Entering Gaussian System, Link 0=g03 Input=dmabn_mp2.com Output=dmabn_mp2.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-1597.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 1598. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevD.01 13-Oct-2005 17-Oct-2006 ****************************************** %rwf=/scratch/dmabn_mp2 %int=/scratch/dmabn_mp2 %d2e=/scratch/dmabn_mp2 %nosave %mem=100MW %chk=/scratch/dmabn_mp2 %nproc=4 Will use up to 4 processors via shared memory. Default route: MaxDisk=100GB ---------------------------------- # opt mp2/6-31G* geom=connectivity ---------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2,27=13421772800/1; 9/15=2,16=-3,27=13421772800/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2,27=13421772800/1; 9/15=2,16=-3,27=13421772800/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- dmabn at MP2/6-31G* ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 1 A8 2 D7 0 C 1 B10 6 A9 5 D8 0 N 1 B11 6 A10 5 D9 0 N 4 B12 3 A11 2 D10 0 C 13 B13 4 A12 3 D11 0 H 14 B14 13 A13 4 D12 0 H 14 B15 13 A14 4 D13 0 H 14 B16 13 A15 4 D14 0 C 13 B17 4 A16 3 D15 0 H 18 B18 13 A17 4 D16 0 H 18 B19 13 A18 4 D17 0 H 18 B20 13 A19 4 D18 0 Variables: B1 1.4014 B2 1.4014 B3 1.4014 B4 1.4014 B5 1.4014 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.54 B11 2.6866 B12 1.47 B13 1.47 B14 1.07 B15 1.07 B16 1.07 B17 1.47 B18 1.07 B19 1.07 B20 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120.00098 A11 120. A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -180. D7 180. D8 180. D9 180. D10 180. D11 30. D12 -180. D13 60. D14 -60. D15 -90. D16 -180. D17 60. D18 -60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.4014 estimate D2E/DX2 ! ! R3 R(1,11) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4014 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4014 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4014 estimate D2E/DX2 ! ! R9 R(4,13) 1.47 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.1466 estimate D2E/DX2 ! ! R14 R(13,14) 1.47 estimate D2E/DX2 ! ! R15 R(13,18) 1.47 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.07 estimate D2E/DX2 ! ! R19 R(18,19) 1.07 estimate D2E/DX2 ! ! R20 R(18,20) 1.07 estimate D2E/DX2 ! ! R21 R(18,21) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0 estimate D2E/DX2 ! ! A19 A(4,13,14) 109.4712 estimate D2E/DX2 ! ! A20 A(4,13,18) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A25 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A26 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A27 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(13,18,19) 109.4712 estimate D2E/DX2 ! ! A29 A(13,18,20) 109.4712 estimate D2E/DX2 ! ! A30 A(13,18,21) 109.4712 estimate D2E/DX2 ! ! A31 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A32 A(19,18,21) 109.4712 estimate D2E/DX2 ! ! A33 A(20,18,21) 109.4712 estimate D2E/DX2 ! ! A34 L(1,11,12,2,-1) 179.9977 estimate D2E/DX2 ! ! A35 L(1,11,12,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,9) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,13,14) 30.0 estimate D2E/DX2 ! ! D22 D(3,4,13,18) -90.0 estimate D2E/DX2 ! ! D23 D(5,4,13,14) -150.0 estimate D2E/DX2 ! ! D24 D(5,4,13,18) 90.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 0.0 estimate D2E/DX2 ! ! D29 D(4,13,14,15) 180.0 estimate D2E/DX2 ! ! D30 D(4,13,14,16) 60.0 estimate D2E/DX2 ! ! D31 D(4,13,14,17) -60.0 estimate D2E/DX2 ! ! D32 D(18,13,14,15) -60.0 estimate D2E/DX2 ! ! D33 D(18,13,14,16) 180.0 estimate D2E/DX2 ! ! D34 D(18,13,14,17) 60.0 estimate D2E/DX2 ! ! D35 D(4,13,18,19) 180.0 estimate D2E/DX2 ! ! D36 D(4,13,18,20) 60.0 estimate D2E/DX2 ! ! D37 D(4,13,18,21) -60.0 estimate D2E/DX2 ! ! D38 D(14,13,18,19) 60.0 estimate D2E/DX2 ! ! D39 D(14,13,18,20) -60.0 estimate D2E/DX2 ! ! D40 D(14,13,18,21) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.401400 3 6 0 1.213648 0.000000 2.102100 4 6 0 2.427296 0.000000 1.401400 5 6 0 2.427296 0.000000 0.000000 6 6 0 1.213648 0.000000 -0.700700 7 1 0 -0.926647 0.000000 1.936400 8 1 0 1.213648 0.000000 3.172100 9 1 0 3.353943 0.000000 -0.535000 10 1 0 1.213648 0.000000 -1.770700 11 6 0 -1.333679 0.000000 -0.770000 12 7 0 -2.326687 0.000000 -1.343260 13 7 0 3.700353 0.000000 2.136400 14 6 0 3.524581 -0.692965 3.420847 15 1 0 4.451228 -0.692965 3.955847 16 1 0 3.215698 -1.701770 3.242514 17 1 0 2.778873 -0.188562 3.999118 18 6 0 4.124706 1.385929 2.381400 19 1 0 5.051353 1.385929 2.916400 20 1 0 3.378998 1.890332 2.959671 21 1 0 4.252649 1.890332 1.446462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 C 2.802800 2.427296 1.401400 0.000000 5 C 2.427296 2.802800 2.427296 1.401400 0.000000 6 C 1.401400 2.427296 2.802800 2.427296 1.401400 7 H 2.146700 1.070000 2.146700 3.396345 3.872800 8 H 3.396345 2.146700 1.070000 2.146700 3.396345 9 H 3.396345 3.872800 3.396345 2.146700 1.070000 10 H 2.146700 3.396345 3.872800 3.396345 2.146700 11 C 1.540000 2.548270 3.838989 4.342800 3.838989 12 N 2.686600 3.598143 4.940089 5.489400 4.940111 13 N 4.272800 3.772644 2.486942 1.470000 2.486942 14 C 4.960349 4.120805 2.749492 2.400500 3.658747 15 H 5.995194 5.178690 3.794536 3.331921 4.497246 16 H 4.873462 4.077553 2.864397 2.628174 3.745864 17 H 4.873462 3.808652 2.466609 2.628174 4.018968 18 C 4.960349 4.460314 3.236212 2.400500 3.236212 19 H 5.995194 5.452723 4.160753 3.331921 4.160753 20 H 4.873462 4.173630 2.999587 2.628174 3.638508 21 H 4.873462 4.654075 3.638508 2.628174 2.999587 6 7 8 9 10 6 C 0.000000 7 H 3.396345 0.000000 8 H 3.872800 2.471400 0.000000 9 H 2.146700 4.942800 4.280590 0.000000 10 H 1.070000 4.280590 4.942800 2.471400 0.000000 11 C 2.548270 2.736837 4.693509 4.693509 2.736837 12 N 3.598174 3.565990 5.737809 5.737843 3.566045 13 N 3.772644 4.631321 2.693767 2.693767 4.631321 14 C 4.775747 4.743123 2.425384 4.019707 5.724751 15 H 5.713629 5.786182 3.402408 4.674606 6.614791 16 H 4.738477 4.664867 2.628533 4.145448 5.660083 17 H 4.957194 4.245143 1.780293 4.574329 5.981328 18 C 4.460314 5.256899 3.319678 3.319678 5.256899 19 H 5.452723 6.214313 4.088296 4.088296 6.214313 20 H 4.654075 4.812382 2.882225 3.973249 5.535206 21 H 4.173630 5.535206 3.973249 2.882225 4.812382 11 12 13 14 15 11 C 0.000000 12 N 1.146600 0.000000 13 N 5.812800 6.959400 0.000000 14 C 6.453378 7.577219 1.470000 0.000000 15 H 7.501932 8.631388 2.086720 1.070000 0.000000 16 H 6.300248 7.392116 2.086720 1.070000 1.747303 17 H 6.300248 7.392111 2.086720 1.070000 1.747303 18 C 6.453378 7.577226 1.470000 2.400500 2.628174 19 H 7.501932 8.631395 2.086720 2.628174 2.400500 20 H 6.300248 7.392118 2.086720 2.628174 2.969085 21 H 6.300248 7.392129 2.086720 3.331921 3.606919 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 C 3.331921 2.628174 0.000000 19 H 3.606919 2.969085 1.070000 0.000000 20 H 3.606919 2.400500 1.070000 1.747303 0.000000 21 H 4.147803 3.606919 1.070000 1.747303 1.747303 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858836 -0.008665 -0.005072 2 6 0 -1.058857 -1.132688 0.240949 3 6 0 0.336260 -1.032336 0.154345 4 6 0 0.931398 0.192039 -0.178280 5 6 0 0.131418 1.316062 -0.424301 6 6 0 -1.263699 1.215710 -0.337697 7 1 0 -1.513257 -2.067526 0.494916 8 1 0 0.947063 -1.890553 0.342188 9 1 0 0.585818 2.250899 -0.678267 10 1 0 -1.874501 2.073927 -0.525540 11 6 0 -3.391932 -0.118942 0.090097 12 7 0 -4.533387 -0.201092 0.160965 13 7 0 2.394807 0.297303 -0.269123 14 6 0 2.954298 -0.996915 -0.684897 15 1 0 4.019501 -0.920295 -0.751020 16 1 0 2.556136 -1.267129 -1.640591 17 1 0 2.694506 -1.745373 0.034283 18 6 0 2.941815 0.668531 1.043840 19 1 0 4.007018 0.745152 0.977717 20 1 0 2.682023 -0.079926 1.763020 21 1 0 2.534566 1.610581 1.346479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4202299 0.5605823 0.5164085 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 545.8402293204 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.499401655 A.U. after 16 cycles Convg = 0.4758D-08 -V/T = 2.0019 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7156031877D-01 E2= -0.1936484041D+00 alpha-beta T2 = 0.3794376039D+00 E2= -0.1074503091D+01 beta-beta T2 = 0.7156031877D-01 E2= -0.1936484041D+00 ANorm= 0.1233919868D+01 E2 = -0.1461799899D+01 EUMP2 = -0.45696120155390D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.57810 -15.57311 -11.29802 -11.29459 -11.28024 Alpha occ. eigenvalues -- -11.27145 -11.27048 -11.25489 -11.25460 -11.25293 Alpha occ. eigenvalues -- -11.25169 -1.25340 -1.21908 -1.16305 -1.04149 Alpha occ. eigenvalues -- -1.03729 -0.97464 -0.90290 -0.85883 -0.82141 Alpha occ. eigenvalues -- -0.75228 -0.68687 -0.67331 -0.65096 -0.63591 Alpha occ. eigenvalues -- -0.61600 -0.60752 -0.59366 -0.56570 -0.54481 Alpha occ. eigenvalues -- -0.53684 -0.53497 -0.52481 -0.51354 -0.47271 Alpha occ. eigenvalues -- -0.46599 -0.39737 -0.35777 -0.33854 Alpha virt. eigenvalues -- 0.09684 0.11522 0.21525 0.21875 0.23646 Alpha virt. eigenvalues -- 0.25770 0.26442 0.28488 0.29349 0.30136 Alpha virt. eigenvalues -- 0.31059 0.32090 0.33864 0.34531 0.35181 Alpha virt. eigenvalues -- 0.37139 0.39809 0.41319 0.42920 0.46427 Alpha virt. eigenvalues -- 0.48303 0.50581 0.53494 0.57346 0.66641 Alpha virt. eigenvalues -- 0.67210 0.71577 0.72402 0.73426 0.74832 Alpha virt. eigenvalues -- 0.76017 0.76738 0.77793 0.79264 0.79728 Alpha virt. eigenvalues -- 0.81111 0.81817 0.82915 0.84311 0.87602 Alpha virt. eigenvalues -- 0.88400 0.91021 0.92934 0.93984 0.94752 Alpha virt. eigenvalues -- 0.99269 1.01567 1.02761 1.07205 1.07565 Alpha virt. eigenvalues -- 1.09924 1.10664 1.11247 1.11735 1.12691 Alpha virt. eigenvalues -- 1.13959 1.14699 1.15798 1.16837 1.18810 Alpha virt. eigenvalues -- 1.19523 1.22885 1.23857 1.24536 1.25814 Alpha virt. eigenvalues -- 1.29124 1.31694 1.34425 1.38429 1.40150 Alpha virt. eigenvalues -- 1.42067 1.44360 1.46122 1.48868 1.60663 Alpha virt. eigenvalues -- 1.61784 1.64056 1.65455 1.68252 1.69800 Alpha virt. eigenvalues -- 1.71445 1.72766 1.76211 1.79886 1.81798 Alpha virt. eigenvalues -- 1.82326 1.85199 1.95488 2.03715 2.06619 Alpha virt. eigenvalues -- 2.06831 2.09101 2.10152 2.10990 2.17327 Alpha virt. eigenvalues -- 2.19560 2.26773 2.28343 2.29089 2.30136 Alpha virt. eigenvalues -- 2.30207 2.31915 2.34338 2.36045 2.36785 Alpha virt. eigenvalues -- 2.41665 2.43446 2.44163 2.45799 2.49173 Alpha virt. eigenvalues -- 2.52985 2.58916 2.59981 2.60256 2.60581 Alpha virt. eigenvalues -- 2.61639 2.74252 2.78486 2.83548 2.85373 Alpha virt. eigenvalues -- 2.91826 2.93858 2.96475 2.97956 2.99569 Alpha virt. eigenvalues -- 3.08062 3.09271 3.12488 3.15553 3.17328 Alpha virt. eigenvalues -- 3.27369 3.29222 3.48637 3.60216 3.80192 Alpha virt. eigenvalues -- 4.40578 4.51288 4.51820 4.52851 4.62463 Alpha virt. eigenvalues -- 4.69585 4.71593 4.73610 4.75980 4.95860 Alpha virt. eigenvalues -- 5.18043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878145 0.552754 -0.049941 -0.022117 -0.048863 0.545540 2 C 0.552754 4.871012 0.522806 -0.036568 -0.032409 -0.039119 3 C -0.049941 0.522806 5.031277 0.536701 -0.050984 -0.032451 4 C -0.022117 -0.036568 0.536701 4.643494 0.578677 -0.043370 5 C -0.048863 -0.032409 -0.050984 0.578677 4.929685 0.531058 6 C 0.545540 -0.039119 -0.032451 -0.043370 0.531058 4.885571 7 H -0.029225 0.378544 -0.023846 0.001193 0.000209 0.002122 8 H 0.001810 -0.023470 0.385055 -0.031410 0.002062 0.000284 9 H 0.002159 0.000004 0.003326 -0.026345 0.377318 -0.028121 10 H -0.030484 0.002201 0.000135 0.001883 -0.023788 0.379135 11 C 0.305946 -0.029406 0.002232 0.000267 0.001896 -0.029686 12 N -0.066703 0.000579 -0.000040 0.000004 -0.000036 0.000623 13 N 0.000087 0.003818 -0.065857 0.290958 -0.047938 0.002334 14 C -0.000027 0.000464 -0.012404 -0.068104 0.002690 -0.000055 15 H 0.000000 0.000002 0.000473 0.005320 -0.000054 0.000000 16 H 0.000000 -0.000170 -0.000667 -0.000105 0.000242 -0.000031 17 H -0.000015 0.000021 -0.004736 -0.007967 -0.000282 0.000020 18 C 0.000038 -0.000210 -0.001938 -0.061429 -0.004775 -0.000212 19 H 0.000000 0.000005 -0.000114 0.006221 -0.000040 0.000000 20 H -0.000019 -0.000317 0.003205 -0.002308 0.000859 0.000036 21 H -0.000006 0.000011 0.000158 -0.002186 0.001270 -0.000081 7 8 9 10 11 12 1 C -0.029225 0.001810 0.002159 -0.030484 0.305946 -0.066703 2 C 0.378544 -0.023470 0.000004 0.002201 -0.029406 0.000579 3 C -0.023846 0.385055 0.003326 0.000135 0.002232 -0.000040 4 C 0.001193 -0.031410 -0.026345 0.001883 0.000267 0.000004 5 C 0.000209 0.002062 0.377318 -0.023788 0.001896 -0.000036 6 C 0.002122 0.000284 -0.028121 0.379135 -0.029686 0.000623 7 H 0.432715 -0.000896 0.000010 -0.000103 0.000346 0.000287 8 H -0.000896 0.449189 -0.000102 0.000009 -0.000082 0.000000 9 H 0.000010 -0.000102 0.441200 -0.001515 -0.000072 0.000000 10 H -0.000103 0.000009 -0.001515 0.432308 0.000233 0.000275 11 C 0.000346 -0.000082 -0.000072 0.000233 4.516085 0.938006 12 N 0.000287 0.000000 0.000000 0.000275 0.938006 6.585015 13 N -0.000070 -0.004511 0.001912 -0.000064 0.000000 0.000000 14 C 0.000004 -0.004089 -0.000056 0.000002 0.000000 0.000000 15 H 0.000000 0.000179 -0.000006 0.000000 0.000000 0.000000 16 H -0.000004 0.000048 -0.000014 0.000000 0.000000 0.000000 17 H 0.000023 -0.003005 0.000027 0.000000 0.000000 0.000000 18 C 0.000001 0.000266 0.000206 0.000002 0.000000 0.000000 19 H 0.000000 -0.000022 -0.000043 0.000000 0.000000 0.000000 20 H 0.000006 0.000258 0.000114 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 -0.000015 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000087 -0.000027 0.000000 0.000000 -0.000015 0.000038 2 C 0.003818 0.000464 0.000002 -0.000170 0.000021 -0.000210 3 C -0.065857 -0.012404 0.000473 -0.000667 -0.004736 -0.001938 4 C 0.290958 -0.068104 0.005320 -0.000105 -0.007967 -0.061429 5 C -0.047938 0.002690 -0.000054 0.000242 -0.000282 -0.004775 6 C 0.002334 -0.000055 0.000000 -0.000031 0.000020 -0.000212 7 H -0.000070 0.000004 0.000000 -0.000004 0.000023 0.000001 8 H -0.004511 -0.004089 0.000179 0.000048 -0.003005 0.000266 9 H 0.001912 -0.000056 -0.000006 -0.000014 0.000027 0.000206 10 H -0.000064 0.000002 0.000000 0.000000 0.000000 0.000002 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 7.137900 0.276394 -0.036653 -0.039129 -0.058431 0.265739 14 C 0.276394 4.985693 0.402913 0.404934 0.391069 -0.068591 15 H -0.036653 0.402913 0.501245 -0.019284 -0.035714 -0.002968 16 H -0.039129 0.404934 -0.019284 0.495388 -0.037151 0.005133 17 H -0.058431 0.391069 -0.035714 -0.037151 0.610895 -0.004376 18 C 0.265739 -0.068591 -0.002968 0.005133 -0.004376 4.975778 19 H -0.037636 -0.003554 0.002062 -0.000009 -0.000707 0.398054 20 H -0.059638 -0.004611 -0.000823 -0.000314 0.009770 0.390612 21 H -0.037337 0.005143 0.000014 -0.000114 -0.000343 0.402788 19 20 21 1 C 0.000000 -0.000019 -0.000006 2 C 0.000005 -0.000317 0.000011 3 C -0.000114 0.003205 0.000158 4 C 0.006221 -0.002308 -0.002186 5 C -0.000040 0.000859 0.001270 6 C 0.000000 0.000036 -0.000081 7 H 0.000000 0.000006 0.000000 8 H -0.000022 0.000258 0.000002 9 H -0.000043 0.000114 -0.000015 10 H 0.000000 0.000000 0.000002 11 C 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 13 N -0.037636 -0.059638 -0.037337 14 C -0.003554 -0.004611 0.005143 15 H 0.002062 -0.000823 0.000014 16 H -0.000009 -0.000314 -0.000114 17 H -0.000707 0.009770 -0.000343 18 C 0.398054 0.390612 0.402788 19 H 0.513555 -0.034654 -0.021307 20 H -0.034654 0.581286 -0.032796 21 H -0.021307 -0.032796 0.501843 Mulliken atomic charges: 1 1 C -0.039079 2 C -0.170553 3 C -0.242391 4 C 0.237190 5 C -0.216797 6 C -0.173600 7 H 0.238684 8 H 0.228426 9 H 0.230014 10 H 0.239768 11 C 0.294235 12 N -0.458010 13 N -0.591876 14 C -0.307814 15 H 0.183292 16 H 0.191248 17 H 0.140903 18 C -0.294118 19 H 0.178189 20 H 0.149334 21 H 0.182953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039079 2 C 0.068131 3 C -0.013965 4 C 0.237190 5 C 0.013217 6 C 0.066168 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.294235 12 N -0.458010 13 N -0.591876 14 C 0.207631 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.216358 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2154.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3560 Y= -0.3614 Z= 0.4878 Tot= 5.3903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4910 YY= -58.7379 ZZ= -67.4856 XY= -4.0407 XZ= 3.3070 YZ= -0.4454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2528 YY= 12.5003 ZZ= 3.7526 XY= -4.0407 XZ= 3.3070 YZ= -0.4454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 172.9143 YYY= 2.6282 ZZZ= 0.0311 XYY= -0.7701 XXY= 2.6856 XXZ= -0.2368 XZZ= 5.5215 YZZ= -0.7386 YYZ= 0.1336 XYZ= 6.3833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3048.7988 YYYY= -359.5301 ZZZZ= -179.8465 XXXY= -54.1232 XXXZ= 44.1994 YYYX= -0.7624 YYYZ= -11.3735 ZZZX= -1.0137 ZZZY= 4.0819 XXYY= -450.4576 XXZZ= -430.1264 YYZZ= -95.2155 XXYZ= 10.6210 YYXZ= 2.6653 ZZXY= -2.0735 N-N= 5.458402293204D+02 E-N=-2.152665435047D+03 KE= 4.546297259724D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040069693 0.000136979 -0.021641097 2 6 0.010126798 -0.000800109 -0.003850935 3 6 -0.008352939 0.001238095 -0.022644597 4 6 0.016822228 -0.000948301 0.012215089 5 6 -0.017391127 0.001785795 0.006087812 6 6 0.003600222 0.001140669 0.011497043 7 1 -0.011253506 0.000095886 0.005968402 8 1 -0.006160746 0.000526624 0.007472244 9 1 0.011549400 -0.000947328 -0.004802623 10 1 -0.000076695 -0.000303605 -0.012463774 11 6 0.121527051 -0.000307448 0.070251667 12 7 -0.071840895 0.000078422 -0.041475976 13 7 -0.015035808 -0.006217064 -0.011689780 14 6 0.005281536 0.010321842 -0.019328239 15 1 0.014763887 0.000325976 0.006895212 16 1 -0.004322471 -0.015013261 -0.002449021 17 1 -0.007288183 0.005393745 0.020140599 18 6 -0.006265743 -0.019032069 -0.006416362 19 1 0.014903016 -0.000716414 0.007416721 20 1 -0.012707667 0.015423998 0.012435124 21 1 0.002191334 0.007817565 -0.013617513 ------------------------------------------------------------------- Cartesian Forces: Max 0.121527051 RMS 0.023330475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082954028 RMS 0.012931504 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00766 0.00766 0.00766 0.01669 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.03454 0.07537 0.07537 Eigenvalues --- 0.07537 0.07537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16276 0.17820 0.22000 Eigenvalues --- 0.22981 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.41268 0.41640 0.45389 0.45389 0.45389 Eigenvalues --- 0.45389 1.369801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77670834D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.10857565 RMS(Int)= 0.00526165 Iteration 2 RMS(Cart)= 0.00835764 RMS(Int)= 0.00035007 Iteration 3 RMS(Cart)= 0.00005901 RMS(Int)= 0.00034767 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.00542 0.00000 -0.00826 -0.00827 2.63999 R2 2.64826 -0.00404 0.00000 -0.00644 -0.00644 2.64182 R3 2.91018 -0.05742 0.00000 -0.13131 -0.13131 2.77887 R4 2.64826 -0.00623 0.00000 -0.00910 -0.00911 2.63915 R5 2.02201 0.01273 0.00000 0.02293 0.02293 2.04493 R6 2.64826 0.00630 0.00000 0.00983 0.00983 2.65809 R7 2.02201 0.00747 0.00000 0.01346 0.01346 2.03546 R8 2.64826 -0.00203 0.00000 -0.00294 -0.00293 2.64534 R9 2.77790 -0.01065 0.00000 -0.01991 -0.01991 2.75799 R10 2.64826 -0.00832 0.00000 -0.01275 -0.01274 2.63552 R11 2.02201 0.01240 0.00000 0.02234 0.02234 2.04435 R12 2.02201 0.01246 0.00000 0.02245 0.02245 2.04445 R13 2.16676 0.08295 0.00000 0.04353 0.04353 2.21029 R14 2.77790 0.00310 0.00000 0.00580 0.00580 2.78369 R15 2.77790 0.00272 0.00000 0.00508 0.00508 2.78298 R16 2.02201 0.01623 0.00000 0.02924 0.02924 2.05124 R17 2.02201 0.01581 0.00000 0.02848 0.02848 2.05048 R18 2.02201 0.01851 0.00000 0.03333 0.03333 2.05534 R19 2.02201 0.01661 0.00000 0.02992 0.02992 2.05193 R20 2.02201 0.02285 0.00000 0.04115 0.04115 2.06316 R21 2.02201 0.01585 0.00000 0.02854 0.02854 2.05055 A1 2.09440 0.00469 0.00000 0.01114 0.01113 2.10552 A2 2.09440 -0.00245 0.00000 -0.00585 -0.00585 2.08855 A3 2.09440 -0.00223 0.00000 -0.00529 -0.00528 2.08912 A4 2.09440 -0.00254 0.00000 -0.00707 -0.00710 2.08730 A5 2.09440 0.00081 0.00000 0.00181 0.00182 2.09621 A6 2.09440 0.00173 0.00000 0.00527 0.00528 2.09967 A7 2.09440 0.00202 0.00000 0.00694 0.00693 2.10133 A8 2.09440 -0.00724 0.00000 -0.02673 -0.02673 2.06767 A9 2.09440 0.00522 0.00000 0.01979 0.01980 2.11419 A10 2.09440 -0.00608 0.00000 -0.01485 -0.01485 2.07954 A11 2.09440 0.03007 0.00000 0.07680 0.07677 2.17116 A12 2.09440 -0.02399 0.00000 -0.06195 -0.06197 2.03242 A13 2.09440 0.00496 0.00000 0.01385 0.01387 2.10826 A14 2.09440 -0.00411 0.00000 -0.01302 -0.01304 2.08136 A15 2.09440 -0.00084 0.00000 -0.00082 -0.00084 2.09355 A16 2.09440 -0.00304 0.00000 -0.01000 -0.01000 2.08440 A17 2.09440 0.00144 0.00000 0.00471 0.00470 2.09910 A18 2.09440 0.00160 0.00000 0.00529 0.00528 2.09968 A19 1.91063 0.01960 0.00000 0.09121 0.09103 2.00166 A20 1.91063 -0.00614 0.00000 -0.00359 -0.00543 1.90520 A21 1.91063 -0.00536 0.00000 0.00046 -0.00104 1.90959 A22 1.91063 -0.00600 0.00000 -0.02776 -0.02769 1.88295 A23 1.91063 -0.00105 0.00000 -0.00259 -0.00316 1.90748 A24 1.91063 0.01632 0.00000 0.06494 0.06473 1.97536 A25 1.91063 -0.00004 0.00000 -0.00815 -0.00845 1.90219 A26 1.91063 -0.00636 0.00000 -0.02646 -0.02606 1.88457 A27 1.91063 -0.00285 0.00000 0.00002 -0.00073 1.90990 A28 1.91063 -0.00277 0.00000 -0.01180 -0.01184 1.89879 A29 1.91063 0.00895 0.00000 0.03594 0.03589 1.94653 A30 1.91063 -0.00070 0.00000 -0.00369 -0.00379 1.90684 A31 1.91063 -0.00213 0.00000 -0.00584 -0.00582 1.90481 A32 1.91063 -0.00051 0.00000 -0.00695 -0.00705 1.90358 A33 1.91063 -0.00283 0.00000 -0.00766 -0.00777 1.90286 A34 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 A35 3.14159 -0.00008 0.00000 -0.00021 -0.00021 3.14138 D1 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 D2 3.14159 -0.00025 0.00000 -0.00322 -0.00327 3.13832 D3 3.14159 -0.00002 0.00000 -0.00025 -0.00021 3.14138 D4 0.00000 -0.00027 0.00000 -0.00344 -0.00348 -0.00348 D5 0.00000 0.00025 0.00000 0.00327 0.00331 0.00331 D6 3.14159 -0.00016 0.00000 -0.00195 -0.00199 3.13961 D7 3.14159 0.00028 0.00000 0.00348 0.00352 -3.13808 D8 0.00000 -0.00014 0.00000 -0.00174 -0.00178 -0.00178 D9 0.00000 -0.00043 0.00000 -0.00553 -0.00562 -0.00562 D10 3.14159 -0.00042 0.00000 -0.00539 -0.00556 3.13604 D11 3.14159 -0.00018 0.00000 -0.00234 -0.00235 3.13924 D12 0.00000 -0.00017 0.00000 -0.00220 -0.00228 -0.00228 D13 0.00000 0.00059 0.00000 0.00786 0.00785 0.00785 D14 3.14159 -0.00025 0.00000 -0.00352 -0.00390 3.13769 D15 3.14159 0.00059 0.00000 0.00772 0.00778 -3.13381 D16 0.00000 -0.00025 0.00000 -0.00366 -0.00397 -0.00397 D17 0.00000 -0.00034 0.00000 -0.00462 -0.00453 -0.00453 D18 3.14159 0.00010 0.00000 0.00092 0.00107 -3.14052 D19 3.14159 0.00050 0.00000 0.00676 0.00631 -3.13529 D20 0.00000 0.00094 0.00000 0.01230 0.01190 0.01190 D21 0.52360 0.00173 0.00000 0.04040 0.04089 0.56449 D22 -1.57080 0.00005 0.00000 -0.01383 -0.01422 -1.58502 D23 -2.61799 0.00089 0.00000 0.02903 0.02943 -2.58857 D24 1.57080 -0.00079 0.00000 -0.02520 -0.02569 1.54511 D25 0.00000 -0.00009 0.00000 -0.00094 -0.00100 -0.00100 D26 3.14159 0.00033 0.00000 0.00428 0.00429 -3.13730 D27 3.14159 -0.00052 0.00000 -0.00648 -0.00664 3.13496 D28 0.00000 -0.00010 0.00000 -0.00126 -0.00134 -0.00134 D29 3.14159 -0.00359 0.00000 -0.06498 -0.06520 3.07640 D30 1.04720 0.00079 0.00000 -0.03641 -0.03675 1.01045 D31 -1.04720 -0.00506 0.00000 -0.07462 -0.07558 -1.12278 D32 -1.04720 -0.00238 0.00000 -0.01323 -0.01244 -1.05963 D33 3.14159 0.00200 0.00000 0.01534 0.01601 -3.12558 D34 1.04720 -0.00386 0.00000 -0.02287 -0.02282 1.02438 D35 -3.14159 0.01013 0.00000 0.06887 0.06841 -3.07318 D36 1.04720 0.00896 0.00000 0.06124 0.06088 1.10808 D37 -1.04720 0.00737 0.00000 0.05087 0.05047 -0.99673 D38 1.04720 -0.00684 0.00000 -0.04093 -0.04058 1.00662 D39 -1.04720 -0.00801 0.00000 -0.04856 -0.04811 -1.09530 D40 3.14159 -0.00960 0.00000 -0.05893 -0.05852 3.08307 Item Value Threshold Converged? Maximum Force 0.082954 0.000450 NO RMS Force 0.012932 0.000300 NO Maximum Displacement 0.406429 0.001800 NO RMS Displacement 0.113045 0.001200 NO Predicted change in Energy=-1.929512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018529 0.016334 -0.029246 2 6 0 -0.082654 0.020383 1.366300 3 6 0 1.098769 0.012891 2.111028 4 6 0 2.347709 -0.005487 1.464238 5 6 0 2.391013 -0.006564 0.065057 6 6 0 1.215712 0.004875 -0.685677 7 1 0 -1.042693 0.032330 1.865495 8 1 0 1.028268 0.021438 3.185806 9 1 0 3.350657 -0.021698 -0.434133 10 1 0 1.258415 -0.000062 -1.766702 11 6 0 -1.261518 0.023937 -0.814954 12 7 0 -2.250196 0.030104 -1.439871 13 7 0 3.633667 -0.009822 2.154409 14 6 0 3.634557 -0.712016 3.449342 15 1 0 4.650611 -0.705773 3.831239 16 1 0 3.319819 -1.739652 3.300080 17 1 0 2.993946 -0.241648 4.191856 18 6 0 4.081630 1.379300 2.350588 19 1 0 5.069469 1.367940 2.801235 20 1 0 3.398993 1.932670 2.998479 21 1 0 4.136910 1.876782 1.387830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397024 0.000000 3 C 2.414361 1.396580 0.000000 4 C 2.798223 2.432473 1.406601 0.000000 5 C 2.411496 2.795172 2.419973 1.399851 0.000000 6 C 1.397993 2.428293 2.799161 2.429745 1.394656 7 H 2.153882 1.082133 2.155579 3.414273 3.877295 8 H 3.381179 2.131843 1.077122 2.169204 3.405427 9 H 3.393641 3.876978 3.398536 2.147087 1.081821 10 H 2.156295 3.408018 3.881036 3.409628 2.153639 11 C 1.470516 2.479436 3.759315 4.268736 3.757171 12 N 2.640149 3.545832 4.881060 5.438368 4.879239 13 N 4.255299 3.799088 2.535371 1.459466 2.430965 14 C 5.096676 4.323556 2.957499 2.468967 3.673887 15 H 6.101283 5.385817 4.011382 3.375863 4.447337 16 H 5.031150 4.291160 3.068928 2.706038 3.785716 17 H 5.192230 4.185438 2.826009 2.813057 4.177231 18 C 4.932808 4.489626 3.289669 2.389505 3.162666 19 H 5.977139 5.515372 4.251941 3.328940 4.068176 20 H 4.951658 4.294498 3.124764 2.686177 3.658089 21 H 4.768338 4.609924 3.636950 2.598079 2.888749 6 7 8 9 10 6 C 0.000000 7 H 3.407289 0.000000 8 H 3.876054 2.456058 0.000000 9 H 2.149878 4.959106 4.301083 0.000000 10 H 1.081879 4.299883 4.957899 2.480662 0.000000 11 C 2.480674 2.689379 4.609687 4.628096 2.693782 12 N 3.547106 3.519021 5.669682 5.690672 3.523929 13 N 3.729988 4.685465 2.802295 2.603994 4.584433 14 C 4.843875 4.993925 2.720322 3.954556 5.775815 15 H 5.718924 6.068167 3.750571 4.511235 6.583461 16 H 4.832898 4.922344 2.892352 4.110555 5.740021 17 H 5.197424 4.667062 2.223789 4.644932 6.210864 18 C 4.395616 5.320556 3.444473 3.201841 5.179311 19 H 5.372890 6.325977 4.276946 3.918292 6.104229 20 H 4.696394 4.962208 3.050940 3.950280 5.569961 21 H 4.041889 5.518917 4.042112 2.746264 4.664691 11 12 13 14 15 11 C 0.000000 12 N 1.169633 0.000000 13 N 5.725478 6.894946 0.000000 14 C 6.534325 7.686707 1.473067 0.000000 15 H 7.554658 8.714772 2.080933 1.085472 0.000000 16 H 6.405654 7.524908 2.098421 1.085069 1.766930 17 H 6.576295 7.700079 2.148063 1.087638 1.757838 18 C 6.356642 7.501995 1.472691 2.404316 2.619847 19 H 7.413810 8.564711 2.092401 2.608684 2.353007 20 H 6.317111 7.431826 2.130916 2.693165 3.036679 21 H 6.117869 7.225041 2.097658 3.347247 3.592176 16 17 18 19 20 16 H 0.000000 17 H 1.773548 0.000000 18 C 3.348097 2.683430 0.000000 19 H 3.601007 2.971935 1.085835 0.000000 20 H 3.685537 2.513140 1.091776 1.774350 0.000000 21 H 4.171682 3.695493 1.085102 1.768135 1.772522 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878762 -0.015983 -0.008838 2 6 0 -1.119704 -1.157854 0.258814 3 6 0 0.273498 -1.092313 0.187199 4 6 0 0.912517 0.112116 -0.158534 5 6 0 0.134515 1.246001 -0.420452 6 6 0 -1.257071 1.189604 -0.347135 7 1 0 -1.609805 -2.085814 0.522828 8 1 0 0.841095 -1.982156 0.402153 9 1 0 0.624193 2.172956 -0.687486 10 1 0 -1.850782 2.069802 -0.555033 11 6 0 -3.345837 -0.083285 0.065846 12 7 0 -4.512727 -0.136819 0.125372 13 7 0 2.359113 0.279953 -0.254614 14 6 0 3.089340 -0.919195 -0.700417 15 1 0 4.137660 -0.654568 -0.796579 16 1 0 2.712886 -1.228321 -1.670004 17 1 0 3.015453 -1.749728 -0.002052 18 6 0 2.883047 0.714793 1.051229 19 1 0 3.947802 0.904840 0.955231 20 1 0 2.722724 -0.043715 1.819953 21 1 0 2.384815 1.631470 1.349416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4621812 0.5594438 0.5172522 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 545.1827298149 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.509941056 A.U. after 15 cycles Convg = 0.4230D-08 -V/T = 2.0024 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7221578485D-01 E2= -0.1945024527D+00 alpha-beta T2 = 0.3828035880D+00 E2= -0.1078151869D+01 beta-beta T2 = 0.7221578485D-01 E2= -0.1945024527D+00 ANorm= 0.1235813561D+01 E2 = -0.1467156774D+01 EUMP2 = -0.45697709783049D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021992901 0.000352575 -0.013490269 2 6 0.005233612 -0.000802369 0.001782007 3 6 0.002538172 -0.000321179 -0.007589140 4 6 0.012402472 -0.003736735 0.009010192 5 6 -0.006639886 0.001284855 -0.001841172 6 6 0.005315934 0.001020981 0.003238033 7 1 -0.003139144 0.000064500 0.001381803 8 1 0.000986449 -0.000312145 0.006877122 9 1 0.003955121 -0.001105959 -0.000256914 10 1 -0.000415805 -0.000201714 -0.003546709 11 6 0.043127276 -0.000493959 0.027398691 12 7 -0.024351395 0.000214679 -0.015407863 13 7 -0.013305375 0.002582577 0.000220117 14 6 -0.002108569 0.003465723 -0.013946405 15 1 0.004981963 -0.000661009 0.001032269 16 1 -0.001776032 -0.004551405 -0.000491842 17 1 -0.005082144 0.003413260 0.007127387 18 6 -0.002190981 -0.008330098 -0.003361520 19 1 0.005028241 0.000307457 0.001675114 20 1 -0.002996220 0.005018679 0.004133384 21 1 0.000429210 0.002791287 -0.003944284 ------------------------------------------------------------------- Cartesian Forces: Max 0.043127276 RMS 0.009217051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028817263 RMS 0.004799471 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.24D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00764 0.00766 0.00784 0.01665 0.02068 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02071 0.03263 0.07182 0.07307 Eigenvalues --- 0.07612 0.07701 0.15748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16097 0.18283 0.19153 0.21986 Eigenvalues --- 0.23094 0.23791 0.24163 0.25000 0.25000 Eigenvalues --- 0.25001 0.29472 0.34550 0.35740 0.35807 Eigenvalues --- 0.37067 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39421 Eigenvalues --- 0.41291 0.43536 0.45323 0.45389 0.45389 Eigenvalues --- 0.47139 1.300091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.56701592D-03. Quartic linear search produced a step of 0.30227. Iteration 1 RMS(Cart)= 0.07447914 RMS(Int)= 0.00165715 Iteration 2 RMS(Cart)= 0.00269192 RMS(Int)= 0.00015197 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00015194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63999 0.00288 -0.00250 0.01006 0.00755 2.64754 R2 2.64182 0.00313 -0.00195 0.01066 0.00872 2.65055 R3 2.77887 -0.02228 -0.03969 -0.07650 -0.11619 2.66268 R4 2.63915 -0.00157 -0.00275 -0.00303 -0.00579 2.63336 R5 2.04493 0.00342 0.00693 0.00772 0.01465 2.05959 R6 2.65809 -0.00484 0.00297 -0.01608 -0.01312 2.64497 R7 2.03546 0.00680 0.00407 0.02093 0.02500 2.06046 R8 2.64534 0.00098 -0.00088 0.00282 0.00194 2.64728 R9 2.75799 -0.01858 -0.00602 -0.06279 -0.06881 2.68918 R10 2.63552 -0.00235 -0.00385 -0.00416 -0.00800 2.62752 R11 2.04435 0.00364 0.00675 0.00858 0.01533 2.05967 R12 2.04445 0.00353 0.00679 0.00817 0.01495 2.05941 R13 2.21029 0.02882 0.01316 0.01930 0.03246 2.24275 R14 2.78369 -0.00632 0.00175 -0.02353 -0.02178 2.76191 R15 2.78298 -0.00032 0.00154 -0.00202 -0.00048 2.78250 R16 2.05124 0.00502 0.00884 0.01210 0.02094 2.07218 R17 2.05048 0.00489 0.00861 0.01179 0.02040 2.07088 R18 2.05534 0.00934 0.01008 0.02616 0.03623 2.09157 R19 2.05193 0.00527 0.00905 0.01281 0.02186 2.07379 R20 2.06316 0.00687 0.01244 0.01635 0.02878 2.09194 R21 2.05055 0.00480 0.00863 0.01146 0.02009 2.07063 A1 2.10552 -0.00079 0.00336 -0.00361 -0.00027 2.10525 A2 2.08855 0.00027 -0.00177 0.00120 -0.00057 2.08798 A3 2.08912 0.00052 -0.00160 0.00240 0.00079 2.08991 A4 2.08730 0.00011 -0.00215 0.00253 0.00034 2.08764 A5 2.09621 -0.00028 0.00055 -0.00276 -0.00221 2.09401 A6 2.09967 0.00017 0.00159 0.00021 0.00181 2.10148 A7 2.10133 -0.00026 0.00209 -0.00440 -0.00235 2.09897 A8 2.06767 0.00160 -0.00808 0.01742 0.00933 2.07700 A9 2.11419 -0.00133 0.00598 -0.01302 -0.00705 2.10714 A10 2.07954 0.00210 -0.00449 0.01112 0.00662 2.08617 A11 2.17116 -0.00427 0.02320 -0.03370 -0.01050 2.16066 A12 2.03242 0.00217 -0.01873 0.02257 0.00384 2.03626 A13 2.10826 -0.00004 0.00419 -0.00300 0.00119 2.10945 A14 2.08136 -0.00162 -0.00394 -0.01029 -0.01426 2.06709 A15 2.09355 0.00166 -0.00025 0.01323 0.01294 2.10650 A16 2.08440 -0.00111 -0.00302 -0.00268 -0.00575 2.07865 A17 2.09910 -0.00001 0.00142 -0.00308 -0.00173 2.09737 A18 2.09968 0.00112 0.00160 0.00566 0.00719 2.10686 A19 2.00166 -0.00502 0.02751 -0.04307 -0.01647 1.98519 A20 1.90520 0.00254 -0.00164 0.02919 0.02695 1.93216 A21 1.90959 0.00324 -0.00031 0.03074 0.02989 1.93949 A22 1.88295 -0.00078 -0.00837 -0.00211 -0.01047 1.87247 A23 1.90748 -0.00018 -0.00095 -0.00249 -0.00369 1.90379 A24 1.97536 0.00178 0.01957 0.00523 0.02471 2.00007 A25 1.90219 -0.00016 -0.00255 -0.00405 -0.00677 1.89542 A26 1.88457 -0.00005 -0.00788 0.00669 -0.00104 1.88353 A27 1.90990 -0.00066 -0.00022 -0.00348 -0.00399 1.90591 A28 1.89879 -0.00020 -0.00358 -0.00107 -0.00469 1.89410 A29 1.94653 0.00290 0.01085 0.01903 0.02977 1.97630 A30 1.90684 0.00038 -0.00115 0.00270 0.00143 1.90827 A31 1.90481 -0.00110 -0.00176 -0.00588 -0.00767 1.89714 A32 1.90358 -0.00077 -0.00213 -0.00950 -0.01169 1.89189 A33 1.90286 -0.00127 -0.00235 -0.00585 -0.00837 1.89450 A34 3.14156 0.00003 0.00000 0.00014 0.00015 3.14171 A35 3.14138 -0.00007 -0.00006 -0.00031 -0.00037 3.14101 D1 -0.00001 0.00024 0.00000 0.01128 0.01131 0.01130 D2 3.13832 0.00009 -0.00099 0.00410 0.00313 3.14145 D3 3.14138 0.00002 -0.00006 0.00121 0.00117 -3.14064 D4 -0.00348 -0.00013 -0.00105 -0.00597 -0.00700 -0.01048 D5 0.00331 0.00008 0.00100 0.00363 0.00463 0.00794 D6 3.13961 -0.00034 -0.00060 -0.01571 -0.01628 3.12333 D7 -3.13808 0.00029 0.00106 0.01371 0.01477 -3.12330 D8 -0.00178 -0.00012 -0.00054 -0.00564 -0.00613 -0.00791 D9 -0.00562 -0.00028 -0.00170 -0.01343 -0.01515 -0.02077 D10 3.13604 -0.00002 -0.00168 -0.00077 -0.00243 3.13361 D11 3.13924 -0.00013 -0.00071 -0.00623 -0.00693 3.13231 D12 -0.00228 0.00014 -0.00069 0.00643 0.00578 0.00350 D13 0.00785 0.00003 0.00237 0.00077 0.00315 0.01100 D14 3.13769 0.00003 -0.00118 0.00088 -0.00041 3.13728 D15 -3.13381 -0.00025 0.00235 -0.01223 -0.00979 3.13958 D16 -0.00397 -0.00025 -0.00120 -0.01212 -0.01335 -0.01732 D17 -0.00453 0.00029 -0.00137 0.01438 0.01311 0.00858 D18 -3.14052 0.00052 0.00032 0.02542 0.02575 -3.11477 D19 -3.13529 0.00034 0.00191 0.01465 0.01652 -3.11877 D20 0.01190 0.00057 0.00360 0.02569 0.02915 0.04106 D21 0.56449 0.00036 0.01236 -0.07079 -0.05843 0.50606 D22 -1.58502 -0.00227 -0.00430 -0.10298 -0.10726 -1.69228 D23 -2.58857 0.00036 0.00889 -0.07074 -0.06187 -2.65044 D24 1.54511 -0.00227 -0.00777 -0.10294 -0.11070 1.43441 D25 -0.00100 -0.00035 -0.00030 -0.01662 -0.01690 -0.01790 D26 -3.13730 0.00006 0.00130 0.00276 0.00415 -3.13315 D27 3.13496 -0.00059 -0.00201 -0.02781 -0.02991 3.10504 D28 -0.00134 -0.00018 -0.00041 -0.00843 -0.00886 -0.01020 D29 3.07640 -0.00205 -0.01971 -0.06945 -0.08905 2.98734 D30 1.01045 -0.00131 -0.01111 -0.06202 -0.07311 0.93734 D31 -1.12278 -0.00155 -0.02285 -0.05932 -0.08236 -1.20513 D32 -1.05963 0.00020 -0.00376 -0.03815 -0.04175 -1.10138 D33 -3.12558 0.00094 0.00484 -0.03072 -0.02581 3.13180 D34 1.02438 0.00070 -0.00690 -0.02802 -0.03505 0.98933 D35 -3.07318 -0.00051 0.02068 0.02456 0.04545 -3.02773 D36 1.10808 -0.00083 0.01840 0.02065 0.03932 1.14741 D37 -0.99673 -0.00134 0.01525 0.01401 0.02944 -0.96729 D38 1.00662 0.00185 -0.01227 0.03765 0.02516 1.03178 D39 -1.09530 0.00153 -0.01454 0.03374 0.01904 -1.07627 D40 3.08307 0.00102 -0.01769 0.02711 0.00916 3.09223 Item Value Threshold Converged? Maximum Force 0.028817 0.000450 NO RMS Force 0.004799 0.000300 NO Maximum Displacement 0.297457 0.001800 NO RMS Displacement 0.075557 0.001200 NO Predicted change in Energy=-3.773241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009620 0.015386 -0.020581 2 6 0 -0.074601 -0.046118 1.377577 3 6 0 1.103214 -0.046042 2.122316 4 6 0 2.345203 -0.010010 1.477945 5 6 0 2.395977 0.039395 0.078858 6 6 0 1.229077 0.063319 -0.676816 7 1 0 -1.042809 -0.082852 1.876652 8 1 0 1.040869 -0.086587 3.210125 9 1 0 3.372471 0.041220 -0.405300 10 1 0 1.271389 0.093847 -1.765357 11 6 0 -1.200324 0.016504 -0.773965 12 7 0 -2.203174 0.017796 -1.408637 13 7 0 3.592476 -0.002224 2.163025 14 6 0 3.556920 -0.679212 3.457832 15 1 0 4.590757 -0.751663 3.816102 16 1 0 3.162412 -1.692476 3.321554 17 1 0 2.963362 -0.158773 4.233632 18 6 0 4.104518 1.371842 2.296522 19 1 0 5.115265 1.327490 2.721628 20 1 0 3.474791 2.011520 2.944383 21 1 0 4.166383 1.833898 1.304904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401018 0.000000 3 C 2.415405 1.393515 0.000000 4 C 2.791311 2.422154 1.399660 0.000000 5 C 2.407771 2.792443 2.419557 1.400879 0.000000 6 C 1.402609 2.435587 2.804093 2.427778 1.390421 7 H 2.162550 1.089886 2.160352 3.412169 3.882300 8 H 3.398734 2.145727 1.090349 2.169700 3.414238 9 H 3.404000 3.881828 3.397939 2.145814 1.089933 10 H 2.165960 3.421887 3.893822 3.418021 2.160739 11 C 1.409029 2.429054 3.701167 4.200305 3.696108 12 N 2.595840 3.506836 4.837758 5.387102 4.833767 13 N 4.212309 3.750508 2.489981 1.423055 2.403558 14 C 5.030114 4.232756 2.864470 2.415791 3.644400 15 H 6.039203 5.311287 3.940783 3.325589 4.405658 16 H 4.914107 4.119198 2.896414 2.626293 3.755246 17 H 5.193003 4.171206 2.816117 2.828084 4.198016 18 C 4.912746 4.507783 3.323939 2.382178 3.100413 19 H 5.958673 5.534256 4.282794 3.317966 4.004741 20 H 4.991662 4.391690 3.245572 2.740984 3.642025 21 H 4.743722 4.639578 3.685830 2.597429 2.803171 6 7 8 9 10 6 C 0.000000 7 H 3.420969 0.000000 8 H 3.894381 2.473839 0.000000 9 H 2.160636 4.971659 4.303952 0.000000 10 H 1.089791 4.318676 4.984087 2.503411 0.000000 11 C 2.431793 2.657151 4.572367 4.587698 2.664246 12 N 3.509699 3.485642 5.645146 5.665250 3.493655 13 N 3.695219 4.644823 2.759390 2.578097 4.563864 14 C 4.802658 4.900336 2.596744 3.934061 5.753519 15 H 5.670221 5.995485 3.662136 4.464653 6.548723 16 H 4.775726 4.728902 2.663126 4.115734 5.713456 17 H 5.212443 4.648712 2.179164 4.661229 6.238145 18 C 4.338333 5.365389 3.513920 3.099402 5.114563 19 H 5.315074 6.373769 4.340386 3.803880 6.035751 20 H 4.685275 5.092657 3.224384 3.887535 5.542030 21 H 3.961052 5.580010 4.133639 2.601689 4.564566 11 12 13 14 15 11 C 0.000000 12 N 1.186811 0.000000 13 N 5.621138 6.807843 0.000000 14 C 6.404959 7.572783 1.461541 0.000000 15 H 7.429361 8.605084 2.071446 1.096551 0.000000 16 H 6.223130 7.354539 2.093823 1.095862 1.780415 17 H 6.514831 7.652416 2.169724 1.106812 1.781646 18 C 6.277434 7.439666 1.472435 2.419778 2.656092 19 H 7.336520 8.504937 2.097395 2.645239 2.407459 20 H 6.297849 7.427181 2.163223 2.740513 3.104907 21 H 6.035409 7.157709 2.106439 3.364857 3.629233 16 17 18 19 20 16 H 0.000000 17 H 1.795481 0.000000 18 C 3.365753 2.719818 0.000000 19 H 3.646058 3.020898 1.097403 0.000000 20 H 3.736231 2.575635 1.107008 1.791276 0.000000 21 H 4.184513 3.741049 1.095733 1.778745 1.788223 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873291 -0.012198 -0.000908 2 6 0 -1.115902 -1.161365 0.261064 3 6 0 0.274404 -1.101154 0.188206 4 6 0 0.910971 0.093140 -0.168857 5 6 0 0.141042 1.231692 -0.439726 6 6 0 -1.245851 1.193110 -0.348560 7 1 0 -1.614357 -2.092400 0.530449 8 1 0 0.854365 -1.999522 0.401373 9 1 0 0.653601 2.145246 -0.740818 10 1 0 -1.842896 2.078142 -0.567421 11 6 0 -3.279053 -0.072328 0.073778 12 7 0 -4.463107 -0.122752 0.136984 13 7 0 2.323362 0.240335 -0.261445 14 6 0 3.021673 -0.993768 -0.615641 15 1 0 4.067639 -0.730887 -0.813814 16 1 0 2.583992 -1.402213 -1.533531 17 1 0 3.009370 -1.772113 0.171162 18 6 0 2.868423 0.821880 0.976610 19 1 0 3.935506 1.028084 0.824606 20 1 0 2.756813 0.159267 1.856356 21 1 0 2.359681 1.769257 1.187059 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4361566 0.5756219 0.5264788 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 548.3865157738 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.506761090 A.U. after 16 cycles Convg = 0.3931D-08 -V/T = 2.0024 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7286046996D-01 E2= -0.1957211696D+00 alpha-beta T2 = 0.3850756881D+00 E2= -0.1081342243D+01 beta-beta T2 = 0.7286046996D-01 E2= -0.1957211696D+00 ANorm= 0.1237253664D+01 E2 = -0.1472784582D+01 EUMP2 = -0.45697954567231D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010817478 0.000130944 0.008020012 2 6 0.000803943 -0.000531052 0.001985144 3 6 -0.002811184 -0.001231294 0.003411244 4 6 0.002787297 0.000082559 -0.002076308 5 6 -0.000660711 0.001451398 -0.004349532 6 6 0.004199299 -0.000361859 0.000056795 7 1 0.001421184 0.000182727 -0.001426243 8 1 0.000269076 0.000207848 -0.003221853 9 1 -0.001636589 -0.000157852 0.000931555 10 1 -0.000652632 -0.000042387 0.001986065 11 6 -0.022296677 0.000043102 -0.014027887 12 7 0.004618756 0.000039900 0.002899925 13 7 -0.002931643 0.004699453 0.007154745 14 6 0.004108641 -0.000688168 0.000887284 15 1 -0.002338885 -0.000607607 0.000744230 16 1 0.000614719 0.002481650 0.000833754 17 1 0.001787101 -0.000742433 -0.002611010 18 6 0.003762024 -0.001260702 -0.001381606 19 1 -0.002185383 0.000478706 -0.000789512 20 1 0.000735033 -0.003138398 -0.001477348 21 1 -0.000410846 -0.001036534 0.002450548 ------------------------------------------------------------------- Cartesian Forces: Max 0.022296677 RMS 0.004313309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020888761 RMS 0.002722559 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 6.49D-01 RLast= 3.08D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00718 0.00766 0.00782 0.01668 0.02060 Eigenvalues --- 0.02070 0.02070 0.02071 0.02071 0.02071 Eigenvalues --- 0.02071 0.02074 0.02727 0.07002 0.07083 Eigenvalues --- 0.07633 0.07770 0.15765 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16085 0.16329 0.18589 0.19745 0.21990 Eigenvalues --- 0.23096 0.23652 0.24998 0.25000 0.25000 Eigenvalues --- 0.28482 0.33722 0.34754 0.35770 0.36934 Eigenvalues --- 0.37167 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38878 0.39953 Eigenvalues --- 0.41291 0.43383 0.45281 0.45389 0.46169 Eigenvalues --- 0.47482 1.286611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55015438D-03. Quartic linear search produced a step of -0.27588. Iteration 1 RMS(Cart)= 0.07929612 RMS(Int)= 0.00178435 Iteration 2 RMS(Cart)= 0.00259111 RMS(Int)= 0.00008811 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00008810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64754 0.00125 -0.00208 0.00421 0.00213 2.64967 R2 2.65055 0.00252 -0.00241 0.00650 0.00409 2.65464 R3 2.66268 0.02089 0.03206 0.01362 0.04568 2.70836 R4 2.63336 0.00118 0.00160 0.00001 0.00161 2.63497 R5 2.05959 -0.00192 -0.00404 0.00105 -0.00300 2.05659 R6 2.64497 0.00276 0.00362 0.00018 0.00380 2.64878 R7 2.06046 -0.00324 -0.00690 0.00187 -0.00503 2.05543 R8 2.64728 0.00303 -0.00054 0.00531 0.00478 2.65205 R9 2.68918 0.00555 0.01898 -0.01100 0.00799 2.69717 R10 2.62752 0.00000 0.00221 -0.00253 -0.00032 2.62720 R11 2.05967 -0.00188 -0.00423 0.00134 -0.00289 2.05678 R12 2.05941 -0.00201 -0.00412 0.00098 -0.00315 2.05626 R13 2.24275 -0.00545 -0.00896 0.00722 -0.00174 2.24101 R14 2.76191 -0.00044 0.00601 -0.00773 -0.00172 2.76019 R15 2.78250 -0.00407 0.00013 -0.00805 -0.00791 2.77459 R16 2.07218 -0.00192 -0.00578 0.00303 -0.00275 2.06944 R17 2.07088 -0.00262 -0.00563 0.00156 -0.00407 2.06681 R18 2.09157 -0.00314 -0.01000 0.00560 -0.00440 2.08717 R19 2.07379 -0.00234 -0.00603 0.00255 -0.00348 2.07031 R20 2.09194 -0.00310 -0.00794 0.00332 -0.00462 2.08732 R21 2.07063 -0.00268 -0.00554 0.00136 -0.00419 2.06645 A1 2.10525 -0.00326 0.00007 -0.00977 -0.00969 2.09556 A2 2.08798 0.00159 0.00016 0.00455 0.00471 2.09268 A3 2.08991 0.00167 -0.00022 0.00519 0.00497 2.09488 A4 2.08764 0.00191 -0.00009 0.00553 0.00544 2.09308 A5 2.09401 -0.00159 0.00061 -0.00621 -0.00560 2.08840 A6 2.10148 -0.00032 -0.00050 0.00060 0.00010 2.10159 A7 2.09897 0.00114 0.00065 0.00262 0.00328 2.10225 A8 2.07700 -0.00048 -0.00257 0.00165 -0.00092 2.07607 A9 2.10714 -0.00065 0.00194 -0.00433 -0.00238 2.10476 A10 2.08617 -0.00300 -0.00183 -0.00620 -0.00803 2.07814 A11 2.16066 0.00085 0.00290 -0.00091 0.00198 2.16265 A12 2.03626 0.00215 -0.00106 0.00717 0.00611 2.04237 A13 2.10945 0.00109 -0.00033 0.00352 0.00319 2.11264 A14 2.06709 -0.00066 0.00393 -0.00679 -0.00286 2.06423 A15 2.10650 -0.00043 -0.00357 0.00311 -0.00046 2.10604 A16 2.07865 0.00212 0.00159 0.00414 0.00575 2.08439 A17 2.09737 -0.00165 0.00048 -0.00617 -0.00567 2.09170 A18 2.10686 -0.00047 -0.00198 0.00186 -0.00011 2.10676 A19 1.98519 0.00286 0.00454 0.01770 0.02215 2.00734 A20 1.93216 0.00105 -0.00744 0.02452 0.01669 1.94885 A21 1.93949 -0.00264 -0.00825 0.01153 0.00276 1.94225 A22 1.87247 0.00267 0.00289 0.00894 0.01183 1.88430 A23 1.90379 0.00064 0.00102 0.00174 0.00275 1.90654 A24 2.00007 -0.00190 -0.00682 -0.00109 -0.00790 1.99217 A25 1.89542 -0.00079 0.00187 -0.00320 -0.00136 1.89406 A26 1.88353 -0.00066 0.00029 -0.00365 -0.00334 1.88019 A27 1.90591 0.00009 0.00110 -0.00279 -0.00168 1.90423 A28 1.89410 0.00111 0.00130 0.00401 0.00531 1.89941 A29 1.97630 -0.00289 -0.00821 -0.00392 -0.01211 1.96419 A30 1.90827 0.00046 -0.00039 0.00287 0.00249 1.91075 A31 1.89714 0.00058 0.00212 -0.00099 0.00115 1.89829 A32 1.89189 0.00002 0.00323 -0.00109 0.00213 1.89402 A33 1.89450 0.00081 0.00231 -0.00084 0.00149 1.89599 A34 3.14171 0.00005 -0.00004 0.00018 0.00014 3.14185 A35 3.14101 -0.00005 0.00010 -0.00026 -0.00016 3.14086 D1 0.01130 0.00009 -0.00312 0.00799 0.00486 0.01615 D2 3.14145 -0.00002 -0.00086 0.00091 0.00003 3.14148 D3 -3.14064 0.00009 -0.00032 0.00341 0.00308 -3.13755 D4 -0.01048 -0.00001 0.00193 -0.00367 -0.00174 -0.01222 D5 0.00794 -0.00011 -0.00128 -0.00138 -0.00265 0.00528 D6 3.12333 -0.00003 0.00449 -0.00864 -0.00416 3.11917 D7 -3.12330 -0.00012 -0.00408 0.00320 -0.00087 -3.12418 D8 -0.00791 -0.00004 0.00169 -0.00406 -0.00238 -0.01029 D9 -0.02077 -0.00005 0.00418 -0.00810 -0.00394 -0.02471 D10 3.13361 -0.00004 0.00067 -0.00220 -0.00156 3.13204 D11 3.13231 0.00007 0.00191 -0.00095 0.00096 3.13327 D12 0.00350 0.00007 -0.00160 0.00495 0.00334 0.00684 D13 0.01100 0.00000 -0.00087 0.00158 0.00071 0.01170 D14 3.13728 0.00020 0.00011 0.00657 0.00667 -3.13924 D15 3.13958 -0.00001 0.00270 -0.00438 -0.00170 3.13789 D16 -0.01732 0.00020 0.00368 0.00061 0.00426 -0.01306 D17 0.00858 -0.00004 -0.00362 0.00511 0.00148 0.01006 D18 -3.11477 0.00011 -0.00710 0.01544 0.00834 -3.10643 D19 -3.11877 -0.00022 -0.00456 0.00053 -0.00405 -3.12282 D20 0.04106 -0.00007 -0.00804 0.01085 0.00281 0.04387 D21 0.50606 -0.00139 0.01612 -0.11281 -0.09648 0.40958 D22 -1.69228 -0.00093 0.02959 -0.16227 -0.13293 -1.82520 D23 -2.65044 -0.00123 0.01707 -0.10805 -0.09074 -2.74118 D24 1.43441 -0.00078 0.03054 -0.15752 -0.12719 1.30722 D25 -0.01790 0.00007 0.00466 -0.00522 -0.00056 -0.01846 D26 -3.13315 0.00001 -0.00114 0.00220 0.00104 -3.13211 D27 3.10504 -0.00008 0.00825 -0.01588 -0.00762 3.09743 D28 -0.01020 -0.00014 0.00244 -0.00846 -0.00602 -0.01622 D29 2.98734 -0.00065 0.02457 -0.08486 -0.06034 2.92700 D30 0.93734 -0.00152 0.02017 -0.08692 -0.06683 0.87051 D31 -1.20513 -0.00078 0.02272 -0.08384 -0.06118 -1.26632 D32 -1.10138 0.00086 0.01152 -0.02830 -0.01671 -1.11809 D33 3.13180 -0.00001 0.00712 -0.03036 -0.02319 3.10861 D34 0.98933 0.00073 0.00967 -0.02728 -0.01755 0.97178 D35 -3.02773 0.00092 -0.01254 0.04826 0.03560 -2.99213 D36 1.14741 0.00127 -0.01085 0.04924 0.03828 1.18568 D37 -0.96729 0.00185 -0.00812 0.05090 0.04268 -0.92461 D38 1.03178 -0.00163 -0.00694 -0.00301 -0.00985 1.02193 D39 -1.07627 -0.00127 -0.00525 -0.00204 -0.00718 -1.08345 D40 3.09223 -0.00070 -0.00253 -0.00038 -0.00278 3.08945 Item Value Threshold Converged? Maximum Force 0.020889 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.232154 0.001800 NO RMS Displacement 0.079403 0.001200 NO Predicted change in Energy=-1.169335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023014 0.012045 -0.029608 2 6 0 -0.089239 -0.118247 1.364900 3 6 0 1.082880 -0.116404 2.120140 4 6 0 2.332102 -0.014712 1.492612 5 6 0 2.385740 0.099496 0.094889 6 6 0 1.223472 0.124792 -0.667536 7 1 0 -1.058466 -0.205015 1.852210 8 1 0 1.012554 -0.209438 3.201557 9 1 0 3.363294 0.144067 -0.381580 10 1 0 1.271703 0.204674 -1.751652 11 6 0 -1.228374 0.015079 -0.804956 12 7 0 -2.225595 0.018051 -1.446731 13 7 0 3.576321 -0.008428 2.191906 14 6 0 3.546149 -0.633482 3.511692 15 1 0 4.580387 -0.765136 3.846743 16 1 0 3.078295 -1.618944 3.433082 17 1 0 3.016566 -0.042118 4.279621 18 6 0 4.156608 1.338877 2.253462 19 1 0 5.171840 1.268389 2.659154 20 1 0 3.567442 2.025071 2.887561 21 1 0 4.213887 1.757643 1.244931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402146 0.000000 3 C 2.420933 1.394365 0.000000 4 C 2.804361 2.426916 1.401673 0.000000 5 C 2.413555 2.790316 2.417787 1.403406 0.000000 6 C 1.404775 2.431681 2.801620 2.432028 1.390252 7 H 2.158822 1.088301 2.159861 3.414890 3.878590 8 H 3.400277 2.143729 1.087688 2.167861 3.410640 9 H 3.407110 3.878013 3.395104 2.145032 1.088403 10 H 2.163062 3.416042 3.889668 3.420209 2.159134 11 C 1.433201 2.454319 3.730331 4.237534 3.725409 12 N 2.619091 3.533818 4.866894 5.423414 4.862884 13 N 4.229747 3.759299 2.496810 1.427282 2.413837 14 C 5.069166 4.253261 2.876018 2.435872 3.682166 15 H 6.068065 5.327609 3.954057 3.340637 4.431757 16 H 4.926304 4.069735 2.821901 2.625984 3.817879 17 H 5.273655 4.259979 2.899658 2.869959 4.234380 18 C 4.943899 4.576021 3.403442 2.395813 3.054746 19 H 5.982838 5.592567 4.350607 3.327354 3.962842 20 H 5.045149 4.503734 3.368664 2.762727 3.592112 21 H 4.756353 4.695770 3.752499 2.596864 2.722897 6 7 8 9 10 6 C 0.000000 7 H 3.415425 0.000000 8 H 3.889226 2.471817 0.000000 9 H 2.158931 4.966249 4.299979 0.000000 10 H 1.088125 4.311074 4.977242 2.501105 0.000000 11 C 2.458144 2.671674 4.596120 4.612949 2.680031 12 N 3.537599 3.506418 5.669563 5.690880 3.515523 13 N 3.705409 4.651375 2.762735 2.586786 4.572563 14 C 4.841049 4.913242 2.587490 3.974366 5.794688 15 H 5.695574 6.007375 3.668038 4.492959 6.574949 16 H 4.826598 4.648778 2.511493 4.212016 5.785398 17 H 5.264732 4.746024 2.281728 4.677786 6.283448 18 C 4.313875 5.453586 3.630598 3.000060 5.064586 19 H 5.288128 6.452812 4.447228 3.712277 5.983124 20 H 4.663043 5.238727 3.408677 3.777186 5.486945 21 H 3.907213 5.658491 4.236311 2.443905 4.477463 11 12 13 14 15 11 C 0.000000 12 N 1.185890 0.000000 13 N 5.662758 6.848549 0.000000 14 C 6.469170 7.636982 1.460629 0.000000 15 H 7.482563 8.657693 2.078278 1.095098 0.000000 16 H 6.259265 7.390777 2.093397 1.093711 1.776622 17 H 6.623874 7.763697 2.161716 1.104485 1.776422 18 C 6.332803 7.494567 1.468248 2.417851 2.673014 19 H 7.384686 8.552409 2.096250 2.643256 2.428046 20 H 6.377665 7.508229 2.149217 2.730915 3.119509 21 H 6.070978 7.192925 2.102917 3.361779 3.642549 16 17 18 19 20 16 H 0.000000 17 H 1.790760 0.000000 18 C 3.361989 2.704101 0.000000 19 H 3.649465 2.998091 1.095559 0.000000 20 H 3.716948 2.552364 1.104563 1.788527 0.000000 21 H 4.180780 3.725864 1.093518 1.776815 1.785397 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883167 -0.011881 -0.001308 2 6 0 -1.130134 -1.168715 0.245051 3 6 0 0.261612 -1.120945 0.174240 4 6 0 0.914851 0.070167 -0.171038 5 6 0 0.149119 1.217286 -0.430504 6 6 0 -1.237788 1.189524 -0.338211 7 1 0 -1.637003 -2.095846 0.505648 8 1 0 0.830468 -2.025555 0.377094 9 1 0 0.667474 2.126286 -0.729917 10 1 0 -1.826657 2.079894 -0.549140 11 6 0 -3.313435 -0.060354 0.076479 12 7 0 -4.496892 -0.100058 0.141190 13 7 0 2.332763 0.201440 -0.268128 14 6 0 3.052981 -1.045216 -0.514239 15 1 0 4.083127 -0.792075 -0.786193 16 1 0 2.590152 -1.568692 -1.355646 17 1 0 3.092059 -1.723798 0.356328 18 6 0 2.890595 0.920666 0.883953 19 1 0 3.948722 1.129651 0.691749 20 1 0 2.806942 0.345410 1.823178 21 1 0 2.365815 1.871859 1.008927 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4513277 0.5703785 0.5171259 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.6994466326 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.509075444 A.U. after 15 cycles Convg = 0.8140D-08 -V/T = 2.0026 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7279788775D-01 E2= -0.1954806018D+00 alpha-beta T2 = 0.3850890651D+00 E2= -0.1081015311D+01 beta-beta T2 = 0.7279788775D-01 E2= -0.1954806018D+00 ANorm= 0.1237208487D+01 E2 = -0.1471976515D+01 EUMP2 = -0.45698105195882D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 9.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046450 0.000066777 0.001139580 2 6 -0.000169522 -0.000317942 -0.000621437 3 6 -0.001059220 -0.001747155 0.001583559 4 6 0.005063050 0.000830307 0.001626663 5 6 -0.000862810 0.001285743 -0.002186552 6 6 0.001472136 -0.000528057 0.000248085 7 1 0.000687081 0.000144421 -0.000284861 8 1 0.000161361 0.000381633 -0.001199327 9 1 -0.001046620 -0.000103146 -0.000305043 10 1 0.000022521 0.000004649 0.000783342 11 6 -0.004334504 0.000014532 -0.002791947 12 7 0.003452569 0.000036184 0.002209850 13 7 -0.005631811 0.001407339 0.002239285 14 6 0.001232229 0.000219325 -0.000487980 15 1 -0.001038853 0.000047968 -0.000105285 16 1 0.000625079 0.001063433 0.000358411 17 1 0.000001439 -0.000228233 -0.001451545 18 6 0.001939228 -0.001179228 -0.001330818 19 1 -0.001153903 0.000170765 -0.000416900 20 1 0.000489543 -0.001438521 -0.000667748 21 1 0.000104557 -0.000130796 0.001660668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631811 RMS 0.001563275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004099112 RMS 0.000930302 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.29D+00 RLast= 2.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00364 0.00767 0.00820 0.01658 0.02044 Eigenvalues --- 0.02070 0.02071 0.02071 0.02071 0.02072 Eigenvalues --- 0.02072 0.02089 0.02430 0.07038 0.07168 Eigenvalues --- 0.07583 0.07685 0.15829 0.15948 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.16282 0.18850 0.19891 0.21995 Eigenvalues --- 0.23101 0.23508 0.24998 0.25000 0.25000 Eigenvalues --- 0.28600 0.34278 0.34995 0.35797 0.36306 Eigenvalues --- 0.37200 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37673 0.41234 Eigenvalues --- 0.43083 0.43648 0.45028 0.45385 0.46598 Eigenvalues --- 0.49742 1.306251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22819849D-03. Quartic linear search produced a step of 0.43222. Iteration 1 RMS(Cart)= 0.13107749 RMS(Int)= 0.01025866 Iteration 2 RMS(Cart)= 0.02924186 RMS(Int)= 0.00034178 Iteration 3 RMS(Cart)= 0.00039626 RMS(Int)= 0.00024441 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64967 -0.00084 0.00092 -0.00253 -0.00163 2.64804 R2 2.65464 0.00028 0.00177 0.00176 0.00351 2.65815 R3 2.70836 0.00106 0.01974 -0.01113 0.00861 2.71697 R4 2.63497 -0.00008 0.00069 -0.00133 -0.00064 2.63433 R5 2.05659 -0.00075 -0.00129 -0.00019 -0.00149 2.05511 R6 2.64878 0.00092 0.00164 0.00309 0.00476 2.65354 R7 2.05543 -0.00124 -0.00217 -0.00197 -0.00415 2.05129 R8 2.65205 0.00176 0.00206 0.00682 0.00891 2.66096 R9 2.69717 -0.00309 0.00345 -0.02136 -0.01790 2.67927 R10 2.62720 -0.00128 -0.00014 -0.00619 -0.00633 2.62087 R11 2.05678 -0.00081 -0.00125 -0.00039 -0.00164 2.05515 R12 2.05626 -0.00078 -0.00136 -0.00033 -0.00169 2.05457 R13 2.24101 -0.00410 -0.00075 0.00167 0.00092 2.24192 R14 2.76019 -0.00201 -0.00074 -0.01089 -0.01163 2.74856 R15 2.77459 -0.00185 -0.00342 -0.00868 -0.01210 2.76249 R16 2.06944 -0.00102 -0.00119 -0.00010 -0.00128 2.06815 R17 2.06681 -0.00125 -0.00176 -0.00135 -0.00310 2.06371 R18 2.08717 -0.00113 -0.00190 0.00123 -0.00067 2.08651 R19 2.07031 -0.00123 -0.00151 -0.00093 -0.00244 2.06787 R20 2.08732 -0.00154 -0.00200 -0.00074 -0.00274 2.08458 R21 2.06645 -0.00158 -0.00181 -0.00273 -0.00454 2.06191 A1 2.09556 -0.00025 -0.00419 -0.00308 -0.00730 2.08826 A2 2.09268 0.00017 0.00203 0.00165 0.00370 2.09638 A3 2.09488 0.00009 0.00215 0.00140 0.00356 2.09844 A4 2.09308 0.00033 0.00235 0.00189 0.00422 2.09730 A5 2.08840 -0.00012 -0.00242 -0.00125 -0.00369 2.08472 A6 2.10159 -0.00022 0.00004 -0.00074 -0.00071 2.10088 A7 2.10225 0.00021 0.00142 0.00258 0.00404 2.10630 A8 2.07607 -0.00001 -0.00040 -0.00121 -0.00164 2.07444 A9 2.10476 -0.00020 -0.00103 -0.00131 -0.00236 2.10240 A10 2.07814 -0.00092 -0.00347 -0.00622 -0.00976 2.06838 A11 2.16265 -0.00134 0.00086 -0.00365 -0.00298 2.15967 A12 2.04237 0.00227 0.00264 0.01010 0.01255 2.05492 A13 2.11264 0.00000 0.00138 0.00181 0.00320 2.11584 A14 2.06423 0.00075 -0.00124 0.00385 0.00254 2.06677 A15 2.10604 -0.00075 -0.00020 -0.00598 -0.00626 2.09978 A16 2.08439 0.00064 0.00248 0.00302 0.00551 2.08990 A17 2.09170 -0.00026 -0.00245 -0.00182 -0.00427 2.08743 A18 2.10676 -0.00038 -0.00005 -0.00114 -0.00119 2.10557 A19 2.00734 -0.00025 0.00957 0.01439 0.02286 2.03021 A20 1.94885 0.00183 0.00721 0.02890 0.03518 1.98403 A21 1.94225 -0.00124 0.00119 0.00253 0.00220 1.94445 A22 1.88430 0.00060 0.00511 0.00489 0.00999 1.89428 A23 1.90654 0.00056 0.00119 0.00482 0.00598 1.91252 A24 1.99217 -0.00144 -0.00341 -0.00763 -0.01103 1.98114 A25 1.89406 -0.00023 -0.00059 -0.00169 -0.00235 1.89171 A26 1.88019 0.00041 -0.00145 0.00142 0.00000 1.88019 A27 1.90423 0.00014 -0.00073 -0.00163 -0.00235 1.90188 A28 1.89941 0.00016 0.00230 0.00040 0.00265 1.90206 A29 1.96419 -0.00116 -0.00524 -0.00737 -0.01260 1.95158 A30 1.91075 0.00104 0.00107 0.01139 0.01246 1.92321 A31 1.89829 0.00019 0.00050 -0.00208 -0.00160 1.89669 A32 1.89402 -0.00025 0.00092 -0.00170 -0.00084 1.89318 A33 1.89599 0.00005 0.00065 -0.00059 0.00009 1.89608 A34 3.14185 0.00003 0.00006 0.00024 0.00030 3.14216 A35 3.14086 -0.00005 -0.00007 -0.00038 -0.00045 3.14041 D1 0.01615 0.00007 0.00210 0.00735 0.00943 0.02559 D2 3.14148 -0.00001 0.00001 0.00000 -0.00001 3.14147 D3 -3.13755 0.00006 0.00133 0.00450 0.00585 -3.13171 D4 -0.01222 -0.00001 -0.00075 -0.00284 -0.00360 -0.01583 D5 0.00528 -0.00013 -0.00115 -0.00871 -0.00982 -0.00454 D6 3.11917 -0.00003 -0.00180 -0.00624 -0.00801 3.11116 D7 -3.12418 -0.00012 -0.00038 -0.00586 -0.00623 -3.13041 D8 -0.01029 -0.00002 -0.00103 -0.00339 -0.00442 -0.01471 D9 -0.02471 0.00003 -0.00170 -0.00043 -0.00219 -0.02690 D10 3.13204 -0.00006 -0.00068 -0.00513 -0.00587 3.12617 D11 3.13327 0.00011 0.00041 0.00697 0.00737 3.14064 D12 0.00684 0.00002 0.00144 0.00227 0.00369 0.01053 D13 0.01170 -0.00007 0.00031 -0.00505 -0.00470 0.00701 D14 -3.13924 0.00032 0.00288 0.02500 0.02773 -3.11151 D15 3.13789 0.00003 -0.00073 -0.00028 -0.00095 3.13693 D16 -0.01306 0.00042 0.00184 0.02978 0.03148 0.01842 D17 0.01006 -0.00001 0.00064 0.00363 0.00424 0.01430 D18 -3.10643 0.00017 0.00361 0.01814 0.02179 -3.08463 D19 -3.12282 -0.00035 -0.00175 -0.02430 -0.02615 3.13421 D20 0.04387 -0.00018 0.00122 -0.00979 -0.00860 0.03528 D21 0.40958 -0.00135 -0.04170 -0.18377 -0.22505 0.18453 D22 -1.82520 -0.00104 -0.05745 -0.22593 -0.28400 -2.10920 D23 -2.74118 -0.00098 -0.03922 -0.15436 -0.19297 -2.93414 D24 1.30722 -0.00067 -0.05497 -0.19652 -0.25192 1.05530 D25 -0.01846 0.00010 -0.00024 0.00320 0.00295 -0.01551 D26 -3.13211 0.00000 0.00045 0.00071 0.00117 -3.13094 D27 3.09743 -0.00005 -0.00329 -0.01151 -0.01480 3.08263 D28 -0.01622 -0.00016 -0.00260 -0.01400 -0.01658 -0.03280 D29 2.92700 -0.00033 -0.02608 -0.02206 -0.04803 2.87897 D30 0.87051 -0.00070 -0.02888 -0.02546 -0.05431 0.81621 D31 -1.26632 -0.00030 -0.02644 -0.02165 -0.04804 -1.31436 D32 -1.11809 0.00089 -0.00722 0.03314 0.02589 -1.09220 D33 3.10861 0.00052 -0.01002 0.02974 0.01962 3.12823 D34 0.97178 0.00093 -0.00758 0.03355 0.02589 0.99767 D35 -2.99213 -0.00016 0.01539 0.03291 0.04833 -2.94380 D36 1.18568 0.00025 0.01654 0.03998 0.05656 1.24224 D37 -0.92461 0.00023 0.01845 0.03768 0.05622 -0.86839 D38 1.02193 -0.00030 -0.00426 -0.01322 -0.01755 1.00437 D39 -1.08345 0.00010 -0.00310 -0.00615 -0.00932 -1.09277 D40 3.08945 0.00009 -0.00120 -0.00845 -0.00967 3.07978 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.475193 0.001800 NO RMS Displacement 0.157904 0.001200 NO Predicted change in Energy=-8.722923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039637 0.001620 -0.032285 2 6 0 -0.102052 -0.264856 1.342010 3 6 0 1.060425 -0.253353 2.111310 4 6 0 2.309479 -0.007779 1.518595 5 6 0 2.359585 0.234782 0.132430 6 6 0 1.205802 0.250206 -0.637015 7 1 0 -1.066694 -0.456476 1.806163 8 1 0 0.985651 -0.448392 3.176518 9 1 0 3.332362 0.371308 -0.334262 10 1 0 1.256555 0.428717 -1.708290 11 6 0 -1.240839 0.001443 -0.822386 12 7 0 -2.231742 0.002120 -1.474762 13 7 0 3.534799 -0.015796 2.231829 14 6 0 3.485720 -0.527459 3.592450 15 1 0 4.508520 -0.729862 3.925115 16 1 0 2.925609 -1.464768 3.610979 17 1 0 3.031374 0.176441 4.311617 18 6 0 4.261893 1.250580 2.163876 19 1 0 5.271780 1.102760 2.558471 20 1 0 3.765075 2.040641 2.751954 21 1 0 4.340889 1.584386 1.128082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401282 0.000000 3 C 2.422839 1.394025 0.000000 4 C 2.814900 2.431615 1.404192 0.000000 5 C 2.416147 2.787899 2.417036 1.408119 0.000000 6 C 1.406631 2.427408 2.797856 2.435428 1.386903 7 H 2.155130 1.087515 2.158473 3.417977 3.875385 8 H 3.398550 2.140608 1.085495 2.166880 3.408943 9 H 3.405619 3.874247 3.395987 2.150134 1.087536 10 H 2.161370 3.410453 3.884975 3.422274 2.154655 11 C 1.437757 2.460155 3.737286 4.252650 3.732181 12 N 2.624131 3.541337 4.874787 5.439023 4.870060 13 N 4.231207 3.752398 2.488671 1.417807 2.418965 14 C 5.083972 4.243294 2.854990 2.440182 3.717651 15 H 6.073040 5.305283 3.925087 3.338941 4.464630 16 H 4.921011 3.969224 2.682432 2.623071 3.912691 17 H 5.322702 4.339547 2.985082 2.890682 4.233239 18 C 4.988606 4.692124 3.537510 2.410762 2.962666 19 H 6.011296 5.676991 4.446854 3.330146 3.888437 20 H 5.136675 4.717831 3.603882 2.799278 3.478280 21 H 4.800064 4.817176 3.886576 2.610386 2.595827 6 7 8 9 10 6 C 0.000000 7 H 3.410682 0.000000 8 H 3.883238 2.467805 0.000000 9 H 2.151414 4.961687 4.301690 0.000000 10 H 1.087232 4.304931 4.970318 2.490025 0.000000 11 C 2.466231 2.673814 4.599004 4.614026 2.684095 12 N 3.546840 3.511712 5.673534 5.691775 3.522036 13 N 3.704760 4.642103 2.752768 2.603009 4.573022 14 C 4.867357 4.890842 2.535665 4.031175 5.829348 15 H 5.716774 5.970570 3.612510 4.553923 6.607029 16 H 4.893293 4.495831 2.232759 4.370532 5.887754 17 H 5.275141 4.844796 2.421539 4.659695 6.281155 18 C 4.264438 5.606767 3.826971 2.806749 4.970029 19 H 5.241198 6.570650 4.599887 3.558689 5.897594 20 H 4.608757 5.520516 3.755094 3.535342 5.365142 21 H 3.837235 5.819524 4.425596 2.151078 4.346688 11 12 13 14 15 11 C 0.000000 12 N 1.186375 0.000000 13 N 5.668795 6.855081 0.000000 14 C 6.489289 7.658099 1.454475 0.000000 15 H 7.491909 8.667503 2.079721 1.094419 0.000000 16 H 6.258097 7.390182 2.091097 1.092069 1.773238 17 H 6.681349 7.823872 2.148467 1.104132 1.775592 18 C 6.384212 7.547559 1.461845 2.409293 2.661755 19 H 7.420061 8.589600 2.091642 2.629970 2.410143 20 H 6.480232 7.614625 2.133656 2.716544 3.099146 21 H 6.120925 7.244159 2.104429 3.356235 3.634177 16 17 18 19 20 16 H 0.000000 17 H 1.787637 0.000000 18 C 3.354530 2.698285 0.000000 19 H 3.633798 2.991824 1.094271 0.000000 20 H 3.705471 2.538918 1.103114 1.785278 0.000000 21 H 4.179131 3.719144 1.091117 1.773284 1.782327 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892865 0.009779 -0.000218 2 6 0 1.155808 1.187330 0.183394 3 6 0 -0.236509 1.159290 0.120359 4 6 0 -0.917187 -0.036779 -0.158659 5 6 0 -0.162228 -1.207439 -0.364550 6 6 0 1.221983 -1.194687 -0.279127 7 1 0 1.677856 2.116669 0.398995 8 1 0 -0.786829 2.081200 0.280137 9 1 0 -0.687105 -2.121144 -0.633589 10 1 0 1.796040 -2.102139 -0.449603 11 6 0 3.328268 0.037773 0.077105 12 7 0 4.512686 0.060085 0.141467 13 7 0 -2.327161 -0.132242 -0.272841 14 6 0 -3.056848 1.125001 -0.321773 15 1 0 -4.072886 0.924009 -0.675354 16 1 0 -2.573267 1.801489 -1.029678 17 1 0 -3.135172 1.627260 0.658384 18 6 0 -2.931464 -1.063250 0.678491 19 1 0 -3.975295 -1.232258 0.396923 20 1 0 -2.902674 -0.672118 1.709532 21 1 0 -2.407479 -2.019996 0.653741 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4760807 0.5717615 0.5086672 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4936477183 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.509927221 A.U. after 17 cycles Convg = 0.8570D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7278136681D-01 E2= -0.1955747136D+00 alpha-beta T2 = 0.3847138910D+00 E2= -0.1080857567D+01 beta-beta T2 = 0.7278136681D-01 E2= -0.1955747136D+00 ANorm= 0.1237043502D+01 E2 = -0.1472006995D+01 EUMP2 = -0.45698193421600D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001153704 -0.000139666 -0.000515709 2 6 -0.000514392 0.000630148 -0.001505273 3 6 0.000389173 -0.001830135 0.000666275 4 6 0.004140887 0.001029934 0.001360256 5 6 0.000223242 0.000268657 0.000244932 6 6 -0.001174632 -0.000675270 -0.000222268 7 1 0.000392763 -0.000053217 0.000421784 8 1 -0.000545570 0.000773339 -0.000146304 9 1 -0.001541374 -0.000055709 -0.001359130 10 1 0.000410765 0.000150870 0.000123513 11 6 -0.001591494 -0.000012867 -0.001182812 12 7 0.004167246 0.000042625 0.002746636 13 7 -0.005711446 -0.000729120 -0.001079765 14 6 -0.000063558 0.000084503 0.001575353 15 1 -0.000397296 0.000331220 -0.000717583 16 1 0.001239994 -0.000063396 0.000142624 17 1 -0.000844521 -0.000487290 -0.000985480 18 6 0.001740619 0.000781831 -0.000301581 19 1 -0.000457711 -0.000001986 -0.000341160 20 1 0.000533036 -0.000395547 -0.000434370 21 1 0.000757971 0.000351075 0.001510062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711446 RMS 0.001344508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004990961 RMS 0.001084928 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.01D+00 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00396 0.00768 0.00933 0.01626 0.02014 Eigenvalues --- 0.02070 0.02071 0.02071 0.02071 0.02073 Eigenvalues --- 0.02075 0.02104 0.02194 0.07092 0.07222 Eigenvalues --- 0.07513 0.07664 0.15229 0.15856 0.15992 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16131 0.16748 0.18860 0.20321 0.21989 Eigenvalues --- 0.23076 0.23468 0.24997 0.25000 0.25000 Eigenvalues --- 0.28810 0.34012 0.34809 0.35768 0.35970 Eigenvalues --- 0.37186 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37623 0.41222 Eigenvalues --- 0.43187 0.43531 0.45101 0.45387 0.46528 Eigenvalues --- 0.50887 1.293731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.78414192D-04. Quartic linear search produced a step of 0.02915. Iteration 1 RMS(Cart)= 0.04855191 RMS(Int)= 0.00086803 Iteration 2 RMS(Cart)= 0.00128911 RMS(Int)= 0.00013394 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00013394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 -0.00129 -0.00005 -0.00337 -0.00345 2.64459 R2 2.65815 -0.00118 0.00010 -0.00106 -0.00098 2.65716 R3 2.71697 -0.00301 0.00025 0.00037 0.00062 2.71758 R4 2.63433 -0.00020 -0.00002 -0.00045 -0.00047 2.63386 R5 2.05511 -0.00016 -0.00004 -0.00124 -0.00129 2.05382 R6 2.65354 0.00047 0.00014 0.00382 0.00399 2.65752 R7 2.05129 -0.00024 -0.00012 -0.00301 -0.00313 2.04816 R8 2.66096 0.00136 0.00026 0.00691 0.00719 2.66815 R9 2.67927 -0.00309 -0.00052 -0.01214 -0.01266 2.66661 R10 2.62087 -0.00018 -0.00018 -0.00253 -0.00272 2.61815 R11 2.05515 -0.00080 -0.00005 -0.00301 -0.00305 2.05209 R12 2.05457 -0.00008 -0.00005 -0.00113 -0.00118 2.05339 R13 2.24192 -0.00499 0.00003 -0.00331 -0.00329 2.23864 R14 2.74856 0.00006 -0.00034 -0.00346 -0.00379 2.74476 R15 2.76249 0.00190 -0.00035 -0.00002 -0.00037 2.76211 R16 2.06815 -0.00065 -0.00004 -0.00239 -0.00243 2.06572 R17 2.06371 -0.00058 -0.00009 -0.00305 -0.00314 2.06057 R18 2.08651 -0.00061 -0.00002 -0.00251 -0.00253 2.08397 R19 2.06787 -0.00055 -0.00007 -0.00262 -0.00269 2.06518 R20 2.08458 -0.00075 -0.00008 -0.00338 -0.00346 2.08112 R21 2.06191 -0.00127 -0.00013 -0.00537 -0.00550 2.05641 A1 2.08826 0.00038 -0.00021 -0.00333 -0.00357 2.08469 A2 2.09638 -0.00003 0.00011 0.00231 0.00243 2.09881 A3 2.09844 -0.00035 0.00010 0.00104 0.00116 2.09959 A4 2.09730 0.00015 0.00012 0.00240 0.00252 2.09983 A5 2.08472 0.00050 -0.00011 0.00127 0.00116 2.08588 A6 2.10088 -0.00064 -0.00002 -0.00368 -0.00370 2.09717 A7 2.10630 0.00026 0.00012 0.00366 0.00376 2.11006 A8 2.07444 -0.00062 -0.00005 -0.00508 -0.00524 2.06920 A9 2.10240 0.00036 -0.00007 0.00165 0.00148 2.10387 A10 2.06838 -0.00095 -0.00028 -0.00819 -0.00852 2.05985 A11 2.15967 -0.00269 -0.00009 -0.01016 -0.01041 2.14926 A12 2.05492 0.00363 0.00037 0.01778 0.01796 2.07288 A13 2.11584 -0.00004 0.00009 0.00222 0.00233 2.11817 A14 2.06677 0.00196 0.00007 0.01178 0.01179 2.07856 A15 2.09978 -0.00192 -0.00018 -0.01459 -0.01483 2.08495 A16 2.08990 0.00021 0.00016 0.00343 0.00358 2.09348 A17 2.08743 0.00034 -0.00012 0.00009 -0.00004 2.08738 A18 2.10557 -0.00055 -0.00003 -0.00338 -0.00341 2.10215 A19 2.03021 -0.00109 0.00067 0.01109 0.01118 2.04139 A20 1.98403 0.00272 0.00103 0.03197 0.03267 2.01670 A21 1.94445 -0.00145 0.00006 -0.00235 -0.00302 1.94143 A22 1.89428 -0.00083 0.00029 -0.00055 -0.00026 1.89402 A23 1.91252 0.00061 0.00017 0.00575 0.00593 1.91845 A24 1.98114 -0.00058 -0.00032 -0.00657 -0.00688 1.97426 A25 1.89171 -0.00023 -0.00007 -0.00455 -0.00462 1.88709 A26 1.88019 0.00094 0.00000 0.00555 0.00556 1.88575 A27 1.90188 0.00008 -0.00007 0.00030 0.00024 1.90212 A28 1.90206 -0.00048 0.00008 -0.00248 -0.00242 1.89964 A29 1.95158 0.00015 -0.00037 -0.00461 -0.00499 1.94659 A30 1.92321 0.00165 0.00036 0.01530 0.01565 1.93886 A31 1.89669 -0.00009 -0.00005 -0.00233 -0.00240 1.89429 A32 1.89318 -0.00070 -0.00002 -0.00509 -0.00512 1.88806 A33 1.89608 -0.00058 0.00000 -0.00106 -0.00106 1.89501 A34 3.14216 0.00002 0.00001 0.00019 0.00020 3.14236 A35 3.14041 -0.00005 -0.00001 -0.00037 -0.00038 3.14002 D1 0.02559 -0.00012 0.00027 -0.00178 -0.00148 0.02411 D2 3.14147 -0.00007 0.00000 -0.00243 -0.00245 3.13902 D3 -3.13171 -0.00005 0.00017 -0.00039 -0.00018 -3.13189 D4 -0.01583 0.00000 -0.00011 -0.00104 -0.00115 -0.01698 D5 -0.00454 -0.00007 -0.00029 -0.00720 -0.00745 -0.01199 D6 3.11116 0.00006 -0.00023 -0.00086 -0.00107 3.11009 D7 -3.13041 -0.00014 -0.00018 -0.00860 -0.00876 -3.13917 D8 -0.01471 -0.00001 -0.00013 -0.00227 -0.00238 -0.01709 D9 -0.02690 0.00024 -0.00006 0.01077 0.01066 -0.01625 D10 3.12617 -0.00022 -0.00017 -0.01171 -0.01191 3.11426 D11 3.14064 0.00018 0.00021 0.01136 0.01156 -3.13098 D12 0.01053 -0.00029 0.00011 -0.01112 -0.01101 -0.00048 D13 0.00701 -0.00017 -0.00014 -0.01067 -0.01073 -0.00372 D14 -3.11151 0.00014 0.00081 0.01880 0.01939 -3.09212 D15 3.13693 0.00030 -0.00003 0.01213 0.01224 -3.13401 D16 0.01842 0.00061 0.00092 0.04161 0.04236 0.06078 D17 0.01430 -0.00003 0.00012 0.00157 0.00168 0.01599 D18 -3.08463 0.00023 0.00064 0.01750 0.01828 -3.06635 D19 3.13421 -0.00040 -0.00076 -0.02648 -0.02744 3.10677 D20 0.03528 -0.00014 -0.00025 -0.01054 -0.01084 0.02443 D21 0.18453 -0.00018 -0.00656 -0.04561 -0.05196 0.13258 D22 -2.10920 0.00028 -0.00828 -0.08685 -0.09548 -2.20468 D23 -2.93414 0.00018 -0.00562 -0.01603 -0.02130 -2.95545 D24 1.05530 0.00064 -0.00734 -0.05727 -0.06482 0.99048 D25 -0.01551 0.00014 0.00009 0.00727 0.00731 -0.00820 D26 -3.13094 0.00000 0.00003 0.00082 0.00083 -3.13011 D27 3.08263 -0.00003 -0.00043 -0.00831 -0.00870 3.07392 D28 -0.03280 -0.00017 -0.00048 -0.01477 -0.01519 -0.04799 D29 2.87897 -0.00025 -0.00140 0.04046 0.03918 2.91815 D30 0.81621 0.00016 -0.00158 0.04299 0.04152 0.85773 D31 -1.31436 0.00000 -0.00140 0.04292 0.04164 -1.27271 D32 -1.09220 0.00123 0.00075 0.09652 0.09716 -0.99504 D33 3.12823 0.00164 0.00057 0.09905 0.09950 -3.05545 D34 0.99767 0.00148 0.00075 0.09898 0.09962 1.09729 D35 -2.94380 -0.00029 0.00141 0.02262 0.02410 -2.91970 D36 1.24224 0.00003 0.00165 0.03008 0.03179 1.27404 D37 -0.86839 -0.00046 0.00164 0.02401 0.02571 -0.84267 D38 1.00437 0.00010 -0.00051 -0.02202 -0.02259 0.98178 D39 -1.09277 0.00043 -0.00027 -0.01455 -0.01490 -1.10767 D40 3.07978 -0.00006 -0.00028 -0.02063 -0.02098 3.05881 Item Value Threshold Converged? Maximum Force 0.004991 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.193862 0.001800 NO RMS Displacement 0.048646 0.001200 NO Predicted change in Energy=-4.201001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053135 -0.009508 -0.035618 2 6 0 -0.106895 -0.295732 1.333203 3 6 0 1.054604 -0.270792 2.103214 4 6 0 2.300873 0.021611 1.520980 5 6 0 2.339905 0.284114 0.134222 6 6 0 1.187034 0.275003 -0.634099 7 1 0 -1.065190 -0.513433 1.797409 8 1 0 0.976461 -0.471724 3.165395 9 1 0 3.300765 0.442122 -0.346408 10 1 0 1.235673 0.468605 -1.702213 11 6 0 -1.254098 -0.023915 -0.826544 12 7 0 -2.243052 -0.034678 -1.478631 13 7 0 3.513130 0.002967 2.242997 14 6 0 3.461184 -0.500830 3.604302 15 1 0 4.483918 -0.670101 3.951146 16 1 0 2.932940 -1.454457 3.627591 17 1 0 2.973596 0.196577 4.305752 18 6 0 4.315140 1.222102 2.159913 19 1 0 5.312338 1.016286 2.556840 20 1 0 3.867662 2.040925 2.744822 21 1 0 4.421700 1.551121 1.128125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399459 0.000000 3 C 2.422799 1.393779 0.000000 4 C 2.822290 2.435839 1.406301 0.000000 5 C 2.416961 2.785787 2.415958 1.411925 0.000000 6 C 1.406110 2.422864 2.794336 2.439100 1.385464 7 H 2.153645 1.086835 2.155439 3.419513 3.872589 8 H 3.394141 2.135781 1.083840 2.168305 3.408560 9 H 3.398412 3.870099 3.399137 2.159572 1.085920 10 H 2.160360 3.405944 3.880821 3.423949 2.150781 11 C 1.438084 2.460583 3.738253 4.260371 3.732936 12 N 2.622720 3.540866 4.874413 5.445006 4.868924 13 N 4.232078 3.744533 2.477667 1.411107 2.429492 14 C 5.083390 4.234518 2.845665 2.441208 3.730263 15 H 6.075814 5.298050 3.915928 3.339140 4.480650 16 H 4.942025 3.980886 2.693127 2.648790 3.946891 17 H 5.296325 4.309042 2.958401 2.870213 4.220295 18 C 5.041731 4.747807 3.586509 2.430368 2.980738 19 H 6.046601 5.708482 4.471090 3.336361 3.903910 20 H 5.225684 4.821798 3.697160 2.833769 3.497951 21 H 4.879960 4.895008 3.950633 2.644172 2.631923 6 7 8 9 10 6 C 0.000000 7 H 3.406814 0.000000 8 H 3.877899 2.457939 0.000000 9 H 2.139755 4.956874 4.309323 0.000000 10 H 1.086607 4.301828 4.964375 2.470529 0.000000 11 C 2.466884 2.675901 4.594726 4.603748 2.684834 12 N 3.546073 3.514115 5.667738 5.678308 3.522047 13 N 3.709772 4.628848 2.740591 2.634952 4.579117 14 C 4.872137 4.873714 2.523358 4.064849 5.835392 15 H 5.726005 5.954471 3.599862 4.594111 6.618777 16 H 4.919473 4.496681 2.237677 4.418707 5.914870 17 H 5.253578 4.807046 2.394909 4.670109 6.260193 18 C 4.299831 5.664932 3.876444 2.814067 4.996688 19 H 5.267800 6.602245 4.624320 3.578399 5.921037 20 H 4.660617 5.635190 3.853483 3.526081 5.401451 21 H 3.898330 5.900533 4.484645 2.158848 4.396979 11 12 13 14 15 11 C 0.000000 12 N 1.184636 0.000000 13 N 5.670033 6.854602 0.000000 14 C 6.487969 7.654530 1.452467 0.000000 15 H 7.494579 8.668239 2.076830 1.093132 0.000000 16 H 6.278301 7.408115 2.092320 1.090407 1.767889 17 H 6.653006 7.792688 2.140920 1.102792 1.777061 18 C 6.441111 7.604498 1.461648 2.404994 2.611022 19 H 7.459718 8.629801 2.088651 2.612582 2.339716 20 H 6.576523 7.712751 2.128566 2.713751 3.030619 21 H 6.206139 7.329998 2.113107 3.356269 3.592652 16 17 18 19 20 16 H 0.000000 17 H 1.785348 0.000000 18 C 3.350899 2.730580 0.000000 19 H 3.593412 3.033204 1.092847 0.000000 20 H 3.724336 2.576329 1.101284 1.781097 0.000000 21 H 4.182969 3.745545 1.088207 1.766496 1.777800 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901303 -0.007483 0.000279 2 6 0 -1.165347 -1.185763 0.169127 3 6 0 0.227008 -1.159794 0.111754 4 6 0 0.917340 0.040314 -0.134955 5 6 0 0.157866 1.214994 -0.326939 6 6 0 -1.225730 1.198582 -0.256926 7 1 0 -1.686252 -2.118165 0.370363 8 1 0 0.769484 -2.084327 0.271969 9 1 0 0.668472 2.137028 -0.588392 10 1 0 -1.795996 2.109447 -0.417661 11 6 0 -3.337378 -0.033706 0.071592 12 7 0 -4.520341 -0.054262 0.131082 13 7 0 2.321071 0.111111 -0.260448 14 6 0 3.043698 -1.148414 -0.293142 15 1 0 4.068560 -0.952361 -0.618963 16 1 0 2.581699 -1.823150 -1.014444 17 1 0 3.087155 -1.648260 0.688904 18 6 0 2.983856 1.079259 0.611229 19 1 0 4.015221 1.209535 0.274140 20 1 0 2.998219 0.737219 1.657951 21 1 0 2.488265 2.047169 0.569580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4954993 0.5697368 0.5048937 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.1019954110 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511276585 A.U. after 17 cycles Convg = 0.7816D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7266877238D-01 E2= -0.1954724367D+00 alpha-beta T2 = 0.3840587312D+00 E2= -0.1080179805D+01 beta-beta T2 = 0.7266877238D-01 E2= -0.1954724367D+00 ANorm= 0.1236687623D+01 E2 = -0.1471124679D+01 EUMP2 = -0.45698240126399D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001518608 -0.000197957 -0.001628535 2 6 -0.000376886 0.000806809 -0.000363563 3 6 0.000699034 -0.000275018 -0.000361855 4 6 0.001678812 0.000075366 -0.000373359 5 6 0.001328139 -0.000667951 0.002373925 6 6 -0.002063203 -0.000002499 -0.000211428 7 1 -0.000095922 -0.000300269 0.000508479 8 1 -0.000184945 0.000045622 0.000797318 9 1 0.000029196 0.000662353 -0.000535328 10 1 0.000397178 0.000182457 -0.000339860 11 6 0.001619528 -0.000081359 0.000952689 12 7 0.001271428 0.000060130 0.000841566 13 7 -0.001465154 -0.000881153 -0.002286911 14 6 -0.001157803 0.000673686 0.001345594 15 1 0.000169065 0.000439030 -0.000495722 16 1 -0.000113655 -0.000834321 -0.000232710 17 1 -0.000407455 -0.000325407 0.000318632 18 6 -0.000110112 0.000344646 0.000834100 19 1 0.000265586 -0.000258748 -0.000091570 20 1 0.000246613 0.000644142 -0.000065833 21 1 -0.000210836 -0.000109559 -0.000985630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373925 RMS 0.000849825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003400894 RMS 0.000697620 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.11D+00 RLast= 2.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00300 0.00768 0.00826 0.01745 0.02017 Eigenvalues --- 0.02041 0.02070 0.02071 0.02071 0.02073 Eigenvalues --- 0.02076 0.02080 0.02233 0.07119 0.07229 Eigenvalues --- 0.07553 0.07611 0.15468 0.15939 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16094 Eigenvalues --- 0.16249 0.16829 0.20162 0.21559 0.22051 Eigenvalues --- 0.23230 0.23489 0.24991 0.25000 0.25001 Eigenvalues --- 0.28493 0.33918 0.35172 0.35823 0.36520 Eigenvalues --- 0.37203 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37535 0.38070 0.41261 Eigenvalues --- 0.41835 0.44110 0.45382 0.45928 0.46396 Eigenvalues --- 0.48990 1.275791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.52907239D-04. Quartic linear search produced a step of 0.22983. Iteration 1 RMS(Cart)= 0.05786644 RMS(Int)= 0.00095765 Iteration 2 RMS(Cart)= 0.00156936 RMS(Int)= 0.00007848 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00007848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64459 -0.00003 -0.00079 -0.00028 -0.00108 2.64351 R2 2.65716 -0.00063 -0.00023 -0.00086 -0.00109 2.65607 R3 2.71758 -0.00340 0.00014 -0.00599 -0.00585 2.71173 R4 2.63386 -0.00018 -0.00011 -0.00042 -0.00052 2.63334 R5 2.05382 0.00036 -0.00030 0.00086 0.00056 2.05438 R6 2.65752 -0.00032 0.00092 0.00108 0.00201 2.65953 R7 2.04816 0.00079 -0.00072 0.00115 0.00044 2.04860 R8 2.66815 -0.00137 0.00165 -0.00100 0.00066 2.66882 R9 2.66661 -0.00324 -0.00291 -0.01214 -0.01505 2.65155 R10 2.61815 0.00094 -0.00062 0.00160 0.00098 2.61912 R11 2.05209 0.00036 -0.00070 0.00045 -0.00026 2.05184 R12 2.05339 0.00038 -0.00027 0.00091 0.00064 2.05403 R13 2.23864 -0.00153 -0.00076 -0.00108 -0.00183 2.23680 R14 2.74476 0.00095 -0.00087 0.00221 0.00134 2.74610 R15 2.76211 0.00064 -0.00009 0.00040 0.00032 2.76243 R16 2.06572 -0.00007 -0.00056 -0.00049 -0.00105 2.06467 R17 2.06057 0.00078 -0.00072 0.00174 0.00102 2.06159 R18 2.08397 0.00018 -0.00058 0.00005 -0.00053 2.08344 R19 2.06518 0.00026 -0.00062 0.00036 -0.00026 2.06492 R20 2.08112 0.00034 -0.00079 0.00053 -0.00027 2.08086 R21 2.05641 0.00088 -0.00126 0.00152 0.00026 2.05667 A1 2.08469 0.00038 -0.00082 -0.00091 -0.00175 2.08294 A2 2.09881 -0.00008 0.00056 0.00115 0.00170 2.10051 A3 2.09959 -0.00030 0.00027 -0.00013 0.00013 2.09972 A4 2.09983 -0.00036 0.00058 0.00011 0.00069 2.10052 A5 2.08588 0.00063 0.00027 0.00314 0.00339 2.08927 A6 2.09717 -0.00027 -0.00085 -0.00308 -0.00394 2.09323 A7 2.11006 -0.00013 0.00087 0.00107 0.00191 2.11197 A8 2.06920 -0.00004 -0.00120 -0.00262 -0.00389 2.06531 A9 2.10387 0.00016 0.00034 0.00144 0.00171 2.10558 A10 2.05985 0.00072 -0.00196 -0.00089 -0.00285 2.05701 A11 2.14926 -0.00112 -0.00239 -0.00477 -0.00721 2.14205 A12 2.07288 0.00041 0.00413 0.00612 0.01020 2.08308 A13 2.11817 -0.00045 0.00054 -0.00053 0.00000 2.11817 A14 2.07856 0.00077 0.00271 0.00698 0.00967 2.08823 A15 2.08495 -0.00031 -0.00341 -0.00587 -0.00930 2.07565 A16 2.09348 -0.00016 0.00082 0.00138 0.00220 2.09568 A17 2.08738 0.00049 -0.00001 0.00198 0.00197 2.08936 A18 2.10215 -0.00033 -0.00078 -0.00332 -0.00410 2.09805 A19 2.04139 -0.00119 0.00257 0.00219 0.00431 2.04569 A20 2.01670 -0.00030 0.00751 0.00895 0.01619 2.03290 A21 1.94143 0.00147 -0.00069 0.00782 0.00669 1.94812 A22 1.89402 -0.00102 -0.00006 -0.00625 -0.00631 1.88771 A23 1.91845 -0.00031 0.00136 -0.00073 0.00062 1.91907 A24 1.97426 0.00086 -0.00158 0.00604 0.00446 1.97872 A25 1.88709 0.00036 -0.00106 -0.00101 -0.00208 1.88501 A26 1.88575 0.00022 0.00128 0.00167 0.00296 1.88871 A27 1.90212 -0.00011 0.00006 0.00002 0.00007 1.90219 A28 1.89964 -0.00025 -0.00056 -0.00133 -0.00190 1.89774 A29 1.94659 0.00114 -0.00115 0.00692 0.00577 1.95236 A30 1.93886 -0.00097 0.00360 -0.00470 -0.00110 1.93776 A31 1.89429 -0.00008 -0.00055 0.00153 0.00098 1.89527 A32 1.88806 0.00023 -0.00118 -0.00167 -0.00286 1.88520 A33 1.89501 -0.00009 -0.00024 -0.00085 -0.00109 1.89392 A34 3.14236 0.00002 0.00005 0.00017 0.00022 3.14257 A35 3.14002 -0.00005 -0.00009 -0.00037 -0.00046 3.13957 D1 0.02411 -0.00020 -0.00034 -0.01135 -0.01168 0.01243 D2 3.13902 -0.00005 -0.00056 -0.00399 -0.00452 3.13450 D3 -3.13189 -0.00006 -0.00004 -0.00286 -0.00290 -3.13478 D4 -0.01698 0.00008 -0.00026 0.00450 0.00426 -0.01271 D5 -0.01199 0.00018 -0.00171 0.00873 0.00702 -0.00496 D6 3.11009 0.00021 -0.00025 0.01172 0.01147 3.12156 D7 -3.13917 0.00004 -0.00201 0.00023 -0.00177 -3.14093 D8 -0.01709 0.00007 -0.00055 0.00321 0.00268 -0.01441 D9 -0.01625 0.00007 0.00245 0.00506 0.00751 -0.00874 D10 3.11426 -0.00005 -0.00274 -0.00609 -0.00881 3.10545 D11 -3.13098 -0.00009 0.00266 -0.00245 0.00022 -3.13076 D12 -0.00048 -0.00020 -0.00253 -0.01360 -0.01610 -0.01657 D13 -0.00372 0.00007 -0.00247 0.00376 0.00130 -0.00242 D14 -3.09212 -0.00018 0.00446 -0.00682 -0.00241 -3.09453 D15 -3.13401 0.00019 0.00281 0.01516 0.01803 -3.11597 D16 0.06078 -0.00006 0.00974 0.00458 0.01432 0.07510 D17 0.01599 -0.00008 0.00039 -0.00640 -0.00601 0.00998 D18 -3.06635 -0.00035 0.00420 -0.01767 -0.01348 -3.07983 D19 3.10677 0.00011 -0.00631 0.00337 -0.00295 3.10382 D20 0.02443 -0.00016 -0.00249 -0.00790 -0.01042 0.01402 D21 0.13258 0.00014 -0.01194 -0.05272 -0.06457 0.06801 D22 -2.20468 -0.00050 -0.02194 -0.07825 -0.10031 -2.30499 D23 -2.95545 -0.00012 -0.00490 -0.06317 -0.06795 -3.02340 D24 0.99048 -0.00076 -0.01490 -0.08870 -0.10370 0.88678 D25 -0.00820 -0.00005 0.00168 0.00018 0.00185 -0.00635 D26 -3.13011 -0.00008 0.00019 -0.00289 -0.00269 -3.13280 D27 3.07392 0.00026 -0.00200 0.01192 0.00989 3.08382 D28 -0.04799 0.00023 -0.00349 0.00885 0.00535 -0.04263 D29 2.91815 0.00022 0.00901 0.03910 0.04817 2.96632 D30 0.85773 0.00057 0.00954 0.04443 0.05403 0.91176 D31 -1.27271 0.00034 0.00957 0.04074 0.05036 -1.22235 D32 -0.99504 0.00013 0.02233 0.06422 0.08650 -0.90854 D33 -3.05545 0.00047 0.02287 0.06955 0.09236 -2.96310 D34 1.09729 0.00024 0.02290 0.06586 0.08869 1.18598 D35 -2.91970 0.00009 0.00554 0.02432 0.02994 -2.88976 D36 1.27404 -0.00037 0.00731 0.01900 0.02639 1.30043 D37 -0.84267 -0.00037 0.00591 0.01858 0.02457 -0.81810 D38 0.98178 0.00062 -0.00519 0.00278 -0.00249 0.97929 D39 -1.10767 0.00017 -0.00342 -0.00253 -0.00603 -1.11370 D40 3.05881 0.00016 -0.00482 -0.00295 -0.00785 3.05095 Item Value Threshold Converged? Maximum Force 0.003401 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.179916 0.001800 NO RMS Displacement 0.058067 0.001200 NO Predicted change in Energy=-2.028671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057237 -0.015771 -0.034837 2 6 0 -0.106243 -0.336839 1.325823 3 6 0 1.054020 -0.312661 2.097224 4 6 0 2.296458 0.022861 1.527619 5 6 0 2.329093 0.330914 0.149736 6 6 0 1.176608 0.316953 -0.620019 7 1 0 -1.058454 -0.588631 1.785986 8 1 0 0.973048 -0.533908 3.155383 9 1 0 3.279972 0.537329 -0.332085 10 1 0 1.224575 0.549184 -1.680781 11 6 0 -1.253425 -0.032563 -0.827328 12 7 0 -2.239689 -0.044967 -1.481695 13 7 0 3.494997 0.005167 2.257001 14 6 0 3.429738 -0.463082 3.631119 15 1 0 4.451567 -0.587103 3.997460 16 1 0 2.937223 -1.435749 3.670014 17 1 0 2.903827 0.232525 4.305713 18 6 0 4.353186 1.181626 2.129087 19 1 0 5.342713 0.938771 2.523893 20 1 0 3.954185 2.042864 2.687282 21 1 0 4.468391 1.469341 1.085804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398886 0.000000 3 C 2.422544 1.393504 0.000000 4 C 2.825357 2.437842 1.407365 0.000000 5 C 2.418436 2.785666 2.415100 1.412276 0.000000 6 C 1.405531 2.420631 2.791926 2.439858 1.385980 7 H 2.155459 1.087132 2.153039 3.419957 3.872771 8 H 3.392265 2.133306 1.084070 2.170488 3.408914 9 H 3.395769 3.870308 3.402777 2.165751 1.085785 10 H 2.161330 3.405258 3.878812 3.423417 2.149045 11 C 1.434988 2.458592 3.735741 4.260343 3.731114 12 N 2.618653 3.538211 4.871225 5.444006 4.865863 13 N 4.227450 3.735370 2.466762 1.403142 2.430228 14 C 5.079205 4.222971 2.831872 2.438273 3.736559 15 H 6.075785 5.289037 3.902505 3.334166 4.489168 16 H 4.970820 3.995687 2.698416 2.669827 3.985383 17 H 5.260221 4.273691 2.931968 2.851431 4.196682 18 C 5.056497 4.778857 3.621934 2.436110 2.956094 19 H 6.051258 5.723083 4.487875 3.333336 3.884330 20 H 5.266822 4.899350 3.782542 2.858896 3.465665 21 H 4.893128 4.924142 3.982013 2.646658 2.597851 6 7 8 9 10 6 C 0.000000 7 H 3.406530 0.000000 8 H 3.875444 2.450560 0.000000 9 H 2.134389 4.957414 4.316467 0.000000 10 H 1.086944 4.304105 4.962342 2.458410 0.000000 11 C 2.463777 2.678925 4.590264 4.595839 2.684641 12 N 3.541829 3.516906 5.662440 5.668098 3.520479 13 N 3.708016 4.616099 2.730919 2.651943 4.577871 14 C 4.874139 4.854292 2.503331 4.090261 5.839838 15 H 5.732695 5.937252 3.579388 4.624061 6.629257 16 H 4.957430 4.498067 2.221744 4.475188 5.958534 17 H 5.220465 4.766864 2.374571 4.662999 6.225614 18 C 4.289043 5.704154 3.927044 2.761208 4.970239 19 H 5.256166 6.622115 4.654196 3.545795 5.898315 20 H 4.651015 5.732682 3.968129 3.440606 5.363005 21 H 3.882482 5.938983 4.529193 2.071567 4.361539 11 12 13 14 15 11 C 0.000000 12 N 1.183666 0.000000 13 N 5.662334 6.845946 0.000000 14 C 6.480364 7.645789 1.453174 0.000000 15 H 7.492198 8.665331 2.072440 1.092576 0.000000 16 H 6.305279 7.434702 2.093789 1.090946 1.766539 17 H 6.610683 7.747699 2.144387 1.102511 1.778289 18 C 6.453583 7.616316 1.461817 2.411208 2.574665 19 H 7.462119 8.631645 2.087320 2.617369 2.300833 20 H 6.616576 7.752643 2.132652 2.728670 2.980047 21 H 6.217312 7.340539 2.112583 3.360311 3.564686 16 17 18 19 20 16 H 0.000000 17 H 1.785600 0.000000 18 C 3.351128 2.781931 0.000000 19 H 3.569079 3.101908 1.092710 0.000000 20 H 3.755092 2.645732 1.101142 1.781496 0.000000 21 H 4.178775 3.787531 1.088343 1.764665 1.777096 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903534 -0.007152 -0.001751 2 6 0 -1.171307 -1.189937 0.145709 3 6 0 0.220765 -1.168318 0.086374 4 6 0 0.918501 0.034183 -0.132327 5 6 0 0.162333 1.216172 -0.292443 6 6 0 -1.221950 1.201529 -0.225476 7 1 0 -1.692114 -2.127096 0.325569 8 1 0 0.756739 -2.098215 0.238796 9 1 0 0.667260 2.150106 -0.519920 10 1 0 -1.785743 2.121097 -0.359561 11 6 0 -3.336687 -0.028165 0.067684 12 7 0 -4.518810 -0.044174 0.125944 13 7 0 2.315306 0.089583 -0.253472 14 6 0 3.034796 -1.172772 -0.230969 15 1 0 4.072276 -0.978435 -0.513087 16 1 0 2.608287 -1.857550 -0.965361 17 1 0 3.032081 -1.660173 0.757952 18 6 0 2.997923 1.112722 0.536546 19 1 0 4.019706 1.219774 0.164371 20 1 0 3.039282 0.846549 1.604232 21 1 0 2.501719 2.076507 0.439630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4964324 0.5714719 0.5035179 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.3117280763 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511650643 A.U. after 15 cycles Convg = 0.5176D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7262414848D-01 E2= -0.1954955110D+00 alpha-beta T2 = 0.3837184239D+00 E2= -0.1079977420D+01 beta-beta T2 = 0.7262414848D-01 E2= -0.1954955110D+00 ANorm= 0.1236513939D+01 E2 = -0.1470968442D+01 EUMP2 = -0.45698261908529D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454502 0.000079021 -0.001112142 2 6 0.000078721 0.000167942 0.000411071 3 6 -0.000093525 0.000095334 -0.000255118 4 6 -0.000441950 0.001008285 -0.001158779 5 6 0.000473296 -0.000752952 0.000957001 6 6 -0.001135845 -0.000015974 0.000019281 7 1 -0.000090368 -0.000148591 0.000099786 8 1 0.000087489 -0.000296048 0.000308206 9 1 -0.000188310 0.000182765 -0.000200111 10 1 0.000125641 0.000011945 -0.000153442 11 6 0.001482543 -0.000007940 0.000965747 12 7 -0.000416296 0.000005856 -0.000280545 13 7 0.001104295 -0.000268052 0.000126535 14 6 -0.000314519 0.000123311 0.000499213 15 1 0.000094776 0.000210258 0.000017393 16 1 -0.000329790 -0.000460600 -0.000205739 17 1 -0.000109729 -0.000010065 -0.000039238 18 6 -0.000041740 0.000003562 0.000231936 19 1 0.000212364 -0.000091087 0.000028962 20 1 -0.000119046 0.000183678 -0.000022134 21 1 0.000076495 -0.000020650 -0.000237883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482543 RMS 0.000460710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001288797 RMS 0.000333838 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.07D+00 RLast= 2.58D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00288 0.00752 0.00801 0.01782 0.01953 Eigenvalues --- 0.02050 0.02070 0.02070 0.02071 0.02071 Eigenvalues --- 0.02076 0.02100 0.02254 0.07093 0.07206 Eigenvalues --- 0.07521 0.07677 0.14885 0.15936 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.16013 0.16138 Eigenvalues --- 0.16204 0.16845 0.20419 0.21808 0.22217 Eigenvalues --- 0.23177 0.23518 0.24984 0.25000 0.25001 Eigenvalues --- 0.27615 0.34493 0.35574 0.35843 0.36500 Eigenvalues --- 0.37196 0.37216 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37546 0.38085 0.41180 Eigenvalues --- 0.41602 0.44121 0.45427 0.45619 0.46401 Eigenvalues --- 0.48316 1.286641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.18924655D-05. Quartic linear search produced a step of 0.18723. Iteration 1 RMS(Cart)= 0.02162995 RMS(Int)= 0.00013667 Iteration 2 RMS(Cart)= 0.00021637 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64351 0.00025 -0.00020 0.00030 0.00010 2.64361 R2 2.65607 -0.00050 -0.00020 -0.00147 -0.00167 2.65439 R3 2.71173 -0.00127 -0.00110 -0.00317 -0.00427 2.70747 R4 2.63334 -0.00025 -0.00010 -0.00068 -0.00077 2.63257 R5 2.05438 0.00016 0.00011 0.00044 0.00054 2.05493 R6 2.65953 0.00006 0.00038 0.00097 0.00135 2.66089 R7 2.04860 0.00035 0.00008 0.00053 0.00061 2.04920 R8 2.66882 -0.00055 0.00012 -0.00094 -0.00081 2.66801 R9 2.65155 0.00070 -0.00282 0.00302 0.00020 2.65176 R10 2.61912 0.00062 0.00018 0.00149 0.00167 2.62079 R11 2.05184 -0.00004 -0.00005 -0.00033 -0.00038 2.05146 R12 2.05403 0.00016 0.00012 0.00043 0.00055 2.05458 R13 2.23680 0.00050 -0.00034 0.00029 -0.00005 2.23675 R14 2.74610 0.00033 0.00025 0.00146 0.00171 2.74781 R15 2.76243 0.00014 0.00006 0.00026 0.00031 2.76275 R16 2.06467 0.00007 -0.00020 0.00010 -0.00010 2.06457 R17 2.06159 0.00055 0.00019 0.00157 0.00176 2.06335 R18 2.08344 0.00002 -0.00010 -0.00036 -0.00046 2.08298 R19 2.06492 0.00022 -0.00005 0.00055 0.00050 2.06542 R20 2.08086 0.00018 -0.00005 0.00037 0.00032 2.08118 R21 2.05667 0.00023 0.00005 0.00040 0.00045 2.05712 A1 2.08294 0.00003 -0.00033 -0.00030 -0.00064 2.08231 A2 2.10051 0.00001 0.00032 0.00031 0.00063 2.10114 A3 2.09972 -0.00004 0.00002 -0.00001 0.00001 2.09973 A4 2.10052 -0.00016 0.00013 -0.00058 -0.00045 2.10006 A5 2.08927 0.00015 0.00064 0.00088 0.00151 2.09078 A6 2.09323 0.00001 -0.00074 -0.00020 -0.00095 2.09228 A7 2.11197 0.00017 0.00036 0.00149 0.00184 2.11381 A8 2.06531 -0.00001 -0.00073 -0.00094 -0.00168 2.06363 A9 2.10558 -0.00016 0.00032 -0.00042 -0.00012 2.10546 A10 2.05701 0.00002 -0.00053 -0.00139 -0.00194 2.05507 A11 2.14205 -0.00129 -0.00135 -0.00518 -0.00656 2.13550 A12 2.08308 0.00127 0.00191 0.00604 0.00792 2.09100 A13 2.11817 -0.00011 0.00000 0.00005 0.00005 2.11822 A14 2.08823 0.00035 0.00181 0.00319 0.00499 2.09322 A15 2.07565 -0.00024 -0.00174 -0.00300 -0.00475 2.07089 A16 2.09568 0.00004 0.00041 0.00071 0.00112 2.09680 A17 2.08936 0.00009 0.00037 0.00057 0.00094 2.09030 A18 2.09805 -0.00014 -0.00077 -0.00132 -0.00208 2.09596 A19 2.04569 -0.00114 0.00081 -0.00459 -0.00387 2.04182 A20 2.03290 0.00044 0.00303 0.00373 0.00673 2.03963 A21 1.94812 0.00062 0.00125 0.00178 0.00297 1.95109 A22 1.88771 -0.00003 -0.00118 0.00014 -0.00104 1.88667 A23 1.91907 -0.00031 0.00012 -0.00195 -0.00183 1.91724 A24 1.97872 -0.00002 0.00083 -0.00015 0.00069 1.97941 A25 1.88501 0.00025 -0.00039 0.00196 0.00156 1.88657 A26 1.88871 0.00004 0.00055 -0.00005 0.00051 1.88921 A27 1.90219 0.00010 0.00001 0.00020 0.00021 1.90240 A28 1.89774 -0.00002 -0.00036 -0.00018 -0.00054 1.89721 A29 1.95236 0.00007 0.00108 0.00021 0.00129 1.95365 A30 1.93776 -0.00009 -0.00021 -0.00020 -0.00041 1.93735 A31 1.89527 0.00007 0.00018 0.00119 0.00137 1.89664 A32 1.88520 -0.00003 -0.00054 -0.00092 -0.00146 1.88374 A33 1.89392 0.00000 -0.00020 -0.00011 -0.00032 1.89360 A34 3.14257 0.00001 0.00004 0.00009 0.00013 3.14270 A35 3.13957 -0.00001 -0.00009 -0.00008 -0.00016 3.13940 D1 0.01243 -0.00001 -0.00219 -0.00066 -0.00284 0.00959 D2 3.13450 0.00009 -0.00085 0.00544 0.00460 3.13911 D3 -3.13478 -0.00003 -0.00054 -0.00207 -0.00261 -3.13739 D4 -0.01271 0.00007 0.00080 0.00403 0.00483 -0.00788 D5 -0.00496 0.00004 0.00132 0.00135 0.00266 -0.00230 D6 3.12156 -0.00002 0.00215 -0.00124 0.00089 3.12245 D7 -3.14093 0.00006 -0.00033 0.00275 0.00243 -3.13850 D8 -0.01441 0.00000 0.00050 0.00016 0.00066 -0.01375 D9 -0.00874 0.00003 0.00141 0.00291 0.00431 -0.00443 D10 3.10545 0.00014 -0.00165 0.00799 0.00632 3.11177 D11 -3.13076 -0.00007 0.00004 -0.00323 -0.00317 -3.13393 D12 -0.01657 0.00004 -0.00301 0.00186 -0.00116 -0.01773 D13 -0.00242 -0.00007 0.00024 -0.00564 -0.00539 -0.00781 D14 -3.09453 0.00006 -0.00045 0.00698 0.00646 -3.08807 D15 -3.11597 -0.00019 0.00338 -0.01083 -0.00743 -3.12341 D16 0.07510 -0.00006 0.00268 0.00178 0.00442 0.07952 D17 0.00998 0.00010 -0.00112 0.00636 0.00524 0.01522 D18 -3.07983 0.00001 -0.00252 0.00090 -0.00164 -3.08147 D19 3.10382 -0.00009 -0.00055 -0.00613 -0.00672 3.09710 D20 0.01402 -0.00019 -0.00195 -0.01160 -0.01360 0.00041 D21 0.06801 -0.00004 -0.01209 -0.01432 -0.02641 0.04160 D22 -2.30499 -0.00020 -0.01878 -0.01627 -0.03505 -2.34005 D23 -3.02340 0.00012 -0.01272 -0.00132 -0.01403 -3.03743 D24 0.88678 -0.00004 -0.01941 -0.00326 -0.02268 0.86410 D25 -0.00635 -0.00009 0.00035 -0.00431 -0.00397 -0.01033 D26 -3.13280 -0.00003 -0.00050 -0.00172 -0.00222 -3.13502 D27 3.08382 0.00002 0.00185 0.00130 0.00310 3.08692 D28 -0.04263 0.00008 0.00100 0.00388 0.00486 -0.03778 D29 2.96632 0.00005 0.00902 0.01272 0.02175 2.98807 D30 0.91176 -0.00006 0.01012 0.01137 0.02150 0.93326 D31 -1.22235 0.00006 0.00943 0.01266 0.02210 -1.20025 D32 -0.90854 0.00017 0.01620 0.01557 0.03175 -0.87678 D33 -2.96310 0.00007 0.01729 0.01422 0.03150 -2.93159 D34 1.18598 0.00019 0.01661 0.01551 0.03210 1.21809 D35 -2.88976 -0.00028 0.00560 -0.00717 -0.00154 -2.89130 D36 1.30043 -0.00039 0.00494 -0.00866 -0.00370 1.29673 D37 -0.81810 -0.00038 0.00460 -0.00853 -0.00390 -0.82201 D38 0.97929 0.00032 -0.00047 -0.00623 -0.00673 0.97257 D39 -1.11370 0.00020 -0.00113 -0.00773 -0.00888 -1.12259 D40 3.05095 0.00022 -0.00147 -0.00759 -0.00909 3.04187 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.066132 0.001800 NO RMS Displacement 0.021641 0.001200 NO Predicted change in Energy=-3.541070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060616 -0.017337 -0.033328 2 6 0 -0.104154 -0.347327 1.325434 3 6 0 1.057686 -0.319493 2.093592 4 6 0 2.296970 0.033458 1.525885 5 6 0 2.323706 0.348717 0.149946 6 6 0 1.168513 0.330936 -0.617260 7 1 0 -1.051846 -0.615894 1.786122 8 1 0 0.980371 -0.554063 3.149482 9 1 0 3.268353 0.571043 -0.336586 10 1 0 1.213951 0.571351 -1.676607 11 6 0 -1.255593 -0.040549 -0.823394 12 7 0 -2.242340 -0.058135 -1.476860 13 7 0 3.493050 0.009395 2.259314 14 6 0 3.413658 -0.451404 3.636161 15 1 0 4.431930 -0.562002 4.016285 16 1 0 2.930059 -1.429674 3.672420 17 1 0 2.871110 0.241907 4.299449 18 6 0 4.373783 1.168551 2.124921 19 1 0 5.355861 0.911321 2.529828 20 1 0 3.986713 2.044582 2.668643 21 1 0 4.503387 1.440879 1.078952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398937 0.000000 3 C 2.421917 1.393095 0.000000 4 C 2.827001 2.439380 1.408080 0.000000 5 C 2.419210 2.785813 2.413933 1.411847 0.000000 6 C 1.404645 2.419459 2.789992 2.440282 1.386864 7 H 2.156665 1.087420 2.152328 3.421103 3.873229 8 H 3.391461 2.132155 1.084392 2.171331 3.408340 9 H 3.394140 3.870338 3.403801 2.168267 1.085586 10 H 2.161352 3.404941 3.877167 3.423188 2.148818 11 C 1.432729 2.457110 3.733346 4.259729 3.729651 12 N 2.616366 3.536711 4.868943 5.443363 4.864237 13 N 4.229121 3.733532 2.463053 1.403248 2.435557 14 C 5.071897 4.210141 2.819135 2.436257 3.739236 15 H 6.072808 5.278524 3.891155 3.333874 4.496954 16 H 4.967032 3.985758 2.689049 2.673793 3.992263 17 H 5.237860 4.247841 2.910237 2.840025 4.186817 18 C 5.072304 4.794683 3.634798 2.441400 2.962342 19 H 6.063860 5.731189 4.492162 3.336969 3.895424 20 H 5.285171 4.925509 3.807721 2.864568 3.461992 21 H 4.918707 4.948521 4.000157 2.654968 2.608999 6 7 8 9 10 6 C 0.000000 7 H 3.406277 0.000000 8 H 3.873882 2.447954 0.000000 9 H 2.132078 4.957703 4.318958 0.000000 10 H 1.087236 4.305099 4.961074 2.452799 0.000000 11 C 2.461053 2.679946 4.587698 4.590981 2.683476 12 N 3.538955 3.517872 5.659934 5.662493 3.518821 13 N 3.712350 4.612047 2.724600 2.665452 4.582746 14 C 4.872814 4.836365 2.483602 4.104781 5.840397 15 H 5.737331 5.920163 3.558746 4.645986 6.636935 16 H 4.960257 4.480617 2.200328 4.493266 5.963323 17 H 5.203920 4.737322 2.351783 4.664649 6.210310 18 C 4.300571 5.721581 3.941113 2.763695 4.979237 19 H 5.270189 6.629042 4.655775 3.562276 5.913129 20 H 4.655749 5.765766 4.002781 3.423267 5.360953 21 H 3.902626 5.965820 4.547365 2.070186 4.378307 11 12 13 14 15 11 C 0.000000 12 N 1.183637 0.000000 13 N 5.661731 6.845309 0.000000 14 C 6.469802 7.634655 1.454079 0.000000 15 H 7.486142 8.658776 2.072423 1.092522 0.000000 16 H 6.297754 7.426299 2.093979 1.091876 1.768251 17 H 6.584297 7.720307 2.145465 1.102266 1.778373 18 C 6.468722 7.632213 1.461983 2.414527 2.564264 19 H 7.474054 8.644423 2.087274 2.617852 2.287768 20 H 6.635048 7.772240 2.133832 2.737596 2.967935 21 H 6.243348 7.367771 2.112623 3.362671 3.555919 16 17 18 19 20 16 H 0.000000 17 H 1.786287 0.000000 18 C 3.351099 2.800941 0.000000 19 H 3.559535 3.123085 1.092975 0.000000 20 H 3.767564 2.674647 1.101312 1.782727 0.000000 21 H 4.176303 3.804400 1.088581 1.764138 1.777224 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905247 -0.005863 -0.000213 2 6 0 -1.172348 -1.189195 0.139819 3 6 0 0.219293 -1.165809 0.080661 4 6 0 0.918633 0.038852 -0.125261 5 6 0 0.161364 1.220426 -0.279340 6 6 0 -1.223796 1.203902 -0.212630 7 1 0 -1.691722 -2.129851 0.306850 8 1 0 0.754541 -2.098321 0.221504 9 1 0 0.660936 2.159663 -0.495579 10 1 0 -1.786702 2.125268 -0.340317 11 6 0 -3.336300 -0.027652 0.065545 12 7 0 -4.518525 -0.044175 0.120940 13 7 0 2.315414 0.084088 -0.252006 14 6 0 3.022824 -1.185769 -0.214869 15 1 0 4.066127 -1.000979 -0.481281 16 1 0 2.599526 -1.867766 -0.955067 17 1 0 3.000071 -1.671016 0.774579 18 6 0 3.014742 1.117364 0.510015 19 1 0 4.035338 1.203796 0.128558 20 1 0 3.058919 0.877538 1.583989 21 1 0 2.529759 2.084753 0.391869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4972907 0.5716899 0.5028430 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.2728042877 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511584670 A.U. after 13 cycles Convg = 0.6203D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7263445919D-01 E2= -0.1955181526D+00 alpha-beta T2 = 0.3837430398D+00 E2= -0.1080031106D+01 beta-beta T2 = 0.7263445919D-01 E2= -0.1955181526D+00 ANorm= 0.1236532231D+01 E2 = -0.1471067411D+01 EUMP2 = -0.45698265208107D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202271 -0.000051023 -0.000273411 2 6 0.000152853 -0.000046205 0.000505674 3 6 -0.000303797 -0.000028154 0.000047613 4 6 -0.000226671 0.000215393 -0.000322641 5 6 0.000237302 -0.000190021 0.000278905 6 6 -0.000053332 0.000198454 0.000110995 7 1 0.000012146 0.000042979 -0.000084882 8 1 -0.000009122 0.000006468 -0.000117896 9 1 0.000097110 0.000173939 0.000093364 10 1 0.000013512 -0.000068867 0.000034398 11 6 0.000169542 0.000054807 0.000156142 12 7 -0.000510103 -0.000016529 -0.000341577 13 7 0.000635306 -0.000152318 0.000229429 14 6 0.000052591 -0.000211188 -0.000048990 15 1 -0.000018109 0.000010175 0.000032444 16 1 0.000088385 0.000075883 0.000037444 17 1 -0.000042129 0.000081286 -0.000041749 18 6 -0.000466410 0.000003438 -0.000059694 19 1 -0.000070487 -0.000007357 0.000006817 20 1 0.000012027 -0.000002516 -0.000057953 21 1 0.000027115 -0.000088644 -0.000184432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635306 RMS 0.000189426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773744 RMS 0.000184087 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.32D-01 RLast= 9.07D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00223 0.00690 0.00817 0.01818 0.01982 Eigenvalues --- 0.02047 0.02070 0.02070 0.02071 0.02074 Eigenvalues --- 0.02083 0.02130 0.02195 0.07097 0.07200 Eigenvalues --- 0.07494 0.07696 0.15244 0.15954 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16078 0.16169 Eigenvalues --- 0.16398 0.16976 0.21080 0.21535 0.21990 Eigenvalues --- 0.23398 0.23445 0.24998 0.25000 0.25001 Eigenvalues --- 0.32042 0.34674 0.35387 0.36362 0.36514 Eigenvalues --- 0.37201 0.37220 0.37229 0.37230 0.37230 Eigenvalues --- 0.37233 0.37460 0.37705 0.38906 0.41524 Eigenvalues --- 0.42104 0.44319 0.44873 0.45530 0.46924 Eigenvalues --- 0.49443 1.290051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70356090D-05. Quartic linear search produced a step of -0.07650. Iteration 1 RMS(Cart)= 0.00999419 RMS(Int)= 0.00003868 Iteration 2 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64361 0.00036 -0.00001 0.00062 0.00061 2.64421 R2 2.65439 0.00003 0.00013 -0.00053 -0.00040 2.65399 R3 2.70747 0.00039 0.00033 -0.00021 0.00011 2.70758 R4 2.63257 -0.00011 0.00006 -0.00043 -0.00037 2.63220 R5 2.05493 -0.00006 -0.00004 0.00000 -0.00004 2.05488 R6 2.66089 0.00019 -0.00010 0.00082 0.00072 2.66160 R7 2.04920 -0.00012 -0.00005 -0.00020 -0.00024 2.04896 R8 2.66801 -0.00039 0.00006 -0.00082 -0.00075 2.66725 R9 2.65176 0.00015 -0.00002 0.00065 0.00064 2.65239 R10 2.62079 0.00006 -0.00013 0.00047 0.00034 2.62114 R11 2.05146 0.00008 0.00003 -0.00002 0.00001 2.05147 R12 2.05458 -0.00005 -0.00004 0.00003 -0.00001 2.05457 R13 2.23675 0.00061 0.00000 0.00034 0.00035 2.23710 R14 2.74781 -0.00001 -0.00013 0.00048 0.00034 2.74816 R15 2.76275 -0.00035 -0.00002 -0.00045 -0.00047 2.76228 R16 2.06457 -0.00001 0.00001 -0.00005 -0.00005 2.06452 R17 2.06335 -0.00011 -0.00013 0.00012 -0.00001 2.06333 R18 2.08298 0.00005 0.00004 -0.00006 -0.00002 2.08296 R19 2.06542 -0.00006 -0.00004 -0.00003 -0.00007 2.06535 R20 2.08118 -0.00003 -0.00002 -0.00004 -0.00006 2.08111 R21 2.05712 0.00016 -0.00003 0.00031 0.00027 2.05739 A1 2.08231 -0.00012 0.00005 -0.00049 -0.00044 2.08187 A2 2.10114 0.00004 -0.00005 0.00025 0.00020 2.10134 A3 2.09973 0.00009 0.00000 0.00025 0.00024 2.09997 A4 2.10006 0.00001 0.00003 0.00004 0.00007 2.10013 A5 2.09078 -0.00008 -0.00012 -0.00005 -0.00017 2.09062 A6 2.09228 0.00007 0.00007 0.00003 0.00010 2.09238 A7 2.11381 -0.00007 -0.00014 0.00028 0.00014 2.11395 A8 2.06363 0.00002 0.00013 -0.00067 -0.00054 2.06309 A9 2.10546 0.00006 0.00001 0.00037 0.00038 2.10585 A10 2.05507 0.00013 0.00015 -0.00037 -0.00022 2.05485 A11 2.13550 0.00055 0.00050 0.00013 0.00064 2.13613 A12 2.09100 -0.00067 -0.00061 0.00025 -0.00035 2.09065 A13 2.11822 0.00001 0.00000 0.00005 0.00004 2.11826 A14 2.09322 -0.00011 -0.00038 0.00123 0.00084 2.09406 A15 2.07089 0.00011 0.00036 -0.00106 -0.00070 2.07020 A16 2.09680 0.00006 -0.00009 0.00049 0.00040 2.09720 A17 2.09030 -0.00002 -0.00007 0.00023 0.00016 2.09046 A18 2.09596 -0.00003 0.00016 -0.00074 -0.00058 2.09539 A19 2.04182 0.00034 0.00030 -0.00010 0.00020 2.04202 A20 2.03963 -0.00077 -0.00051 -0.00200 -0.00251 2.03712 A21 1.95109 0.00040 -0.00023 0.00101 0.00078 1.95187 A22 1.88667 0.00006 0.00008 -0.00005 0.00003 1.88669 A23 1.91724 0.00009 0.00014 0.00031 0.00045 1.91770 A24 1.97941 -0.00016 -0.00005 -0.00103 -0.00108 1.97833 A25 1.88657 -0.00004 -0.00012 0.00015 0.00003 1.88660 A26 1.88921 0.00002 -0.00004 0.00036 0.00033 1.88954 A27 1.90240 0.00003 -0.00002 0.00030 0.00028 1.90268 A28 1.89721 -0.00004 0.00004 -0.00063 -0.00059 1.89662 A29 1.95365 0.00009 -0.00010 0.00084 0.00075 1.95439 A30 1.93735 -0.00016 0.00003 -0.00023 -0.00020 1.93715 A31 1.89664 0.00001 -0.00011 0.00043 0.00032 1.89696 A32 1.88374 0.00004 0.00011 -0.00071 -0.00060 1.88314 A33 1.89360 0.00006 0.00002 0.00026 0.00028 1.89389 A34 3.14270 0.00000 -0.00001 0.00004 0.00003 3.14273 A35 3.13940 0.00001 0.00001 -0.00001 0.00000 3.13941 D1 0.00959 -0.00003 0.00022 -0.00203 -0.00181 0.00778 D2 3.13911 -0.00004 -0.00035 -0.00076 -0.00111 3.13799 D3 -3.13739 0.00003 0.00020 0.00070 0.00090 -3.13649 D4 -0.00788 0.00002 -0.00037 0.00197 0.00160 -0.00628 D5 -0.00230 0.00005 -0.00020 0.00233 0.00212 -0.00018 D6 3.12245 0.00002 -0.00007 0.00104 0.00097 3.12342 D7 -3.13850 -0.00002 -0.00019 -0.00040 -0.00059 -3.13909 D8 -0.01375 -0.00004 -0.00005 -0.00169 -0.00174 -0.01549 D9 -0.00443 0.00000 -0.00033 0.00137 0.00104 -0.00339 D10 3.11177 -0.00001 -0.00048 0.00075 0.00027 3.11204 D11 -3.13393 0.00001 0.00024 0.00010 0.00034 -3.13359 D12 -0.01773 0.00001 0.00009 -0.00051 -0.00043 -0.01815 D13 -0.00781 0.00002 0.00041 -0.00095 -0.00054 -0.00835 D14 -3.08807 -0.00006 -0.00049 -0.00126 -0.00175 -3.08982 D15 -3.12341 0.00002 0.00057 -0.00031 0.00026 -3.12315 D16 0.07952 -0.00005 -0.00034 -0.00062 -0.00095 0.07857 D17 0.01522 0.00000 -0.00040 0.00126 0.00086 0.01608 D18 -3.08147 -0.00012 0.00013 -0.00439 -0.00426 -3.08574 D19 3.09710 0.00011 0.00051 0.00156 0.00208 3.09918 D20 0.00041 -0.00001 0.00104 -0.00409 -0.00305 -0.00264 D21 0.04160 -0.00001 0.00202 -0.01465 -0.01263 0.02897 D22 -2.34005 -0.00012 0.00268 -0.01370 -0.01102 -2.35106 D23 -3.03743 -0.00011 0.00107 -0.01494 -0.01387 -3.05130 D24 0.86410 -0.00023 0.00174 -0.01399 -0.01226 0.85185 D25 -0.01033 -0.00003 0.00030 -0.00198 -0.00168 -0.01200 D26 -3.13502 -0.00001 0.00017 -0.00070 -0.00053 -3.13555 D27 3.08692 0.00008 -0.00024 0.00366 0.00342 3.09034 D28 -0.03778 0.00010 -0.00037 0.00494 0.00457 -0.03321 D29 2.98807 0.00023 -0.00166 0.01446 0.01280 3.00087 D30 0.93326 0.00020 -0.00164 0.01414 0.01250 0.94576 D31 -1.20025 0.00020 -0.00169 0.01424 0.01255 -1.18770 D32 -0.87678 -0.00014 -0.00243 0.01233 0.00990 -0.86689 D33 -2.93159 -0.00018 -0.00241 0.01201 0.00960 -2.92200 D34 1.21809 -0.00018 -0.00246 0.01210 0.00965 1.22773 D35 -2.89130 0.00005 0.00012 -0.00809 -0.00797 -2.89927 D36 1.29673 0.00000 0.00028 -0.00873 -0.00845 1.28828 D37 -0.82201 -0.00002 0.00030 -0.00949 -0.00919 -0.83119 D38 0.97257 -0.00007 0.00051 -0.00680 -0.00629 0.96628 D39 -1.12259 -0.00012 0.00068 -0.00745 -0.00677 -1.12935 D40 3.04187 -0.00014 0.00070 -0.00820 -0.00751 3.03436 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.036298 0.001800 NO RMS Displacement 0.009995 0.001200 NO Predicted change in Energy=-8.765096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060535 -0.017006 -0.033051 2 6 0 -0.103848 -0.353859 1.324365 3 6 0 1.057687 -0.328666 2.092721 4 6 0 2.296900 0.029637 1.527273 5 6 0 2.323307 0.352210 0.153433 6 6 0 1.168003 0.337420 -0.613999 7 1 0 -1.051255 -0.626291 1.783313 8 1 0 0.979931 -0.568867 3.147180 9 1 0 3.266726 0.582871 -0.331608 10 1 0 1.213783 0.584135 -1.671878 11 6 0 -1.255512 -0.036382 -0.823330 12 7 0 -2.242353 -0.050791 -1.477065 13 7 0 3.493253 0.005385 2.260896 14 6 0 3.412395 -0.446086 3.640937 15 1 0 4.430058 -0.545736 4.025623 16 1 0 2.936296 -1.427784 3.683067 17 1 0 2.861866 0.248478 4.296272 18 6 0 4.375280 1.162241 2.118145 19 1 0 5.354858 0.908361 2.531040 20 1 0 3.986441 2.045047 2.649435 21 1 0 4.511270 1.421945 1.069629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399258 0.000000 3 C 2.422078 1.392900 0.000000 4 C 2.827417 2.439638 1.408460 0.000000 5 C 2.419462 2.785802 2.413757 1.411448 0.000000 6 C 1.404431 2.419241 2.789656 2.440120 1.387046 7 H 2.156834 1.087397 2.152197 3.421394 3.873195 8 H 3.391311 2.131540 1.084263 2.171800 3.408161 9 H 3.394061 3.870462 3.404134 2.168426 1.085592 10 H 2.161252 3.404916 3.876826 3.422745 2.148626 11 C 1.432789 2.457582 3.733587 4.260202 3.730015 12 N 2.616610 3.537381 4.869380 5.444018 4.864790 13 N 4.229906 3.734338 2.464113 1.403585 2.435254 14 C 5.073809 4.211767 2.820533 2.436845 3.739796 15 H 6.076004 5.281091 3.893086 3.335142 4.498729 16 H 4.978034 3.994905 2.695632 2.679618 4.000306 17 H 5.230100 4.241521 2.905820 2.834507 4.178985 18 C 5.068996 4.794918 3.637290 2.439587 2.954122 19 H 6.062784 5.731207 4.493110 3.336287 3.892637 20 H 5.275018 4.923518 3.810780 2.859314 3.444088 21 H 4.918117 4.951533 4.004820 2.655445 2.602101 6 7 8 9 10 6 C 0.000000 7 H 3.406017 0.000000 8 H 3.873396 2.447273 0.000000 9 H 2.131813 4.957814 4.319479 0.000000 10 H 1.087231 4.305098 4.960587 2.451714 0.000000 11 C 2.461092 2.680354 4.587558 4.590849 2.683746 12 N 3.539226 3.518520 5.659961 5.662469 3.519369 13 N 3.712419 4.612987 2.726179 2.665687 4.582319 14 C 4.873978 4.838121 2.485107 4.106225 5.841340 15 H 5.739953 5.922773 3.560278 4.648932 6.639470 16 H 4.970673 4.489100 2.202789 4.502170 5.974137 17 H 5.194982 4.732092 2.351626 4.657575 6.200618 18 C 4.293200 5.723482 3.947664 2.750609 4.969260 19 H 5.267542 6.629671 4.658522 3.558229 5.909158 20 H 4.637843 5.767547 4.014898 3.397436 5.338132 21 H 3.897207 5.970451 4.555206 2.053388 4.369349 11 12 13 14 15 11 C 0.000000 12 N 1.183822 0.000000 13 N 5.662593 6.846363 0.000000 14 C 6.472008 7.637171 1.454261 0.000000 15 H 7.489826 8.662888 2.072583 1.092498 0.000000 16 H 6.309902 7.439186 2.094456 1.091868 1.768242 17 H 6.576037 7.711941 2.144877 1.102255 1.778554 18 C 6.464889 7.628240 1.461734 2.415111 2.560988 19 H 7.472705 8.643061 2.086604 2.615255 2.281104 20 H 6.623482 7.760053 2.134108 2.741961 2.966960 21 H 6.242257 7.366547 2.112372 3.362839 3.551938 16 17 18 19 20 16 H 0.000000 17 H 1.786453 0.000000 18 C 3.350804 2.805285 0.000000 19 H 3.554460 3.125140 1.092937 0.000000 20 H 3.772500 2.684102 1.101278 1.782874 0.000000 21 H 4.175111 3.809039 1.088725 1.763840 1.777495 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905221 -0.006220 -0.001667 2 6 0 -1.172977 -1.190768 0.134665 3 6 0 0.218446 -1.168412 0.074547 4 6 0 0.919071 0.036608 -0.127469 5 6 0 0.162843 1.218932 -0.277191 6 6 0 -1.222444 1.203413 -0.209103 7 1 0 -1.693142 -2.131452 0.298901 8 1 0 0.752420 -2.101967 0.212288 9 1 0 0.662570 2.159681 -0.486414 10 1 0 -1.784111 2.126039 -0.333049 11 6 0 -3.336258 -0.026623 0.066173 12 7 0 -4.518601 -0.041973 0.123291 13 7 0 2.316280 0.082010 -0.253153 14 6 0 3.025231 -1.186748 -0.202990 15 1 0 4.071417 -1.001248 -0.457229 16 1 0 2.612213 -1.872386 -0.945615 17 1 0 2.990670 -1.667617 0.788240 18 6 0 3.010618 1.122999 0.502429 19 1 0 4.034297 1.203182 0.128044 20 1 0 3.045568 0.896582 1.579613 21 1 0 2.528495 2.089840 0.367896 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4960348 0.5719387 0.5027455 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.2864905198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511517587 A.U. after 12 cycles Convg = 0.5750D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7264370482D-01 E2= -0.1955313669D+00 alpha-beta T2 = 0.3837794775D+00 E2= -0.1080082834D+01 beta-beta T2 = 0.7264370482D-01 E2= -0.1955313669D+00 ANorm= 0.1236554442D+01 E2 = -0.1471145567D+01 EUMP2 = -0.45698266315414D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119150 -0.000043184 -0.000020915 2 6 0.000090748 -0.000011621 0.000188752 3 6 0.000009023 -0.000017292 0.000041598 4 6 -0.000092141 0.000074596 0.000100906 5 6 -0.000002138 -0.000004379 -0.000109005 6 6 0.000137034 0.000105396 0.000040321 7 1 0.000012379 0.000027510 -0.000062972 8 1 0.000059899 -0.000040838 -0.000020486 9 1 -0.000044646 -0.000000601 0.000044505 10 1 -0.000019485 -0.000049532 0.000026282 11 6 -0.000071573 0.000034486 -0.000003158 12 7 -0.000204492 -0.000014805 -0.000138351 13 7 0.000194516 -0.000128945 0.000041831 14 6 -0.000036135 -0.000041338 -0.000122852 15 1 -0.000064068 -0.000043469 -0.000000349 16 1 0.000008147 0.000073772 0.000021313 17 1 0.000003355 0.000018192 0.000022767 18 6 -0.000173929 0.000081378 -0.000064133 19 1 -0.000058971 0.000041334 0.000006361 20 1 0.000005710 -0.000002142 -0.000053167 21 1 0.000127618 -0.000058517 0.000060754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204492 RMS 0.000077196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000308035 RMS 0.000066912 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.26D+00 RLast= 4.30D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00550 0.00956 0.01779 0.01854 Eigenvalues --- 0.02045 0.02057 0.02070 0.02071 0.02072 Eigenvalues --- 0.02077 0.02139 0.02155 0.07096 0.07198 Eigenvalues --- 0.07472 0.07707 0.15311 0.15917 0.15989 Eigenvalues --- 0.15997 0.16000 0.16013 0.16091 0.16154 Eigenvalues --- 0.16530 0.16822 0.20926 0.21391 0.22001 Eigenvalues --- 0.23288 0.23397 0.24998 0.25000 0.25001 Eigenvalues --- 0.33396 0.34917 0.35613 0.36397 0.36586 Eigenvalues --- 0.37198 0.37214 0.37229 0.37230 0.37231 Eigenvalues --- 0.37244 0.37487 0.37809 0.39685 0.41620 Eigenvalues --- 0.42054 0.43641 0.45204 0.45532 0.48587 Eigenvalues --- 0.51507 1.278011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00023745D-05. Quartic linear search produced a step of 0.37052. Iteration 1 RMS(Cart)= 0.01437361 RMS(Int)= 0.00010085 Iteration 2 RMS(Cart)= 0.00011597 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64421 0.00013 0.00023 0.00033 0.00055 2.64477 R2 2.65399 0.00008 -0.00015 -0.00020 -0.00035 2.65364 R3 2.70758 0.00031 0.00004 0.00044 0.00048 2.70806 R4 2.63220 -0.00003 -0.00014 -0.00032 -0.00046 2.63174 R5 2.05488 -0.00004 -0.00002 -0.00005 -0.00006 2.05482 R6 2.66160 -0.00008 0.00027 0.00025 0.00052 2.66212 R7 2.04896 -0.00002 -0.00009 -0.00011 -0.00020 2.04876 R8 2.66725 0.00003 -0.00028 -0.00005 -0.00033 2.66692 R9 2.65239 -0.00004 0.00024 -0.00023 0.00001 2.65240 R10 2.62114 -0.00004 0.00013 0.00011 0.00024 2.62138 R11 2.05147 -0.00006 0.00000 -0.00027 -0.00027 2.05120 R12 2.05457 -0.00004 0.00000 -0.00001 -0.00001 2.05456 R13 2.23710 0.00025 0.00013 0.00027 0.00040 2.23750 R14 2.74816 -0.00007 0.00013 0.00016 0.00029 2.74845 R15 2.76228 -0.00001 -0.00017 0.00012 -0.00006 2.76222 R16 2.06452 -0.00006 -0.00002 -0.00022 -0.00023 2.06429 R17 2.06333 -0.00007 -0.00001 -0.00002 -0.00003 2.06331 R18 2.08296 0.00002 -0.00001 0.00000 -0.00001 2.08295 R19 2.06535 -0.00006 -0.00003 -0.00015 -0.00018 2.06517 R20 2.08111 -0.00003 -0.00002 -0.00004 -0.00006 2.08105 R21 2.05739 -0.00006 0.00010 -0.00013 -0.00003 2.05736 A1 2.08187 -0.00007 -0.00016 -0.00046 -0.00062 2.08125 A2 2.10134 0.00000 0.00008 0.00009 0.00017 2.10150 A3 2.09997 0.00007 0.00009 0.00037 0.00046 2.10043 A4 2.10013 0.00004 0.00003 0.00019 0.00022 2.10035 A5 2.09062 -0.00007 -0.00006 -0.00029 -0.00036 2.09026 A6 2.09238 0.00004 0.00004 0.00011 0.00015 2.09253 A7 2.11395 -0.00002 0.00005 0.00022 0.00027 2.11421 A8 2.06309 0.00006 -0.00020 -0.00022 -0.00042 2.06268 A9 2.10585 -0.00004 0.00014 -0.00001 0.00013 2.10598 A10 2.05485 0.00005 -0.00008 -0.00036 -0.00044 2.05440 A11 2.13613 -0.00016 0.00024 -0.00134 -0.00111 2.13502 A12 2.09065 0.00011 -0.00013 0.00165 0.00152 2.09217 A13 2.11826 -0.00001 0.00002 0.00006 0.00007 2.11833 A14 2.09406 -0.00001 0.00031 0.00112 0.00143 2.09549 A15 2.07020 0.00002 -0.00026 -0.00109 -0.00135 2.06884 A16 2.09720 0.00001 0.00015 0.00034 0.00049 2.09769 A17 2.09046 -0.00003 0.00006 -0.00001 0.00005 2.09051 A18 2.09539 0.00002 -0.00021 -0.00035 -0.00057 2.09482 A19 2.04202 -0.00017 0.00007 -0.00153 -0.00146 2.04056 A20 2.03712 -0.00002 -0.00093 0.00008 -0.00085 2.03626 A21 1.95187 0.00015 0.00029 0.00058 0.00087 1.95275 A22 1.88669 0.00005 0.00001 -0.00006 -0.00005 1.88664 A23 1.91770 0.00002 0.00017 0.00013 0.00030 1.91800 A24 1.97833 0.00000 -0.00040 0.00018 -0.00022 1.97811 A25 1.88660 -0.00003 0.00001 -0.00033 -0.00032 1.88628 A26 1.88954 -0.00001 0.00012 0.00012 0.00024 1.88978 A27 1.90268 -0.00002 0.00011 -0.00008 0.00003 1.90271 A28 1.89662 -0.00001 -0.00022 -0.00070 -0.00092 1.89570 A29 1.95439 0.00003 0.00028 0.00095 0.00122 1.95561 A30 1.93715 0.00006 -0.00008 0.00085 0.00077 1.93792 A31 1.89696 -0.00002 0.00012 -0.00008 0.00004 1.89701 A32 1.88314 -0.00007 -0.00022 -0.00142 -0.00164 1.88150 A33 1.89389 0.00000 0.00011 0.00030 0.00040 1.89429 A34 3.14273 0.00000 0.00001 0.00001 0.00002 3.14275 A35 3.13941 0.00001 0.00000 0.00004 0.00004 3.13945 D1 0.00778 0.00000 -0.00067 -0.00135 -0.00202 0.00576 D2 3.13799 0.00000 -0.00041 -0.00007 -0.00048 3.13752 D3 -3.13649 0.00001 0.00033 0.00034 0.00067 -3.13582 D4 -0.00628 0.00001 0.00059 0.00162 0.00221 -0.00407 D5 -0.00018 0.00001 0.00079 0.00106 0.00185 0.00167 D6 3.12342 -0.00001 0.00036 -0.00032 0.00003 3.12345 D7 -3.13909 -0.00001 -0.00022 -0.00062 -0.00084 -3.13993 D8 -0.01549 -0.00003 -0.00065 -0.00201 -0.00265 -0.01815 D9 -0.00339 0.00001 0.00038 0.00184 0.00223 -0.00117 D10 3.11204 0.00002 0.00010 0.00153 0.00163 3.11368 D11 -3.13359 0.00001 0.00013 0.00056 0.00069 -3.13290 D12 -0.01815 0.00002 -0.00016 0.00025 0.00009 -0.01806 D13 -0.00835 -0.00002 -0.00020 -0.00196 -0.00216 -0.01051 D14 -3.08982 -0.00002 -0.00065 -0.00088 -0.00153 -3.09135 D15 -3.12315 -0.00003 0.00010 -0.00164 -0.00155 -3.12469 D16 0.07857 -0.00003 -0.00035 -0.00056 -0.00091 0.07765 D17 0.01608 0.00002 0.00032 0.00167 0.00199 0.01807 D18 -3.08574 0.00000 -0.00158 -0.00103 -0.00261 -3.08835 D19 3.09918 0.00002 0.00077 0.00052 0.00129 3.10047 D20 -0.00264 0.00000 -0.00113 -0.00218 -0.00332 -0.00596 D21 0.02897 -0.00004 -0.00468 -0.01435 -0.01903 0.00995 D22 -2.35106 -0.00005 -0.00408 -0.01350 -0.01758 -2.36865 D23 -3.05130 -0.00004 -0.00514 -0.01317 -0.01831 -3.06962 D24 0.85185 -0.00006 -0.00454 -0.01232 -0.01687 0.83498 D25 -0.01200 -0.00001 -0.00062 -0.00126 -0.00188 -0.01389 D26 -3.13555 0.00001 -0.00020 0.00013 -0.00007 -3.13562 D27 3.09034 0.00000 0.00127 0.00145 0.00272 3.09306 D28 -0.03321 0.00002 0.00169 0.00284 0.00453 -0.02868 D29 3.00087 -0.00001 0.00474 0.00366 0.00840 3.00927 D30 0.94576 -0.00001 0.00463 0.00401 0.00864 0.95440 D31 -1.18770 0.00001 0.00465 0.00389 0.00853 -1.17916 D32 -0.86689 -0.00006 0.00367 0.00269 0.00636 -0.86053 D33 -2.92200 -0.00006 0.00356 0.00305 0.00660 -2.91539 D34 1.22773 -0.00004 0.00358 0.00292 0.00650 1.23423 D35 -2.89927 -0.00011 -0.00295 -0.01466 -0.01761 -2.91688 D36 1.28828 -0.00010 -0.00313 -0.01469 -0.01782 1.27046 D37 -0.83119 -0.00016 -0.00340 -0.01633 -0.01973 -0.85092 D38 0.96628 0.00000 -0.00233 -0.01297 -0.01530 0.95098 D39 -1.12935 0.00001 -0.00251 -0.01300 -0.01551 -1.14486 D40 3.03436 -0.00004 -0.00278 -0.01464 -0.01742 3.01694 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.055321 0.001800 NO RMS Displacement 0.014372 0.001200 NO Predicted change in Energy=-5.819936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060962 -0.017065 -0.032079 2 6 0 -0.101930 -0.363926 1.323190 3 6 0 1.059969 -0.341135 2.090634 4 6 0 2.297661 0.027264 1.527666 5 6 0 2.321821 0.359804 0.156343 6 6 0 1.165790 0.347195 -0.610262 7 1 0 -1.048003 -0.643656 1.780418 8 1 0 0.983565 -0.590757 3.142894 9 1 0 3.262688 0.601111 -0.328160 10 1 0 1.210520 0.601854 -1.666295 11 6 0 -1.256932 -0.033211 -0.821390 12 7 0 -2.244580 -0.044961 -1.474343 13 7 0 3.493503 0.002181 2.262100 14 6 0 3.407289 -0.437802 3.645685 15 1 0 4.423308 -0.532299 4.035629 16 1 0 2.933034 -1.420077 3.694309 17 1 0 2.852441 0.261339 4.292445 18 6 0 4.380527 1.154103 2.110973 19 1 0 5.353105 0.904446 2.542328 20 1 0 3.987624 2.048026 2.620161 21 1 0 4.534116 1.393830 1.060152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399551 0.000000 3 C 2.422275 1.392659 0.000000 4 C 2.828051 2.439852 1.408734 0.000000 5 C 2.419749 2.785657 2.413518 1.411274 0.000000 6 C 1.404244 2.418893 2.789236 2.440128 1.387173 7 H 2.156852 1.087364 2.152046 3.421621 3.873018 8 H 3.391255 2.130980 1.084159 2.172041 3.407930 9 H 3.393590 3.870260 3.404462 2.169025 1.085451 10 H 2.161109 3.404743 3.876391 3.422486 2.148391 11 C 1.433045 2.458175 3.733996 4.261086 3.730669 12 N 2.617077 3.538203 4.869992 5.445111 4.865695 13 N 4.230585 3.733996 2.463606 1.403588 2.436175 14 C 5.072645 4.208807 2.817346 2.435891 3.740310 15 H 6.076215 5.278585 3.889936 3.334871 4.501218 16 H 4.981808 3.993578 2.691516 2.681946 4.007338 17 H 5.221775 4.235061 2.902396 2.829589 4.171162 18 C 5.068642 4.797649 3.641738 2.438923 2.947840 19 H 6.065383 5.731708 4.492941 3.336874 3.895927 20 H 5.262131 4.921798 3.815711 2.851841 3.419853 21 H 4.929333 4.965059 4.017672 2.662292 2.603906 6 7 8 9 10 6 C 0.000000 7 H 3.405587 0.000000 8 H 3.872873 2.446714 0.000000 9 H 2.130971 4.957581 4.320089 0.000000 10 H 1.087224 4.304887 4.960053 2.449897 0.000000 11 C 2.461476 2.680615 4.587617 4.590491 2.684305 12 N 3.539922 3.519048 5.660185 5.662257 3.520360 13 N 3.713186 4.612418 2.725282 2.668603 4.583001 14 C 4.873769 4.834380 2.480047 4.109950 5.841558 15 H 5.741885 5.918921 3.554185 4.655568 6.642307 16 H 4.977522 4.484915 2.189122 4.513771 5.982585 17 H 5.185432 4.726813 2.353770 4.651209 6.190188 18 C 4.288444 5.728014 3.955850 2.739477 4.962023 19 H 5.270955 6.629579 4.657166 3.563925 5.913128 20 H 4.614239 5.771297 4.032468 3.363285 5.308240 21 H 3.902735 5.985832 4.569772 2.042631 4.371158 11 12 13 14 15 11 C 0.000000 12 N 1.184033 0.000000 13 N 5.663550 6.847542 0.000000 14 C 6.470966 7.636271 1.454415 0.000000 15 H 7.490317 8.663604 2.072586 1.092374 0.000000 16 H 6.314328 7.444030 2.094794 1.091854 1.767928 17 H 6.566964 7.702551 2.144860 1.102250 1.778606 18 C 6.464473 7.627863 1.461703 2.415925 2.559313 19 H 7.475720 8.646378 2.085841 2.608683 2.271279 20 H 6.609174 7.745058 2.134911 2.750969 2.975139 21 H 6.254029 7.378652 2.112875 3.362974 3.546226 16 17 18 19 20 16 H 0.000000 17 H 1.786455 0.000000 18 C 3.350909 2.809074 0.000000 19 H 3.547846 3.119266 1.092842 0.000000 20 H 3.780700 2.697671 1.101246 1.782799 0.000000 21 H 4.173765 3.815532 1.088708 1.762693 1.777710 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905192 -0.006067 -0.003040 2 6 0 -1.173251 -1.191837 0.127178 3 6 0 0.217878 -1.170232 0.065593 4 6 0 0.919736 0.035577 -0.129215 5 6 0 0.164113 1.218842 -0.272784 6 6 0 -1.221242 1.203884 -0.203370 7 1 0 -1.694111 -2.132967 0.286365 8 1 0 0.750814 -2.105162 0.197070 9 1 0 0.663064 2.161589 -0.473979 10 1 0 -1.781916 2.127730 -0.322575 11 6 0 -3.336381 -0.025693 0.067172 12 7 0 -4.518849 -0.040381 0.126227 13 7 0 2.317074 0.078948 -0.254214 14 6 0 3.023852 -1.190384 -0.186486 15 1 0 4.072261 -1.008595 -0.433616 16 1 0 2.616471 -1.882386 -0.926297 17 1 0 2.980069 -1.661976 0.808822 18 6 0 3.010084 1.128805 0.490173 19 1 0 4.039267 1.191884 0.128086 20 1 0 3.028540 0.924969 1.572232 21 1 0 2.540382 2.097575 0.328468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4944174 0.5722649 0.5025608 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.3034597640 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511435581 A.U. after 12 cycles Convg = 0.6395D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7265327639D-01 E2= -0.1955476300D+00 alpha-beta T2 = 0.3838141763D+00 E2= -0.1080141181D+01 beta-beta T2 = 0.7265327639D-01 E2= -0.1955476300D+00 ANorm= 0.1236576212D+01 E2 = -0.1471236441D+01 EUMP2 = -0.45698267202182D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031239 -0.000026663 0.000143951 2 6 -0.000015538 0.000007355 -0.000123144 3 6 0.000072369 -0.000004863 0.000027126 4 6 0.000006038 -0.000061413 0.000286959 5 6 -0.000122006 0.000148022 -0.000283636 6 6 0.000198606 -0.000025154 -0.000034136 7 1 0.000011290 0.000006653 -0.000021325 8 1 0.000002200 0.000015933 -0.000029197 9 1 -0.000053524 -0.000055054 0.000043019 10 1 -0.000039205 -0.000006202 0.000023197 11 6 -0.000219395 0.000027671 -0.000120729 12 7 0.000147292 -0.000016386 0.000096678 13 7 -0.000120626 0.000020192 -0.000012848 14 6 0.000125274 -0.000016379 -0.000073609 15 1 -0.000038671 -0.000084273 0.000019916 16 1 0.000049793 0.000076769 0.000027999 17 1 -0.000007364 -0.000016058 -0.000006748 18 6 0.000006825 0.000096448 -0.000002695 19 1 -0.000061843 0.000030621 0.000025827 20 1 -0.000028132 -0.000046952 -0.000053776 21 1 0.000117856 -0.000070266 0.000067172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286959 RMS 0.000088543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240190 RMS 0.000051794 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.52D+00 RLast= 5.95D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00084 0.00399 0.00865 0.01833 0.01997 Eigenvalues --- 0.02042 0.02069 0.02071 0.02072 0.02074 Eigenvalues --- 0.02094 0.02142 0.02480 0.07086 0.07176 Eigenvalues --- 0.07478 0.07766 0.15309 0.15935 0.15994 Eigenvalues --- 0.15997 0.16004 0.16055 0.16130 0.16252 Eigenvalues --- 0.16599 0.16776 0.21323 0.21812 0.22297 Eigenvalues --- 0.23373 0.23990 0.24994 0.25000 0.25027 Eigenvalues --- 0.33474 0.35217 0.35838 0.36442 0.36543 Eigenvalues --- 0.37194 0.37210 0.37229 0.37230 0.37236 Eigenvalues --- 0.37274 0.37541 0.37820 0.39604 0.41313 Eigenvalues --- 0.42109 0.44736 0.45407 0.46857 0.48079 Eigenvalues --- 0.53634 1.320341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61478412D-05. Quartic linear search produced a step of 1.79800. Iteration 1 RMS(Cart)= 0.04152103 RMS(Int)= 0.00096800 Iteration 2 RMS(Cart)= 0.00108173 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 -0.00010 0.00100 -0.00026 0.00074 2.64551 R2 2.65364 0.00007 -0.00063 -0.00025 -0.00088 2.65276 R3 2.70806 0.00007 0.00087 -0.00109 -0.00022 2.70784 R4 2.63174 0.00005 -0.00082 -0.00011 -0.00093 2.63081 R5 2.05482 -0.00002 -0.00011 0.00002 -0.00009 2.05473 R6 2.66212 -0.00006 0.00093 0.00060 0.00153 2.66365 R7 2.04876 -0.00003 -0.00035 -0.00019 -0.00054 2.04822 R8 2.66692 0.00024 -0.00059 0.00056 -0.00003 2.66689 R9 2.65240 0.00003 0.00001 -0.00016 -0.00015 2.65224 R10 2.62138 -0.00008 0.00043 0.00022 0.00065 2.62203 R11 2.05120 -0.00008 -0.00048 -0.00041 -0.00090 2.05031 R12 2.05456 -0.00003 -0.00002 0.00000 -0.00002 2.05453 R13 2.23750 -0.00018 0.00072 -0.00020 0.00052 2.23802 R14 2.74845 -0.00003 0.00052 0.00036 0.00089 2.74933 R15 2.76222 0.00003 -0.00010 -0.00037 -0.00047 2.76175 R16 2.06429 -0.00002 -0.00042 -0.00011 -0.00053 2.06376 R17 2.06331 -0.00009 -0.00005 -0.00015 -0.00020 2.06311 R18 2.08295 -0.00001 -0.00002 -0.00012 -0.00014 2.08281 R19 2.06517 -0.00005 -0.00032 -0.00022 -0.00053 2.06464 R20 2.08105 -0.00005 -0.00011 -0.00030 -0.00040 2.08065 R21 2.05736 -0.00006 -0.00006 0.00008 0.00002 2.05738 A1 2.08125 0.00000 -0.00112 -0.00051 -0.00163 2.07962 A2 2.10150 -0.00002 0.00030 0.00015 0.00044 2.10194 A3 2.10043 0.00003 0.00082 0.00037 0.00118 2.10161 A4 2.10035 0.00005 0.00039 0.00032 0.00071 2.10106 A5 2.09026 -0.00004 -0.00064 0.00004 -0.00060 2.08966 A6 2.09253 -0.00001 0.00027 -0.00035 -0.00008 2.09245 A7 2.11421 0.00001 0.00048 0.00060 0.00108 2.11529 A8 2.06268 -0.00001 -0.00075 -0.00094 -0.00169 2.06099 A9 2.10598 -0.00001 0.00024 0.00031 0.00055 2.10653 A10 2.05440 -0.00007 -0.00080 -0.00118 -0.00198 2.05243 A11 2.13502 -0.00004 -0.00199 -0.00080 -0.00279 2.13224 A12 2.09217 0.00011 0.00272 0.00192 0.00464 2.09681 A13 2.11833 0.00003 0.00013 0.00040 0.00052 2.11885 A14 2.09549 -0.00003 0.00257 0.00107 0.00362 2.09911 A15 2.06884 0.00001 -0.00243 -0.00142 -0.00388 2.06497 A16 2.09769 -0.00001 0.00088 0.00038 0.00126 2.09895 A17 2.09051 -0.00003 0.00009 -0.00008 0.00000 2.09050 A18 2.09482 0.00005 -0.00102 -0.00029 -0.00131 2.09351 A19 2.04056 0.00001 -0.00262 0.00089 -0.00174 2.03882 A20 2.03626 0.00007 -0.00153 0.00099 -0.00054 2.03572 A21 1.95275 -0.00007 0.00157 0.00096 0.00253 1.95528 A22 1.88664 0.00008 -0.00009 0.00092 0.00082 1.88747 A23 1.91800 0.00002 0.00054 0.00003 0.00057 1.91857 A24 1.97811 -0.00001 -0.00039 -0.00060 -0.00099 1.97712 A25 1.88628 -0.00007 -0.00057 -0.00112 -0.00169 1.88459 A26 1.88978 0.00000 0.00044 0.00104 0.00148 1.89126 A27 1.90271 -0.00002 0.00005 -0.00027 -0.00022 1.90248 A28 1.89570 -0.00002 -0.00165 -0.00097 -0.00262 1.89308 A29 1.95561 -0.00004 0.00220 0.00035 0.00254 1.95816 A30 1.93792 0.00006 0.00139 0.00025 0.00164 1.93955 A31 1.89701 0.00001 0.00008 0.00059 0.00066 1.89767 A32 1.88150 -0.00004 -0.00296 -0.00131 -0.00427 1.87723 A33 1.89429 0.00003 0.00072 0.00103 0.00174 1.89603 A34 3.14275 -0.00001 0.00004 -0.00005 -0.00001 3.14274 A35 3.13945 0.00002 0.00008 0.00012 0.00020 3.13965 D1 0.00576 0.00001 -0.00363 -0.00133 -0.00496 0.00080 D2 3.13752 0.00001 -0.00086 0.00033 -0.00053 3.13699 D3 -3.13582 0.00000 0.00120 0.00007 0.00127 -3.13455 D4 -0.00407 0.00000 0.00398 0.00173 0.00570 0.00164 D5 0.00167 -0.00002 0.00332 0.00043 0.00374 0.00541 D6 3.12345 -0.00001 0.00006 0.00122 0.00126 3.12472 D7 -3.13993 -0.00001 -0.00151 -0.00098 -0.00249 3.14077 D8 -0.01815 0.00000 -0.00477 -0.00018 -0.00497 -0.02311 D9 -0.00117 0.00000 0.00400 0.00129 0.00530 0.00414 D10 3.11368 0.00000 0.00294 0.00002 0.00296 3.11663 D11 -3.13290 0.00000 0.00123 -0.00037 0.00086 -3.13204 D12 -0.01806 0.00000 0.00017 -0.00165 -0.00148 -0.01955 D13 -0.01051 0.00000 -0.00389 -0.00032 -0.00421 -0.01472 D14 -3.09135 0.00000 -0.00275 0.00062 -0.00215 -3.09350 D15 -3.12469 0.00001 -0.00278 0.00101 -0.00177 -3.12646 D16 0.07765 0.00001 -0.00164 0.00194 0.00029 0.07794 D17 0.01807 -0.00001 0.00359 -0.00060 0.00298 0.02106 D18 -3.08835 0.00002 -0.00469 -0.00250 -0.00722 -3.09557 D19 3.10047 -0.00002 0.00231 -0.00161 0.00071 3.10117 D20 -0.00596 0.00001 -0.00597 -0.00351 -0.00950 -0.01546 D21 0.00995 -0.00001 -0.03421 -0.01648 -0.05069 -0.04074 D22 -2.36865 0.00001 -0.03161 -0.02048 -0.05209 -2.42073 D23 -3.06962 0.00000 -0.03293 -0.01542 -0.04835 -3.11796 D24 0.83498 0.00002 -0.03033 -0.01942 -0.04975 0.78523 D25 -0.01389 0.00002 -0.00338 0.00054 -0.00285 -0.01673 D26 -3.13562 0.00001 -0.00013 -0.00026 -0.00038 -3.13600 D27 3.09306 -0.00001 0.00488 0.00246 0.00731 3.10037 D28 -0.02868 -0.00002 0.00814 0.00166 0.00978 -0.01890 D29 3.00927 -0.00006 0.01510 0.01002 0.02512 3.03439 D30 0.95440 -0.00003 0.01554 0.01082 0.02635 0.98075 D31 -1.17916 -0.00001 0.01535 0.01157 0.02692 -1.15224 D32 -0.86053 -0.00003 0.01144 0.01384 0.02528 -0.83525 D33 -2.91539 0.00000 0.01187 0.01464 0.02651 -2.88888 D34 1.23423 0.00002 0.01168 0.01540 0.02708 1.26131 D35 -2.91688 -0.00007 -0.03166 -0.02440 -0.05606 -2.97294 D36 1.27046 -0.00005 -0.03203 -0.02470 -0.05673 1.21373 D37 -0.85092 -0.00010 -0.03548 -0.02646 -0.06194 -0.91286 D38 0.95098 -0.00008 -0.02751 -0.02816 -0.05568 0.89530 D39 -1.14486 -0.00006 -0.02788 -0.02847 -0.05635 -1.20121 D40 3.01694 -0.00011 -0.03133 -0.03022 -0.06155 2.95538 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.169569 0.001800 NO RMS Displacement 0.041517 0.001200 NO Predicted change in Energy=-6.303491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063474 -0.017020 -0.029852 2 6 0 -0.097992 -0.390942 1.318787 3 6 0 1.064596 -0.372946 2.084420 4 6 0 2.298156 0.023663 1.529583 5 6 0 2.315548 0.384356 0.165306 6 6 0 1.158042 0.375043 -0.599746 7 1 0 -1.039885 -0.692119 1.770877 8 1 0 0.990984 -0.646937 3.130502 9 1 0 3.248940 0.655365 -0.316886 10 1 0 1.199469 0.652318 -1.650189 11 6 0 -1.261024 -0.026886 -0.816654 12 7 0 -2.250290 -0.033543 -1.467729 13 7 0 3.492408 -0.004428 2.266336 14 6 0 3.395199 -0.415510 3.658547 15 1 0 4.407188 -0.493044 4.061706 16 1 0 2.929997 -1.401021 3.723889 17 1 0 2.825977 0.292190 4.282994 18 6 0 4.396924 1.130114 2.091657 19 1 0 5.345301 0.895052 2.580548 20 1 0 3.992847 2.055572 2.530428 21 1 0 4.605640 1.306984 1.037873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399941 0.000000 3 C 2.422679 1.392167 0.000000 4 C 2.830334 2.440872 1.409543 0.000000 5 C 2.420524 2.785100 2.412755 1.411260 0.000000 6 C 1.403779 2.417669 2.788004 2.440772 1.387520 7 H 2.156794 1.087316 2.151516 3.422438 3.872414 8 H 3.390651 2.129252 1.083871 2.172866 3.407407 9 H 3.392134 3.869384 3.405151 2.170827 1.084977 10 H 2.160678 3.403911 3.875134 3.422466 2.147897 11 C 1.432927 2.458716 3.734233 4.263232 3.731653 12 N 2.617237 3.539038 4.870465 5.447524 4.867065 13 N 4.232840 3.733392 2.462351 1.403507 2.439360 14 C 5.072031 4.204458 2.812720 2.434925 3.742748 15 H 6.079001 5.275478 3.885486 3.335663 4.508516 16 H 4.996689 3.996685 2.687846 2.691454 4.028477 17 H 5.200498 4.219335 2.894580 2.816376 4.150227 18 C 5.070687 4.807828 3.655633 2.438235 2.932424 19 H 6.074611 5.733695 4.492037 3.339002 3.908145 20 H 5.225363 4.918178 3.830310 2.828838 3.346655 21 H 4.969270 5.008594 4.056651 2.685735 2.618613 6 7 8 9 10 6 C 0.000000 7 H 3.404346 0.000000 8 H 3.871318 2.444391 0.000000 9 H 2.128483 4.956661 4.321903 0.000000 10 H 1.087211 4.304173 4.958481 2.445002 0.000000 11 C 2.461804 2.680812 4.586506 4.588573 2.685167 12 N 3.540772 3.519570 5.659138 5.660438 3.522006 13 N 3.715870 4.610865 2.723367 2.677245 4.585636 14 C 4.874720 4.828020 2.472376 4.119737 5.843301 15 H 5.748013 5.912540 3.544189 4.672521 6.650343 16 H 4.998804 4.480710 2.163452 4.545142 6.007632 17 H 5.160428 4.714285 2.361651 4.633540 6.162619 18 C 4.278333 5.743024 3.979641 2.710044 4.945040 19 H 5.283730 6.629123 4.651909 3.584314 5.928404 20 H 4.545139 5.784040 4.083482 3.259015 5.220119 21 H 3.928898 6.033710 4.611144 2.024998 4.388196 11 12 13 14 15 11 C 0.000000 12 N 1.184310 0.000000 13 N 5.665726 6.850012 0.000000 14 C 6.469842 7.635191 1.454885 0.000000 15 H 7.492951 8.666476 2.073384 1.092094 0.000000 16 H 6.330042 7.460447 2.095528 1.091748 1.766532 17 H 6.543072 7.677591 2.144533 1.102174 1.779266 18 C 6.466011 7.629468 1.461454 2.418171 2.552615 19 H 7.485618 8.657010 2.083507 2.585063 2.236224 20 H 6.568314 7.702365 2.136301 2.781381 3.001988 21 H 6.295730 7.421511 2.113813 3.361560 3.524635 16 17 18 19 20 16 H 0.000000 17 H 1.786164 0.000000 18 C 3.350030 2.823464 0.000000 19 H 3.523190 3.099799 1.092559 0.000000 20 H 3.808153 2.746377 1.101031 1.782820 0.000000 21 H 4.166023 3.837684 1.088717 1.759725 1.778656 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906044 -0.005430 -0.006105 2 6 0 -1.175449 -1.194208 0.107357 3 6 0 0.215107 -1.174898 0.043243 4 6 0 0.921267 0.032454 -0.131263 5 6 0 0.167047 1.218635 -0.256889 6 6 0 -1.218606 1.205184 -0.186204 7 1 0 -1.698178 -2.136686 0.251388 8 1 0 0.744359 -2.113654 0.159028 9 1 0 0.664035 2.166403 -0.435532 10 1 0 -1.776473 2.132420 -0.291304 11 6 0 -3.336928 -0.022980 0.068358 12 7 0 -4.519516 -0.035997 0.130851 13 7 0 2.318786 0.069507 -0.255354 14 6 0 3.021525 -1.199468 -0.143327 15 1 0 4.075754 -1.025496 -0.369173 16 1 0 2.631760 -1.906751 -0.878002 17 1 0 2.951123 -1.649280 0.860416 18 6 0 3.011261 1.143992 0.453029 19 1 0 4.055328 1.153910 0.131295 20 1 0 2.979216 1.010149 1.545425 21 1 0 2.583099 2.114727 0.208781 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4922004 0.5728656 0.5018661 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.3043345113 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511299787 A.U. after 13 cycles Convg = 0.6738D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7266788609D-01 E2= -0.1955780580D+00 alpha-beta T2 = 0.3838545417D+00 E2= -0.1080235393D+01 beta-beta T2 = 0.7266788609D-01 E2= -0.1955780580D+00 ANorm= 0.1236604348D+01 E2 = -0.1471391510D+01 EUMP2 = -0.45698269129667D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021626 0.000032405 0.000534591 2 6 -0.000141173 -0.000018745 -0.000505661 3 6 0.000209754 0.000073507 0.000046660 4 6 0.000270380 -0.000492939 0.000606078 5 6 -0.000249349 0.000411932 -0.000467682 6 6 0.000321988 -0.000221475 -0.000108986 7 1 0.000011155 -0.000003299 0.000059851 8 1 -0.000029196 0.000047606 0.000015095 9 1 0.000028884 -0.000069953 0.000076034 10 1 -0.000059387 0.000078534 0.000019599 11 6 -0.000627439 0.000009701 -0.000448321 12 7 0.000594315 -0.000026446 0.000394463 13 7 -0.000669032 0.000323198 -0.000123978 14 6 0.000067648 -0.000040921 -0.000020511 15 1 -0.000041273 -0.000113264 -0.000008444 16 1 -0.000007299 0.000020967 0.000061154 17 1 0.000055369 -0.000102721 0.000011925 18 6 0.000241744 0.000145882 -0.000029347 19 1 -0.000091200 0.000055058 0.000010961 20 1 -0.000000001 -0.000044895 -0.000070081 21 1 0.000092487 -0.000064132 -0.000053399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669032 RMS 0.000244547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000713145 RMS 0.000120422 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 3.06D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00002 0.00403 0.00993 0.01863 0.02032 Eigenvalues --- 0.02044 0.02069 0.02071 0.02074 0.02077 Eigenvalues --- 0.02139 0.02213 0.04336 0.07070 0.07176 Eigenvalues --- 0.07487 0.07857 0.15264 0.15949 0.15994 Eigenvalues --- 0.16001 0.16013 0.16072 0.16236 0.16365 Eigenvalues --- 0.16620 0.17293 0.21353 0.21956 0.22514 Eigenvalues --- 0.23628 0.24177 0.25000 0.25016 0.25118 Eigenvalues --- 0.33693 0.35323 0.36380 0.36539 0.37179 Eigenvalues --- 0.37203 0.37213 0.37229 0.37233 0.37279 Eigenvalues --- 0.37452 0.37836 0.37978 0.40836 0.41993 Eigenvalues --- 0.44304 0.45155 0.46188 0.46949 0.51203 Eigenvalues --- 0.61844 1.563151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.06739064D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.15835164 RMS(Int)= 0.02255558 Iteration 2 RMS(Cart)= 0.04050474 RMS(Int)= 0.00123788 Iteration 3 RMS(Cart)= 0.00143538 RMS(Int)= 0.00011685 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00011682 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64551 -0.00032 0.00000 0.00301 0.00298 2.64849 R2 2.65276 0.00011 0.00000 -0.00383 -0.00381 2.64895 R3 2.70784 0.00006 0.00000 -0.00097 -0.00097 2.70687 R4 2.63081 0.00013 0.00000 -0.00418 -0.00423 2.62659 R5 2.05473 0.00002 0.00000 -0.00035 -0.00035 2.05438 R6 2.66365 -0.00014 0.00000 0.00684 0.00683 2.67048 R7 2.04822 0.00000 0.00000 -0.00232 -0.00232 2.04590 R8 2.66689 0.00037 0.00000 0.00041 0.00044 2.66734 R9 2.65224 -0.00042 0.00000 -0.00310 -0.00310 2.64914 R10 2.62203 -0.00020 0.00000 0.00257 0.00262 2.62465 R11 2.05031 -0.00003 0.00000 -0.00397 -0.00397 2.04634 R12 2.05453 0.00000 0.00000 -0.00006 -0.00006 2.05447 R13 2.23802 -0.00071 0.00000 0.00207 0.00207 2.24009 R14 2.74933 0.00010 0.00000 0.00398 0.00398 2.75331 R15 2.76175 0.00024 0.00000 -0.00168 -0.00168 2.76007 R16 2.06376 -0.00003 0.00000 -0.00249 -0.00249 2.06127 R17 2.06311 -0.00001 0.00000 -0.00063 -0.00063 2.06247 R18 2.08281 -0.00009 0.00000 -0.00082 -0.00082 2.08199 R19 2.06464 -0.00009 0.00000 -0.00259 -0.00259 2.06205 R20 2.08065 -0.00007 0.00000 -0.00194 -0.00194 2.07871 R21 2.05738 0.00006 0.00000 0.00036 0.00036 2.05774 A1 2.07962 0.00012 0.00000 -0.00727 -0.00735 2.07226 A2 2.10194 -0.00005 0.00000 0.00210 0.00200 2.10394 A3 2.10161 -0.00008 0.00000 0.00503 0.00491 2.10653 A4 2.10106 0.00002 0.00000 0.00317 0.00308 2.10414 A5 2.08966 0.00005 0.00000 -0.00220 -0.00223 2.08742 A6 2.09245 -0.00007 0.00000 -0.00088 -0.00091 2.09154 A7 2.11529 -0.00003 0.00000 0.00481 0.00477 2.12006 A8 2.06099 0.00000 0.00000 -0.00759 -0.00759 2.05340 A9 2.10653 0.00004 0.00000 0.00252 0.00252 2.10905 A10 2.05243 -0.00002 0.00000 -0.00886 -0.00882 2.04361 A11 2.13224 0.00009 0.00000 -0.01324 -0.01326 2.11898 A12 2.09681 -0.00007 0.00000 0.02155 0.02149 2.11830 A13 2.11885 -0.00001 0.00000 0.00216 0.00200 2.12085 A14 2.09911 -0.00008 0.00000 0.01631 0.01597 2.11508 A15 2.06497 0.00010 0.00000 -0.01754 -0.01787 2.04710 A16 2.09895 -0.00007 0.00000 0.00578 0.00585 2.10481 A17 2.09050 -0.00001 0.00000 -0.00001 -0.00007 2.09044 A18 2.09351 0.00008 0.00000 -0.00594 -0.00598 2.08753 A19 2.03882 -0.00003 0.00000 -0.00689 -0.00695 2.03187 A20 2.03572 0.00001 0.00000 0.00053 0.00052 2.03624 A21 1.95528 0.00013 0.00000 0.01511 0.01511 1.97038 A22 1.88747 0.00003 0.00000 0.00360 0.00361 1.89107 A23 1.91857 0.00004 0.00000 0.00299 0.00299 1.92155 A24 1.97712 0.00011 0.00000 -0.00441 -0.00441 1.97271 A25 1.88459 -0.00008 0.00000 -0.00781 -0.00781 1.87678 A26 1.89126 -0.00002 0.00000 0.00683 0.00683 1.89809 A27 1.90248 -0.00008 0.00000 -0.00137 -0.00137 1.90111 A28 1.89308 0.00001 0.00000 -0.01159 -0.01160 1.88148 A29 1.95816 0.00000 0.00000 0.01165 0.01157 1.96973 A30 1.93955 -0.00001 0.00000 0.00754 0.00743 1.94698 A31 1.89767 -0.00001 0.00000 0.00285 0.00288 1.90055 A32 1.87723 -0.00002 0.00000 -0.01950 -0.01953 1.85770 A33 1.89603 0.00002 0.00000 0.00756 0.00739 1.90342 A34 3.14274 -0.00003 0.00000 -0.00010 -0.00010 3.14264 A35 3.13965 0.00003 0.00000 0.00093 0.00093 3.14057 D1 0.00080 0.00003 0.00000 -0.02111 -0.02101 -0.02021 D2 3.13699 0.00000 0.00000 -0.00239 -0.00229 3.13470 D3 -3.13455 -0.00001 0.00000 0.00515 0.00510 -3.12945 D4 0.00164 -0.00003 0.00000 0.02387 0.02382 0.02546 D5 0.00541 -0.00004 0.00000 0.01553 0.01544 0.02085 D6 3.12472 0.00003 0.00000 0.00699 0.00677 3.13149 D7 3.14077 0.00000 0.00000 -0.01074 -0.01073 3.13004 D8 -0.02311 0.00006 0.00000 -0.01928 -0.01939 -0.04250 D9 0.00414 -0.00003 0.00000 0.02219 0.02228 0.02641 D10 3.11663 -0.00002 0.00000 0.01222 0.01222 3.12885 D11 -3.13204 -0.00001 0.00000 0.00345 0.00352 -3.12852 D12 -0.01955 0.00000 0.00000 -0.00652 -0.00654 -0.02608 D13 -0.01472 0.00005 0.00000 -0.01675 -0.01678 -0.03151 D14 -3.09350 0.00003 0.00000 -0.00750 -0.00776 -3.10127 D15 -3.12646 0.00005 0.00000 -0.00635 -0.00625 -3.13271 D16 0.07794 0.00002 0.00000 0.00289 0.00277 0.08072 D17 0.02106 -0.00007 0.00000 0.01111 0.01110 0.03216 D18 -3.09557 0.00000 0.00000 -0.03317 -0.03358 -3.12915 D19 3.10117 -0.00004 0.00000 0.00078 0.00078 3.10195 D20 -0.01546 0.00003 0.00000 -0.04350 -0.04390 -0.05936 D21 -0.04074 0.00007 0.00000 -0.23433 -0.23434 -0.27508 D22 -2.42073 -0.00011 0.00000 -0.25178 -0.25173 -2.67246 D23 -3.11796 0.00005 0.00000 -0.22375 -0.22380 2.94142 D24 0.78523 -0.00013 0.00000 -0.24120 -0.24119 0.54404 D25 -0.01673 0.00006 0.00000 -0.01094 -0.01099 -0.02772 D26 -3.13600 0.00000 0.00000 -0.00246 -0.00242 -3.13842 D27 3.10037 0.00000 0.00000 0.03296 0.03248 3.13285 D28 -0.01890 -0.00007 0.00000 0.04144 0.04106 0.02216 D29 3.03439 -0.00015 0.00000 0.10538 0.10539 3.13978 D30 0.98075 -0.00009 0.00000 0.11100 0.11101 1.09176 D31 -1.15224 -0.00009 0.00000 0.11367 0.11367 -1.03857 D32 -0.83525 -0.00002 0.00000 0.11648 0.11648 -0.71877 D33 -2.88888 0.00004 0.00000 0.12210 0.12210 -2.76679 D34 1.26131 0.00004 0.00000 0.12477 0.12476 1.38607 D35 -2.97294 -0.00001 0.00000 -0.24454 -0.24453 3.06571 D36 1.21373 -0.00001 0.00000 -0.24763 -0.24753 0.96620 D37 -0.91286 -0.00003 0.00000 -0.27108 -0.27110 -1.18396 D38 0.89530 -0.00012 0.00000 -0.25227 -0.25232 0.64298 D39 -1.20121 -0.00012 0.00000 -0.25537 -0.25532 -1.45653 D40 2.95538 -0.00014 0.00000 -0.27881 -0.27889 2.67649 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.807616 0.001800 NO RMS Displacement 0.191626 0.001200 NO Predicted change in Energy=-9.153711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074562 -0.016806 -0.021408 2 6 0 -0.076532 -0.514945 1.288596 3 6 0 1.088280 -0.513417 2.046961 4 6 0 2.297468 0.014479 1.540796 5 6 0 2.280674 0.504568 0.217221 6 6 0 1.117775 0.504773 -0.542199 7 1 0 -0.995062 -0.916817 1.708903 8 1 0 1.030551 -0.898162 3.057288 9 1 0 3.172867 0.912973 -0.240837 10 1 0 1.140820 0.887008 -1.559705 11 6 0 -1.278428 -0.004844 -0.797539 12 7 0 -2.274206 0.006099 -1.440573 13 7 0 3.482639 -0.027801 2.288330 14 6 0 3.341690 -0.304893 3.711766 15 1 0 4.335709 -0.309092 4.160879 16 1 0 2.909808 -1.296215 3.859885 17 1 0 2.719361 0.437964 4.235887 18 6 0 4.472783 1.008254 2.006449 19 1 0 5.293460 0.887083 2.715322 20 1 0 4.065958 2.025687 2.103056 21 1 0 4.903501 0.890367 1.013321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401519 0.000000 3 C 2.424247 1.389931 0.000000 4 C 2.840420 2.445357 1.413157 0.000000 5 C 2.424028 2.782745 2.409574 1.411495 0.000000 6 C 1.401762 2.412054 2.782325 2.443549 1.388904 7 H 2.156691 1.087133 2.148798 3.425833 3.869871 8 H 3.387688 2.121499 1.082645 2.176635 3.405354 9 H 3.385030 3.864803 3.407948 2.178951 1.082875 10 H 2.158795 3.400035 3.869366 3.422316 2.145460 11 C 1.432416 2.461040 3.735122 4.272613 3.735833 12 N 2.617822 3.542545 4.872279 5.457915 4.872750 13 N 4.241307 3.728870 2.455002 1.401864 2.453085 14 C 5.068566 4.195249 2.809433 2.430125 3.740698 15 H 6.085018 5.268800 3.880231 3.335260 4.520801 16 H 5.060414 4.017479 2.686527 2.733323 4.111889 17 H 5.112473 4.172718 2.890838 2.760588 4.043087 18 C 5.083433 4.850949 3.711062 2.436476 2.874086 19 H 6.092813 5.730448 4.482370 3.334204 3.932391 20 H 5.082227 4.927309 3.913663 2.736540 3.009554 21 H 5.164759 5.181834 4.194631 2.799431 2.768002 6 7 8 9 10 6 C 0.000000 7 H 3.398892 0.000000 8 H 3.864213 2.433433 0.000000 9 H 2.116801 4.951893 4.329821 0.000000 10 H 1.087177 4.301114 4.951325 2.422664 0.000000 11 C 2.463067 2.682209 4.581385 4.578900 2.688691 12 N 3.544191 3.522384 5.654190 5.650875 3.528824 13 N 3.726675 4.601727 2.713219 2.716192 4.596560 14 C 4.868015 4.815945 2.474201 4.139416 5.835483 15 H 5.756424 5.899037 3.533976 4.713888 6.660560 16 H 5.082645 4.474223 2.081878 4.665365 6.104731 17 H 5.039806 4.692336 2.454874 4.524639 6.023481 18 C 4.243250 5.804460 4.072793 2.597913 4.882021 19 H 5.309797 6.619097 4.634267 3.638195 5.959889 20 H 4.242916 5.867505 4.321243 2.744008 4.823779 21 H 4.110966 6.208284 4.730367 2.137409 4.558315 11 12 13 14 15 11 C 0.000000 12 N 1.185406 0.000000 13 N 5.673700 6.859091 0.000000 14 C 6.462921 7.627687 1.456989 0.000000 15 H 7.496467 8.669867 2.076847 1.090777 0.000000 16 H 6.395355 7.527608 2.099237 1.091412 1.760172 17 H 6.443118 7.572609 2.143014 1.101740 1.782218 18 C 6.478051 7.642521 1.460566 2.431426 2.528983 19 H 7.505028 8.678546 2.073260 2.494617 2.106598 20 H 6.410848 7.538814 2.142755 2.923032 3.123874 21 H 6.503603 7.636950 2.118379 3.339088 3.415876 16 17 18 19 20 16 H 0.000000 17 H 1.784663 0.000000 18 C 3.344951 2.893115 0.000000 19 H 3.429083 3.023212 1.091190 0.000000 20 H 3.931687 2.980462 1.100004 1.782709 0.000000 21 H 4.105957 3.919192 1.088907 1.746106 1.782681 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910107 -0.000692 -0.018733 2 6 0 -1.187237 -1.201042 0.010828 3 6 0 0.200814 -1.191998 -0.060846 4 6 0 0.927941 0.017566 -0.133344 5 6 0 0.181588 1.215055 -0.169341 6 6 0 -1.205419 1.208528 -0.097077 7 1 0 -1.719218 -2.146741 0.077977 8 1 0 0.712165 -2.145478 -0.021891 9 1 0 0.670733 2.178825 -0.236446 10 1 0 -1.749435 2.149209 -0.130554 11 6 0 -3.339741 -0.009432 0.070079 12 7 0 -4.522819 -0.015394 0.144089 13 7 0 2.324612 0.024276 -0.253713 14 6 0 3.007725 -1.225472 0.053379 15 1 0 4.079179 -1.073852 -0.083705 16 1 0 2.694255 -2.005151 -0.643053 17 1 0 2.828104 -1.573017 1.083321 18 6 0 3.021997 1.196337 0.268951 19 1 0 4.094053 1.017011 0.172859 20 1 0 2.787711 1.397377 1.324746 21 1 0 2.804542 2.086532 -0.319254 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4836219 0.5744665 0.4994098 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.2202730449 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.510939246 A.U. after 17 cycles Convg = 0.5258D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10371277D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7270995027D-01 E2= -0.1956671129D+00 alpha-beta T2 = 0.3839903346D+00 E2= -0.1080531507D+01 beta-beta T2 = 0.7270995027D-01 E2= -0.1956671129D+00 ANorm= 0.1236693266D+01 E2 = -0.1471865733D+01 EUMP2 = -0.45698280497824D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730730 0.000329832 0.001703279 2 6 -0.000633385 -0.000111908 -0.001291288 3 6 0.000534925 0.000775015 -0.000042008 4 6 0.000418126 -0.003015125 0.001035563 5 6 0.000159360 0.001164230 -0.000272219 6 6 -0.000176492 -0.000676985 -0.000836976 7 1 -0.000006876 -0.000083338 0.000328238 8 1 0.000229404 -0.000180678 0.000491630 9 1 0.002217797 0.000163248 0.001091211 10 1 -0.000210201 0.000411323 0.000042913 11 6 -0.002245649 -0.000064965 -0.001797183 12 7 0.002367022 -0.000096424 0.001551374 13 7 -0.003018398 0.003409694 -0.000910261 14 6 -0.000761704 -0.000991121 0.000631457 15 1 -0.000083567 -0.000281263 0.000174294 16 1 -0.000116016 -0.000163409 0.000392877 17 1 0.000326702 -0.000479960 -0.000014959 18 6 0.001698370 -0.000314279 0.000799578 19 1 0.000007147 0.000990609 0.000067066 20 1 -0.000079879 -0.000173623 -0.000143384 21 1 -0.001357418 -0.000610873 -0.003001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409694 RMS 0.001145376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005207862 RMS 0.001287427 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.24D+00 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00371 0.00979 0.01864 0.02033 Eigenvalues --- 0.02045 0.02070 0.02072 0.02074 0.02083 Eigenvalues --- 0.02160 0.02214 0.04154 0.07088 0.07288 Eigenvalues --- 0.07701 0.07819 0.15351 0.15943 0.15994 Eigenvalues --- 0.16011 0.16060 0.16121 0.16233 0.16350 Eigenvalues --- 0.17060 0.17295 0.21709 0.22047 0.22708 Eigenvalues --- 0.23617 0.24949 0.25000 0.25046 0.26174 Eigenvalues --- 0.34158 0.35329 0.36383 0.36644 0.37180 Eigenvalues --- 0.37205 0.37211 0.37230 0.37243 0.37278 Eigenvalues --- 0.37500 0.37804 0.37973 0.40889 0.41989 Eigenvalues --- 0.44591 0.45145 0.46714 0.47849 0.58966 Eigenvalues --- 0.73481 1.547901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.25070215D-04. Quartic linear search produced a step of -0.23094. Iteration 1 RMS(Cart)= 0.04370737 RMS(Int)= 0.00087358 Iteration 2 RMS(Cart)= 0.00105314 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64849 -0.00013 -0.00069 0.00199 0.00131 2.64980 R2 2.64895 0.00042 0.00088 -0.00128 -0.00040 2.64855 R3 2.70687 0.00003 0.00022 -0.00108 -0.00085 2.70602 R4 2.62659 0.00028 0.00098 -0.00187 -0.00089 2.62570 R5 2.05438 0.00016 0.00008 -0.00016 -0.00008 2.05431 R6 2.67048 -0.00111 -0.00158 0.00131 -0.00026 2.67022 R7 2.04590 0.00051 0.00054 -0.00017 0.00037 2.04627 R8 2.66734 -0.00085 -0.00010 -0.00034 -0.00045 2.66689 R9 2.64914 -0.00397 0.00072 -0.00403 -0.00331 2.64583 R10 2.62465 0.00003 -0.00060 0.00171 0.00109 2.62574 R11 2.04634 0.00143 0.00092 -0.00045 0.00047 2.04681 R12 2.05447 0.00010 0.00001 -0.00003 -0.00001 2.05445 R13 2.24009 -0.00283 -0.00048 0.00069 0.00022 2.24031 R14 2.75331 0.00158 -0.00092 0.00296 0.00204 2.75535 R15 2.76007 0.00054 0.00039 -0.00011 0.00028 2.76035 R16 2.06127 0.00000 0.00057 -0.00103 -0.00046 2.06081 R17 2.06247 0.00025 0.00015 -0.00058 -0.00043 2.06204 R18 2.08199 -0.00052 0.00019 -0.00049 -0.00030 2.08169 R19 2.06205 -0.00006 0.00060 -0.00092 -0.00033 2.06172 R20 2.07871 -0.00014 0.00045 -0.00099 -0.00054 2.07817 R21 2.05774 0.00227 -0.00008 0.00195 0.00187 2.05961 A1 2.07226 0.00102 0.00170 -0.00180 -0.00009 2.07218 A2 2.10394 -0.00032 -0.00046 0.00002 -0.00042 2.10352 A3 2.10653 -0.00070 -0.00113 0.00156 0.00046 2.10698 A4 2.10414 -0.00036 -0.00071 0.00126 0.00056 2.10471 A5 2.08742 0.00048 0.00052 -0.00121 -0.00069 2.08673 A6 2.09154 -0.00012 0.00021 -0.00016 0.00005 2.09159 A7 2.12006 -0.00110 -0.00110 0.00003 -0.00107 2.11899 A8 2.05340 0.00081 0.00175 -0.00043 0.00132 2.05473 A9 2.10905 0.00030 -0.00058 0.00037 -0.00021 2.10883 A10 2.04361 0.00197 0.00204 -0.00075 0.00127 2.04488 A11 2.11898 0.00325 0.00306 -0.00319 -0.00012 2.11885 A12 2.11830 -0.00521 -0.00496 0.00342 -0.00153 2.11677 A13 2.12085 -0.00066 -0.00046 -0.00017 -0.00060 2.12025 A14 2.11508 -0.00174 -0.00369 0.00181 -0.00181 2.11327 A15 2.04710 0.00240 0.00413 -0.00192 0.00228 2.04938 A16 2.10481 -0.00087 -0.00135 0.00104 -0.00033 2.10448 A17 2.09044 0.00033 0.00002 0.00001 0.00003 2.09047 A18 2.08753 0.00055 0.00138 -0.00118 0.00021 2.08774 A19 2.03187 0.00101 0.00160 -0.00046 0.00115 2.03302 A20 2.03624 -0.00432 -0.00012 -0.00521 -0.00537 2.03087 A21 1.97038 0.00402 -0.00349 0.01506 0.01157 1.98195 A22 1.89107 0.00022 -0.00083 0.00417 0.00333 1.89440 A23 1.92155 0.00038 -0.00069 0.00198 0.00129 1.92284 A24 1.97271 0.00027 0.00102 -0.00301 -0.00200 1.97071 A25 1.87678 -0.00037 0.00180 -0.00511 -0.00331 1.87347 A26 1.89809 -0.00019 -0.00158 0.00337 0.00179 1.89988 A27 1.90111 -0.00035 0.00032 -0.00149 -0.00118 1.89994 A28 1.88148 0.00193 0.00268 0.00422 0.00690 1.88839 A29 1.96973 -0.00023 -0.00267 0.00042 -0.00225 1.96748 A30 1.94698 -0.00275 -0.00172 -0.00348 -0.00518 1.94180 A31 1.90055 -0.00047 -0.00067 0.00068 0.00001 1.90056 A32 1.85770 0.00130 0.00451 -0.00180 0.00273 1.86042 A33 1.90342 0.00037 -0.00171 -0.00004 -0.00173 1.90169 A34 3.14264 -0.00010 0.00002 -0.00014 -0.00012 3.14252 A35 3.14057 0.00006 -0.00021 0.00049 0.00027 3.14085 D1 -0.02021 0.00006 0.00485 -0.00731 -0.00248 -0.02269 D2 3.13470 0.00000 0.00053 0.00237 0.00288 3.13758 D3 -3.12945 -0.00010 -0.00118 0.00042 -0.00074 -3.13019 D4 0.02546 -0.00015 -0.00550 0.01011 0.00462 0.03007 D5 0.02085 -0.00005 -0.00356 0.00523 0.00169 0.02254 D6 3.13149 0.00022 -0.00156 0.00033 -0.00118 3.13031 D7 3.13004 0.00011 0.00248 -0.00254 -0.00007 3.12997 D8 -0.04250 0.00038 0.00448 -0.00745 -0.00294 -0.04544 D9 0.02641 -0.00019 -0.00514 0.01052 0.00536 0.03177 D10 3.12885 0.00000 -0.00282 0.00945 0.00663 3.13548 D11 -3.12852 -0.00013 -0.00081 0.00081 -0.00002 -3.12855 D12 -0.02608 0.00006 0.00151 -0.00026 0.00125 -0.02483 D13 -0.03151 0.00023 0.00388 -0.01104 -0.00716 -0.03866 D14 -3.10127 0.00015 0.00179 -0.00317 -0.00131 -3.10258 D15 -3.13271 0.00003 0.00144 -0.00992 -0.00850 -3.14121 D16 0.08072 -0.00005 -0.00064 -0.00205 -0.00266 0.07806 D17 0.03216 -0.00021 -0.00256 0.00895 0.00638 0.03854 D18 -3.12915 -0.00018 0.00775 -0.00839 -0.00053 -3.12969 D19 3.10195 0.00024 -0.00018 0.00079 0.00061 3.10256 D20 -0.05936 0.00027 0.01014 -0.01655 -0.00631 -0.06567 D21 -0.27508 0.00100 0.05412 -0.10746 -0.05336 -0.32844 D22 -2.67246 -0.00160 0.05813 -0.12581 -0.06766 -2.74013 D23 2.94142 0.00061 0.05168 -0.09907 -0.04739 2.89403 D24 0.54404 -0.00199 0.05570 -0.11741 -0.06169 0.48234 D25 -0.02772 0.00016 0.00254 -0.00634 -0.00379 -0.03152 D26 -3.13842 -0.00010 0.00056 -0.00147 -0.00092 -3.13934 D27 3.13285 0.00018 -0.00750 0.01031 0.00293 3.13578 D28 0.02216 -0.00008 -0.00948 0.01519 0.00580 0.02796 D29 3.13978 0.00030 -0.02434 0.04715 0.02279 -3.12062 D30 1.09176 0.00040 -0.02564 0.04976 0.02410 1.11586 D31 -1.03857 0.00039 -0.02625 0.05234 0.02607 -1.01250 D32 -0.71877 -0.00061 -0.02690 0.05668 0.02981 -0.68896 D33 -2.76679 -0.00051 -0.02820 0.05930 0.03112 -2.73567 D34 1.38607 -0.00052 -0.02881 0.06188 0.03309 1.41915 D35 3.06571 0.00080 0.05647 -0.10070 -0.04423 3.02148 D36 0.96620 0.00023 0.05716 -0.10467 -0.04753 0.91868 D37 -1.18396 0.00200 0.06261 -0.10227 -0.03967 -1.22364 D38 0.64298 -0.00062 0.05827 -0.11237 -0.05408 0.58890 D39 -1.45653 -0.00120 0.05896 -0.11634 -0.05737 -1.51390 D40 2.67649 0.00058 0.06441 -0.11394 -0.04952 2.62697 Item Value Threshold Converged? Maximum Force 0.005208 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.198468 0.001800 NO RMS Displacement 0.043790 0.001200 NO Predicted change in Energy=-8.424894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073231 -0.012677 -0.019098 2 6 0 -0.071773 -0.541400 1.279614 3 6 0 1.090927 -0.544875 2.040348 4 6 0 2.292891 0.013942 1.550831 5 6 0 2.274727 0.532433 0.238395 6 6 0 1.113142 0.536741 -0.524076 7 1 0 -0.985485 -0.967509 1.686224 8 1 0 1.038117 -0.959290 3.039356 9 1 0 3.163464 0.965434 -0.204115 10 1 0 1.134009 0.941847 -1.532735 11 6 0 -1.275595 0.002830 -0.796661 12 7 0 -2.270583 0.016533 -1.441073 13 7 0 3.475769 -0.030697 2.298577 14 6 0 3.332352 -0.279420 3.728099 15 1 0 4.323160 -0.266204 4.183505 16 1 0 2.909991 -1.271282 3.896928 17 1 0 2.698934 0.467798 4.232017 18 6 0 4.483119 0.977878 1.979661 19 1 0 5.286504 0.901050 2.713820 20 1 0 4.080574 2.001110 1.998031 21 1 0 4.933539 0.792018 1.004750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402214 0.000000 3 C 2.424833 1.389461 0.000000 4 C 2.839704 2.444095 1.413019 0.000000 5 C 2.424119 2.782682 2.410189 1.411258 0.000000 6 C 1.401550 2.412407 2.783282 2.443433 1.389482 7 H 2.156858 1.087092 2.148374 3.424810 3.869757 8 H 3.388998 2.122070 1.082841 2.176544 3.405851 9 H 3.386314 3.865069 3.407940 2.177858 1.083124 10 H 2.158620 3.400476 3.870287 3.422337 2.146104 11 C 1.431965 2.460953 3.734839 4.271409 3.735854 12 N 2.617484 3.542343 4.871881 5.456812 4.873050 13 N 4.238790 3.726146 2.453270 1.400114 2.450299 14 C 5.070565 4.201403 2.818325 2.430440 3.735734 15 H 6.087232 5.274822 3.888200 3.336382 4.516391 16 H 5.081236 4.034102 2.698805 2.745321 4.128173 17 H 5.097817 4.172767 2.900794 2.749476 4.016609 18 C 5.073121 4.852352 3.718793 2.431083 2.847354 19 H 6.085269 5.731383 4.488555 3.331850 3.915917 20 H 5.037683 4.921633 3.927062 2.710099 2.917947 21 H 5.173349 5.187167 4.198263 2.806533 2.779202 6 7 8 9 10 6 C 0.000000 7 H 3.398887 0.000000 8 H 3.865460 2.434337 0.000000 9 H 2.118955 4.952113 4.329176 0.000000 10 H 1.087170 4.301115 4.952528 2.425794 0.000000 11 C 2.462809 2.681499 4.581917 4.580716 2.688819 12 N 3.544164 3.521336 5.654553 5.653260 3.529285 13 N 3.724428 4.599498 2.711676 2.711693 4.594413 14 C 4.865388 4.825602 2.490001 4.128013 5.831002 15 H 5.754150 5.908464 3.546963 4.702449 6.656235 16 H 5.103223 4.489346 2.082470 4.678215 6.126442 17 H 5.013971 4.702777 2.493458 4.488061 5.992168 18 C 4.221379 5.811735 4.091895 2.551572 4.853325 19 H 5.294680 6.624599 4.649261 3.609126 5.939538 20 H 4.160655 5.880040 4.370911 2.600608 4.719173 21 H 4.122851 6.212502 4.730857 2.150486 4.571401 11 12 13 14 15 11 C 0.000000 12 N 1.185520 0.000000 13 N 5.670721 6.856222 0.000000 14 C 6.464232 7.628946 1.458069 0.000000 15 H 7.498031 8.671405 2.080021 1.090536 0.000000 16 H 6.416562 7.549244 2.100924 1.091184 1.757656 17 H 6.426560 7.555375 2.142466 1.101583 1.783037 18 C 6.466952 7.631389 1.460713 2.441740 2.535794 19 H 7.496093 8.669203 2.078302 2.498195 2.109618 20 H 6.363330 7.490206 2.141111 2.958680 3.158457 21 H 6.513159 7.647405 2.115642 3.335927 3.405419 16 17 18 19 20 16 H 0.000000 17 H 1.783600 0.000000 18 C 3.348039 2.918322 0.000000 19 H 3.430246 3.031196 1.091017 0.000000 20 H 3.960382 3.041491 1.099719 1.782344 0.000000 21 H 4.088600 3.938760 1.089897 1.748541 1.782150 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908593 0.000276 -0.019537 2 6 0 -1.189906 -1.203727 -0.011160 3 6 0 0.197653 -1.199486 -0.083711 4 6 0 0.928968 0.008695 -0.129509 5 6 0 0.188320 1.209855 -0.146928 6 6 0 -1.199277 1.207828 -0.074609 7 1 0 -1.726249 -2.148166 0.035113 8 1 0 0.705895 -2.155512 -0.067935 9 1 0 0.684005 2.171807 -0.192784 10 1 0 -1.739629 2.151033 -0.092569 11 6 0 -3.337787 -0.005220 0.069327 12 7 0 -4.520993 -0.008653 0.143281 13 7 0 2.323957 0.012951 -0.249126 14 6 0 3.010039 -1.226128 0.097196 15 1 0 4.083285 -1.072938 -0.020888 16 1 0 2.717720 -2.022555 -0.589053 17 1 0 2.808648 -1.553819 1.129448 18 6 0 3.011662 1.212417 0.222072 19 1 0 4.086055 1.026843 0.182579 20 1 0 2.734831 1.484344 1.251054 21 1 0 2.818214 2.061825 -0.432877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4749733 0.5756494 0.4996928 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.3463134857 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511028727 A.U. after 13 cycles Convg = 0.6941D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10287359D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7271096589D-01 E2= -0.1956820155D+00 alpha-beta T2 = 0.3839872785D+00 E2= -0.1080559859D+01 beta-beta T2 = 0.7271096589D-01 E2= -0.1956820155D+00 ANorm= 0.1236692852D+01 E2 = -0.1471923890D+01 EUMP2 = -0.45698295261649D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080844 0.000313458 0.002067345 2 6 -0.000702485 -0.000121882 -0.001407283 3 6 0.000312696 0.000888872 0.000153290 4 6 0.000857397 -0.003776323 0.000461019 5 6 -0.000152629 0.001351855 -0.000616336 6 6 -0.000012465 -0.000811201 -0.000744272 7 1 -0.000030037 -0.000091675 0.000359063 8 1 0.000237210 -0.000115305 0.000489525 9 1 0.001700013 0.000022781 0.000884441 10 1 -0.000220439 0.000471490 0.000059670 11 6 -0.002641768 -0.000021303 -0.002091498 12 7 0.002537635 -0.000111339 0.001664234 13 7 -0.002415424 0.003857755 -0.000293925 14 6 -0.000970444 -0.000653163 0.000377424 15 1 0.000116685 -0.000022671 -0.000054873 16 1 -0.000307747 -0.000366064 0.000279601 17 1 0.000466775 -0.000513227 0.000014435 18 6 0.001371476 -0.000274615 0.000750695 19 1 -0.000227221 0.000540334 0.000145175 20 1 0.000136932 0.000012423 0.000073967 21 1 -0.001137003 -0.000580197 -0.002571696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857755 RMS 0.001174011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003596602 RMS 0.000973026 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.75D+00 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00353 0.00995 0.01768 0.01912 Eigenvalues --- 0.02050 0.02058 0.02070 0.02073 0.02075 Eigenvalues --- 0.02164 0.02224 0.03754 0.06085 0.07165 Eigenvalues --- 0.07417 0.07791 0.12949 0.15578 0.15959 Eigenvalues --- 0.15993 0.16020 0.16066 0.16213 0.16350 Eigenvalues --- 0.16614 0.17434 0.19764 0.21870 0.22225 Eigenvalues --- 0.23011 0.23892 0.24996 0.25000 0.25075 Eigenvalues --- 0.32746 0.35312 0.36190 0.36445 0.36985 Eigenvalues --- 0.37193 0.37208 0.37225 0.37233 0.37261 Eigenvalues --- 0.37313 0.37803 0.38118 0.38351 0.41366 Eigenvalues --- 0.41991 0.44748 0.45226 0.46714 0.48830 Eigenvalues --- 0.59342 1.487481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28567029D-03. Quartic linear search produced a step of 0.41204. Iteration 1 RMS(Cart)= 0.09356984 RMS(Int)= 0.00671376 Iteration 2 RMS(Cart)= 0.00837845 RMS(Int)= 0.00028042 Iteration 3 RMS(Cart)= 0.00008412 RMS(Int)= 0.00027153 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64980 -0.00037 0.00054 0.00088 0.00140 2.65120 R2 2.64855 0.00030 -0.00016 0.00356 0.00339 2.65194 R3 2.70602 0.00032 -0.00035 -0.00016 -0.00051 2.70551 R4 2.62570 0.00023 -0.00037 0.00206 0.00167 2.62737 R5 2.05431 0.00020 -0.00003 0.00036 0.00033 2.05463 R6 2.67022 -0.00082 -0.00011 -0.01030 -0.01040 2.65982 R7 2.04627 0.00048 0.00015 0.00524 0.00540 2.05167 R8 2.66689 -0.00033 -0.00018 -0.00186 -0.00202 2.66487 R9 2.64583 -0.00325 -0.00136 -0.00998 -0.01134 2.63449 R10 2.62574 -0.00019 0.00045 0.00019 0.00066 2.62640 R11 2.04681 0.00104 0.00019 0.00729 0.00748 2.05429 R12 2.05445 0.00012 -0.00001 0.00009 0.00009 2.05454 R13 2.24031 -0.00304 0.00009 -0.00291 -0.00282 2.23749 R14 2.75535 0.00094 0.00084 0.00007 0.00091 2.75626 R15 2.76035 0.00024 0.00012 0.00076 0.00088 2.76123 R16 2.06081 0.00008 -0.00019 0.00210 0.00191 2.06273 R17 2.06204 0.00050 -0.00018 0.00068 0.00050 2.06254 R18 2.08169 -0.00061 -0.00012 -0.00107 -0.00119 2.08050 R19 2.06172 -0.00011 -0.00013 0.00204 0.00191 2.06363 R20 2.07817 -0.00004 -0.00022 0.00088 0.00066 2.07883 R21 2.05961 0.00193 0.00077 0.00802 0.00879 2.06840 A1 2.07218 0.00108 -0.00004 0.01190 0.01176 2.08393 A2 2.10352 -0.00031 -0.00017 -0.00468 -0.00496 2.09855 A3 2.10698 -0.00076 0.00019 -0.00638 -0.00630 2.10068 A4 2.10471 -0.00044 0.00023 -0.00345 -0.00324 2.10146 A5 2.08673 0.00054 -0.00028 0.00179 0.00150 2.08824 A6 2.09159 -0.00010 0.00002 0.00180 0.00182 2.09342 A7 2.11899 -0.00084 -0.00044 -0.01087 -0.01136 2.10764 A8 2.05473 0.00070 0.00055 0.01768 0.01817 2.07290 A9 2.10883 0.00014 -0.00009 -0.00619 -0.00633 2.10250 A10 2.04488 0.00157 0.00052 0.01896 0.01954 2.06442 A11 2.11885 0.00205 -0.00005 0.01396 0.01388 2.13274 A12 2.11677 -0.00360 -0.00063 -0.03220 -0.03289 2.08388 A13 2.12025 -0.00065 -0.00025 -0.00660 -0.00690 2.11334 A14 2.11327 -0.00132 -0.00074 -0.02894 -0.02985 2.08342 A15 2.04938 0.00197 0.00094 0.03627 0.03703 2.08641 A16 2.10448 -0.00071 -0.00013 -0.00960 -0.00970 2.09478 A17 2.09047 0.00026 0.00001 0.00039 0.00038 2.09085 A18 2.08774 0.00046 0.00009 0.00939 0.00946 2.09720 A19 2.03302 0.00057 0.00047 0.01529 0.01551 2.04853 A20 2.03087 -0.00266 -0.00221 -0.01215 -0.01512 2.01575 A21 1.98195 0.00279 0.00477 0.02621 0.03077 2.01272 A22 1.89440 -0.00027 0.00137 0.00238 0.00375 1.89815 A23 1.92284 0.00025 0.00053 0.00131 0.00184 1.92468 A24 1.97071 0.00044 -0.00082 -0.00079 -0.00161 1.96910 A25 1.87347 -0.00003 -0.00136 0.00211 0.00073 1.87420 A26 1.89988 -0.00013 0.00074 -0.00343 -0.00269 1.89718 A27 1.89994 -0.00029 -0.00048 -0.00146 -0.00195 1.89799 A28 1.88839 0.00093 0.00284 0.03639 0.03936 1.92775 A29 1.96748 0.00018 -0.00093 -0.02112 -0.02264 1.94484 A30 1.94180 -0.00218 -0.00213 -0.03201 -0.03479 1.90701 A31 1.90056 -0.00036 0.00001 -0.00547 -0.00533 1.89523 A32 1.86042 0.00131 0.00112 0.04320 0.04442 1.90485 A33 1.90169 0.00023 -0.00071 -0.01636 -0.01843 1.88326 A34 3.14252 -0.00011 -0.00005 -0.00044 -0.00049 3.14203 A35 3.14085 0.00007 0.00011 -0.00016 -0.00005 3.14080 D1 -0.02269 0.00007 -0.00102 0.01953 0.01864 -0.00405 D2 3.13758 -0.00002 0.00119 0.01102 0.01234 -3.13327 D3 -3.13019 -0.00007 -0.00031 -0.00862 -0.00895 -3.13914 D4 0.03007 -0.00017 0.00190 -0.01713 -0.01525 0.01482 D5 0.02254 -0.00006 0.00070 -0.01371 -0.01309 0.00945 D6 3.13031 0.00024 -0.00049 -0.00724 -0.00795 3.12236 D7 3.12997 0.00009 -0.00003 0.01453 0.01455 -3.13866 D8 -0.04544 0.00040 -0.00121 0.02100 0.01970 -0.02575 D9 0.03177 -0.00022 0.00221 -0.01491 -0.01264 0.01913 D10 3.13548 -0.00008 0.00273 0.00390 0.00669 -3.14101 D11 -3.12855 -0.00012 -0.00001 -0.00637 -0.00633 -3.13487 D12 -0.02483 0.00003 0.00052 0.01243 0.01301 -0.01183 D13 -0.03866 0.00027 -0.00295 0.00316 0.00014 -0.03853 D14 -3.10258 0.00003 -0.00054 -0.00583 -0.00671 -3.10929 D15 -3.14121 0.00011 -0.00350 -0.01674 -0.02005 3.12193 D16 0.07806 -0.00013 -0.00109 -0.02572 -0.02689 0.05117 D17 0.03854 -0.00025 0.00263 0.00290 0.00559 0.04414 D18 -3.12969 -0.00017 -0.00022 0.03679 0.03607 -3.09362 D19 3.10256 0.00026 0.00025 0.01406 0.01437 3.11693 D20 -0.06567 0.00034 -0.00260 0.04795 0.04485 -0.02082 D21 -0.32844 0.00103 -0.02199 0.14013 0.11792 -0.21052 D22 -2.74013 -0.00103 -0.02788 0.09112 0.06347 -2.67666 D23 2.89403 0.00054 -0.01953 0.12840 0.10865 3.00268 D24 0.48234 -0.00152 -0.02542 0.07939 0.05419 0.53653 D25 -0.03152 0.00019 -0.00156 0.00301 0.00145 -0.03007 D26 -3.13934 -0.00011 -0.00038 -0.00328 -0.00354 3.14031 D27 3.13578 0.00016 0.00121 -0.02875 -0.02810 3.10768 D28 0.02796 -0.00014 0.00239 -0.03504 -0.03309 -0.00513 D29 -3.12062 0.00002 0.00939 -0.05576 -0.04671 3.11586 D30 1.11586 0.00007 0.00993 -0.06044 -0.05085 1.06501 D31 -1.01250 -0.00005 0.01074 -0.05896 -0.04855 -1.06106 D32 -0.68896 -0.00018 0.01228 -0.02369 -0.01107 -0.70003 D33 -2.73567 -0.00013 0.01282 -0.02836 -0.01521 -2.75088 D34 1.41915 -0.00025 0.01363 -0.02688 -0.01292 1.40624 D35 3.02148 0.00074 -0.01822 0.18469 0.16635 -3.09535 D36 0.91868 0.00045 -0.01958 0.18007 0.16099 1.07967 D37 -1.22364 0.00165 -0.01635 0.24088 0.22385 -0.99978 D38 0.58890 -0.00044 -0.02228 0.14097 0.11877 0.70768 D39 -1.51390 -0.00072 -0.02364 0.13635 0.11341 -1.40049 D40 2.62697 0.00048 -0.02040 0.19717 0.17627 2.80325 Item Value Threshold Converged? Maximum Force 0.003597 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.469352 0.001800 NO RMS Displacement 0.097143 0.001200 NO Predicted change in Energy=-8.027239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051971 0.000126 -0.017868 2 6 0 -0.084612 -0.491462 1.295735 3 6 0 1.066956 -0.494340 2.074803 4 6 0 2.278333 0.015156 1.570746 5 6 0 2.304206 0.483993 0.241026 6 6 0 1.153735 0.494503 -0.538677 7 1 0 -1.014769 -0.882613 1.700647 8 1 0 1.011629 -0.881418 3.087644 9 1 0 3.240914 0.839419 -0.180875 10 1 0 1.190587 0.860394 -1.561813 11 6 0 -1.240596 0.004176 -0.815928 12 7 0 -2.223441 0.008155 -1.476168 13 7 0 3.459135 -0.007353 2.311524 14 6 0 3.354727 -0.329597 3.730195 15 1 0 4.356424 -0.333549 4.163858 16 1 0 2.938724 -1.330120 3.861187 17 1 0 2.732108 0.388087 4.286403 18 6 0 4.431727 1.030312 1.976323 19 1 0 5.339973 0.908183 2.570204 20 1 0 4.025595 2.036131 2.159459 21 1 0 4.685168 0.958078 0.913974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402952 0.000000 3 C 2.423997 1.390347 0.000000 4 C 2.820326 2.432243 1.407514 0.000000 5 C 2.419240 2.787539 2.418814 1.410189 0.000000 6 C 1.403345 2.422952 2.795643 2.438065 1.389831 7 H 2.158588 1.087265 2.150425 3.415755 3.874751 8 H 3.398907 2.136527 1.085697 2.170107 3.411501 9 H 3.402068 3.874370 3.404862 2.161977 1.087083 10 H 2.160503 3.408698 3.882726 3.422067 2.152220 11 C 1.431693 2.457860 3.732243 4.251964 3.730013 12 N 2.615720 3.536616 4.867095 5.435965 4.865672 13 N 4.213548 3.718109 2.452695 1.394113 2.421207 14 C 5.075656 4.216853 2.828668 2.437354 3.733607 15 H 6.085401 5.289033 3.900077 3.341300 4.502065 16 H 5.075517 4.052832 2.719045 2.737152 4.098680 17 H 5.140852 4.201383 2.905613 2.778449 4.069075 18 C 5.014142 4.814178 3.695395 2.414982 2.799298 19 H 6.049442 5.745381 4.524508 3.342163 3.849791 20 H 5.051001 4.901892 3.894098 2.735662 3.008770 21 H 4.922041 4.999771 4.067985 2.667078 2.519246 6 7 8 9 10 6 C 0.000000 7 H 3.407848 0.000000 8 H 3.881180 2.455616 0.000000 9 H 2.145531 4.961487 4.314419 0.000000 10 H 1.087217 4.306426 4.968237 2.472098 0.000000 11 C 2.459697 2.677786 4.592893 4.602700 2.683301 12 N 3.538467 3.513760 5.664398 5.676967 3.519834 13 N 3.700050 4.599464 2.712313 2.641344 4.571874 14 C 4.873066 4.849473 2.491483 4.083628 5.839942 15 H 5.749497 5.934525 3.556129 4.636477 6.650664 16 H 5.086672 4.527504 2.124476 4.597443 6.104363 17 H 5.077793 4.726511 2.451269 4.518756 6.066382 18 C 4.166239 5.779238 4.072692 2.471433 4.801278 19 H 5.230761 6.659266 4.712217 3.461100 5.856044 20 H 4.231327 5.842503 4.296233 2.743174 4.823639 21 H 3.846572 6.041215 4.647954 1.816218 4.283826 11 12 13 14 15 11 C 0.000000 12 N 1.184027 0.000000 13 N 5.645224 6.829241 0.000000 14 C 6.472683 7.637818 1.458550 0.000000 15 H 7.499263 8.673020 2.083908 1.091547 0.000000 16 H 6.412679 7.544951 2.102854 1.091450 1.759158 17 H 6.477928 7.609800 2.141282 1.100951 1.781622 18 C 6.405066 7.566754 1.461179 2.466850 2.578972 19 H 7.455670 8.624872 2.107765 2.611299 2.246999 20 H 6.380794 7.508723 2.125988 2.917867 3.121290 21 H 6.246373 7.371840 2.094841 3.370353 3.512566 16 17 18 19 20 16 H 0.000000 17 H 1.782059 0.000000 18 C 3.369482 2.938983 0.000000 19 H 3.527412 3.164933 1.092026 0.000000 20 H 3.925406 2.985473 1.100070 1.780048 0.000000 21 H 4.119706 3.938605 1.094548 1.781672 1.774392 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894917 0.003811 -0.006947 2 6 0 1.183512 1.212400 0.031674 3 6 0 -0.205156 1.214009 -0.036603 4 6 0 -0.923046 0.006375 -0.122331 5 6 0 -0.195857 -1.200241 -0.184831 6 6 0 1.191962 -1.206372 -0.110335 7 1 0 1.724420 2.152799 0.103885 8 1 0 -0.728752 2.164581 -0.005015 9 1 0 -0.730790 -2.139967 -0.296686 10 1 0 1.737458 -2.145584 -0.158880 11 6 0 3.324716 0.006126 0.066635 12 7 0 4.507155 0.007498 0.127916 13 7 0 -2.312606 -0.025697 -0.230243 14 6 0 -3.033312 1.218005 0.017059 15 1 0 -4.100256 1.040573 -0.129990 16 1 0 -2.727726 1.981382 -0.700670 17 1 0 -2.877160 1.606823 1.035160 18 6 0 -2.955572 -1.233225 0.283094 19 1 0 -4.033895 -1.191973 0.115647 20 1 0 -2.772559 -1.359025 1.360514 21 1 0 -2.545572 -2.107543 -0.232176 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4477354 0.5806400 0.5032585 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 547.2513806069 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.509524344 A.U. after 17 cycles Convg = 0.8522D-08 -V/T = 2.0024 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10441581D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7267220791D-01 E2= -0.1957259579D+00 alpha-beta T2 = 0.3837045147D+00 E2= -0.1080435279D+01 beta-beta T2 = 0.7267220791D-01 E2= -0.1957259579D+00 ANorm= 0.1236547181D+01 E2 = -0.1471887195D+01 EUMP2 = -0.45698141153842D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 2.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132336 -0.000330009 0.001451475 2 6 0.000048815 -0.000006519 -0.001524540 3 6 -0.001219089 -0.000718293 0.001252135 4 6 0.004299323 -0.001529972 -0.000639037 5 6 -0.002971484 0.001092075 -0.003200924 6 6 0.002016331 -0.001104089 0.001240733 7 1 -0.000046955 0.000124766 0.000073574 8 1 -0.001067003 0.000910056 -0.001222968 9 1 -0.006759017 -0.000057924 -0.002550677 10 1 0.000033651 0.000127793 0.000042376 11 6 -0.000880425 0.000319133 -0.000475160 12 7 0.000071820 -0.000069878 0.000008667 13 7 0.002786293 -0.001448675 0.003328284 14 6 0.000746770 0.002535060 -0.001549300 15 1 0.000330989 0.000604284 -0.000901884 16 1 -0.000340663 -0.000429343 -0.000670107 17 1 0.000207624 -0.000033431 0.000401656 18 6 -0.003283059 0.001655752 -0.001384699 19 1 -0.001027633 -0.003047334 -0.000555424 20 1 0.001074172 0.001192971 0.000083055 21 1 0.005847206 0.000213577 0.006792764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006792764 RMS 0.002011408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016831190 RMS 0.003741523 Search for a local minimum. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 Trust test=-1.92D+00 RLast= 4.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00164 0.00392 0.01004 0.01828 0.01937 Eigenvalues --- 0.02051 0.02064 0.02071 0.02072 0.02075 Eigenvalues --- 0.02178 0.02239 0.03750 0.07114 0.07335 Eigenvalues --- 0.07716 0.07852 0.15302 0.15880 0.15968 Eigenvalues --- 0.16011 0.16030 0.16095 0.16209 0.16404 Eigenvalues --- 0.16734 0.17480 0.22002 0.22385 0.22436 Eigenvalues --- 0.23419 0.24722 0.25000 0.25020 0.25186 Eigenvalues --- 0.34467 0.35304 0.36414 0.36759 0.37161 Eigenvalues --- 0.37204 0.37212 0.37230 0.37250 0.37271 Eigenvalues --- 0.37463 0.37818 0.38008 0.40738 0.41967 Eigenvalues --- 0.44274 0.45053 0.46517 0.47546 0.54755 Eigenvalues --- 0.61654 1.477961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.63557620D-04. Quartic linear search produced a step of -0.76163. Iteration 1 RMS(Cart)= 0.09869603 RMS(Int)= 0.00441639 Iteration 2 RMS(Cart)= 0.00519077 RMS(Int)= 0.00010092 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00009986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 -0.00308 -0.00106 0.00029 -0.00078 2.65042 R2 2.65194 -0.00130 -0.00258 -0.00089 -0.00348 2.64846 R3 2.70551 0.00093 0.00039 -0.00043 -0.00004 2.70547 R4 2.62737 0.00001 -0.00128 -0.00092 -0.00220 2.62517 R5 2.05463 0.00002 -0.00025 0.00008 -0.00017 2.05446 R6 2.65982 0.00360 0.00792 0.00157 0.00950 2.66931 R7 2.05167 -0.00141 -0.00411 0.00013 -0.00398 2.04768 R8 2.66487 0.00620 0.00154 0.00106 0.00260 2.66747 R9 2.63449 0.00830 0.00864 -0.00330 0.00534 2.63983 R10 2.62640 -0.00161 -0.00050 0.00041 -0.00009 2.62631 R11 2.05429 -0.00485 -0.00570 -0.00056 -0.00626 2.04803 R12 2.05454 0.00000 -0.00007 0.00007 0.00000 2.05454 R13 2.23749 -0.00006 0.00215 -0.00043 0.00172 2.23920 R14 2.75626 -0.00330 -0.00069 -0.00134 -0.00203 2.75423 R15 2.76123 0.00062 -0.00067 -0.00237 -0.00304 2.75819 R16 2.06273 -0.00006 -0.00146 -0.00002 -0.00148 2.06125 R17 2.06254 0.00044 -0.00038 0.00070 0.00032 2.06286 R18 2.08050 0.00006 0.00091 -0.00077 0.00014 2.08064 R19 2.06363 -0.00082 -0.00145 -0.00039 -0.00184 2.06179 R20 2.07883 0.00071 -0.00050 0.00018 -0.00032 2.07851 R21 2.06840 -0.00525 -0.00669 0.00068 -0.00602 2.06238 A1 2.08393 -0.00095 -0.00895 0.00008 -0.00887 2.07506 A2 2.09855 0.00054 0.00378 0.00035 0.00414 2.10269 A3 2.10068 0.00042 0.00480 -0.00044 0.00436 2.10504 A4 2.10146 0.00057 0.00247 -0.00043 0.00204 2.10350 A5 2.08824 -0.00027 -0.00114 0.00066 -0.00048 2.08776 A6 2.09342 -0.00030 -0.00139 -0.00023 -0.00162 2.09180 A7 2.10764 0.00331 0.00865 0.00095 0.00961 2.11724 A8 2.07290 -0.00270 -0.01384 0.00042 -0.01341 2.05949 A9 2.10250 -0.00062 0.00482 -0.00138 0.00346 2.10596 A10 2.06442 -0.00651 -0.01488 -0.00082 -0.01570 2.04872 A11 2.13274 -0.01031 -0.01057 -0.00592 -0.01650 2.11623 A12 2.08388 0.01683 0.02505 0.00743 0.03249 2.11637 A13 2.11334 0.00146 0.00526 -0.00064 0.00459 2.11793 A14 2.08342 0.00474 0.02273 0.00177 0.02447 2.10789 A15 2.08641 -0.00620 -0.02821 -0.00110 -0.02934 2.05707 A16 2.09478 0.00213 0.00739 0.00093 0.00832 2.10311 A17 2.09085 -0.00100 -0.00029 0.00000 -0.00029 2.09056 A18 2.09720 -0.00113 -0.00720 -0.00086 -0.00806 2.08914 A19 2.04853 -0.00561 -0.01181 0.00216 -0.00939 2.03914 A20 2.01575 0.01556 0.01152 0.01324 0.02529 2.04103 A21 2.01272 -0.01025 -0.02343 0.00625 -0.01700 1.99572 A22 1.89815 -0.00160 -0.00285 -0.00217 -0.00502 1.89313 A23 1.92468 -0.00088 -0.00140 0.00118 -0.00022 1.92446 A24 1.96910 0.00104 0.00123 -0.00109 0.00013 1.96923 A25 1.87420 0.00104 -0.00056 0.00099 0.00043 1.87464 A26 1.89718 0.00019 0.00205 0.00048 0.00253 1.89971 A27 1.89799 0.00024 0.00148 0.00071 0.00219 1.90018 A28 1.92775 -0.00667 -0.02998 -0.00093 -0.03095 1.89681 A29 1.94484 0.00304 0.01724 0.00206 0.01945 1.96429 A30 1.90701 0.00698 0.02650 -0.00241 0.02421 1.93122 A31 1.89523 0.00100 0.00406 -0.00072 0.00333 1.89856 A32 1.90485 -0.00367 -0.03383 0.00320 -0.03069 1.87416 A33 1.88326 -0.00072 0.01403 -0.00112 0.01317 1.89643 A34 3.14203 0.00000 0.00037 0.00001 0.00038 3.14241 A35 3.14080 0.00008 0.00003 -0.00008 -0.00004 3.14076 D1 -0.00405 0.00009 -0.01419 -0.00133 -0.01554 -0.01960 D2 -3.13327 -0.00021 -0.00940 -0.00195 -0.01135 3.13856 D3 -3.13914 0.00024 0.00682 0.00103 0.00783 -3.13131 D4 0.01482 -0.00006 0.01161 0.00040 0.01202 0.02685 D5 0.00945 -0.00009 0.00997 0.00263 0.01258 0.02203 D6 3.12236 0.00013 0.00605 0.00530 0.01137 3.13372 D7 -3.13866 -0.00024 -0.01109 0.00027 -0.01083 3.13370 D8 -0.02575 -0.00002 -0.01500 0.00294 -0.01204 -0.03779 D9 0.01913 -0.00013 0.00963 -0.00140 0.00825 0.02738 D10 -3.14101 -0.00046 -0.00510 -0.00192 -0.00700 3.13518 D11 -3.13487 0.00017 0.00482 -0.00077 0.00406 -3.13081 D12 -0.01183 -0.00017 -0.00991 -0.00129 -0.01119 -0.02302 D13 -0.03853 0.00041 -0.00010 0.00280 0.00265 -0.03587 D14 -3.10929 -0.00059 0.00511 -0.00881 -0.00353 -3.11282 D15 3.12193 0.00077 0.01527 0.00331 0.01849 3.14041 D16 0.05117 -0.00023 0.02048 -0.00830 0.01230 0.06347 D17 0.04414 -0.00046 -0.00426 -0.00154 -0.00579 0.03835 D18 -3.09362 -0.00039 -0.02747 -0.00870 -0.03620 -3.12982 D19 3.11693 -0.00059 -0.01095 0.00919 -0.00165 3.11529 D20 -0.02082 -0.00052 -0.03416 0.00204 -0.03206 -0.05288 D21 -0.21052 -0.00181 -0.08981 -0.02529 -0.11491 -0.32543 D22 -2.67666 0.00245 -0.04834 -0.05844 -0.10687 -2.78353 D23 3.00268 -0.00189 -0.08275 -0.03670 -0.11936 2.88332 D24 0.53653 0.00237 -0.04127 -0.06985 -0.11131 0.42522 D25 -0.03007 0.00017 -0.00110 -0.00120 -0.00227 -0.03234 D26 3.14031 -0.00005 0.00270 -0.00389 -0.00118 3.13913 D27 3.10768 0.00012 0.02140 0.00598 0.02740 3.13508 D28 -0.00513 -0.00009 0.02520 0.00328 0.02849 0.02336 D29 3.11586 -0.00278 0.03557 0.01184 0.04761 -3.11972 D30 1.06501 -0.00258 0.03873 0.01125 0.05018 1.11519 D31 -1.06106 -0.00298 0.03698 0.01025 0.04743 -1.01363 D32 -0.70003 0.00279 0.00843 0.04760 0.05583 -0.64420 D33 -2.75088 0.00299 0.01159 0.04701 0.05840 -2.69248 D34 1.40624 0.00259 0.00984 0.04600 0.05564 1.46188 D35 -3.09535 -0.00146 -0.12670 0.03460 -0.09209 3.09574 D36 1.07967 -0.00021 -0.12261 0.03477 -0.08792 0.99175 D37 -0.99978 -0.00570 -0.17049 0.03644 -0.13390 -1.13368 D38 0.70768 0.00116 -0.09046 0.00382 -0.08669 0.62099 D39 -1.40049 0.00240 -0.08638 0.00399 -0.08252 -1.48301 D40 2.80325 -0.00309 -0.13426 0.00566 -0.12850 2.67475 Item Value Threshold Converged? Maximum Force 0.016831 0.000450 NO RMS Force 0.003742 0.000300 NO Maximum Displacement 0.373480 0.001800 NO RMS Displacement 0.098795 0.001200 NO Predicted change in Energy=-3.071743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070398 -0.013060 -0.018934 2 6 0 -0.069569 -0.554350 1.274945 3 6 0 1.090492 -0.553807 2.039198 4 6 0 2.288403 0.016774 1.554730 5 6 0 2.272503 0.546579 0.246460 6 6 0 1.112112 0.549470 -0.518381 7 1 0 -0.981110 -0.991160 1.675245 8 1 0 1.043421 -0.976972 3.035631 9 1 0 3.164001 0.987501 -0.184096 10 1 0 1.129703 0.966542 -1.522266 11 6 0 -1.269582 -0.002782 -0.800946 12 7 0 -2.261732 0.006588 -1.448727 13 7 0 3.462971 -0.013506 2.310315 14 6 0 3.319861 -0.262861 3.739150 15 1 0 4.310147 -0.235327 4.195598 16 1 0 2.909244 -1.259827 3.909682 17 1 0 2.676822 0.477553 4.239695 18 6 0 4.493528 0.962479 1.970087 19 1 0 5.324604 0.850826 2.668112 20 1 0 4.126329 1.998097 2.019472 21 1 0 4.882805 0.777505 0.967430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402540 0.000000 3 C 2.424042 1.389182 0.000000 4 C 2.835710 2.442232 1.412538 0.000000 5 C 2.423390 2.784803 2.412863 1.411565 0.000000 6 C 1.401506 2.414707 2.785480 2.442379 1.389784 7 H 2.157850 1.087175 2.148319 3.423474 3.871959 8 H 3.391178 2.125411 1.083588 2.174990 3.407539 9 H 3.389652 3.868085 3.408534 2.175430 1.083771 10 H 2.158674 3.402316 3.872600 3.422360 2.147267 11 C 1.431674 2.460402 3.733630 4.267183 3.734331 12 N 2.616608 3.540991 4.870017 5.452026 4.870784 13 N 4.232033 3.720665 2.448283 1.396938 2.447530 14 C 5.067490 4.200656 2.818612 2.431830 3.735109 15 H 6.082833 5.273889 3.888145 3.335444 4.512101 16 H 5.085933 4.038919 2.702782 2.749719 4.133731 17 H 5.091546 4.170999 2.902126 2.751767 4.014245 18 C 5.073194 4.858585 3.726198 2.435046 2.841973 19 H 6.088724 5.745654 4.505134 3.339727 3.907976 20 H 5.080588 4.967380 3.965969 2.742188 2.947396 21 H 5.111960 5.137550 4.159654 2.766686 2.717867 6 7 8 9 10 6 C 0.000000 7 H 3.401046 0.000000 8 H 3.868559 2.439176 0.000000 9 H 2.124586 4.955219 4.326968 0.000000 10 H 1.087218 4.302582 4.955716 2.435058 0.000000 11 C 2.461156 2.681721 4.584578 4.584520 2.686347 12 N 3.541622 3.520610 5.656933 5.656859 3.525443 13 N 3.720887 4.594451 2.703437 2.704345 4.592746 14 C 4.864218 4.825814 2.487383 4.120626 5.830157 15 H 5.750212 5.909388 3.545005 4.689422 6.652344 16 H 5.109891 4.494413 2.079728 4.677008 6.134293 17 H 5.009269 4.702551 2.496680 4.479656 5.986057 18 C 4.218652 5.820249 4.098791 2.531555 4.848903 19 H 5.290524 6.643848 4.669522 3.580778 5.930417 20 H 4.198181 5.927907 4.403173 2.608274 4.752660 21 H 4.059281 6.165605 4.700693 2.079519 4.507782 11 12 13 14 15 11 C 0.000000 12 N 1.184934 0.000000 13 N 5.663666 6.848578 0.000000 14 C 6.460890 7.625015 1.457474 0.000000 15 H 7.493524 8.666402 2.078751 1.090765 0.000000 16 H 6.421274 7.553499 2.101881 1.091617 1.758942 17 H 6.419726 7.547799 2.140485 1.101025 1.782664 18 C 6.467131 7.631222 1.459571 2.451232 2.534022 19 H 7.499753 8.672576 2.083450 2.531090 2.131212 20 H 6.408910 7.536699 2.138032 2.952900 3.123699 21 H 6.448866 7.581328 2.108309 3.347774 3.431448 16 17 18 19 20 16 H 0.000000 17 H 1.783653 0.000000 18 C 3.348227 2.947319 0.000000 19 H 3.439522 3.101605 1.091051 0.000000 20 H 3.958315 3.056552 1.099900 1.781243 0.000000 21 H 4.086871 3.957783 1.091363 1.758659 1.780139 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906574 0.000572 -0.017446 2 6 0 -1.190939 -1.205648 -0.021936 3 6 0 0.196471 -1.202602 -0.091991 4 6 0 0.926999 0.005844 -0.127401 5 6 0 0.190290 1.209892 -0.133740 6 6 0 -1.197577 1.208737 -0.060775 7 1 0 -1.728876 -2.149716 0.014250 8 1 0 0.708200 -2.157729 -0.086627 9 1 0 0.694701 2.168389 -0.171312 10 1 0 -1.737996 2.152120 -0.065341 11 6 0 -3.335723 -0.003361 0.067446 12 7 0 -4.518543 -0.005632 0.138160 13 7 0 2.320003 0.007794 -0.232142 14 6 0 3.007473 -1.230098 0.113169 15 1 0 4.081149 -1.070643 0.005648 16 1 0 2.724489 -2.025442 -0.578912 17 1 0 2.798494 -1.562129 1.141926 18 6 0 3.013442 1.219838 0.192639 19 1 0 4.088408 1.058523 0.098732 20 1 0 2.785980 1.493025 1.233509 21 1 0 2.752062 2.059420 -0.453780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4680830 0.5765440 0.4998907 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4581930270 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.511605914 A.U. after 17 cycles Convg = 0.8960D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10699939D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7266712213D-01 E2= -0.1956555000D+00 alpha-beta T2 = 0.3837567185D+00 E2= -0.1080334074D+01 beta-beta T2 = 0.7266712213D-01 E2= -0.1956555000D+00 ANorm= 0.1236564177D+01 E2 = -0.1471645074D+01 EUMP2 = -0.45698325098883D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 3.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726132 0.000172258 0.001851172 2 6 -0.000389840 -0.000127020 -0.001353277 3 6 -0.000018234 0.000590683 0.000408534 4 6 0.001387901 -0.001953479 0.000600602 5 6 -0.000387686 0.001120737 -0.000580305 6 6 0.000669865 -0.000945132 -0.000386752 7 1 -0.000020524 -0.000044235 0.000225106 8 1 -0.000189012 0.000076581 -0.000086535 9 1 0.000178816 0.000173150 0.000337246 10 1 -0.000158810 0.000309799 0.000048288 11 6 -0.001976396 0.000053596 -0.001501681 12 7 0.001554357 -0.000097260 0.001017349 13 7 -0.000816590 0.001657745 -0.000034566 14 6 -0.000088382 -0.000071471 -0.000076013 15 1 0.000008012 -0.000000045 0.000011204 16 1 -0.000134040 -0.000191435 0.000278075 17 1 0.000298693 -0.000380460 0.000170160 18 6 -0.000740990 0.000100316 -0.000583350 19 1 -0.000297044 -0.000402593 -0.000084929 20 1 0.000232357 0.000347464 0.000021359 21 1 0.000161413 -0.000389200 -0.000281687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976396 RMS 0.000704655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001858404 RMS 0.000437232 Search for a local minimum. Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 Trust test= 9.71D-01 RLast= 1.90D-01 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00138 0.00356 0.00989 0.01678 0.01939 Eigenvalues --- 0.02048 0.02059 0.02072 0.02073 0.02096 Eigenvalues --- 0.02183 0.02220 0.03354 0.07123 0.07356 Eigenvalues --- 0.07782 0.07999 0.14980 0.15615 0.16003 Eigenvalues --- 0.16017 0.16057 0.16082 0.16229 0.16419 Eigenvalues --- 0.16856 0.17465 0.21985 0.22286 0.22524 Eigenvalues --- 0.23287 0.24777 0.25000 0.25006 0.25253 Eigenvalues --- 0.34425 0.34983 0.36457 0.36847 0.37107 Eigenvalues --- 0.37205 0.37211 0.37230 0.37249 0.37296 Eigenvalues --- 0.37500 0.37751 0.37913 0.40627 0.42157 Eigenvalues --- 0.44007 0.45012 0.46293 0.47778 0.52074 Eigenvalues --- 0.60980 1.453891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.14048005D-04. Quartic linear search produced a step of 0.35003. Iteration 1 RMS(Cart)= 0.08051856 RMS(Int)= 0.00189423 Iteration 2 RMS(Cart)= 0.00297948 RMS(Int)= 0.00014535 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00014534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65042 -0.00081 0.00022 0.00055 0.00076 2.65118 R2 2.64846 0.00012 -0.00003 -0.00128 -0.00131 2.64715 R3 2.70547 0.00062 -0.00019 0.00170 0.00151 2.70698 R4 2.62517 0.00023 -0.00018 -0.00171 -0.00189 2.62328 R5 2.05446 0.00012 0.00005 0.00009 0.00014 2.05461 R6 2.66931 0.00010 -0.00032 0.00216 0.00185 2.67116 R7 2.04768 -0.00010 0.00049 -0.00012 0.00037 2.04805 R8 2.66747 0.00038 0.00020 0.00099 0.00120 2.66867 R9 2.63983 -0.00149 -0.00210 -0.00814 -0.01024 2.62959 R10 2.62631 -0.00051 0.00020 0.00055 0.00075 2.62706 R11 2.04803 0.00008 0.00043 -0.00081 -0.00038 2.04764 R12 2.05454 0.00007 0.00003 0.00011 0.00014 2.05468 R13 2.23920 -0.00186 -0.00039 -0.00060 -0.00098 2.23822 R14 2.75423 0.00048 -0.00039 0.00046 0.00007 2.75430 R15 2.75819 -0.00047 -0.00076 -0.00616 -0.00691 2.75128 R16 2.06125 0.00001 0.00015 -0.00046 -0.00031 2.06093 R17 2.06286 0.00027 0.00029 0.00091 0.00120 2.06405 R18 2.08064 -0.00035 -0.00037 -0.00152 -0.00189 2.07875 R19 2.06179 -0.00024 0.00002 -0.00129 -0.00127 2.06052 R20 2.07851 0.00025 0.00012 0.00077 0.00089 2.07940 R21 2.06238 0.00038 0.00097 0.00168 0.00265 2.06503 A1 2.07506 0.00049 0.00101 0.00023 0.00124 2.07630 A2 2.10269 -0.00011 -0.00029 0.00002 -0.00027 2.10243 A3 2.10504 -0.00038 -0.00068 -0.00028 -0.00096 2.10408 A4 2.10350 -0.00013 -0.00042 -0.00008 -0.00050 2.10300 A5 2.08776 0.00026 0.00036 0.00034 0.00070 2.08846 A6 2.09180 -0.00013 0.00007 -0.00030 -0.00023 2.09157 A7 2.11724 -0.00021 -0.00061 0.00016 -0.00046 2.11679 A8 2.05949 -0.00007 0.00167 0.00055 0.00220 2.06168 A9 2.10596 0.00028 -0.00101 -0.00044 -0.00147 2.10448 A10 2.04872 0.00014 0.00134 0.00011 0.00144 2.05016 A11 2.11623 0.00114 -0.00092 -0.00496 -0.00591 2.11032 A12 2.11637 -0.00127 -0.00014 0.00523 0.00506 2.12144 A13 2.11793 -0.00013 -0.00081 -0.00123 -0.00205 2.11589 A14 2.10789 -0.00028 -0.00188 0.00112 -0.00078 2.10710 A15 2.05707 0.00041 0.00269 -0.00015 0.00252 2.05959 A16 2.10311 -0.00015 -0.00048 0.00106 0.00057 2.10368 A17 2.09056 0.00000 0.00003 -0.00034 -0.00033 2.09023 A18 2.08914 0.00016 0.00049 -0.00048 -0.00001 2.08912 A19 2.03914 0.00069 0.00214 0.00626 0.00756 2.04669 A20 2.04103 -0.00106 0.00356 0.00495 0.00768 2.04872 A21 1.99572 0.00069 0.00482 0.01644 0.02059 2.01631 A22 1.89313 -0.00015 -0.00045 0.00003 -0.00042 1.89271 A23 1.92446 0.00027 0.00057 0.00419 0.00475 1.92921 A24 1.96923 0.00049 -0.00052 -0.00129 -0.00181 1.96742 A25 1.87464 -0.00011 0.00041 -0.00184 -0.00143 1.87321 A26 1.89971 -0.00021 -0.00006 0.00047 0.00041 1.90013 A27 1.90018 -0.00032 0.00009 -0.00163 -0.00154 1.89864 A28 1.89681 -0.00071 0.00295 -0.00706 -0.00412 1.89269 A29 1.96429 0.00075 -0.00112 0.00834 0.00722 1.97150 A30 1.93122 -0.00036 -0.00370 -0.00439 -0.00811 1.92311 A31 1.89856 0.00009 -0.00070 0.00090 0.00021 1.89877 A32 1.87416 0.00014 0.00481 -0.00007 0.00472 1.87888 A33 1.89643 0.00008 -0.00184 0.00199 0.00013 1.89657 A34 3.14241 -0.00009 -0.00004 -0.00032 -0.00036 3.14205 A35 3.14076 0.00008 -0.00003 0.00047 0.00043 3.14119 D1 -0.01960 0.00007 0.00108 -0.00124 -0.00016 -0.01976 D2 3.13856 -0.00001 0.00034 0.00206 0.00242 3.14098 D3 -3.13131 -0.00003 -0.00039 -0.00017 -0.00056 -3.13187 D4 0.02685 -0.00011 -0.00113 0.00314 0.00202 0.02886 D5 0.02203 -0.00011 -0.00018 -0.00099 -0.00118 0.02085 D6 3.13372 0.00019 0.00120 0.00856 0.00976 -3.13970 D7 3.13370 -0.00001 0.00130 -0.00207 -0.00077 3.13293 D8 -0.03779 0.00029 0.00268 0.00749 0.01017 -0.02762 D9 0.02738 -0.00018 -0.00154 -0.00157 -0.00310 0.02429 D10 3.13518 -0.00003 -0.00011 0.00765 0.00757 -3.14043 D11 -3.13081 -0.00009 -0.00079 -0.00488 -0.00567 -3.13649 D12 -0.02302 0.00005 0.00063 0.00434 0.00500 -0.01802 D13 -0.03587 0.00031 0.00098 0.00637 0.00736 -0.02852 D14 -3.11282 0.00015 -0.00358 -0.00054 -0.00409 -3.11691 D15 3.14041 0.00017 -0.00055 -0.00311 -0.00365 3.13677 D16 0.06347 0.00001 -0.00511 -0.01002 -0.01509 0.04837 D17 0.03835 -0.00035 -0.00007 -0.00868 -0.00876 0.02959 D18 -3.12982 -0.00028 -0.00005 -0.02027 -0.02033 3.13304 D19 3.11529 -0.00009 0.00445 -0.00217 0.00234 3.11762 D20 -0.05288 -0.00002 0.00448 -0.01376 -0.00923 -0.06211 D21 -0.32543 0.00027 0.00105 -0.07980 -0.07884 -0.40427 D22 -2.78353 -0.00047 -0.01519 -0.12559 -0.14070 -2.92424 D23 2.88332 0.00004 -0.00375 -0.08677 -0.09060 2.79272 D24 0.42522 -0.00069 -0.02000 -0.13257 -0.15247 0.27275 D25 -0.03234 0.00027 -0.00029 0.00613 0.00585 -0.02649 D26 3.13913 -0.00003 -0.00165 -0.00342 -0.00508 3.13405 D27 3.13508 0.00021 -0.00024 0.01738 0.01716 -3.13095 D28 0.02336 -0.00009 -0.00161 0.00783 0.00623 0.02959 D29 -3.11972 -0.00006 0.00032 0.04030 0.04052 -3.07920 D30 1.11519 0.00001 -0.00023 0.04013 0.03979 1.15499 D31 -1.01363 -0.00011 -0.00039 0.04009 0.03960 -0.97403 D32 -0.64420 -0.00002 0.01567 0.08062 0.09639 -0.54782 D33 -2.69248 0.00006 0.01512 0.08045 0.09566 -2.59682 D34 1.46188 -0.00007 0.01496 0.08041 0.09547 1.55735 D35 3.09574 0.00058 0.02600 -0.00750 0.01861 3.11435 D36 0.99175 0.00047 0.02558 -0.00914 0.01656 1.00831 D37 -1.13368 0.00011 0.03149 -0.01438 0.01723 -1.11646 D38 0.62099 -0.00016 0.01123 -0.04839 -0.03729 0.58370 D39 -1.48301 -0.00027 0.01081 -0.05004 -0.03933 -1.52234 D40 2.67475 -0.00063 0.01672 -0.05528 -0.03867 2.63608 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.311299 0.001800 NO RMS Displacement 0.080843 0.001200 NO Predicted change in Energy=-1.359760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069759 -0.013383 -0.017595 2 6 0 -0.057313 -0.606686 1.253661 3 6 0 1.098166 -0.599697 2.022985 4 6 0 2.280499 0.025777 1.565930 5 6 0 2.252272 0.612728 0.281798 6 6 0 1.094783 0.606866 -0.488129 7 1 0 -0.955071 -1.090709 1.630313 8 1 0 1.065070 -1.070008 2.998844 9 1 0 3.126513 1.113001 -0.117636 10 1 0 1.099078 1.072295 -1.470758 11 6 0 -1.265769 -0.010549 -0.805963 12 7 0 -2.254469 -0.007737 -1.458112 13 7 0 3.442818 0.002986 2.330662 14 6 0 3.293760 -0.200492 3.766181 15 1 0 4.278811 -0.129606 4.228843 16 1 0 2.908332 -1.201264 3.973329 17 1 0 2.627222 0.539491 4.233317 18 6 0 4.524190 0.892604 1.932048 19 1 0 5.344763 0.777263 2.640770 20 1 0 4.222772 1.950611 1.907884 21 1 0 4.897885 0.612772 0.944027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402944 0.000000 3 C 2.423175 1.388179 0.000000 4 C 2.834218 2.441902 1.413517 0.000000 5 C 2.423526 2.786695 2.415299 1.412197 0.000000 6 C 1.400810 2.415339 2.785947 2.441873 1.390181 7 H 2.158705 1.087251 2.147339 3.423389 3.873918 8 H 3.391636 2.126047 1.083784 2.175145 3.409309 9 H 3.390413 3.869693 3.410247 2.175359 1.083567 10 H 2.157906 3.402744 3.873216 3.422342 2.147676 11 C 1.432470 2.461258 3.733394 4.266522 3.734743 12 N 2.616883 3.541178 4.869149 5.450861 4.870624 13 N 4.225255 3.712486 2.440346 1.391518 2.446841 14 C 5.066086 4.208021 2.831736 2.432900 3.726520 15 H 6.079128 5.280273 3.899140 3.332942 4.498564 16 H 5.119332 4.067575 2.728081 2.774054 4.165139 17 H 5.064546 4.171187 2.919131 2.738444 3.969944 18 C 5.072109 4.868085 3.738031 2.433019 2.821926 19 H 6.083508 5.746460 4.506802 3.333126 3.892983 20 H 5.098094 5.028608 4.034908 2.755783 2.883913 21 H 5.098458 5.112429 4.131840 2.753550 2.727235 6 7 8 9 10 6 C 0.000000 7 H 3.401684 0.000000 8 H 3.869337 2.440138 0.000000 9 H 2.126350 4.956913 4.327530 0.000000 10 H 1.087291 4.302877 4.956607 2.437845 0.000000 11 C 2.460573 2.683043 4.586046 4.585662 2.684586 12 N 3.540634 3.521311 5.657934 5.657552 3.523195 13 N 3.718000 4.585639 2.692855 2.706722 4.592095 14 C 4.856591 4.838076 2.512354 4.103324 5.819119 15 H 5.738488 5.921958 3.567265 4.665162 6.636318 16 H 5.144211 4.519715 2.089130 4.705254 6.170944 17 H 4.964369 4.718686 2.560220 4.416899 5.929214 18 C 4.207106 5.834970 4.117695 2.490638 4.831435 19 H 5.280282 6.648176 4.675082 3.555581 5.917562 20 H 4.163033 6.011383 4.503933 2.450735 4.684455 21 H 4.063827 6.134323 4.663099 2.124880 4.524741 11 12 13 14 15 11 C 0.000000 12 N 1.184413 0.000000 13 N 5.657684 6.842076 0.000000 14 C 6.459867 7.623203 1.457511 0.000000 15 H 7.490381 8.662566 2.078354 1.090599 0.000000 16 H 6.456202 7.588120 2.105766 1.092250 1.758394 17 H 6.391577 7.518160 2.138488 1.100028 1.781981 18 C 6.468076 7.632432 1.455912 2.464318 2.525944 19 H 7.496648 8.669797 2.076792 2.535581 2.116753 20 H 6.429245 7.557758 2.140167 2.990581 3.117258 21 H 6.437516 7.570433 2.100432 3.346516 3.424090 16 17 18 19 20 16 H 0.000000 17 H 1.782370 0.000000 18 C 3.340975 3.003168 0.000000 19 H 3.409763 3.158760 1.090381 0.000000 20 H 3.991007 3.153518 1.100370 1.781216 0.000000 21 H 4.052866 3.997588 1.092767 1.762298 1.781744 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905091 0.002147 -0.016877 2 6 0 -1.195531 -1.207129 -0.066143 3 6 0 0.191193 -1.208079 -0.129674 4 6 0 0.927345 -0.001448 -0.117297 5 6 0 0.197208 1.206560 -0.073523 6 6 0 -1.191457 1.207521 -0.008609 7 1 0 -1.737997 -2.149363 -0.072466 8 1 0 0.700251 -2.164127 -0.167353 9 1 0 0.708126 2.161917 -0.054216 10 1 0 -1.728205 2.152255 0.031157 11 6 0 -3.335462 0.002172 0.060655 12 7 0 -4.518126 0.002734 0.124997 13 7 0 2.315697 -0.010079 -0.210714 14 6 0 3.004490 -1.229726 0.192228 15 1 0 4.079251 -1.058004 0.122884 16 1 0 2.761508 -2.049409 -0.487545 17 1 0 2.758844 -1.536878 1.219543 18 6 0 3.014517 1.232271 0.085761 19 1 0 4.086617 1.054922 -0.004123 20 1 0 2.801819 1.613914 1.095673 21 1 0 2.743506 2.000448 -0.642660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4636200 0.5771697 0.4999147 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.5670493324 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512118843 A.U. after 14 cycles Convg = 0.6976D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10887736D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7260006779D-01 E2= -0.1956051084D+00 alpha-beta T2 = 0.3834259143D+00 E2= -0.1079996115D+01 beta-beta T2 = 0.7260006779D-01 E2= -0.1956051084D+00 ANorm= 0.1236376177D+01 E2 = -0.1471206331D+01 EUMP2 = -0.45698332517480D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007135 0.000131956 0.001151320 2 6 -0.000399412 -0.000257623 -0.001053427 3 6 0.000158636 0.000772671 0.000173038 4 6 -0.000375372 -0.001371103 -0.000142384 5 6 -0.000439190 0.000545247 0.000047146 6 6 0.000615724 -0.000583691 -0.000443130 7 1 -0.000039046 0.000043572 0.000145540 8 1 -0.000089652 0.000056754 0.000009012 9 1 0.000186375 -0.000069750 -0.000043288 10 1 -0.000117876 0.000181954 0.000031131 11 6 -0.000650833 -0.000007850 -0.000605240 12 7 0.000692172 -0.000068531 0.000454440 13 7 -0.000066381 0.000938463 0.000203048 14 6 0.000174707 -0.000375066 -0.000093480 15 1 -0.000055773 -0.000001400 0.000169777 16 1 -0.000141342 -0.000067288 0.000191563 17 1 0.000149981 -0.000119684 0.000102493 18 6 -0.000230716 0.000014298 -0.000411078 19 1 0.000334327 0.000002446 -0.000200570 20 1 0.000169386 0.000068210 0.000258156 21 1 0.000117148 0.000166414 0.000055932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371103 RMS 0.000401422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000828179 RMS 0.000239400 Search for a local minimum. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 Trust test= 5.46D-01 RLast= 3.13D-01 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00243 0.00403 0.01067 0.01440 0.01901 Eigenvalues --- 0.02049 0.02053 0.02072 0.02074 0.02097 Eigenvalues --- 0.02174 0.02222 0.03065 0.07126 0.07345 Eigenvalues --- 0.07771 0.08064 0.14490 0.15621 0.16006 Eigenvalues --- 0.16020 0.16084 0.16092 0.16266 0.16503 Eigenvalues --- 0.16795 0.17488 0.21851 0.22046 0.22858 Eigenvalues --- 0.23224 0.24676 0.24998 0.25000 0.25237 Eigenvalues --- 0.34211 0.35124 0.36442 0.36727 0.37094 Eigenvalues --- 0.37208 0.37211 0.37230 0.37252 0.37295 Eigenvalues --- 0.37464 0.37642 0.37931 0.40164 0.42189 Eigenvalues --- 0.43229 0.44993 0.45803 0.48067 0.49491 Eigenvalues --- 0.60443 1.445071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12265914D-04. Quartic linear search produced a step of -0.30027. Iteration 1 RMS(Cart)= 0.03451280 RMS(Int)= 0.00073300 Iteration 2 RMS(Cart)= 0.00080372 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65118 -0.00062 -0.00023 -0.00103 -0.00126 2.64992 R2 2.64715 0.00017 0.00039 0.00043 0.00083 2.64798 R3 2.70698 0.00005 -0.00045 0.00141 0.00096 2.70793 R4 2.62328 0.00037 0.00057 0.00057 0.00114 2.62442 R5 2.05461 0.00006 -0.00004 0.00010 0.00006 2.05467 R6 2.67116 -0.00010 -0.00056 -0.00046 -0.00102 2.67014 R7 2.04805 -0.00001 -0.00011 0.00035 0.00024 2.04829 R8 2.66867 0.00013 -0.00036 0.00061 0.00024 2.66891 R9 2.62959 0.00052 0.00308 -0.00180 0.00127 2.63086 R10 2.62706 -0.00028 -0.00023 -0.00060 -0.00083 2.62623 R11 2.04764 0.00013 0.00012 0.00034 0.00045 2.04810 R12 2.05468 0.00005 -0.00004 0.00006 0.00002 2.05470 R13 2.23822 -0.00083 0.00030 -0.00096 -0.00066 2.23756 R14 2.75430 0.00043 -0.00002 -0.00018 -0.00020 2.75410 R15 2.75128 0.00052 0.00208 -0.00224 -0.00017 2.75111 R16 2.06093 0.00002 0.00009 0.00027 0.00037 2.06130 R17 2.06405 0.00015 -0.00036 0.00069 0.00033 2.06438 R18 2.07875 -0.00013 0.00057 -0.00061 -0.00005 2.07870 R19 2.06052 0.00012 0.00038 0.00000 0.00038 2.06090 R20 2.07940 0.00001 -0.00027 0.00105 0.00078 2.08018 R21 2.06503 -0.00005 -0.00080 0.00028 -0.00052 2.06451 A1 2.07630 0.00024 -0.00037 0.00217 0.00179 2.07809 A2 2.10243 -0.00003 0.00008 -0.00039 -0.00033 2.10210 A3 2.10408 -0.00021 0.00029 -0.00154 -0.00127 2.10281 A4 2.10300 -0.00014 0.00015 -0.00105 -0.00091 2.10209 A5 2.08846 0.00017 -0.00021 0.00089 0.00067 2.08913 A6 2.09157 -0.00003 0.00007 0.00026 0.00032 2.09189 A7 2.11679 0.00003 0.00014 -0.00065 -0.00054 2.11625 A8 2.06168 -0.00008 -0.00066 0.00185 0.00119 2.06287 A9 2.10448 0.00006 0.00044 -0.00094 -0.00050 2.10398 A10 2.05016 -0.00007 -0.00043 0.00178 0.00133 2.05150 A11 2.11032 0.00077 0.00178 0.00130 0.00308 2.11340 A12 2.12144 -0.00070 -0.00152 -0.00262 -0.00413 2.11730 A13 2.11589 0.00005 0.00061 -0.00080 -0.00021 2.11568 A14 2.10710 -0.00010 0.00024 -0.00317 -0.00294 2.10416 A15 2.05959 0.00005 -0.00076 0.00423 0.00347 2.06305 A16 2.10368 -0.00011 -0.00017 -0.00093 -0.00111 2.10257 A17 2.09023 -0.00001 0.00010 -0.00050 -0.00041 2.08982 A18 2.08912 0.00012 0.00000 0.00163 0.00163 2.09075 A19 2.04669 0.00037 -0.00227 0.00499 0.00292 2.04961 A20 2.04872 -0.00030 -0.00231 0.00314 0.00103 2.04974 A21 2.01631 0.00009 -0.00618 0.00692 0.00089 2.01720 A22 1.89271 0.00019 0.00013 0.00103 0.00115 1.89386 A23 1.92921 0.00019 -0.00143 0.00236 0.00093 1.93014 A24 1.96742 0.00013 0.00054 0.00016 0.00071 1.96813 A25 1.87321 -0.00012 0.00043 0.00043 0.00086 1.87407 A26 1.90013 -0.00021 -0.00012 -0.00243 -0.00255 1.89758 A27 1.89864 -0.00019 0.00046 -0.00160 -0.00114 1.89750 A28 1.89269 0.00030 0.00124 -0.00035 0.00089 1.89358 A29 1.97150 0.00006 -0.00217 0.00333 0.00116 1.97266 A30 1.92311 0.00023 0.00243 -0.00285 -0.00041 1.92270 A31 1.89877 -0.00022 -0.00006 -0.00102 -0.00108 1.89769 A32 1.87888 -0.00032 -0.00142 0.00086 -0.00056 1.87832 A33 1.89657 -0.00007 -0.00004 -0.00005 -0.00009 1.89647 A34 3.14205 -0.00007 0.00011 -0.00032 -0.00022 3.14184 A35 3.14119 0.00006 -0.00013 0.00023 0.00010 3.14129 D1 -0.01976 0.00007 0.00005 0.00660 0.00666 -0.01310 D2 3.14098 -0.00001 -0.00073 0.00059 -0.00013 3.14085 D3 -3.13187 -0.00007 0.00017 -0.00267 -0.00251 -3.13438 D4 0.02886 -0.00015 -0.00061 -0.00868 -0.00929 0.01957 D5 0.02085 -0.00012 0.00035 -0.00724 -0.00689 0.01395 D6 -3.13970 0.00004 -0.00293 0.00501 0.00205 -3.13765 D7 3.13293 0.00003 0.00023 0.00206 0.00229 3.13522 D8 -0.02762 0.00019 -0.00305 0.01431 0.01124 -0.01638 D9 0.02429 -0.00011 0.00093 -0.01102 -0.01009 0.01420 D10 -3.14043 -0.00002 -0.00227 0.00165 -0.00063 -3.14106 D11 -3.13649 -0.00003 0.00170 -0.00499 -0.00329 -3.13977 D12 -0.01802 0.00006 -0.00150 0.00768 0.00617 -0.01185 D13 -0.02852 0.00019 -0.00221 0.01534 0.01313 -0.01539 D14 -3.11691 0.00018 0.00123 0.00565 0.00684 -3.11007 D15 3.13677 0.00010 0.00109 0.00232 0.00343 3.14019 D16 0.04837 0.00008 0.00453 -0.00737 -0.00286 0.04551 D17 0.02959 -0.00024 0.00263 -0.01598 -0.01335 0.01624 D18 3.13304 -0.00001 0.00610 -0.00784 -0.00176 3.13128 D19 3.11762 -0.00018 -0.00070 -0.00609 -0.00681 3.11081 D20 -0.06211 0.00006 0.00277 0.00204 0.00478 -0.05734 D21 -0.40427 0.00049 0.02367 0.02312 0.04682 -0.35745 D22 -2.92424 0.00022 0.04225 -0.00356 0.03866 -2.88558 D23 2.79272 0.00045 0.02721 0.01288 0.04012 2.83283 D24 0.27275 0.00018 0.04578 -0.01379 0.03196 0.30471 D25 -0.02649 0.00022 -0.00176 0.01234 0.01057 -0.01592 D26 3.13405 0.00005 0.00152 0.00012 0.00164 3.13569 D27 -3.13095 -0.00001 -0.00515 0.00457 -0.00062 -3.13157 D28 0.02959 -0.00018 -0.00187 -0.00765 -0.00955 0.02004 D29 -3.07920 -0.00007 -0.01217 -0.00793 -0.02007 -3.09927 D30 1.15499 -0.00014 -0.01195 -0.01040 -0.02233 1.13266 D31 -0.97403 -0.00012 -0.01189 -0.01017 -0.02204 -0.99607 D32 -0.54782 0.00006 -0.02894 0.01694 -0.01203 -0.55984 D33 -2.59682 -0.00001 -0.02872 0.01446 -0.01429 -2.61111 D34 1.55735 0.00001 -0.02867 0.01470 -0.01399 1.54335 D35 3.11435 0.00037 -0.00559 0.06296 0.05734 -3.11149 D36 1.00831 0.00041 -0.00497 0.06235 0.05735 1.06565 D37 -1.11646 0.00029 -0.00517 0.06217 0.05696 -1.05949 D38 0.58370 0.00001 0.01120 0.03739 0.04862 0.63232 D39 -1.52234 0.00004 0.01181 0.03678 0.04862 -1.47372 D40 2.63608 -0.00008 0.01161 0.03660 0.04824 2.68432 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.145712 0.001800 NO RMS Displacement 0.034561 0.001200 NO Predicted change in Energy=-8.093856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068742 -0.014493 -0.019066 2 6 0 -0.064905 -0.586487 1.261242 3 6 0 1.088274 -0.571845 2.034988 4 6 0 2.277800 0.029868 1.566509 5 6 0 2.256541 0.599338 0.274257 6 6 0 1.102521 0.585810 -0.499980 7 1 0 -0.968264 -1.054389 1.644905 8 1 0 1.050513 -1.024785 3.019000 9 1 0 3.138847 1.081909 -0.129842 10 1 0 1.110696 1.035905 -1.489711 11 6 0 -1.261028 -0.021769 -0.813941 12 7 0 -2.246116 -0.027490 -1.470884 13 7 0 3.442207 0.010027 2.329369 14 6 0 3.302884 -0.222177 3.761396 15 1 0 4.291322 -0.165360 4.219211 16 1 0 2.912255 -1.224437 3.951848 17 1 0 2.644912 0.511811 4.249598 18 6 0 4.514374 0.914938 1.940759 19 1 0 5.359887 0.757708 2.611399 20 1 0 4.220473 1.974840 1.984991 21 1 0 4.850101 0.687340 0.926351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402277 0.000000 3 C 2.422491 1.388783 0.000000 4 C 2.832362 2.441587 1.412977 0.000000 5 C 2.422760 2.787370 2.415924 1.412326 0.000000 6 C 1.401249 2.416416 2.786831 2.441460 1.389743 7 H 2.158546 1.087283 2.148106 3.423257 3.874642 8 H 3.391647 2.127434 1.083910 2.174456 3.409677 9 H 3.391607 3.870748 3.409727 2.173890 1.083806 10 H 2.158056 3.403225 3.874127 3.422677 2.148286 11 C 1.432977 2.460894 3.733389 4.265267 3.734064 12 N 2.617041 3.540434 4.868841 5.449299 4.869533 13 N 4.224040 3.714372 2.442588 1.392190 2.444704 14 C 5.069802 4.210166 2.829709 2.435540 3.732273 15 H 6.082427 5.282390 3.898151 3.336048 4.504194 16 H 5.110624 4.063228 2.725278 2.768693 4.157018 17 H 5.085510 4.180866 2.915808 2.750638 3.995226 18 C 5.070474 4.866808 3.735982 2.434271 2.823941 19 H 6.081583 5.749622 4.510725 3.334787 3.888197 20 H 5.135276 5.044668 4.037174 2.780651 2.945445 21 H 5.057806 5.088425 4.118976 2.731081 2.675729 6 7 8 9 10 6 C 0.000000 7 H 3.402783 0.000000 8 H 3.870393 2.442227 0.000000 9 H 2.128319 4.958009 4.326027 0.000000 10 H 1.087300 4.303164 4.957675 2.442286 0.000000 11 C 2.460506 2.682897 4.587014 4.587483 2.683359 12 N 3.540080 3.520734 5.658747 5.659240 3.521272 13 N 3.716298 4.588434 2.695669 2.699755 4.590614 14 C 4.863513 4.838886 2.503699 4.107223 5.827743 15 H 5.744864 5.922893 3.561175 4.668848 6.644638 16 H 5.135261 4.517669 2.091926 4.693695 6.161602 17 H 4.994290 4.721488 2.533301 4.443926 5.963905 18 C 4.207882 5.833103 4.113814 2.491454 4.834023 19 H 5.275925 6.653066 4.681253 3.542954 5.912032 20 H 4.222097 6.017879 4.485039 2.537668 4.756665 21 H 4.011120 6.115824 4.663414 2.049296 4.465647 11 12 13 14 15 11 C 0.000000 12 N 1.184064 0.000000 13 N 5.657015 6.841078 0.000000 14 C 6.465536 7.629290 1.457406 0.000000 15 H 7.495453 8.668004 2.079245 1.090794 0.000000 16 H 6.447902 7.579414 2.106464 1.092424 1.759248 17 H 6.417204 7.545656 2.138866 1.100003 1.780492 18 C 6.466920 7.630970 1.455824 2.464844 2.531430 19 H 7.495135 8.667921 2.077514 2.552239 2.139846 20 H 6.470496 7.600604 2.141210 2.970600 3.094708 21 H 6.393539 7.524229 2.099852 3.355381 3.447065 16 17 18 19 20 16 H 0.000000 17 H 1.781765 0.000000 18 C 3.344875 2.998022 0.000000 19 H 3.422952 3.180448 1.090583 0.000000 20 H 3.976850 3.122705 1.100785 1.781029 0.000000 21 H 4.069862 3.992198 1.092491 1.761880 1.781799 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904698 -0.000688 -0.012198 2 6 0 1.195081 1.208326 -0.045534 3 6 0 -0.192474 1.208411 -0.103910 4 6 0 -0.925830 0.000690 -0.114119 5 6 0 -0.194995 -1.207413 -0.082015 6 6 0 1.193477 -1.207981 -0.022582 7 1 0 1.736551 2.151154 -0.037152 8 1 0 -0.703928 2.163745 -0.128683 9 1 0 -0.708228 -2.161989 -0.078537 10 1 0 1.732549 -2.151784 0.006708 11 6 0 3.336006 -0.000781 0.056936 12 7 0 4.518683 -0.001146 0.114236 13 7 0 -2.314696 0.003789 -0.210216 14 6 0 -3.010268 1.231475 0.154474 15 1 0 -4.084006 1.059938 0.067905 16 1 0 -2.752189 2.038561 -0.535017 17 1 0 -2.786569 1.558712 1.180574 18 6 0 -3.012205 -1.232988 0.111165 19 1 0 -4.080793 -1.077125 -0.041142 20 1 0 -2.847449 -1.563232 1.148239 21 1 0 -2.694785 -2.030790 -0.564329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4654772 0.5770955 0.4996282 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.5252750893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512251376 A.U. after 17 cycles Convg = 0.8770D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10863188D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7258751372D-01 E2= -0.1955895241D+00 alpha-beta T2 = 0.3833712080D+00 E2= -0.1079934784D+01 beta-beta T2 = 0.7258751372D-01 E2= -0.1955895241D+00 ANorm= 0.1236343899D+01 E2 = -0.1471113833D+01 EUMP2 = -0.45698336520846D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414841 0.000025247 0.000355026 2 6 -0.000010767 -0.000191266 -0.000682364 3 6 0.000160753 0.000124091 0.000102305 4 6 0.000358037 -0.000509659 0.000417125 5 6 -0.000498311 0.000388061 -0.000142964 6 6 0.000478725 -0.000311059 -0.000061861 7 1 -0.000018215 0.000093899 0.000138239 8 1 -0.000282309 0.000178598 -0.000097479 9 1 -0.000691387 0.000069359 -0.000360622 10 1 -0.000007466 0.000101763 0.000020607 11 6 0.000103946 0.000025172 0.000012267 12 7 0.000127333 -0.000045956 0.000074447 13 7 -0.000520021 0.000086817 -0.000021537 14 6 0.000343962 0.000226178 -0.000268223 15 1 0.000090190 -0.000004997 -0.000135533 16 1 -0.000009941 -0.000033341 -0.000138993 17 1 0.000012996 0.000015701 0.000069219 18 6 -0.000059769 0.000072559 -0.000003667 19 1 0.000248382 -0.000121701 0.000012160 20 1 -0.000059759 -0.000161540 -0.000073612 21 1 0.000648462 -0.000027927 0.000785459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785459 RMS 0.000273231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001754558 RMS 0.000389897 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 Trust test= 4.95D-01 RLast= 1.62D-01 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00192 0.00506 0.01086 0.01255 0.01899 Eigenvalues --- 0.02034 0.02053 0.02071 0.02076 0.02097 Eigenvalues --- 0.02129 0.02245 0.02901 0.07056 0.07252 Eigenvalues --- 0.07506 0.07758 0.15402 0.15866 0.15981 Eigenvalues --- 0.16029 0.16066 0.16119 0.16267 0.16466 Eigenvalues --- 0.16819 0.16980 0.22038 0.22675 0.22907 Eigenvalues --- 0.23371 0.24888 0.24999 0.25000 0.25426 Eigenvalues --- 0.34445 0.35323 0.36445 0.36922 0.37182 Eigenvalues --- 0.37209 0.37223 0.37230 0.37262 0.37315 Eigenvalues --- 0.37440 0.37722 0.37879 0.40666 0.41968 Eigenvalues --- 0.44085 0.45092 0.46115 0.47139 0.52596 Eigenvalues --- 0.63439 1.424671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74800489D-05. Quartic linear search produced a step of -0.32397. Iteration 1 RMS(Cart)= 0.00888078 RMS(Int)= 0.00004189 Iteration 2 RMS(Cart)= 0.00004874 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64992 -0.00055 0.00041 -0.00055 -0.00014 2.64978 R2 2.64798 -0.00006 -0.00027 0.00016 -0.00011 2.64786 R3 2.70793 -0.00024 -0.00031 0.00006 -0.00025 2.70769 R4 2.62442 0.00014 -0.00037 0.00035 -0.00002 2.62440 R5 2.05467 0.00002 -0.00002 0.00000 -0.00002 2.05465 R6 2.67014 0.00022 0.00033 0.00027 0.00061 2.67074 R7 2.04829 -0.00015 -0.00008 -0.00026 -0.00034 2.04795 R8 2.66891 0.00076 -0.00008 0.00023 0.00015 2.66906 R9 2.63086 0.00070 -0.00041 0.00139 0.00098 2.63184 R10 2.62623 -0.00027 0.00027 -0.00039 -0.00012 2.62611 R11 2.04810 -0.00040 -0.00015 -0.00025 -0.00040 2.04770 R12 2.05470 0.00002 -0.00001 0.00002 0.00001 2.05471 R13 2.23756 -0.00015 0.00021 0.00012 0.00033 2.23789 R14 2.75410 -0.00054 0.00006 -0.00082 -0.00076 2.75334 R15 2.75111 0.00023 0.00005 -0.00042 -0.00036 2.75075 R16 2.06130 0.00002 -0.00012 0.00008 -0.00004 2.06126 R17 2.06438 0.00001 -0.00011 0.00013 0.00003 2.06441 R18 2.07870 0.00003 0.00002 0.00015 0.00017 2.07887 R19 2.06090 0.00022 -0.00012 0.00055 0.00043 2.06133 R20 2.08018 -0.00014 -0.00025 -0.00002 -0.00027 2.07991 R21 2.06451 -0.00052 0.00017 -0.00079 -0.00062 2.06389 A1 2.07809 -0.00011 -0.00058 -0.00035 -0.00093 2.07716 A2 2.10210 0.00009 0.00011 0.00039 0.00050 2.10261 A3 2.10281 0.00002 0.00041 0.00001 0.00042 2.10323 A4 2.10209 0.00011 0.00029 -0.00004 0.00025 2.10234 A5 2.08913 0.00003 -0.00022 0.00024 0.00002 2.08915 A6 2.09189 -0.00015 -0.00011 -0.00014 -0.00024 2.09165 A7 2.11625 0.00035 0.00017 0.00072 0.00090 2.11715 A8 2.06287 -0.00042 -0.00039 -0.00107 -0.00145 2.06142 A9 2.10398 0.00007 0.00016 0.00040 0.00056 2.10454 A10 2.05150 -0.00076 -0.00043 -0.00103 -0.00146 2.05004 A11 2.11340 -0.00067 -0.00100 0.00040 -0.00059 2.11281 A12 2.11730 0.00143 0.00134 0.00080 0.00214 2.11944 A13 2.11568 0.00023 0.00007 0.00051 0.00058 2.11626 A14 2.10416 0.00056 0.00095 0.00146 0.00243 2.10658 A15 2.06305 -0.00079 -0.00112 -0.00191 -0.00303 2.06002 A16 2.10257 0.00018 0.00036 0.00035 0.00071 2.10328 A17 2.08982 -0.00007 0.00013 -0.00019 -0.00006 2.08976 A18 2.09075 -0.00011 -0.00053 -0.00012 -0.00064 2.09011 A19 2.04961 -0.00035 -0.00095 0.00077 -0.00018 2.04944 A20 2.04974 0.00175 -0.00033 0.00286 0.00253 2.05228 A21 2.01720 -0.00137 -0.00029 -0.00156 -0.00185 2.01536 A22 1.89386 -0.00023 -0.00037 0.00003 -0.00034 1.89352 A23 1.93014 -0.00020 -0.00030 0.00000 -0.00030 1.92984 A24 1.96813 0.00018 -0.00023 0.00018 -0.00005 1.96807 A25 1.87407 0.00013 -0.00028 0.00056 0.00028 1.87434 A26 1.89758 0.00006 0.00083 -0.00063 0.00019 1.89777 A27 1.89750 0.00006 0.00037 -0.00011 0.00025 1.89776 A28 1.89358 -0.00015 -0.00029 -0.00047 -0.00076 1.89283 A29 1.97266 -0.00011 -0.00038 0.00091 0.00054 1.97320 A30 1.92270 0.00068 0.00013 0.00215 0.00228 1.92498 A31 1.89769 0.00009 0.00035 -0.00010 0.00025 1.89794 A32 1.87832 -0.00056 0.00018 -0.00411 -0.00393 1.87440 A33 1.89647 0.00000 0.00003 0.00130 0.00133 1.89780 A34 3.14184 -0.00003 0.00007 -0.00014 -0.00007 3.14176 A35 3.14129 0.00005 -0.00003 0.00017 0.00014 3.14143 D1 -0.01310 0.00002 -0.00216 0.00174 -0.00042 -0.01353 D2 3.14085 -0.00009 0.00004 -0.00335 -0.00332 3.13753 D3 -3.13438 0.00000 0.00081 -0.00087 -0.00005 -3.13443 D4 0.01957 -0.00012 0.00301 -0.00596 -0.00294 0.01663 D5 0.01395 -0.00004 0.00223 -0.00217 0.00007 0.01402 D6 -3.13765 0.00006 -0.00067 0.00281 0.00215 -3.13550 D7 3.13522 -0.00001 -0.00074 0.00044 -0.00030 3.13492 D8 -0.01638 0.00009 -0.00364 0.00542 0.00178 -0.01460 D9 0.01420 -0.00008 0.00327 -0.00555 -0.00228 0.01192 D10 -3.14106 -0.00010 0.00020 -0.00170 -0.00149 3.14063 D11 -3.13977 0.00003 0.00106 -0.00045 0.00062 -3.13916 D12 -0.01185 0.00002 -0.00200 0.00340 0.00140 -0.01045 D13 -0.01539 0.00016 -0.00425 0.00943 0.00518 -0.01021 D14 -3.11007 0.00007 -0.00222 0.00516 0.00295 -3.10712 D15 3.14019 0.00018 -0.00111 0.00551 0.00439 -3.13860 D16 0.04551 0.00009 0.00093 0.00123 0.00216 0.04767 D17 0.01624 -0.00018 0.00433 -0.00987 -0.00554 0.01070 D18 3.13128 -0.00012 0.00057 -0.00708 -0.00650 3.12478 D19 3.11081 -0.00014 0.00221 -0.00559 -0.00338 3.10742 D20 -0.05734 -0.00009 -0.00155 -0.00281 -0.00434 -0.06168 D21 -0.35745 -0.00023 -0.01517 0.00708 -0.00809 -0.36554 D22 -2.88558 0.00018 -0.01252 0.00424 -0.00829 -2.89386 D23 2.83283 -0.00026 -0.01300 0.00269 -0.01030 2.82253 D24 0.30471 0.00015 -0.01035 -0.00015 -0.01050 0.29420 D25 -0.01592 0.00011 -0.00343 0.00642 0.00300 -0.01291 D26 3.13569 0.00002 -0.00053 0.00144 0.00092 3.13661 D27 -3.13157 0.00004 0.00020 0.00365 0.00386 -3.12771 D28 0.02004 -0.00005 0.00309 -0.00133 0.00177 0.02182 D29 -3.09927 -0.00040 0.00650 -0.00506 0.00145 -3.09782 D30 1.13266 -0.00031 0.00723 -0.00575 0.00149 1.13415 D31 -0.99607 -0.00037 0.00714 -0.00572 0.00142 -0.99465 D32 -0.55984 0.00027 0.00390 -0.00075 0.00315 -0.55669 D33 -2.61111 0.00037 0.00463 -0.00144 0.00319 -2.60791 D34 1.54335 0.00031 0.00453 -0.00141 0.00312 1.54647 D35 -3.11149 -0.00014 -0.01858 0.00754 -0.01104 -3.12253 D36 1.06565 -0.00009 -0.01858 0.00740 -0.01117 1.05448 D37 -1.05949 -0.00052 -0.01845 0.00353 -0.01493 -1.07442 D38 0.63232 -0.00007 -0.01575 0.00398 -0.01177 0.62055 D39 -1.47372 -0.00002 -0.01575 0.00384 -0.01191 -1.48563 D40 2.68432 -0.00045 -0.01563 -0.00004 -0.01567 2.66865 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.035199 0.001800 NO RMS Displacement 0.008877 0.001200 NO Predicted change in Energy=-2.516279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070705 -0.015546 -0.019668 2 6 0 -0.064338 -0.590974 1.259009 3 6 0 1.088742 -0.573996 2.032832 4 6 0 2.277565 0.031086 1.565945 5 6 0 2.252252 0.607134 0.276600 6 6 0 1.098467 0.590871 -0.497817 7 1 0 -0.966514 -1.061143 1.642648 8 1 0 1.050815 -1.028878 3.015743 9 1 0 3.129631 1.098467 -0.127104 10 1 0 1.104973 1.045714 -1.485395 11 6 0 -1.262628 -0.025133 -0.814827 12 7 0 -2.247672 -0.032879 -1.472130 13 7 0 3.442356 0.009543 2.329123 14 6 0 3.302072 -0.217888 3.761413 15 1 0 4.290585 -0.161570 4.219079 16 1 0 2.909388 -1.218857 3.954496 17 1 0 2.645352 0.519027 4.247086 18 6 0 4.519595 0.908094 1.940501 19 1 0 5.358723 0.755476 2.620530 20 1 0 4.228109 1.968997 1.970951 21 1 0 4.867784 0.668714 0.933386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402203 0.000000 3 C 2.422590 1.388770 0.000000 4 C 2.833853 2.442474 1.413297 0.000000 5 C 2.423146 2.786966 2.415196 1.412403 0.000000 6 C 1.401189 2.415639 2.785891 2.441873 1.389678 7 H 2.158481 1.087272 2.147937 3.423872 3.874235 8 H 3.390925 2.126368 1.083730 2.174938 3.409236 9 H 3.390387 3.870007 3.409938 2.175254 1.083595 10 H 2.157973 3.402615 3.873195 3.422736 2.147842 11 C 1.432846 2.461071 3.733544 4.266638 3.734348 12 N 2.617085 3.540839 4.869212 5.450851 4.870010 13 N 4.225997 3.715194 2.442909 1.392710 2.446694 14 C 5.070813 4.211168 2.830837 2.435504 3.731850 15 H 6.083515 5.283158 3.898919 3.335938 4.504314 16 H 5.111056 4.062380 2.724590 2.768886 4.158484 17 H 5.086053 4.183674 2.919016 2.749885 3.990871 18 C 5.076045 4.870737 3.738431 2.436418 2.828425 19 H 6.086363 5.751196 4.510612 3.336228 3.894377 20 H 5.136223 5.048308 4.040578 2.779236 2.937602 21 H 5.075943 5.100850 4.127258 2.741520 2.697437 6 7 8 9 10 6 C 0.000000 7 H 3.402188 0.000000 8 H 3.869232 2.440502 0.000000 9 H 2.126196 4.957251 4.327188 0.000000 10 H 1.087307 4.302855 4.956522 2.438642 0.000000 11 C 2.460635 2.683315 4.586151 4.585562 2.683638 12 N 3.540480 3.521439 5.658007 5.657246 3.521899 13 N 3.717976 4.588655 2.696151 2.704922 4.592119 14 C 4.863230 4.839533 2.506369 4.108904 5.826914 15 H 5.744988 5.923202 3.563193 4.671703 6.644297 16 H 5.135916 4.515765 2.090847 4.698718 6.162516 17 H 4.991204 4.724999 2.540623 4.438898 5.959153 18 C 4.213092 5.836438 4.115877 2.498646 4.838941 19 H 5.282136 6.653193 4.679549 3.554713 5.919227 20 H 4.217666 6.022761 4.491553 2.523155 4.748974 21 H 4.032635 6.126540 4.667684 2.080986 4.489028 11 12 13 14 15 11 C 0.000000 12 N 1.184239 0.000000 13 N 5.658842 6.843080 0.000000 14 C 6.466499 7.630457 1.457004 0.000000 15 H 7.496465 8.669212 2.078631 1.090774 0.000000 16 H 6.448033 7.579584 2.105910 1.092438 1.759422 17 H 6.418051 7.546902 2.138544 1.100093 1.780670 18 C 6.472777 7.637238 1.455632 2.462909 2.527557 19 H 7.500221 8.673443 2.076968 2.545361 2.130082 20 H 6.471886 7.602504 2.141298 2.974184 3.097951 21 H 6.412458 7.543769 2.101055 3.351903 3.437777 16 17 18 19 20 16 H 0.000000 17 H 1.782012 0.000000 18 C 3.342583 2.997414 0.000000 19 H 3.417118 3.172376 1.090810 0.000000 20 H 3.979434 3.128630 1.100640 1.781256 0.000000 21 H 4.065137 3.992770 1.092163 1.759263 1.782263 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906096 -0.000997 -0.012058 2 6 0 1.196188 1.207676 -0.048300 3 6 0 -0.191431 1.207603 -0.104847 4 6 0 -0.925956 0.000204 -0.113072 5 6 0 -0.194464 -1.207399 -0.074360 6 6 0 1.194038 -1.207761 -0.017186 7 1 0 1.737337 2.150683 -0.040902 8 1 0 -0.701486 2.163456 -0.130491 9 1 0 -0.704843 -2.163203 -0.062919 10 1 0 1.732482 -2.151787 0.016411 11 6 0 3.337366 -0.001262 0.055118 12 7 0 4.520298 -0.001681 0.110733 13 7 0 -2.315214 0.005068 -0.210938 14 6 0 -3.009768 1.231026 0.159846 15 1 0 -4.083536 1.060298 0.072317 16 1 0 -2.750987 2.041202 -0.525768 17 1 0 -2.785809 1.552896 1.187682 18 6 0 -3.017317 -1.231180 0.101487 19 1 0 -4.086160 -1.066747 -0.041352 20 1 0 -2.847086 -1.574659 1.133209 21 1 0 -2.714016 -2.023313 -0.586518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4694500 0.5765158 0.4992464 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4309346866 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512298164 A.U. after 11 cycles Convg = 0.8697D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10839466D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7258868407D-01 E2= -0.1955827374D+00 alpha-beta T2 = 0.3833881380D+00 E2= -0.1079930948D+01 beta-beta T2 = 0.7258868407D-01 E2= -0.1955827374D+00 ANorm= 0.1236351692D+01 E2 = -0.1471096422D+01 EUMP2 = -0.45698339458635D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207399 0.000052717 0.000404693 2 6 -0.000064777 -0.000089046 -0.000585072 3 6 0.000257104 0.000140859 0.000067997 4 6 0.000353346 -0.000442729 0.000545401 5 6 -0.000255242 0.000350110 -0.000057954 6 6 0.000244536 -0.000256084 -0.000180834 7 1 -0.000004375 0.000031377 0.000128059 8 1 -0.000140422 0.000075564 0.000027363 9 1 -0.000042167 -0.000054288 -0.000125520 10 1 -0.000022461 0.000109368 0.000021362 11 6 -0.000224135 -0.000001692 -0.000217967 12 7 0.000412642 -0.000036216 0.000267349 13 7 -0.000780705 0.000244399 -0.000369036 14 6 0.000088162 0.000000749 0.000014625 15 1 0.000005253 -0.000070339 -0.000052737 16 1 -0.000009826 -0.000009629 -0.000018971 17 1 0.000042756 -0.000055671 0.000070096 18 6 0.000231675 0.000083550 0.000013327 19 1 0.000025543 0.000043256 0.000040966 20 1 -0.000030230 -0.000117855 -0.000056244 21 1 0.000120724 0.000001603 0.000063096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780705 RMS 0.000217232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491387 RMS 0.000115996 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 Trust test= 1.17D+00 RLast= 4.09D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00260 0.00491 0.01028 0.01111 0.01900 Eigenvalues --- 0.01933 0.02052 0.02065 0.02071 0.02094 Eigenvalues --- 0.02099 0.02245 0.02799 0.07080 0.07310 Eigenvalues --- 0.07641 0.07845 0.15117 0.15719 0.15965 Eigenvalues --- 0.16033 0.16045 0.16103 0.16300 0.16329 Eigenvalues --- 0.16740 0.17518 0.22064 0.22454 0.22946 Eigenvalues --- 0.23339 0.24172 0.24970 0.25000 0.25016 Eigenvalues --- 0.34585 0.35416 0.36483 0.36942 0.37150 Eigenvalues --- 0.37208 0.37215 0.37230 0.37258 0.37320 Eigenvalues --- 0.37459 0.37829 0.37956 0.40714 0.42101 Eigenvalues --- 0.44289 0.45101 0.45893 0.47154 0.56876 Eigenvalues --- 0.61939 1.412031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03879502D-05. Quartic linear search produced a step of 0.19764. Iteration 1 RMS(Cart)= 0.00645234 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64978 -0.00033 -0.00003 -0.00017 -0.00020 2.64958 R2 2.64786 0.00004 -0.00002 0.00019 0.00017 2.64803 R3 2.70769 -0.00018 -0.00005 0.00017 0.00012 2.70781 R4 2.62440 0.00012 0.00000 0.00018 0.00017 2.62457 R5 2.05465 0.00004 0.00000 0.00002 0.00002 2.05466 R6 2.67074 -0.00010 0.00012 -0.00032 -0.00020 2.67054 R7 2.04795 0.00000 -0.00007 0.00002 -0.00004 2.04791 R8 2.66906 0.00030 0.00003 -0.00003 -0.00001 2.66905 R9 2.63184 -0.00042 0.00019 -0.00027 -0.00008 2.63177 R10 2.62611 -0.00014 -0.00002 -0.00012 -0.00015 2.62597 R11 2.04770 -0.00001 -0.00008 0.00010 0.00002 2.04771 R12 2.05471 0.00003 0.00000 0.00002 0.00002 2.05473 R13 2.23789 -0.00049 0.00007 0.00002 0.00009 2.23798 R14 2.75334 0.00002 -0.00015 -0.00016 -0.00031 2.75303 R15 2.75075 0.00025 -0.00007 -0.00007 -0.00014 2.75061 R16 2.06126 -0.00002 -0.00001 0.00001 0.00000 2.06127 R17 2.06441 0.00001 0.00001 0.00005 0.00005 2.06446 R18 2.07887 -0.00003 0.00003 0.00010 0.00013 2.07900 R19 2.06133 0.00004 0.00008 0.00019 0.00028 2.06161 R20 2.07991 -0.00011 -0.00005 -0.00014 -0.00020 2.07971 R21 2.06389 -0.00002 -0.00012 0.00009 -0.00003 2.06386 A1 2.07716 0.00006 -0.00018 0.00013 -0.00005 2.07710 A2 2.10261 0.00001 0.00010 0.00006 0.00016 2.10277 A3 2.10323 -0.00006 0.00008 -0.00013 -0.00005 2.10318 A4 2.10234 0.00004 0.00005 0.00002 0.00007 2.10241 A5 2.08915 0.00008 0.00000 0.00024 0.00024 2.08940 A6 2.09165 -0.00012 -0.00005 -0.00023 -0.00028 2.09137 A7 2.11715 0.00002 0.00018 -0.00017 0.00000 2.11716 A8 2.06142 -0.00013 -0.00029 -0.00027 -0.00056 2.06086 A9 2.10454 0.00010 0.00011 0.00047 0.00058 2.10512 A10 2.05004 -0.00012 -0.00029 0.00025 -0.00004 2.05000 A11 2.11281 0.00002 -0.00012 0.00068 0.00056 2.11337 A12 2.11944 0.00011 0.00042 -0.00081 -0.00038 2.11906 A13 2.11626 0.00004 0.00012 0.00002 0.00013 2.11640 A14 2.10658 0.00010 0.00048 -0.00002 0.00046 2.10705 A15 2.06002 -0.00013 -0.00060 0.00007 -0.00053 2.05949 A16 2.10328 -0.00004 0.00014 -0.00018 -0.00004 2.10324 A17 2.08976 0.00003 -0.00001 0.00004 0.00002 2.08979 A18 2.09011 0.00001 -0.00013 0.00017 0.00004 2.09015 A19 2.04944 0.00003 -0.00003 0.00041 0.00037 2.04981 A20 2.05228 0.00026 0.00050 -0.00032 0.00018 2.05246 A21 2.01536 -0.00023 -0.00036 0.00044 0.00007 2.01543 A22 1.89352 -0.00008 -0.00007 -0.00018 -0.00025 1.89327 A23 1.92984 -0.00006 -0.00006 -0.00045 -0.00051 1.92933 A24 1.96807 0.00017 -0.00001 0.00079 0.00078 1.96885 A25 1.87434 0.00000 0.00005 0.00017 0.00022 1.87456 A26 1.89777 0.00000 0.00004 -0.00027 -0.00023 1.89754 A27 1.89776 -0.00003 0.00005 -0.00007 -0.00002 1.89773 A28 1.89283 0.00002 -0.00015 -0.00020 -0.00034 1.89248 A29 1.97320 -0.00009 0.00011 0.00011 0.00022 1.97342 A30 1.92498 0.00014 0.00045 0.00032 0.00077 1.92574 A31 1.89794 0.00001 0.00005 0.00004 0.00009 1.89803 A32 1.87440 -0.00007 -0.00078 -0.00057 -0.00135 1.87305 A33 1.89780 -0.00001 0.00026 0.00026 0.00052 1.89832 A34 3.14176 -0.00003 -0.00001 -0.00014 -0.00016 3.14160 A35 3.14143 0.00004 0.00003 0.00023 0.00026 3.14169 D1 -0.01353 0.00003 -0.00008 0.00218 0.00210 -0.01143 D2 3.13753 -0.00003 -0.00066 -0.00227 -0.00293 3.13461 D3 -3.13443 -0.00003 -0.00001 -0.00107 -0.00108 -3.13552 D4 0.01663 -0.00009 -0.00058 -0.00552 -0.00611 0.01052 D5 0.01402 -0.00005 0.00001 -0.00195 -0.00193 0.01209 D6 -3.13550 0.00002 0.00043 0.00134 0.00177 -3.13373 D7 3.13492 0.00002 -0.00006 0.00131 0.00125 3.13617 D8 -0.01460 0.00009 0.00035 0.00460 0.00495 -0.00965 D9 0.01192 -0.00005 -0.00045 -0.00431 -0.00476 0.00716 D10 3.14063 -0.00005 -0.00030 -0.00171 -0.00201 3.13862 D11 -3.13916 0.00001 0.00012 0.00015 0.00027 -3.13889 D12 -0.01045 0.00001 0.00028 0.00275 0.00302 -0.00743 D13 -0.01021 0.00008 0.00102 0.00594 0.00697 -0.00324 D14 -3.10712 0.00007 0.00058 0.00277 0.00336 -3.10376 D15 -3.13860 0.00008 0.00087 0.00329 0.00416 -3.13445 D16 0.04767 0.00008 0.00043 0.00012 0.00054 0.04822 D17 0.01070 -0.00009 -0.00110 -0.00570 -0.00680 0.00390 D18 3.12478 0.00001 -0.00129 -0.00236 -0.00365 3.12113 D19 3.10742 -0.00009 -0.00067 -0.00248 -0.00315 3.10428 D20 -0.06168 0.00001 -0.00086 0.00086 0.00000 -0.06168 D21 -0.36554 0.00007 -0.00160 0.01205 0.01045 -0.35509 D22 -2.89386 0.00005 -0.00164 0.01103 0.00939 -2.88447 D23 2.82253 0.00007 -0.00204 0.00872 0.00668 2.82921 D24 0.29420 0.00005 -0.00208 0.00770 0.00562 0.29983 D25 -0.01291 0.00008 0.00059 0.00383 0.00443 -0.00849 D26 3.13661 0.00001 0.00018 0.00055 0.00073 3.13733 D27 -3.12771 -0.00003 0.00076 0.00058 0.00135 -3.12636 D28 0.02182 -0.00010 0.00035 -0.00270 -0.00235 0.01946 D29 -3.09782 -0.00017 0.00029 -0.00765 -0.00736 -3.10518 D30 1.13415 -0.00009 0.00029 -0.00748 -0.00719 1.12696 D31 -0.99465 -0.00012 0.00028 -0.00762 -0.00734 -1.00198 D32 -0.55669 0.00002 0.00062 -0.00691 -0.00629 -0.56299 D33 -2.60791 0.00010 0.00063 -0.00675 -0.00612 -2.61403 D34 1.54647 0.00007 0.00062 -0.00688 -0.00626 1.54021 D35 -3.12253 -0.00003 -0.00218 -0.00441 -0.00659 -3.12912 D36 1.05448 0.00000 -0.00221 -0.00439 -0.00660 1.04788 D37 -1.07442 -0.00002 -0.00295 -0.00504 -0.00799 -1.08241 D38 0.62055 -0.00013 -0.00233 -0.00541 -0.00773 0.61281 D39 -1.48563 -0.00011 -0.00235 -0.00539 -0.00774 -1.49338 D40 2.66865 -0.00013 -0.00310 -0.00603 -0.00913 2.65952 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.024846 0.001800 NO RMS Displacement 0.006454 0.001200 NO Predicted change in Energy=-5.990938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071087 -0.015273 -0.019631 2 6 0 -0.065586 -0.586911 1.260635 3 6 0 1.086829 -0.567174 2.035546 4 6 0 2.277371 0.032012 1.565772 5 6 0 2.252083 0.606877 0.275902 6 6 0 1.099083 0.588066 -0.499487 7 1 0 -0.969118 -1.052291 1.646937 8 1 0 1.047057 -1.017661 3.020381 9 1 0 3.129590 1.096902 -0.129134 10 1 0 1.105878 1.041479 -1.487731 11 6 0 -1.261876 -0.028809 -0.816541 12 7 0 -2.246030 -0.040041 -1.475212 13 7 0 3.442750 0.010063 2.327966 14 6 0 3.304691 -0.224201 3.759205 15 1 0 4.294595 -0.174718 4.214653 16 1 0 2.908030 -1.224562 3.947410 17 1 0 2.652494 0.512773 4.251000 18 6 0 4.517940 0.912112 1.942057 19 1 0 5.355189 0.763085 2.625423 20 1 0 4.222675 1.971925 1.970211 21 1 0 4.871997 0.672609 0.937038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402099 0.000000 3 C 2.422626 1.388862 0.000000 4 C 2.833901 2.442463 1.413189 0.000000 5 C 2.423124 2.786830 2.415070 1.412400 0.000000 6 C 1.401277 2.415586 2.785879 2.441895 1.389601 7 H 2.158544 1.087280 2.147853 3.423740 3.874108 8 H 3.390678 2.126082 1.083706 2.175173 3.409308 9 H 3.390171 3.869863 3.409966 2.175540 1.083604 10 H 2.158076 3.402573 3.873192 3.422762 2.147805 11 C 1.432909 2.461148 3.733719 4.266777 3.734360 12 N 2.617195 3.540941 4.869419 5.451049 4.870106 13 N 4.225980 3.715373 2.443170 1.392670 2.446394 14 C 5.071403 4.211078 2.829760 2.435607 3.732569 15 H 6.083894 5.282737 3.897729 3.335941 4.505165 16 H 5.106363 4.058048 2.721059 2.765667 4.155047 17 H 5.092643 4.188024 2.919902 2.753598 3.996322 18 C 5.076163 4.870331 3.737586 2.436455 2.829019 19 H 6.086594 5.750647 4.509594 3.336209 3.895371 20 H 5.132720 5.043840 4.035446 2.776876 2.935519 21 H 5.081582 5.105960 4.131740 2.745496 2.702844 6 7 8 9 10 6 C 0.000000 7 H 3.402258 0.000000 8 H 3.869177 2.439776 0.000000 9 H 2.125802 4.957103 4.327559 0.000000 10 H 1.087317 4.302979 4.956470 2.438087 0.000000 11 C 2.460729 2.683645 4.585954 4.585274 2.683705 12 N 3.540670 3.521785 5.657784 5.657019 3.522092 13 N 3.717708 4.588789 2.697222 2.704927 4.591768 14 C 4.864251 4.838683 2.504467 4.110371 5.828127 15 H 5.745977 5.921991 3.561369 4.673622 6.645618 16 H 5.131550 4.511556 2.089358 4.696435 6.158203 17 H 4.998588 4.727224 2.536549 4.444593 5.966958 18 C 4.213636 5.835562 4.115074 2.500299 4.839665 19 H 5.283004 6.652059 4.678360 3.557009 5.920489 20 H 4.215602 6.017068 4.486093 2.523440 4.747370 21 H 4.038023 6.131709 4.671991 2.086319 4.494355 11 12 13 14 15 11 C 0.000000 12 N 1.184286 0.000000 13 N 5.658882 6.843164 0.000000 14 C 6.467547 7.631746 1.456841 0.000000 15 H 7.497238 8.670207 2.078310 1.090776 0.000000 16 H 6.443073 7.574448 2.105428 1.092467 1.759589 17 H 6.426164 7.555836 2.138991 1.100161 1.780579 18 C 6.473135 7.637776 1.455558 2.462764 2.528987 19 H 7.500651 8.674028 2.076763 2.542584 2.128376 20 H 6.469098 7.600204 2.141301 2.977610 3.106569 21 H 6.418055 7.549379 2.101521 3.350424 3.434256 16 17 18 19 20 16 H 0.000000 17 H 1.782077 0.000000 18 C 3.343445 2.995093 0.000000 19 H 3.418622 3.163814 1.090956 0.000000 20 H 3.981851 3.129951 1.100535 1.781344 0.000000 21 H 4.064328 3.991753 1.092146 1.758496 1.782495 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906204 -0.000795 -0.010241 2 6 0 1.195940 1.207642 -0.043231 3 6 0 -0.191861 1.207356 -0.097494 4 6 0 -0.925858 -0.000175 -0.112332 5 6 0 -0.194059 -1.207598 -0.073924 6 6 0 1.194450 -1.207820 -0.018843 7 1 0 1.736444 2.150970 -0.030370 8 1 0 -0.701701 2.163407 -0.118710 9 1 0 -0.703730 -2.163806 -0.064001 10 1 0 1.733084 -2.151780 0.013880 11 6 0 3.337706 -0.000987 0.053242 12 7 0 4.520831 -0.001159 0.105653 13 7 0 -2.314962 0.003843 -0.211843 14 6 0 -3.010591 1.231388 0.150951 15 1 0 -4.083851 1.061594 0.055683 16 1 0 -2.745419 2.039317 -0.534920 17 1 0 -2.794390 1.555986 1.179663 18 6 0 -3.017288 -1.230947 0.105463 19 1 0 -4.086602 -1.064929 -0.033066 20 1 0 -2.843151 -1.573292 1.136799 21 1 0 -2.719622 -2.024643 -0.583176 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4709813 0.5764511 0.4991579 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4261489609 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512322671 A.U. after 11 cycles Convg = 0.5784D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10805405D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7258691124D-01 E2= -0.1955804236D+00 alpha-beta T2 = 0.3833802091D+00 E2= -0.1079920230D+01 beta-beta T2 = 0.7258691124D-01 E2= -0.1955804236D+00 ANorm= 0.1236347051D+01 E2 = -0.1471081077D+01 EUMP2 = -0.45698340374765D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181743 -0.000012204 0.000277684 2 6 -0.000094629 0.000043373 -0.000473083 3 6 0.000175255 -0.000044960 -0.000009150 4 6 0.000368626 -0.000256401 0.000644165 5 6 -0.000215311 0.000324627 -0.000160529 6 6 0.000132301 -0.000169156 -0.000119037 7 1 0.000004188 -0.000014676 0.000079655 8 1 -0.000097949 0.000062149 0.000014340 9 1 0.000061127 -0.000133343 -0.000081531 10 1 -0.000013032 0.000075799 0.000015178 11 6 -0.000280756 0.000004573 -0.000216528 12 7 0.000492695 -0.000020749 0.000320263 13 7 -0.000904387 0.000256150 -0.000313963 14 6 0.000109258 -0.000019426 0.000068427 15 1 -0.000002218 -0.000090660 -0.000033815 16 1 0.000028503 0.000026860 -0.000014694 17 1 0.000023468 -0.000058523 0.000025838 18 6 0.000531292 -0.000023712 0.000087263 19 1 -0.000067281 0.000112240 0.000020518 20 1 -0.000058580 -0.000106376 -0.000053122 21 1 -0.000010824 0.000044414 -0.000077880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904387 RMS 0.000222066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000587360 RMS 0.000114883 Search for a local minimum. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 Trust test= 1.53D+00 RLast= 3.47D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00225 0.00517 0.00715 0.01131 0.01750 Eigenvalues --- 0.01908 0.02053 0.02068 0.02071 0.02098 Eigenvalues --- 0.02108 0.02263 0.02760 0.07087 0.07334 Eigenvalues --- 0.07688 0.08446 0.14617 0.15606 0.15981 Eigenvalues --- 0.16028 0.16053 0.16103 0.16247 0.16425 Eigenvalues --- 0.16631 0.17991 0.21836 0.22133 0.23023 Eigenvalues --- 0.23224 0.23675 0.24957 0.25002 0.25012 Eigenvalues --- 0.34734 0.35667 0.36502 0.36981 0.37108 Eigenvalues --- 0.37203 0.37222 0.37230 0.37269 0.37312 Eigenvalues --- 0.37464 0.37845 0.38158 0.40773 0.42325 Eigenvalues --- 0.44578 0.45116 0.45532 0.46976 0.55344 Eigenvalues --- 0.64595 1.389961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.92422704D-06. Quartic linear search produced a step of 1.02186. Iteration 1 RMS(Cart)= 0.00980761 RMS(Int)= 0.00003640 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 -0.00029 -0.00020 -0.00030 -0.00050 2.64909 R2 2.64803 0.00001 0.00017 0.00008 0.00025 2.64828 R3 2.70781 -0.00023 0.00012 -0.00039 -0.00027 2.70754 R4 2.62457 0.00011 0.00018 0.00022 0.00039 2.62496 R5 2.05466 0.00003 0.00002 0.00003 0.00004 2.05470 R6 2.67054 -0.00004 -0.00021 0.00018 -0.00003 2.67051 R7 2.04791 -0.00001 -0.00005 -0.00009 -0.00013 2.04778 R8 2.66905 0.00028 -0.00001 0.00045 0.00043 2.66948 R9 2.63177 -0.00046 -0.00008 -0.00090 -0.00097 2.63079 R10 2.62597 -0.00010 -0.00015 -0.00014 -0.00029 2.62567 R11 2.04771 0.00002 0.00002 0.00004 0.00005 2.04777 R12 2.05473 0.00002 0.00002 0.00000 0.00002 2.05475 R13 2.23798 -0.00059 0.00009 -0.00011 -0.00002 2.23795 R14 2.75303 0.00005 -0.00031 -0.00058 -0.00089 2.75214 R15 2.75061 0.00031 -0.00014 0.00014 0.00000 2.75060 R16 2.06127 -0.00002 0.00000 0.00002 0.00002 2.06129 R17 2.06446 -0.00004 0.00006 -0.00013 -0.00007 2.06439 R18 2.07900 -0.00004 0.00013 0.00009 0.00022 2.07923 R19 2.06161 -0.00005 0.00028 -0.00011 0.00017 2.06178 R20 2.07971 -0.00009 -0.00020 -0.00015 -0.00035 2.07936 R21 2.06386 0.00006 -0.00003 0.00013 0.00010 2.06396 A1 2.07710 0.00008 -0.00006 -0.00015 -0.00021 2.07690 A2 2.10277 -0.00002 0.00016 0.00016 0.00032 2.10308 A3 2.10318 -0.00006 -0.00005 0.00003 -0.00003 2.10315 A4 2.10241 0.00004 0.00007 0.00021 0.00026 2.10268 A5 2.08940 0.00005 0.00025 0.00006 0.00030 2.08970 A6 2.09137 -0.00010 -0.00029 -0.00026 -0.00056 2.09081 A7 2.11716 -0.00001 0.00000 0.00010 0.00010 2.11725 A8 2.06086 -0.00007 -0.00057 -0.00037 -0.00094 2.05992 A9 2.10512 0.00008 0.00059 0.00028 0.00087 2.10599 A10 2.05000 -0.00010 -0.00004 -0.00046 -0.00052 2.04948 A11 2.11337 0.00020 0.00058 0.00091 0.00149 2.11486 A12 2.11906 -0.00010 -0.00039 -0.00052 -0.00091 2.11815 A13 2.11640 0.00003 0.00014 0.00025 0.00037 2.11677 A14 2.10705 0.00000 0.00047 -0.00006 0.00041 2.10746 A15 2.05949 -0.00002 -0.00054 -0.00010 -0.00065 2.05884 A16 2.10324 -0.00004 -0.00005 0.00007 0.00002 2.10326 A17 2.08979 0.00003 0.00003 0.00001 0.00003 2.08981 A18 2.09015 0.00001 0.00004 -0.00007 -0.00004 2.09011 A19 2.04981 0.00015 0.00038 0.00171 0.00208 2.05189 A20 2.05246 0.00005 0.00019 0.00112 0.00130 2.05376 A21 2.01543 -0.00013 0.00007 0.00007 0.00013 2.01556 A22 1.89327 -0.00003 -0.00026 -0.00005 -0.00030 1.89297 A23 1.92933 -0.00005 -0.00052 -0.00057 -0.00109 1.92824 A24 1.96885 0.00011 0.00079 0.00032 0.00111 1.96997 A25 1.87456 -0.00003 0.00022 -0.00005 0.00017 1.87474 A26 1.89754 0.00002 -0.00024 0.00026 0.00002 1.89755 A27 1.89773 -0.00002 -0.00002 0.00008 0.00006 1.89780 A28 1.89248 0.00009 -0.00035 0.00079 0.00044 1.89292 A29 1.97342 -0.00015 0.00022 -0.00128 -0.00106 1.97236 A30 1.92574 0.00005 0.00078 0.00049 0.00128 1.92702 A31 1.89803 0.00000 0.00009 -0.00016 -0.00007 1.89795 A32 1.87305 0.00004 -0.00138 0.00087 -0.00051 1.87254 A33 1.89832 -0.00002 0.00053 -0.00060 -0.00008 1.89824 A34 3.14160 -0.00001 -0.00016 -0.00004 -0.00021 3.14140 A35 3.14169 0.00003 0.00027 0.00017 0.00044 3.14213 D1 -0.01143 0.00003 0.00214 0.00200 0.00414 -0.00729 D2 3.13461 0.00001 -0.00299 0.00003 -0.00297 3.13164 D3 -3.13552 -0.00002 -0.00111 -0.00090 -0.00201 -3.13752 D4 0.01052 -0.00004 -0.00624 -0.00288 -0.00912 0.00140 D5 0.01209 -0.00004 -0.00197 -0.00205 -0.00403 0.00806 D6 -3.13373 -0.00001 0.00181 -0.00071 0.00109 -3.13264 D7 3.13617 0.00001 0.00128 0.00085 0.00213 3.13830 D8 -0.00965 0.00005 0.00506 0.00219 0.00725 -0.00240 D9 0.00716 -0.00001 -0.00487 -0.00156 -0.00642 0.00073 D10 3.13862 -0.00003 -0.00205 -0.00114 -0.00319 3.13542 D11 -3.13889 0.00001 0.00028 0.00042 0.00070 -3.13819 D12 -0.00743 -0.00001 0.00309 0.00084 0.00392 -0.00350 D13 -0.00324 0.00001 0.00712 0.00109 0.00821 0.00497 D14 -3.10376 0.00006 0.00343 0.00310 0.00653 -3.09723 D15 -3.13445 0.00003 0.00425 0.00066 0.00491 -3.12954 D16 0.04822 0.00008 0.00056 0.00268 0.00323 0.05145 D17 0.00390 -0.00002 -0.00694 -0.00114 -0.00808 -0.00418 D18 3.12113 0.00009 -0.00373 0.00364 -0.00008 3.12105 D19 3.10428 -0.00006 -0.00322 -0.00312 -0.00634 3.09794 D20 -0.06168 0.00004 0.00000 0.00166 0.00166 -0.06002 D21 -0.35509 0.00005 0.01068 0.00381 0.01449 -0.34060 D22 -2.88447 -0.00001 0.00959 -0.00098 0.00861 -2.87586 D23 2.82921 0.00010 0.00683 0.00589 0.01273 2.84194 D24 0.29983 0.00005 0.00575 0.00111 0.00685 0.30668 D25 -0.00849 0.00004 0.00452 0.00166 0.00618 -0.00231 D26 3.13733 0.00001 0.00074 0.00032 0.00106 3.13839 D27 -3.12636 -0.00007 0.00138 -0.00300 -0.00162 -3.12798 D28 0.01946 -0.00010 -0.00241 -0.00434 -0.00674 0.01272 D29 -3.10518 -0.00013 -0.00753 -0.00575 -0.01328 -3.11846 D30 1.12696 -0.00005 -0.00735 -0.00534 -0.01268 1.11427 D31 -1.00198 -0.00006 -0.00750 -0.00526 -0.01275 -1.01474 D32 -0.56299 -0.00001 -0.00643 -0.00072 -0.00715 -0.57013 D33 -2.61403 0.00007 -0.00625 -0.00030 -0.00655 -2.62058 D34 1.54021 0.00005 -0.00640 -0.00022 -0.00662 1.53359 D35 -3.12912 -0.00002 -0.00674 0.00054 -0.00620 -3.13531 D36 1.04788 0.00001 -0.00675 0.00101 -0.00573 1.04215 D37 -1.08241 0.00011 -0.00816 0.00233 -0.00583 -1.08824 D38 0.61281 -0.00017 -0.00790 -0.00471 -0.01261 0.60020 D39 -1.49338 -0.00014 -0.00791 -0.00424 -0.01215 -1.50553 D40 2.65952 -0.00004 -0.00933 -0.00292 -0.01225 2.64727 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.039538 0.001800 NO RMS Displacement 0.009809 0.001200 NO Predicted change in Energy=-7.461311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072194 -0.014578 -0.019951 2 6 0 -0.068173 -0.581130 1.262292 3 6 0 1.082661 -0.556419 2.039779 4 6 0 2.275440 0.036235 1.567440 5 6 0 2.250715 0.608300 0.276063 6 6 0 1.099527 0.584617 -0.501602 7 1 0 -0.973363 -1.040878 1.651508 8 1 0 1.039666 -1.000755 3.027191 9 1 0 3.129531 1.093678 -0.131796 10 1 0 1.107433 1.035138 -1.491175 11 6 0 -1.260352 -0.035378 -0.820371 12 7 0 -2.242466 -0.052956 -1.481922 13 7 0 3.441562 0.013347 2.327526 14 6 0 3.309654 -0.232883 3.756854 15 1 0 4.302614 -0.195641 4.206812 16 1 0 2.906359 -1.232040 3.936962 17 1 0 2.666005 0.504039 4.260120 18 6 0 4.516062 0.917371 1.944334 19 1 0 5.351723 0.771057 2.630372 20 1 0 4.217554 1.976110 1.971395 21 1 0 4.874595 0.679028 0.940569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401836 0.000000 3 C 2.422761 1.389070 0.000000 4 C 2.834392 2.442698 1.413175 0.000000 5 C 2.423120 2.786509 2.414873 1.412630 0.000000 6 C 1.401411 2.415328 2.785833 2.442218 1.389446 7 H 2.158512 1.087303 2.147718 3.423735 3.873799 8 H 3.390259 2.125621 1.083636 2.175628 3.409458 9 H 3.389953 3.869595 3.410019 2.176020 1.083632 10 H 2.158222 3.402344 3.873151 3.423035 2.147653 11 C 1.432768 2.461021 3.733852 4.267153 3.734178 12 N 2.617042 3.540795 4.869530 5.451425 4.869954 13 N 4.225862 3.715691 2.443736 1.392155 2.445523 14 C 5.074329 4.213529 2.830639 2.436300 3.734279 15 H 6.085824 5.284182 3.897985 3.336088 4.506372 16 H 5.100113 4.052824 2.716918 2.760654 4.149566 17 H 5.107417 4.200034 2.925998 2.760780 4.006999 18 C 5.077306 4.870923 3.737567 2.436973 2.830273 19 H 6.087719 5.751115 4.509533 3.336661 3.896859 20 H 5.131300 5.040808 4.030624 2.774545 2.934878 21 H 5.086689 5.111013 4.136829 2.749865 2.707640 6 7 8 9 10 6 C 0.000000 7 H 3.402204 0.000000 8 H 3.869027 2.438525 0.000000 9 H 2.125280 4.956838 4.328208 0.000000 10 H 1.087329 4.303023 4.956318 2.437255 0.000000 11 C 2.460698 2.683949 4.585388 4.584754 2.683727 12 N 3.540684 3.522072 5.657104 5.656497 3.522195 13 N 3.716913 4.589113 2.699451 2.704209 4.590718 14 C 4.866972 4.840410 2.504970 4.112640 5.830905 15 H 5.747846 5.922832 3.561817 4.675680 6.647634 16 H 5.125011 4.506893 2.089430 4.691861 6.151495 17 H 5.013417 4.736731 2.535645 4.455497 5.982357 18 C 4.214978 5.835604 4.115473 2.502772 4.841006 19 H 5.284430 6.651917 4.678741 3.559747 5.922067 20 H 4.215929 6.012500 4.480558 2.527033 4.748438 21 H 4.042265 6.136947 4.677857 2.089773 4.497966 11 12 13 14 15 11 C 0.000000 12 N 1.184274 0.000000 13 N 5.658589 6.842840 0.000000 14 C 6.471086 7.635652 1.456368 0.000000 15 H 7.499656 8.672953 2.077691 1.090788 0.000000 16 H 6.436280 7.567360 2.104214 1.092429 1.759679 17 H 6.443496 7.574587 2.139436 1.100280 1.780698 18 C 6.474433 7.639271 1.455557 2.462465 2.530447 19 H 7.501834 8.675349 2.077151 2.539076 2.126099 20 H 6.468964 7.600945 2.140428 2.981911 3.117823 21 H 6.422528 7.553596 2.102466 3.348446 3.429366 16 17 18 19 20 16 H 0.000000 17 H 1.782182 0.000000 18 C 3.343902 2.992728 0.000000 19 H 3.420436 3.152850 1.091048 0.000000 20 H 3.984333 3.132500 1.100349 1.781219 0.000000 21 H 4.062574 3.990979 1.092198 1.758282 1.782338 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906827 -0.000421 -0.006882 2 6 0 1.196279 1.207648 -0.035785 3 6 0 -0.191885 1.207441 -0.085925 4 6 0 -0.925749 -0.000038 -0.108311 5 6 0 -0.193307 -1.207389 -0.071501 6 6 0 1.195200 -1.207631 -0.020415 7 1 0 1.736057 2.151305 -0.016298 8 1 0 -0.700964 2.163934 -0.100972 9 1 0 -0.702092 -2.164142 -0.067155 10 1 0 1.733906 -2.151637 0.010138 11 6 0 3.338471 -0.000781 0.049856 12 7 0 4.521829 -0.000848 0.096439 13 7 0 -2.314086 0.002292 -0.211326 14 6 0 -3.013647 1.231285 0.136810 15 1 0 -4.085516 1.061634 0.026648 16 1 0 -2.737739 2.035557 -0.549062 17 1 0 -2.812293 1.560791 1.167100 18 6 0 -3.017733 -1.231018 0.108791 19 1 0 -4.087267 -1.063781 -0.027273 20 1 0 -2.841466 -1.571457 1.140197 21 1 0 -2.723574 -2.026883 -0.578936 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4743905 0.5761987 0.4989029 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.3982173999 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512381710 A.U. after 11 cycles Convg = 0.9352D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10725975D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7258034489D-01 E2= -0.1955739448D+00 alpha-beta T2 = 0.3833493454D+00 E2= -0.1079883360D+01 beta-beta T2 = 0.7258034489D-01 E2= -0.1955739448D+00 ANorm= 0.1236329258D+01 E2 = -0.1471031250D+01 EUMP2 = -0.45698341295958D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 3.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003533 -0.000114660 0.000093931 2 6 -0.000099932 0.000245195 -0.000161528 3 6 0.000096182 -0.000150525 -0.000076730 4 6 0.000255838 -0.000169225 0.000395041 5 6 -0.000104420 0.000161953 -0.000236456 6 6 -0.000017396 -0.000002158 -0.000026006 7 1 0.000023447 -0.000079385 0.000013832 8 1 -0.000003270 0.000024316 0.000063076 9 1 0.000119565 -0.000117884 0.000020694 10 1 -0.000000414 0.000023869 0.000001049 11 6 -0.000364058 0.000023769 -0.000210004 12 7 0.000470136 0.000002278 0.000306248 13 7 -0.000655523 0.000240642 -0.000182678 14 6 0.000000607 -0.000092563 0.000153451 15 1 -0.000039190 -0.000083790 0.000004302 16 1 0.000021771 0.000021370 0.000046587 17 1 0.000025205 -0.000076523 -0.000025743 18 6 0.000555349 0.000042796 0.000013701 19 1 -0.000166302 0.000097572 -0.000004757 20 1 -0.000022818 -0.000017477 -0.000055692 21 1 -0.000098307 0.000020431 -0.000132317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655523 RMS 0.000177463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560990 RMS 0.000103430 Search for a local minimum. Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 Trust test= 1.23D+00 RLast= 4.81D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00187 0.00484 0.00668 0.01122 0.01833 Eigenvalues --- 0.01960 0.02050 0.02066 0.02071 0.02093 Eigenvalues --- 0.02104 0.02297 0.02764 0.07060 0.07319 Eigenvalues --- 0.07688 0.07760 0.14956 0.15676 0.15975 Eigenvalues --- 0.16007 0.16047 0.16113 0.16229 0.16445 Eigenvalues --- 0.16661 0.18137 0.22013 0.22531 0.23127 Eigenvalues --- 0.23262 0.23917 0.24954 0.25007 0.25017 Eigenvalues --- 0.34757 0.35653 0.36576 0.37006 0.37066 Eigenvalues --- 0.37193 0.37216 0.37231 0.37274 0.37287 Eigenvalues --- 0.37477 0.37971 0.38620 0.40775 0.42598 Eigenvalues --- 0.44076 0.45214 0.45488 0.46892 0.52754 Eigenvalues --- 0.60558 1.370831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.82566129D-06. Quartic linear search produced a step of 0.37054. Iteration 1 RMS(Cart)= 0.00795598 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64909 -0.00013 -0.00018 -0.00006 -0.00024 2.64885 R2 2.64828 0.00000 0.00009 0.00003 0.00013 2.64841 R3 2.70754 -0.00014 -0.00010 -0.00023 -0.00032 2.70721 R4 2.62496 0.00002 0.00015 0.00001 0.00016 2.62512 R5 2.05470 0.00002 0.00002 0.00001 0.00003 2.05473 R6 2.67051 -0.00007 -0.00001 -0.00028 -0.00029 2.67023 R7 2.04778 0.00005 -0.00005 0.00017 0.00012 2.04790 R8 2.66948 0.00017 0.00016 0.00012 0.00028 2.66977 R9 2.63079 -0.00042 -0.00036 -0.00048 -0.00084 2.62995 R10 2.62567 -0.00005 -0.00011 -0.00002 -0.00012 2.62555 R11 2.04777 0.00004 0.00002 0.00010 0.00012 2.04788 R12 2.05475 0.00001 0.00001 0.00000 0.00000 2.05476 R13 2.23795 -0.00056 -0.00001 -0.00022 -0.00023 2.23773 R14 2.75214 0.00021 -0.00033 0.00034 0.00001 2.75215 R15 2.75060 0.00033 0.00000 0.00069 0.00069 2.75129 R16 2.06129 -0.00004 0.00001 -0.00007 -0.00007 2.06123 R17 2.06439 -0.00002 -0.00003 -0.00003 -0.00005 2.06434 R18 2.07923 -0.00008 0.00008 -0.00013 -0.00004 2.07918 R19 2.06178 -0.00014 0.00006 -0.00027 -0.00020 2.06158 R20 2.07936 -0.00001 -0.00013 -0.00008 -0.00021 2.07915 R21 2.06396 0.00008 0.00004 0.00031 0.00035 2.06430 A1 2.07690 0.00009 -0.00008 0.00032 0.00024 2.07714 A2 2.10308 -0.00005 0.00012 -0.00020 -0.00008 2.10300 A3 2.10315 -0.00004 -0.00001 -0.00012 -0.00014 2.10301 A4 2.10268 0.00002 0.00010 0.00001 0.00011 2.10278 A5 2.08970 0.00003 0.00011 0.00010 0.00021 2.08991 A6 2.09081 -0.00005 -0.00021 -0.00011 -0.00033 2.09048 A7 2.11725 -0.00006 0.00004 -0.00035 -0.00032 2.11693 A8 2.05992 0.00004 -0.00035 0.00036 0.00001 2.05993 A9 2.10599 0.00002 0.00032 -0.00001 0.00031 2.10631 A10 2.04948 0.00003 -0.00019 0.00047 0.00027 2.04975 A11 2.11486 0.00009 0.00055 0.00041 0.00097 2.11583 A12 2.11815 -0.00013 -0.00034 -0.00078 -0.00112 2.11703 A13 2.11677 -0.00003 0.00014 -0.00016 -0.00002 2.11675 A14 2.10746 -0.00009 0.00015 -0.00073 -0.00058 2.10688 A15 2.05884 0.00012 -0.00024 0.00090 0.00065 2.05949 A16 2.10326 -0.00006 0.00001 -0.00028 -0.00028 2.10298 A17 2.08981 0.00004 0.00001 0.00012 0.00013 2.08994 A18 2.09011 0.00003 -0.00001 0.00016 0.00014 2.09026 A19 2.05189 0.00003 0.00077 0.00037 0.00113 2.05303 A20 2.05376 -0.00016 0.00048 -0.00072 -0.00025 2.05351 A21 2.01556 0.00017 0.00005 0.00202 0.00206 2.01762 A22 1.89297 0.00004 -0.00011 0.00039 0.00028 1.89324 A23 1.92824 0.00005 -0.00040 -0.00001 -0.00042 1.92782 A24 1.96997 0.00002 0.00041 0.00002 0.00043 1.97039 A25 1.87474 -0.00007 0.00006 -0.00030 -0.00024 1.87450 A26 1.89755 0.00001 0.00001 0.00016 0.00016 1.89772 A27 1.89780 -0.00004 0.00002 -0.00026 -0.00024 1.89756 A28 1.89292 0.00003 0.00016 0.00047 0.00063 1.89356 A29 1.97236 -0.00004 -0.00039 -0.00033 -0.00072 1.97164 A30 1.92702 -0.00007 0.00047 -0.00059 -0.00011 1.92691 A31 1.89795 -0.00001 -0.00003 -0.00007 -0.00010 1.89786 A32 1.87254 0.00013 -0.00019 0.00101 0.00082 1.87336 A33 1.89824 -0.00003 -0.00003 -0.00041 -0.00044 1.89781 A34 3.14140 0.00001 -0.00008 -0.00002 -0.00009 3.14131 A35 3.14213 0.00001 0.00016 0.00018 0.00034 3.14247 D1 -0.00729 -0.00001 0.00154 0.00007 0.00160 -0.00568 D2 3.13164 0.00003 -0.00110 0.00032 -0.00078 3.13086 D3 -3.13752 0.00000 -0.00074 -0.00013 -0.00088 -3.13840 D4 0.00140 0.00004 -0.00338 0.00012 -0.00326 -0.00186 D5 0.00806 -0.00001 -0.00149 -0.00043 -0.00192 0.00614 D6 -3.13264 -0.00001 0.00041 0.00046 0.00087 -3.13177 D7 3.13830 -0.00001 0.00079 -0.00023 0.00056 3.13886 D8 -0.00240 -0.00001 0.00269 0.00066 0.00335 0.00095 D9 0.00073 0.00004 -0.00238 0.00006 -0.00232 -0.00159 D10 3.13542 -0.00001 -0.00118 -0.00073 -0.00192 3.13350 D11 -3.13819 0.00000 0.00026 -0.00019 0.00006 -3.13813 D12 -0.00350 -0.00005 0.00145 -0.00098 0.00047 -0.00303 D13 0.00497 -0.00005 0.00304 0.00017 0.00321 0.00818 D14 -3.09723 -0.00004 0.00242 -0.00257 -0.00016 -3.09739 D15 -3.12954 0.00000 0.00182 0.00098 0.00280 -3.12674 D16 0.05145 0.00001 0.00120 -0.00176 -0.00057 0.05088 D17 -0.00418 0.00003 -0.00300 -0.00054 -0.00354 -0.00772 D18 3.12105 0.00007 -0.00003 0.00062 0.00059 3.12164 D19 3.09794 0.00003 -0.00235 0.00224 -0.00011 3.09782 D20 -0.06002 0.00007 0.00061 0.00340 0.00402 -0.05600 D21 -0.34060 0.00010 0.00537 0.00927 0.01463 -0.32597 D22 -2.87586 -0.00003 0.00319 0.00577 0.00896 -2.86690 D23 2.84194 0.00011 0.00472 0.00638 0.01110 2.85304 D24 0.30668 -0.00003 0.00254 0.00289 0.00543 0.31211 D25 -0.00231 -0.00001 0.00229 0.00068 0.00297 0.00067 D26 3.13839 -0.00001 0.00039 -0.00022 0.00018 3.13857 D27 -3.12798 -0.00004 -0.00060 -0.00044 -0.00104 -3.12902 D28 0.01272 -0.00004 -0.00250 -0.00133 -0.00383 0.00889 D29 -3.11846 -0.00005 -0.00492 -0.00527 -0.01019 -3.12866 D30 1.11427 -0.00001 -0.00470 -0.00513 -0.00983 1.10444 D31 -1.01474 0.00000 -0.00473 -0.00480 -0.00952 -1.02426 D32 -0.57013 -0.00003 -0.00265 -0.00278 -0.00542 -0.57555 D33 -2.62058 0.00001 -0.00243 -0.00264 -0.00506 -2.62565 D34 1.53359 0.00002 -0.00245 -0.00230 -0.00475 1.52884 D35 -3.13531 -0.00002 -0.00230 -0.00723 -0.00953 3.13834 D36 1.04215 -0.00001 -0.00212 -0.00726 -0.00938 1.03276 D37 -1.08824 0.00011 -0.00216 -0.00607 -0.00823 -1.09646 D38 0.60020 -0.00011 -0.00467 -0.01011 -0.01479 0.58541 D39 -1.50553 -0.00010 -0.00450 -0.01014 -0.01464 -1.52017 D40 2.64727 0.00002 -0.00454 -0.00895 -0.01348 2.63379 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.028515 0.001800 NO RMS Displacement 0.007956 0.001200 NO Predicted change in Energy=-3.693342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072005 -0.013734 -0.019650 2 6 0 -0.069510 -0.576060 1.264317 3 6 0 1.080879 -0.550397 2.042579 4 6 0 2.275243 0.036689 1.567754 5 6 0 2.251807 0.605736 0.274856 6 6 0 1.101259 0.580730 -0.503597 7 1 0 -0.976066 -1.031423 1.655544 8 1 0 1.036087 -0.989888 3.032147 9 1 0 3.132684 1.086261 -0.134462 10 1 0 1.110034 1.028688 -1.494328 11 6 0 -1.259316 -0.036585 -0.820964 12 7 0 -2.240745 -0.056084 -1.483259 13 7 0 3.441180 0.015668 2.327362 14 6 0 3.312504 -0.240692 3.755209 15 1 0 4.306766 -0.210720 4.202745 16 1 0 2.906171 -1.239771 3.928624 17 1 0 2.672757 0.494326 4.266128 18 6 0 4.513127 0.923792 1.945333 19 1 0 5.345994 0.786147 2.636375 20 1 0 4.208040 1.980692 1.965541 21 1 0 4.877660 0.682887 0.944145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401710 0.000000 3 C 2.422795 1.389152 0.000000 4 C 2.834072 2.442417 1.413023 0.000000 5 C 2.422928 2.786429 2.415069 1.412780 0.000000 6 C 1.401477 2.415447 2.786194 2.442277 1.389380 7 H 2.158540 1.087317 2.147604 3.423387 3.873726 8 H 3.390312 2.125752 1.083700 2.175733 3.409786 9 H 3.390162 3.869617 3.409994 2.175856 1.083693 10 H 2.158363 3.402449 3.873508 3.423174 2.147684 11 C 1.432596 2.460705 3.733683 4.266667 3.733816 12 N 2.616750 3.540312 4.869195 5.450820 4.869497 13 N 4.225139 3.715528 2.443881 1.391710 2.444497 14 C 5.075034 4.213672 2.830048 2.436762 3.735555 15 H 6.086136 5.283902 3.897184 3.336386 4.507523 16 H 5.095250 4.048916 2.713687 2.757014 4.145371 17 H 5.114659 4.204358 2.927404 2.765623 4.014954 18 C 5.075780 4.869692 3.736712 2.436728 2.829350 19 H 6.086788 5.750290 4.508897 3.336638 3.896577 20 H 5.122255 5.032507 4.023864 2.770034 2.928440 21 H 5.090517 5.114875 4.140422 2.753005 2.710905 6 7 8 9 10 6 C 0.000000 7 H 3.402382 0.000000 8 H 3.869442 2.438344 0.000000 9 H 2.125678 4.956867 4.328224 0.000000 10 H 1.087332 4.303203 4.956722 2.437963 0.000000 11 C 2.460511 2.683845 4.585207 4.584946 2.683662 12 N 3.540376 3.521758 5.656723 5.656672 3.522012 13 N 3.716027 4.589096 2.700432 2.702206 4.589746 14 C 4.868446 4.840008 2.503235 4.113718 5.832652 15 H 5.749028 5.922001 3.560160 4.676750 6.649200 16 H 5.120206 4.503562 2.088858 4.687259 6.146578 17 H 5.022684 4.738879 2.530670 4.463980 5.992537 18 C 4.213763 5.834217 4.114990 2.501513 4.839764 19 H 5.283881 6.650867 4.678273 3.558982 5.921562 20 H 4.208162 6.003656 4.474738 2.523175 4.740743 21 H 4.045689 6.140933 4.681412 2.090705 4.501193 11 12 13 14 15 11 C 0.000000 12 N 1.184153 0.000000 13 N 5.657680 6.841802 0.000000 14 C 6.471827 7.636373 1.456373 0.000000 15 H 7.499949 8.673203 2.077872 1.090754 0.000000 16 H 6.430981 7.561768 2.103901 1.092399 1.759475 17 H 6.451478 7.582935 2.139720 1.100257 1.780756 18 C 6.472698 7.637420 1.455921 2.464380 2.534878 19 H 7.500680 8.674062 2.077846 2.537966 2.127734 20 H 6.459566 7.591410 2.140166 2.989890 3.133227 21 H 6.426175 7.557120 2.102843 3.347356 3.426796 16 17 18 19 20 16 H 0.000000 17 H 1.781988 0.000000 18 C 3.346155 2.992907 0.000000 19 H 3.424469 3.144431 1.090941 0.000000 20 H 3.989979 3.139917 1.100238 1.780982 0.000000 21 H 4.060849 3.991582 1.092382 1.758875 1.782116 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906556 -0.000215 -0.005650 2 6 0 1.195874 1.207718 -0.030547 3 6 0 -0.192405 1.207594 -0.079800 4 6 0 -0.925666 0.000049 -0.108054 5 6 0 -0.193073 -1.207468 -0.074038 6 6 0 1.195414 -1.207721 -0.024228 7 1 0 1.735243 2.151516 -0.006388 8 1 0 -0.701639 2.164142 -0.089872 9 1 0 -0.702315 -2.164057 -0.074772 10 1 0 1.734343 -2.151675 0.004006 11 6 0 3.338107 -0.000407 0.049080 12 7 0 4.521415 -0.000225 0.093809 13 7 0 -2.313642 0.000956 -0.209920 14 6 0 -3.014782 1.232188 0.126970 15 1 0 -4.085908 1.063370 0.008939 16 1 0 -2.732499 2.032686 -0.560675 17 1 0 -2.821241 1.566875 1.157063 18 6 0 -3.015962 -1.232164 0.115452 19 1 0 -4.086502 -1.064274 -0.010679 20 1 0 -2.830515 -1.573005 1.144996 21 1 0 -2.727751 -2.028135 -0.574955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4732142 0.5763578 0.4989522 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4150391713 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -455.512436281 A.U. after 11 cycles Convg = 0.6774D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10731476D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7257303518D-01 E2= -0.1955671573D+00 alpha-beta T2 = 0.3833140604D+00 E2= -0.1079846946D+01 beta-beta T2 = 0.7257303518D-01 E2= -0.1955671573D+00 ANorm= 0.1236309076D+01 E2 = -0.1470981261D+01 EUMP2 = -0.45698341754219D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065588 -0.000151008 0.000036603 2 6 -0.000073226 0.000234700 -0.000044502 3 6 -0.000005210 -0.000239187 -0.000076444 4 6 0.000234633 0.000077117 0.000359393 5 6 -0.000083799 0.000051780 -0.000252952 6 6 0.000002852 0.000080914 0.000071968 7 1 0.000016209 -0.000079873 -0.000023235 8 1 -0.000003538 0.000030260 -0.000004926 9 1 0.000039716 -0.000111777 -0.000003618 10 1 0.000005941 -0.000017617 -0.000012369 11 6 -0.000284707 0.000029884 -0.000137304 12 7 0.000266150 0.000010239 0.000169963 13 7 -0.000414597 0.000169547 -0.000019218 14 6 0.000045050 -0.000002381 0.000007773 15 1 0.000008430 -0.000023028 -0.000017474 16 1 0.000032942 0.000003360 0.000002970 17 1 0.000005805 -0.000042616 -0.000015883 18 6 0.000352442 -0.000077838 -0.000006371 19 1 -0.000136216 0.000018376 0.000012341 20 1 -0.000030817 0.000000841 -0.000012902 21 1 -0.000043649 0.000038306 -0.000033814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414597 RMS 0.000126936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315814 RMS 0.000058052 Search for a local minimum. Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 Trust test= 1.24D+00 RLast= 4.25D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00189 0.00431 0.00621 0.01112 0.01863 Eigenvalues --- 0.01975 0.02066 0.02069 0.02072 0.02093 Eigenvalues --- 0.02103 0.02342 0.02585 0.07049 0.07317 Eigenvalues --- 0.07487 0.07686 0.14849 0.15690 0.15993 Eigenvalues --- 0.16001 0.16056 0.16111 0.16284 0.16368 Eigenvalues --- 0.16672 0.18617 0.22014 0.22789 0.23146 Eigenvalues --- 0.23322 0.24130 0.24975 0.25005 0.25056 Eigenvalues --- 0.34858 0.35540 0.36631 0.37024 0.37070 Eigenvalues --- 0.37196 0.37218 0.37231 0.37250 0.37313 Eigenvalues --- 0.37543 0.38219 0.38899 0.40775 0.42296 Eigenvalues --- 0.43117 0.45166 0.45439 0.46980 0.51930 Eigenvalues --- 0.61851 1.344751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12490270D-06. Quartic linear search produced a step of 0.35197. Iteration 1 RMS(Cart)= 0.00407519 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64885 -0.00010 -0.00008 -0.00010 -0.00018 2.64866 R2 2.64841 -0.00001 0.00004 0.00007 0.00011 2.64852 R3 2.70721 0.00000 -0.00011 -0.00005 -0.00016 2.70705 R4 2.62512 0.00002 0.00005 0.00005 0.00011 2.62522 R5 2.05473 0.00001 0.00001 0.00003 0.00004 2.05477 R6 2.67023 0.00006 -0.00010 0.00013 0.00003 2.67025 R7 2.04790 -0.00002 0.00004 -0.00003 0.00002 2.04791 R8 2.66977 0.00017 0.00010 0.00025 0.00035 2.67012 R9 2.62995 -0.00020 -0.00030 -0.00089 -0.00119 2.62876 R10 2.62555 -0.00006 -0.00004 -0.00012 -0.00016 2.62538 R11 2.04788 -0.00002 0.00004 0.00004 0.00008 2.04796 R12 2.05476 0.00000 0.00000 0.00002 0.00002 2.05478 R13 2.23773 -0.00032 -0.00008 -0.00008 -0.00016 2.23757 R14 2.75215 -0.00002 0.00000 -0.00041 -0.00041 2.75174 R15 2.75129 0.00010 0.00024 -0.00001 0.00023 2.75153 R16 2.06123 0.00000 -0.00002 0.00002 -0.00001 2.06122 R17 2.06434 -0.00001 -0.00002 -0.00001 -0.00003 2.06431 R18 2.07918 -0.00004 -0.00001 0.00002 0.00001 2.07919 R19 2.06158 -0.00010 -0.00007 -0.00011 -0.00018 2.06140 R20 2.07915 0.00001 -0.00007 -0.00005 -0.00013 2.07902 R21 2.06430 0.00001 0.00012 0.00006 0.00018 2.06448 A1 2.07714 0.00003 0.00008 -0.00013 -0.00005 2.07709 A2 2.10300 -0.00003 -0.00003 0.00006 0.00003 2.10303 A3 2.10301 -0.00001 -0.00005 0.00007 0.00003 2.10304 A4 2.10278 0.00002 0.00004 0.00015 0.00018 2.10296 A5 2.08991 -0.00001 0.00007 -0.00001 0.00006 2.08997 A6 2.09048 -0.00002 -0.00011 -0.00013 -0.00024 2.09024 A7 2.11693 0.00000 -0.00011 0.00003 -0.00008 2.11685 A8 2.05993 0.00000 0.00000 -0.00007 -0.00007 2.05986 A9 2.10631 0.00000 0.00011 0.00003 0.00014 2.10645 A10 2.04975 -0.00006 0.00009 -0.00021 -0.00012 2.04963 A11 2.11583 0.00008 0.00034 0.00038 0.00072 2.11655 A12 2.11703 -0.00002 -0.00039 -0.00025 -0.00065 2.11639 A13 2.11675 0.00001 -0.00001 0.00011 0.00010 2.11685 A14 2.10688 -0.00005 -0.00020 -0.00012 -0.00033 2.10655 A15 2.05949 0.00004 0.00023 0.00003 0.00025 2.05975 A16 2.10298 0.00000 -0.00010 0.00008 -0.00002 2.10296 A17 2.08994 0.00000 0.00005 0.00002 0.00006 2.09000 A18 2.09026 0.00000 0.00005 -0.00009 -0.00004 2.09022 A19 2.05303 0.00009 0.00040 0.00105 0.00144 2.05447 A20 2.05351 0.00002 -0.00009 0.00070 0.00061 2.05412 A21 2.01762 -0.00008 0.00073 0.00024 0.00096 2.01858 A22 1.89324 -0.00003 0.00010 -0.00025 -0.00015 1.89309 A23 1.92782 0.00000 -0.00015 -0.00028 -0.00043 1.92739 A24 1.97039 0.00002 0.00015 0.00025 0.00040 1.97079 A25 1.87450 -0.00002 -0.00008 -0.00003 -0.00012 1.87438 A26 1.89772 0.00002 0.00006 0.00022 0.00028 1.89799 A27 1.89756 0.00000 -0.00008 0.00010 0.00001 1.89757 A28 1.89356 -0.00008 0.00022 -0.00004 0.00018 1.89374 A29 1.97164 -0.00004 -0.00025 -0.00074 -0.00100 1.97064 A30 1.92691 0.00003 -0.00004 0.00034 0.00030 1.92720 A31 1.89786 0.00003 -0.00003 0.00005 0.00001 1.89787 A32 1.87336 0.00008 0.00029 0.00068 0.00097 1.87433 A33 1.89781 -0.00001 -0.00015 -0.00021 -0.00037 1.89744 A34 3.14131 0.00002 -0.00003 0.00007 0.00003 3.14134 A35 3.14247 0.00000 0.00012 0.00006 0.00018 3.14265 D1 -0.00568 -0.00001 0.00056 -0.00006 0.00050 -0.00518 D2 3.13086 0.00004 -0.00028 0.00117 0.00090 3.13175 D3 -3.13840 0.00001 -0.00031 0.00018 -0.00013 -3.13853 D4 -0.00186 0.00006 -0.00115 0.00142 0.00027 -0.00159 D5 0.00614 0.00000 -0.00068 -0.00005 -0.00073 0.00541 D6 -3.13177 -0.00002 0.00031 -0.00110 -0.00079 -3.13256 D7 3.13886 -0.00002 0.00020 -0.00030 -0.00010 3.13876 D8 0.00095 -0.00004 0.00118 -0.00134 -0.00016 0.00079 D9 -0.00159 0.00005 -0.00082 0.00132 0.00050 -0.00109 D10 3.13350 0.00000 -0.00068 -0.00022 -0.00089 3.13261 D11 -3.13813 0.00000 0.00002 0.00008 0.00010 -3.13802 D12 -0.00303 -0.00005 0.00016 -0.00145 -0.00129 -0.00432 D13 0.00818 -0.00007 0.00113 -0.00237 -0.00124 0.00694 D14 -3.09739 -0.00002 -0.00006 0.00033 0.00028 -3.09711 D15 -3.12674 -0.00003 0.00099 -0.00079 0.00019 -3.12655 D16 0.05088 0.00003 -0.00020 0.00191 0.00171 0.05258 D17 -0.00772 0.00006 -0.00124 0.00225 0.00101 -0.00671 D18 3.12164 0.00009 0.00021 0.00356 0.00377 3.12541 D19 3.09782 0.00002 -0.00004 -0.00044 -0.00048 3.09734 D20 -0.05600 0.00004 0.00141 0.00087 0.00229 -0.05372 D21 -0.32597 0.00001 0.00515 0.00133 0.00648 -0.31949 D22 -2.86690 -0.00002 0.00315 -0.00212 0.00103 -2.86587 D23 2.85304 0.00006 0.00391 0.00414 0.00804 2.86108 D24 0.31211 0.00003 0.00191 0.00068 0.00259 0.31470 D25 0.00067 -0.00003 0.00105 -0.00109 -0.00004 0.00063 D26 3.13857 0.00000 0.00006 -0.00004 0.00002 3.13859 D27 -3.12902 -0.00005 -0.00037 -0.00236 -0.00273 -3.13174 D28 0.00889 -0.00002 -0.00135 -0.00132 -0.00267 0.00622 D29 -3.12866 -0.00004 -0.00359 -0.00163 -0.00522 -3.13388 D30 1.10444 -0.00001 -0.00346 -0.00128 -0.00475 1.09969 D31 -1.02426 -0.00002 -0.00335 -0.00137 -0.00473 -1.02899 D32 -0.57555 0.00002 -0.00191 0.00190 -0.00001 -0.57556 D33 -2.62565 0.00005 -0.00178 0.00225 0.00047 -2.62518 D34 1.52884 0.00004 -0.00167 0.00216 0.00049 1.52933 D35 3.13834 -0.00001 -0.00335 -0.00115 -0.00450 3.13384 D36 1.03276 0.00004 -0.00330 -0.00071 -0.00401 1.02875 D37 -1.09646 0.00007 -0.00290 -0.00016 -0.00305 -1.09952 D38 0.58541 -0.00009 -0.00520 -0.00480 -0.01001 0.57540 D39 -1.52017 -0.00004 -0.00515 -0.00436 -0.00952 -1.52968 D40 2.63379 -0.00002 -0.00475 -0.00381 -0.00856 2.62523 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.013064 0.001800 NO RMS Displacement 0.004076 0.001200 NO Predicted change in Energy=-1.880027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072195 -0.013427 -0.019804 2 6 0 -0.070519 -0.573596 1.265002 3 6 0 1.079497 -0.547393 2.043897 4 6 0 2.274278 0.038766 1.568932 5 6 0 2.251897 0.604924 0.274543 6 6 0 1.101842 0.579067 -0.504458 7 1 0 -0.977360 -1.028171 1.656536 8 1 0 1.033573 -0.984540 3.034461 9 1 0 3.134304 1.081530 -0.136171 10 1 0 1.111587 1.024759 -1.496211 11 6 0 -1.259065 -0.037072 -0.821594 12 7 0 -2.240072 -0.057299 -1.484346 13 7 0 3.439884 0.018527 2.327918 14 6 0 3.314436 -0.244166 3.754680 15 1 0 4.309920 -0.217633 4.199702 16 1 0 2.907540 -1.243689 3.924067 17 1 0 2.676689 0.488914 4.270863 18 6 0 4.511895 0.926816 1.945991 19 1 0 5.342899 0.792737 2.639823 20 1 0 4.204547 1.983056 1.962507 21 1 0 4.878977 0.684151 0.946058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401612 0.000000 3 C 2.422886 1.389209 0.000000 4 C 2.834209 2.442423 1.413037 0.000000 5 C 2.422891 2.786311 2.415154 1.412968 0.000000 6 C 1.401536 2.415378 2.786311 2.442433 1.389294 7 H 2.158505 1.087336 2.147524 3.423329 3.873629 8 H 3.390327 2.125765 1.083708 2.175840 3.409964 9 H 3.390296 3.869576 3.410032 2.175863 1.083735 10 H 2.158460 3.402412 3.873637 3.423322 2.147589 11 C 1.432511 2.460566 3.733677 4.266718 3.733702 12 N 2.616582 3.540119 4.869110 5.450788 4.869293 13 N 4.224632 3.715283 2.443841 1.391081 2.443670 14 C 5.076342 4.214848 2.830844 2.437104 3.736482 15 H 6.086778 5.284640 3.897675 3.336245 4.507653 16 H 5.093769 4.048269 2.713228 2.755426 4.143219 17 H 5.120403 4.208477 2.929903 2.768574 4.020507 18 C 5.075656 4.869650 3.736874 2.436747 2.829301 19 H 6.086605 5.749964 4.508622 3.336423 3.896680 20 H 5.119182 5.029827 4.021906 2.767870 2.925972 21 H 5.092506 5.116753 4.142222 2.754805 2.712704 6 7 8 9 10 6 C 0.000000 7 H 3.402380 0.000000 8 H 3.869558 2.438121 0.000000 9 H 2.125795 4.956856 4.328352 0.000000 10 H 1.087341 4.303259 4.956850 2.438097 0.000000 11 C 2.460506 2.683797 4.585090 4.585060 2.683763 12 N 3.540273 3.521672 5.656514 5.656715 3.522018 13 N 3.715239 4.588941 2.701052 2.700943 4.588838 14 C 4.869656 4.841115 2.503839 4.114443 5.833916 15 H 5.749402 5.922838 3.560953 4.676505 6.649534 16 H 5.118088 4.503398 2.090529 4.684400 6.144162 17 H 5.029112 4.742186 2.529741 4.470185 5.999652 18 C 4.213560 5.834182 4.115431 2.501418 4.839467 19 H 5.283817 6.650431 4.678113 3.559135 5.921539 20 H 4.205220 6.001105 4.473342 2.522423 4.737876 21 H 4.047443 6.142761 4.683278 2.091176 4.502658 11 12 13 14 15 11 C 0.000000 12 N 1.184071 0.000000 13 N 5.657088 6.841126 0.000000 14 C 6.473183 7.637728 1.456158 0.000000 15 H 7.500642 8.673899 2.077573 1.090751 0.000000 16 H 6.429450 7.560183 2.103395 1.092384 1.759385 17 H 6.457550 7.589158 2.139805 1.100260 1.780932 18 C 6.472449 7.637065 1.456045 2.465048 2.535699 19 H 7.500395 8.673684 2.078016 2.536283 2.126291 20 H 6.456252 7.587948 2.139535 2.994110 3.139933 21 H 6.428089 7.558934 2.103231 3.346329 3.423922 16 17 18 19 20 16 H 0.000000 17 H 1.781986 0.000000 18 C 3.346316 2.994123 0.000000 19 H 3.424512 3.140267 1.090848 0.000000 20 H 3.992722 3.145682 1.100172 1.780860 0.000000 21 H 4.058530 3.992809 1.092475 1.759504 1.781904 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906692 -0.000076 -0.005387 2 6 0 1.195953 1.207750 -0.028256 3 6 0 -0.192401 1.207838 -0.076995 4 6 0 -0.925725 0.000337 -0.106137 5 6 0 -0.192859 -1.207315 -0.075097 6 6 0 1.195570 -1.207627 -0.026081 7 1 0 1.735223 2.151606 -0.003296 8 1 0 -0.701508 2.164486 -0.084621 9 1 0 -0.702244 -2.163863 -0.080155 10 1 0 1.734511 -2.151652 -0.000181 11 6 0 3.338184 -0.000272 0.048652 12 7 0 4.521435 -0.000132 0.092705 13 7 0 -2.313091 0.000388 -0.207747 14 6 0 -3.016153 1.232267 0.121758 15 1 0 -4.086619 1.062497 -0.000789 16 1 0 -2.731019 2.030178 -0.567691 17 1 0 -2.827438 1.571016 1.151422 18 6 0 -3.015455 -1.232778 0.117906 19 1 0 -4.086242 -1.063792 -0.003773 20 1 0 -2.826196 -1.574661 1.146339 21 1 0 -2.729713 -2.028347 -0.574138 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4734077 0.5763389 0.4989061 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4158135219 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512480059 A.U. after 10 cycles Convg = 0.9357D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10732321D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7256661822D-01 E2= -0.1955623068D+00 alpha-beta T2 = 0.3832827734D+00 E2= -0.1079815331D+01 beta-beta T2 = 0.7256661822D-01 E2= -0.1955623068D+00 ANorm= 0.1236291232D+01 E2 = -0.1470939945D+01 EUMP2 = -0.45698342000376D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125629 -0.000139166 0.000005623 2 6 -0.000063007 0.000199073 0.000050708 3 6 -0.000032637 -0.000161571 -0.000044735 4 6 0.000067434 0.000017220 0.000065734 5 6 -0.000030664 -0.000037252 -0.000206120 6 6 -0.000019670 0.000116493 0.000076367 7 1 0.000014190 -0.000059260 -0.000032053 8 1 0.000016377 0.000020890 0.000001771 9 1 -0.000021560 -0.000039914 0.000023392 10 1 0.000000975 -0.000030884 -0.000012246 11 6 -0.000189101 0.000029173 -0.000078457 12 7 0.000125133 0.000010479 0.000077534 13 7 -0.000064739 0.000144508 0.000104791 14 6 0.000011465 -0.000037529 -0.000005711 15 1 -0.000013823 0.000006483 0.000013507 16 1 -0.000000218 -0.000013964 0.000024680 17 1 0.000013089 -0.000036010 -0.000018214 18 6 0.000121599 -0.000025233 -0.000056890 19 1 -0.000084103 -0.000015602 -0.000016495 20 1 0.000017329 0.000034641 -0.000003989 21 1 0.000006303 0.000017427 0.000030803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206120 RMS 0.000072122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147250 RMS 0.000036951 Search for a local minimum. Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 Trust test= 1.31D+00 RLast= 2.35D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00187 0.00371 0.00648 0.01112 0.01558 Eigenvalues --- 0.01978 0.02040 0.02071 0.02080 0.02099 Eigenvalues --- 0.02104 0.02110 0.02570 0.07091 0.07397 Eigenvalues --- 0.07692 0.07823 0.14824 0.15677 0.15982 Eigenvalues --- 0.16038 0.16081 0.16135 0.16317 0.16374 Eigenvalues --- 0.16744 0.19084 0.22062 0.22889 0.23200 Eigenvalues --- 0.23312 0.24341 0.24970 0.24997 0.25053 Eigenvalues --- 0.34997 0.35413 0.36630 0.37043 0.37070 Eigenvalues --- 0.37200 0.37227 0.37231 0.37255 0.37326 Eigenvalues --- 0.37541 0.38254 0.38750 0.40811 0.42291 Eigenvalues --- 0.43025 0.45140 0.45445 0.47053 0.53276 Eigenvalues --- 0.65007 1.328511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57452071D-06. Quartic linear search produced a step of 0.42454. Iteration 1 RMS(Cart)= 0.00249815 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64866 -0.00004 -0.00008 -0.00001 -0.00008 2.64858 R2 2.64852 -0.00001 0.00005 -0.00004 0.00001 2.64853 R3 2.70705 0.00005 -0.00007 -0.00002 -0.00009 2.70696 R4 2.62522 -0.00001 0.00005 -0.00005 0.00000 2.62522 R5 2.05477 0.00000 0.00002 -0.00001 0.00001 2.05478 R6 2.67025 0.00005 0.00001 0.00003 0.00004 2.67030 R7 2.04791 -0.00001 0.00001 0.00003 0.00004 2.04795 R8 2.67012 0.00011 0.00015 0.00008 0.00023 2.67036 R9 2.62876 0.00004 -0.00050 -0.00004 -0.00054 2.62822 R10 2.62538 -0.00004 -0.00007 -0.00002 -0.00009 2.62530 R11 2.04796 -0.00004 0.00003 -0.00004 0.00000 2.04796 R12 2.05478 0.00000 0.00001 -0.00001 0.00000 2.05478 R13 2.23757 -0.00015 -0.00007 -0.00008 -0.00015 2.23742 R14 2.75174 0.00003 -0.00017 0.00015 -0.00002 2.75172 R15 2.75153 0.00006 0.00010 0.00019 0.00029 2.75181 R16 2.06122 -0.00001 0.00000 -0.00005 -0.00005 2.06117 R17 2.06431 0.00002 -0.00001 0.00005 0.00004 2.06435 R18 2.07919 -0.00004 0.00000 -0.00010 -0.00010 2.07909 R19 2.06140 -0.00007 -0.00008 -0.00015 -0.00022 2.06118 R20 2.07902 0.00003 -0.00005 0.00002 -0.00004 2.07899 R21 2.06448 -0.00003 0.00008 0.00002 0.00009 2.06457 A1 2.07709 0.00003 -0.00002 0.00011 0.00009 2.07717 A2 2.10303 -0.00002 0.00001 -0.00009 -0.00008 2.10295 A3 2.10304 -0.00001 0.00001 -0.00003 -0.00002 2.10302 A4 2.10296 0.00000 0.00008 -0.00003 0.00005 2.10301 A5 2.08997 -0.00001 0.00003 -0.00002 0.00001 2.08998 A6 2.09024 0.00001 -0.00010 0.00006 -0.00005 2.09020 A7 2.11685 0.00001 -0.00003 -0.00006 -0.00009 2.11676 A8 2.05986 0.00002 -0.00003 0.00020 0.00017 2.06003 A9 2.10645 -0.00003 0.00006 -0.00016 -0.00010 2.10635 A10 2.04963 -0.00004 -0.00005 0.00009 0.00004 2.04967 A11 2.11655 -0.00006 0.00030 -0.00017 0.00013 2.11668 A12 2.11639 0.00010 -0.00027 0.00008 -0.00019 2.11619 A13 2.11685 0.00000 0.00004 -0.00007 -0.00002 2.11682 A14 2.10655 -0.00002 -0.00014 -0.00018 -0.00032 2.10623 A15 2.05975 0.00002 0.00011 0.00023 0.00034 2.06009 A16 2.10296 0.00000 -0.00001 -0.00004 -0.00005 2.10291 A17 2.09000 -0.00001 0.00003 0.00000 0.00003 2.09003 A18 2.09022 0.00001 -0.00002 0.00004 0.00003 2.09024 A19 2.05447 -0.00005 0.00061 -0.00003 0.00058 2.05505 A20 2.05412 0.00006 0.00026 0.00004 0.00029 2.05441 A21 2.01858 0.00000 0.00041 0.00087 0.00128 2.01986 A22 1.89309 0.00002 -0.00006 0.00027 0.00020 1.89330 A23 1.92739 0.00003 -0.00018 0.00017 -0.00001 1.92738 A24 1.97079 -0.00001 0.00017 -0.00016 0.00000 1.97080 A25 1.87438 -0.00002 -0.00005 -0.00007 -0.00012 1.87426 A26 1.89799 -0.00001 0.00012 -0.00003 0.00009 1.89808 A27 1.89757 -0.00002 0.00000 -0.00017 -0.00017 1.89740 A28 1.89374 -0.00009 0.00008 -0.00012 -0.00004 1.89370 A29 1.97064 0.00005 -0.00042 0.00017 -0.00026 1.97039 A30 1.92720 0.00004 0.00013 -0.00006 0.00006 1.92727 A31 1.89787 0.00001 0.00001 -0.00002 -0.00002 1.89786 A32 1.87433 0.00002 0.00041 0.00010 0.00051 1.87484 A33 1.89744 -0.00002 -0.00016 -0.00007 -0.00022 1.89722 A34 3.14134 0.00002 0.00001 0.00008 0.00009 3.14143 A35 3.14265 0.00000 0.00008 -0.00001 0.00007 3.14272 D1 -0.00518 -0.00002 0.00021 -0.00141 -0.00120 -0.00638 D2 3.13175 0.00002 0.00038 0.00077 0.00115 3.13290 D3 -3.13853 0.00001 -0.00005 0.00059 0.00053 -3.13800 D4 -0.00159 0.00006 0.00011 0.00277 0.00288 0.00129 D5 0.00541 0.00002 -0.00031 0.00122 0.00091 0.00632 D6 -3.13256 -0.00001 -0.00034 -0.00016 -0.00049 -3.13305 D7 3.13876 -0.00002 -0.00004 -0.00077 -0.00082 3.13794 D8 0.00079 -0.00004 -0.00007 -0.00215 -0.00222 -0.00143 D9 -0.00109 0.00004 0.00021 0.00206 0.00227 0.00118 D10 3.13261 0.00000 -0.00038 0.00016 -0.00022 3.13240 D11 -3.13802 0.00000 0.00004 -0.00012 -0.00008 -3.13810 D12 -0.00432 -0.00004 -0.00055 -0.00202 -0.00257 -0.00689 D13 0.00694 -0.00005 -0.00053 -0.00240 -0.00293 0.00401 D14 -3.09711 -0.00005 0.00012 -0.00250 -0.00238 -3.09949 D15 -3.12655 -0.00001 0.00008 -0.00046 -0.00038 -3.12693 D16 0.05258 -0.00001 0.00072 -0.00055 0.00017 0.05276 D17 -0.00671 0.00005 0.00043 0.00221 0.00264 -0.00407 D18 3.12541 0.00002 0.00160 0.00048 0.00208 3.12749 D19 3.09734 0.00004 -0.00020 0.00230 0.00210 3.09944 D20 -0.05372 0.00002 0.00097 0.00056 0.00153 -0.05218 D21 -0.31949 0.00003 0.00275 0.00127 0.00402 -0.31547 D22 -2.86587 0.00000 0.00044 -0.00054 -0.00010 -2.86597 D23 2.86108 0.00003 0.00341 0.00117 0.00458 2.86567 D24 0.31470 0.00000 0.00110 -0.00064 0.00046 0.31516 D25 0.00063 -0.00003 -0.00002 -0.00167 -0.00169 -0.00106 D26 3.13859 -0.00001 0.00001 -0.00029 -0.00029 3.13831 D27 -3.13174 -0.00001 -0.00116 0.00002 -0.00114 -3.13288 D28 0.00622 0.00002 -0.00113 0.00140 0.00027 0.00649 D29 -3.13388 -0.00001 -0.00222 0.00091 -0.00131 -3.13519 D30 1.09969 -0.00002 -0.00202 0.00074 -0.00128 1.09841 D31 -1.02899 -0.00002 -0.00201 0.00095 -0.00106 -1.03005 D32 -0.57556 0.00004 0.00000 0.00241 0.00241 -0.57316 D33 -2.62518 0.00003 0.00020 0.00224 0.00244 -2.62274 D34 1.52933 0.00004 0.00021 0.00245 0.00266 1.53198 D35 3.13384 0.00000 -0.00191 -0.00130 -0.00321 3.13063 D36 1.02875 0.00002 -0.00170 -0.00130 -0.00300 1.02575 D37 -1.09952 -0.00001 -0.00130 -0.00129 -0.00258 -1.10210 D38 0.57540 -0.00002 -0.00425 -0.00278 -0.00703 0.56838 D39 -1.52968 0.00001 -0.00404 -0.00278 -0.00682 -1.53650 D40 2.62523 -0.00003 -0.00363 -0.00276 -0.00640 2.61884 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010263 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-1.035103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072006 -0.013574 -0.019839 2 6 0 -0.070734 -0.572491 1.265464 3 6 0 1.079552 -0.547303 2.043990 4 6 0 2.274276 0.039037 1.569041 5 6 0 2.252540 0.603208 0.273640 6 6 0 1.102288 0.578005 -0.505008 7 1 0 -0.977517 -1.027281 1.656900 8 1 0 1.033379 -0.983221 3.035105 9 1 0 3.135668 1.078072 -0.137542 10 1 0 1.112419 1.022313 -1.497378 11 6 0 -1.259383 -0.035679 -0.820839 12 7 0 -2.240712 -0.054615 -1.483008 13 7 0 3.439312 0.020413 2.328416 14 6 0 3.314727 -0.245740 3.754600 15 1 0 4.310187 -0.218627 4.199575 16 1 0 2.909550 -1.246349 3.921814 17 1 0 2.675753 0.484925 4.272579 18 6 0 4.511317 0.928806 1.946136 19 1 0 5.340527 0.798167 2.642580 20 1 0 4.202419 1.984631 1.958441 21 1 0 4.880990 0.683565 0.947732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401568 0.000000 3 C 2.422879 1.389207 0.000000 4 C 2.834140 2.442376 1.413059 0.000000 5 C 2.422821 2.786321 2.415309 1.413091 0.000000 6 C 1.401542 2.415407 2.786436 2.442483 1.389247 7 H 2.158473 1.087341 2.147498 3.423289 3.873651 8 H 3.390394 2.125886 1.083727 2.175817 3.410103 9 H 3.390386 3.869599 3.410064 2.175780 1.083735 10 H 2.158482 3.402432 3.873766 3.423401 2.147564 11 C 1.432464 2.460429 3.733580 4.266597 3.733586 12 N 2.616455 3.539929 4.868944 5.450587 4.869072 13 N 4.224312 3.715081 2.443700 1.390793 2.443396 14 C 5.076441 4.214726 2.830748 2.437274 3.737117 15 H 6.086799 5.284572 3.897638 3.336320 4.508025 16 H 5.093725 4.048750 2.713629 2.755237 4.142668 17 H 5.120892 4.207619 2.929157 2.769317 4.023011 18 C 5.075429 4.869538 3.737042 2.436851 2.829369 19 H 6.086288 5.749513 4.508271 3.336264 3.896864 20 H 5.116358 5.027815 4.021232 2.766713 2.923852 21 H 5.094542 5.118418 4.143398 2.756156 2.714702 6 7 8 9 10 6 C 0.000000 7 H 3.402408 0.000000 8 H 3.869699 2.438255 0.000000 9 H 2.125967 4.956897 4.328307 0.000000 10 H 1.087341 4.303271 4.956997 2.438402 0.000000 11 C 2.460456 2.683638 4.585072 4.585173 2.683746 12 N 3.540105 3.521472 5.656441 5.656742 3.521856 13 N 3.714954 4.588788 2.700964 2.700332 4.588566 14 C 4.870082 4.840920 2.503218 4.115010 5.834500 15 H 5.749638 5.922747 3.560628 4.676698 6.649882 16 H 5.117735 4.504122 2.091772 4.683208 6.143627 17 H 5.030884 4.740772 2.526695 4.473535 6.002100 18 C 4.213389 5.834143 4.115551 2.501280 4.839322 19 H 5.283791 6.649925 4.677494 3.559329 5.921688 20 H 4.202141 5.999523 4.473273 2.520506 4.734643 21 H 4.049714 6.144267 4.683953 2.092750 4.505046 11 12 13 14 15 11 C 0.000000 12 N 1.183991 0.000000 13 N 5.656738 6.840706 0.000000 14 C 6.473117 7.637537 1.456146 0.000000 15 H 7.500542 8.673692 2.077691 1.090724 0.000000 16 H 6.429501 7.560260 2.103391 1.092405 1.759304 17 H 6.457493 7.588776 2.139758 1.100209 1.780924 18 C 6.472044 7.636494 1.456197 2.466157 2.536739 19 H 7.499958 8.673114 2.078032 2.535783 2.125959 20 H 6.452699 7.583933 2.139478 2.998122 3.144620 21 H 6.430344 7.561220 2.103448 3.345938 3.422608 16 17 18 19 20 16 H 0.000000 17 H 1.781855 0.000000 18 C 3.346680 2.996442 0.000000 19 H 3.424345 3.139432 1.090729 0.000000 20 H 3.995695 3.151993 1.100152 1.780738 0.000000 21 H 4.056638 3.994638 1.092525 1.759778 1.781786 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906614 0.000041 -0.006330 2 6 0 -1.195830 -1.207733 -0.027810 3 6 0 0.192491 -1.207869 -0.077409 4 6 0 0.925769 -0.000303 -0.106090 5 6 0 0.192721 1.207440 -0.077351 6 6 0 -1.195643 1.207674 -0.027821 7 1 0 -1.735103 -2.151605 -0.003304 8 1 0 0.701792 -2.164445 -0.083701 9 1 0 0.702322 2.163861 -0.084125 10 1 0 -1.734714 2.151665 -0.003463 11 6 0 -3.337999 0.000109 0.049249 12 7 0 -4.521124 -0.000028 0.094535 13 7 0 2.312990 -0.000106 -0.205714 14 6 0 3.016219 -1.232816 0.120253 15 1 0 4.086687 -1.062711 -0.001580 16 1 0 2.731330 -2.028740 -0.571622 17 1 0 2.827234 -1.574756 1.148758 18 6 0 3.015068 1.233340 0.120179 19 1 0 4.086083 1.063243 0.003204 20 1 0 2.821913 1.577232 1.147196 21 1 0 2.732302 2.027897 -0.574324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4721575 0.5764011 0.4989296 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4166764024 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512512758 A.U. after 17 cycles Convg = 0.6217D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10774098D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7256210654D-01 E2= -0.1955577808D+00 alpha-beta T2 = 0.3832620705D+00 E2= -0.1079793080D+01 beta-beta T2 = 0.7256210654D-01 E2= -0.1955577808D+00 ANorm= 0.1236279209D+01 E2 = -0.1470908642D+01 EUMP2 = -0.45698342139956D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101873 -0.000081993 0.000018453 2 6 -0.000031539 0.000087719 0.000049244 3 6 -0.000034597 -0.000081104 -0.000010534 4 6 0.000000410 0.000032334 -0.000013411 5 6 -0.000008135 -0.000065405 -0.000109281 6 6 0.000006927 0.000088528 0.000059288 7 1 0.000004176 -0.000024226 -0.000022208 8 1 0.000006067 0.000014892 -0.000014694 9 1 -0.000038129 -0.000001962 0.000012015 10 1 -0.000002023 -0.000027431 -0.000010154 11 6 -0.000075478 0.000018036 -0.000025786 12 7 -0.000009803 0.000004738 -0.000010944 13 7 0.000088158 0.000103320 0.000116986 14 6 0.000008883 -0.000016414 -0.000062228 15 1 0.000003862 0.000030585 0.000004607 16 1 -0.000008576 -0.000021746 0.000005418 17 1 0.000007878 -0.000010371 -0.000001233 18 6 -0.000050099 -0.000052721 -0.000043403 19 1 -0.000016205 -0.000031828 -0.000002726 20 1 0.000017245 0.000025810 0.000011660 21 1 0.000029107 0.000009237 0.000048934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116986 RMS 0.000044946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109341 RMS 0.000029636 Search for a local minimum. Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 Trust test= 1.35D+00 RLast= 1.71D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00201 0.00332 0.00644 0.01015 0.01201 Eigenvalues --- 0.01956 0.02031 0.02071 0.02078 0.02098 Eigenvalues --- 0.02107 0.02149 0.02575 0.07093 0.07388 Eigenvalues --- 0.07695 0.08144 0.14837 0.15681 0.15991 Eigenvalues --- 0.16042 0.16088 0.16127 0.16378 0.16484 Eigenvalues --- 0.16693 0.19033 0.22061 0.22952 0.23251 Eigenvalues --- 0.23409 0.24424 0.24962 0.24994 0.25078 Eigenvalues --- 0.34998 0.35666 0.36587 0.37056 0.37116 Eigenvalues --- 0.37204 0.37225 0.37231 0.37311 0.37395 Eigenvalues --- 0.37560 0.38609 0.38755 0.40834 0.42982 Eigenvalues --- 0.43162 0.45115 0.45489 0.47074 0.54826 Eigenvalues --- 0.64740 1.342861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.51525583D-07. Quartic linear search produced a step of 0.62456. Iteration 1 RMS(Cart)= 0.00136366 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64858 -0.00002 -0.00005 0.00001 -0.00004 2.64854 R2 2.64853 0.00000 0.00001 0.00001 0.00001 2.64854 R3 2.70696 0.00009 -0.00006 0.00015 0.00010 2.70706 R4 2.62522 0.00000 0.00000 -0.00002 -0.00002 2.62520 R5 2.05478 0.00000 0.00001 0.00000 0.00001 2.05478 R6 2.67030 0.00005 0.00003 0.00008 0.00010 2.67040 R7 2.04795 -0.00002 0.00002 -0.00003 -0.00001 2.04794 R8 2.67036 0.00005 0.00015 -0.00002 0.00013 2.67049 R9 2.62822 0.00011 -0.00034 0.00003 -0.00031 2.62791 R10 2.62530 -0.00003 -0.00006 -0.00002 -0.00008 2.62522 R11 2.04796 -0.00004 0.00000 -0.00002 -0.00003 2.04794 R12 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R13 2.23742 0.00001 -0.00009 0.00004 -0.00005 2.23737 R14 2.75172 -0.00005 -0.00001 -0.00015 -0.00017 2.75155 R15 2.75181 -0.00005 0.00018 -0.00027 -0.00009 2.75173 R16 2.06117 0.00001 -0.00003 0.00002 -0.00002 2.06115 R17 2.06435 0.00002 0.00002 0.00007 0.00010 2.06444 R18 2.07909 -0.00001 -0.00006 0.00000 -0.00006 2.07904 R19 2.06118 -0.00001 -0.00014 0.00005 -0.00009 2.06109 R20 2.07899 0.00002 -0.00002 0.00004 0.00002 2.07900 R21 2.06457 -0.00004 0.00006 -0.00006 0.00000 2.06457 A1 2.07717 0.00001 0.00005 -0.00002 0.00003 2.07721 A2 2.10295 0.00000 -0.00005 0.00002 -0.00003 2.10292 A3 2.10302 0.00000 -0.00001 -0.00001 -0.00003 2.10299 A4 2.10301 -0.00001 0.00003 -0.00004 -0.00001 2.10300 A5 2.08998 -0.00001 0.00000 -0.00002 -0.00002 2.08995 A6 2.09020 0.00001 -0.00003 0.00006 0.00003 2.09023 A7 2.11676 0.00002 -0.00006 0.00005 -0.00001 2.11675 A8 2.06003 0.00000 0.00011 0.00001 0.00011 2.06014 A9 2.10635 -0.00002 -0.00006 -0.00007 -0.00013 2.10623 A10 2.04967 -0.00004 0.00003 -0.00004 -0.00002 2.04965 A11 2.11668 -0.00005 0.00008 -0.00018 -0.00009 2.11658 A12 2.11619 0.00009 -0.00012 0.00020 0.00008 2.11627 A13 2.11682 0.00001 -0.00002 -0.00001 -0.00003 2.11680 A14 2.10623 0.00001 -0.00020 0.00008 -0.00012 2.10611 A15 2.06009 -0.00001 0.00021 -0.00008 0.00013 2.06022 A16 2.10291 0.00002 -0.00003 0.00005 0.00002 2.10293 A17 2.09003 -0.00002 0.00002 -0.00006 -0.00004 2.08999 A18 2.09024 0.00000 0.00002 0.00000 0.00002 2.09026 A19 2.05505 -0.00004 0.00036 -0.00005 0.00031 2.05535 A20 2.05441 0.00009 0.00018 0.00038 0.00056 2.05497 A21 2.01986 -0.00005 0.00080 -0.00001 0.00079 2.02065 A22 1.89330 -0.00001 0.00013 -0.00012 0.00001 1.89330 A23 1.92738 0.00001 -0.00001 0.00009 0.00008 1.92746 A24 1.97080 0.00000 0.00000 -0.00002 -0.00002 1.97078 A25 1.87426 0.00001 -0.00007 0.00016 0.00009 1.87435 A26 1.89808 -0.00001 0.00005 -0.00013 -0.00007 1.89801 A27 1.89740 0.00000 -0.00010 0.00003 -0.00008 1.89733 A28 1.89370 -0.00007 -0.00002 -0.00023 -0.00025 1.89345 A29 1.97039 0.00004 -0.00016 0.00021 0.00005 1.97044 A30 1.92727 0.00005 0.00004 0.00011 0.00015 1.92742 A31 1.89786 0.00001 -0.00001 0.00000 -0.00001 1.89785 A32 1.87484 -0.00002 0.00032 -0.00024 0.00007 1.87491 A33 1.89722 -0.00001 -0.00014 0.00012 -0.00002 1.89720 A34 3.14143 0.00001 0.00006 0.00004 0.00010 3.14153 A35 3.14272 0.00000 0.00004 -0.00004 0.00000 3.14272 D1 -0.00638 -0.00001 -0.00075 -0.00068 -0.00143 -0.00781 D2 3.13290 0.00001 0.00072 0.00017 0.00089 3.13380 D3 -3.13800 0.00001 0.00033 0.00027 0.00060 -3.13740 D4 0.00129 0.00003 0.00180 0.00112 0.00292 0.00421 D5 0.00632 0.00002 0.00057 0.00078 0.00135 0.00767 D6 -3.13305 0.00000 -0.00031 -0.00018 -0.00049 -3.13354 D7 3.13794 -0.00001 -0.00051 -0.00017 -0.00068 3.13725 D8 -0.00143 -0.00003 -0.00139 -0.00113 -0.00252 -0.00395 D9 0.00118 0.00002 0.00142 0.00082 0.00224 0.00342 D10 3.13240 0.00000 -0.00014 0.00025 0.00011 3.13251 D11 -3.13810 0.00000 -0.00005 -0.00003 -0.00008 -3.13818 D12 -0.00689 -0.00002 -0.00160 -0.00061 -0.00221 -0.00910 D13 0.00401 -0.00002 -0.00183 -0.00101 -0.00284 0.00117 D14 -3.09949 -0.00002 -0.00149 -0.00030 -0.00179 -3.10128 D15 -3.12693 0.00000 -0.00024 -0.00042 -0.00066 -3.12758 D16 0.05276 0.00000 0.00011 0.00028 0.00039 0.05315 D17 -0.00407 0.00002 0.00165 0.00111 0.00275 -0.00132 D18 3.12749 0.00000 0.00130 -0.00020 0.00110 3.12859 D19 3.09944 0.00002 0.00131 0.00039 0.00170 3.10114 D20 -0.05218 0.00000 0.00096 -0.00091 0.00005 -0.05214 D21 -0.31547 0.00001 0.00251 -0.00100 0.00151 -0.31396 D22 -2.86597 0.00001 -0.00007 -0.00155 -0.00162 -2.86759 D23 2.86567 0.00001 0.00286 -0.00026 0.00260 2.86827 D24 0.31516 0.00001 0.00029 -0.00081 -0.00052 0.31464 D25 -0.00106 -0.00002 -0.00106 -0.00102 -0.00207 -0.00314 D26 3.13831 0.00000 -0.00018 -0.00005 -0.00023 3.13807 D27 -3.13288 0.00000 -0.00071 0.00026 -0.00046 -3.13334 D28 0.00649 0.00002 0.00017 0.00122 0.00138 0.00787 D29 -3.13519 0.00000 -0.00082 0.00180 0.00098 -3.13421 D30 1.09841 -0.00002 -0.00080 0.00163 0.00083 1.09924 D31 -1.03005 -0.00002 -0.00066 0.00155 0.00088 -1.02916 D32 -0.57316 0.00004 0.00150 0.00247 0.00398 -0.56918 D33 -2.62274 0.00003 0.00152 0.00230 0.00382 -2.61892 D34 1.53198 0.00003 0.00166 0.00222 0.00388 1.53586 D35 3.13063 0.00001 -0.00201 0.00191 -0.00009 3.13053 D36 1.02575 0.00002 -0.00188 0.00193 0.00006 1.02581 D37 -1.10210 -0.00003 -0.00161 0.00154 -0.00007 -1.10217 D38 0.56838 0.00001 -0.00439 0.00139 -0.00300 0.56537 D39 -1.53650 0.00002 -0.00426 0.00141 -0.00285 -1.53935 D40 2.61884 -0.00003 -0.00399 0.00102 -0.00298 2.61586 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004385 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-4.951428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071921 -0.014007 -0.019969 2 6 0 -0.070781 -0.572228 1.265614 3 6 0 1.079790 -0.547779 2.043725 4 6 0 2.274229 0.039507 1.569064 5 6 0 2.252812 0.602267 0.272969 6 6 0 1.102291 0.577678 -0.505226 7 1 0 -0.977298 -1.027819 1.656741 8 1 0 1.033665 -0.983182 3.035065 9 1 0 3.136036 1.076823 -0.138326 10 1 0 1.112572 1.021030 -1.498023 11 6 0 -1.259856 -0.034709 -0.820272 12 7 0 -2.241529 -0.052428 -1.481917 13 7 0 3.438813 0.021962 2.328861 14 6 0 3.314468 -0.245900 3.754655 15 1 0 4.309696 -0.216584 4.199992 16 1 0 2.911731 -1.247720 3.920843 17 1 0 2.673480 0.482604 4.273121 18 6 0 4.511463 0.929388 1.946267 19 1 0 5.339841 0.799210 2.643716 20 1 0 4.203055 1.985383 1.956974 21 1 0 4.881997 0.682766 0.948525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401548 0.000000 3 C 2.422847 1.389197 0.000000 4 C 2.834134 2.442412 1.413115 0.000000 5 C 2.422806 2.786371 2.415402 1.413160 0.000000 6 C 1.401549 2.415420 2.786452 2.442488 1.389205 7 H 2.158444 1.087344 2.147512 3.423347 3.873709 8 H 3.390406 2.125945 1.083724 2.175788 3.410153 9 H 3.390415 3.869637 3.410107 2.175757 1.083722 10 H 2.158465 3.402423 3.873786 3.423428 2.147539 11 C 1.432516 2.460436 3.733586 4.266637 3.733597 12 N 2.616479 3.539952 4.868951 5.450597 4.869019 13 N 4.224163 3.714944 2.443542 1.390631 2.443368 14 C 5.076337 4.214466 2.830582 2.437286 3.737464 15 H 6.086680 5.284471 3.897623 3.336238 4.508081 16 H 5.094530 4.049927 2.714682 2.755763 4.142900 17 H 5.120008 4.205798 2.927754 2.769054 4.023991 18 C 5.075775 4.869815 3.737365 2.437085 2.829919 19 H 6.086355 5.749334 4.508038 3.336166 3.897304 20 H 5.116765 5.028421 4.022340 2.767178 2.924437 21 H 5.095565 5.119138 4.143728 2.756684 2.715783 6 7 8 9 10 6 C 0.000000 7 H 3.402413 0.000000 8 H 3.869710 2.438389 0.000000 9 H 2.126002 4.956945 4.328279 0.000000 10 H 1.087342 4.303241 4.957013 2.438503 0.000000 11 C 2.460489 2.683599 4.585135 4.585239 2.683718 12 N 3.540069 3.521482 5.656529 5.656735 3.521727 13 N 3.714863 4.588663 2.700700 2.700262 4.588527 14 C 4.870174 4.840651 2.502690 4.115427 5.834731 15 H 5.749554 5.922713 3.560492 4.676685 6.649862 16 H 5.118227 4.505448 2.093255 4.683019 6.143966 17 H 5.030932 4.738671 2.523947 4.475256 6.002703 18 C 4.213784 5.834465 4.115639 2.501812 4.839834 19 H 5.284103 6.649692 4.676883 3.559997 5.922247 20 H 4.202237 6.000465 4.474337 2.520772 4.734772 21 H 4.051002 6.144837 4.683876 2.094017 4.506506 11 12 13 14 15 11 C 0.000000 12 N 1.183963 0.000000 13 N 5.656655 6.840603 0.000000 14 C 6.472944 7.637291 1.456057 0.000000 15 H 7.500402 8.673498 2.077612 1.090716 0.000000 16 H 6.430530 7.561390 2.103406 1.092456 1.759395 17 H 6.456114 7.587097 2.139644 1.100178 1.780846 18 C 6.472352 7.636708 1.456151 2.466651 2.536383 19 H 7.500042 8.673137 2.077777 2.535464 2.124861 20 H 6.452694 7.583621 2.139482 2.999978 3.145021 21 H 6.431623 7.562552 2.103513 3.345734 3.421753 16 17 18 19 20 16 H 0.000000 17 H 1.781821 0.000000 18 C 3.346326 2.998674 0.000000 19 H 3.422967 3.140809 1.090684 0.000000 20 H 3.997156 3.156339 1.100162 1.780703 0.000000 21 H 4.055046 3.996317 1.092523 1.759787 1.781781 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906622 0.000023 -0.007351 2 6 0 -1.195789 -1.207711 -0.028093 3 6 0 0.192498 -1.207800 -0.078399 4 6 0 0.925800 -0.000154 -0.105851 5 6 0 0.192581 1.207602 -0.078689 6 6 0 -1.195718 1.207709 -0.028552 7 1 0 -1.735097 -2.151593 -0.004642 8 1 0 0.701961 -2.164289 -0.084192 9 1 0 0.702215 2.163990 -0.085651 10 1 0 -1.734931 2.151648 -0.005222 11 6 0 -3.338001 0.000023 0.049700 12 7 0 -4.521051 -0.000052 0.096197 13 7 0 2.312959 -0.000011 -0.204051 14 6 0 3.015992 -1.233186 0.120178 15 1 0 4.086607 -1.062436 0.000638 16 1 0 2.732513 -2.027678 -0.573999 17 1 0 2.825386 -1.577577 1.147532 18 6 0 3.015336 1.233464 0.120882 19 1 0 4.086280 1.062420 0.005060 20 1 0 2.821550 1.578760 1.147319 21 1 0 2.733705 2.027369 -0.574824 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715512 0.5764013 0.4989202 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4118991201 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512528842 A.U. after 10 cycles Convg = 0.4993D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10807515D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7255974395D-01 E2= -0.1955556632D+00 alpha-beta T2 = 0.3832517040D+00 E2= -0.1079781851D+01 beta-beta T2 = 0.7255974395D-01 E2= -0.1955556632D+00 ANorm= 0.1236273106D+01 E2 = -0.1470893178D+01 EUMP2 = -0.45698342201969D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040969 -0.000021827 0.000012086 2 6 -0.000006001 0.000003648 0.000023288 3 6 -0.000016088 -0.000005336 0.000010557 4 6 -0.000042083 0.000003433 -0.000058584 5 6 0.000007311 -0.000047408 -0.000021000 6 6 0.000009101 0.000038651 0.000019986 7 1 -0.000001008 0.000003404 -0.000007687 8 1 -0.000000092 0.000006168 -0.000011372 9 1 -0.000025456 0.000018546 0.000006723 10 1 -0.000003314 -0.000014135 -0.000003699 11 6 0.000012184 0.000006614 0.000012712 12 7 -0.000056896 -0.000000709 -0.000040676 13 7 0.000111078 0.000050049 0.000071194 14 6 0.000009251 -0.000017757 -0.000042870 15 1 -0.000001007 0.000022300 0.000010837 16 1 -0.000009978 -0.000011475 0.000001741 17 1 0.000003359 0.000001194 0.000005128 18 6 -0.000090520 -0.000035225 -0.000023083 19 1 0.000019918 -0.000014783 -0.000004673 20 1 0.000013946 0.000010224 0.000009670 21 1 0.000025330 0.000004424 0.000029721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111078 RMS 0.000029695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099541 RMS 0.000018461 Search for a local minimum. Step number 24 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 24 Trust test= 1.25D+00 RLast= 1.22D-02 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00190 0.00314 0.00654 0.00870 0.01255 Eigenvalues --- 0.01966 0.02028 0.02071 0.02077 0.02097 Eigenvalues --- 0.02109 0.02187 0.02567 0.07090 0.07359 Eigenvalues --- 0.07698 0.07863 0.14857 0.15651 0.16001 Eigenvalues --- 0.16039 0.16103 0.16141 0.16372 0.16480 Eigenvalues --- 0.16704 0.18993 0.22047 0.22934 0.23273 Eigenvalues --- 0.23457 0.24557 0.24959 0.24993 0.25121 Eigenvalues --- 0.35078 0.35680 0.36636 0.37058 0.37118 Eigenvalues --- 0.37201 0.37217 0.37231 0.37291 0.37376 Eigenvalues --- 0.37546 0.38650 0.38814 0.40824 0.43055 Eigenvalues --- 0.43232 0.45110 0.45463 0.47011 0.52879 Eigenvalues --- 0.62524 1.351841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58016466D-07. Quartic linear search produced a step of 0.25680. Iteration 1 RMS(Cart)= 0.00080298 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64854 0.00000 -0.00001 0.00001 0.00000 2.64854 R2 2.64854 0.00000 0.00000 -0.00001 0.00000 2.64854 R3 2.70706 0.00005 0.00003 0.00007 0.00009 2.70715 R4 2.62520 0.00000 0.00000 0.00000 -0.00001 2.62520 R5 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R6 2.67040 0.00002 0.00003 0.00003 0.00005 2.67045 R7 2.04794 -0.00001 0.00000 -0.00002 -0.00002 2.04792 R8 2.67049 0.00000 0.00003 -0.00003 0.00000 2.67049 R9 2.62791 0.00010 -0.00008 0.00017 0.00009 2.62800 R10 2.62522 -0.00001 -0.00002 0.00000 -0.00002 2.62520 R11 2.04794 -0.00002 -0.00001 -0.00002 -0.00003 2.04791 R12 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R13 2.23737 0.00007 -0.00001 0.00004 0.00002 2.23739 R14 2.75155 -0.00002 -0.00004 0.00000 -0.00004 2.75150 R15 2.75173 -0.00005 -0.00002 -0.00014 -0.00017 2.75156 R16 2.06115 0.00000 0.00000 0.00001 0.00000 2.06116 R17 2.06444 0.00001 0.00002 0.00003 0.00005 2.06450 R18 2.07904 0.00000 -0.00002 0.00000 -0.00001 2.07902 R19 2.06109 0.00001 -0.00002 0.00005 0.00002 2.06112 R20 2.07900 0.00001 0.00000 0.00003 0.00003 2.07904 R21 2.06457 -0.00002 0.00000 -0.00005 -0.00005 2.06452 A1 2.07721 0.00000 0.00001 0.00000 0.00001 2.07722 A2 2.10292 0.00001 -0.00001 0.00002 0.00001 2.10293 A3 2.10299 0.00000 -0.00001 -0.00002 -0.00003 2.10296 A4 2.10300 0.00000 0.00000 -0.00003 -0.00003 2.10297 A5 2.08995 -0.00001 -0.00001 -0.00002 -0.00002 2.08993 A6 2.09023 0.00001 0.00001 0.00005 0.00006 2.09028 A7 2.11675 0.00001 0.00000 0.00003 0.00003 2.11678 A8 2.06014 -0.00001 0.00003 0.00000 0.00003 2.06017 A9 2.10623 0.00000 -0.00003 -0.00002 -0.00006 2.10617 A10 2.04965 -0.00002 0.00000 -0.00001 -0.00002 2.04964 A11 2.11658 -0.00002 -0.00002 -0.00012 -0.00014 2.11644 A12 2.11627 0.00004 0.00002 0.00013 0.00015 2.11643 A13 2.11680 0.00000 -0.00001 -0.00001 -0.00001 2.11678 A14 2.10611 0.00001 -0.00003 0.00007 0.00004 2.10615 A15 2.06022 -0.00001 0.00003 -0.00007 -0.00003 2.06019 A16 2.10293 0.00001 0.00001 0.00002 0.00002 2.10296 A17 2.08999 -0.00001 -0.00001 -0.00004 -0.00005 2.08994 A18 2.09026 0.00000 0.00001 0.00002 0.00003 2.09029 A19 2.05535 -0.00002 0.00008 -0.00013 -0.00005 2.05530 A20 2.05497 0.00004 0.00014 0.00011 0.00025 2.05522 A21 2.02065 -0.00001 0.00020 -0.00003 0.00017 2.02082 A22 1.89330 0.00001 0.00000 0.00006 0.00006 1.89336 A23 1.92746 0.00000 0.00002 0.00008 0.00010 1.92755 A24 1.97078 0.00000 0.00000 -0.00005 -0.00005 1.97073 A25 1.87435 0.00001 0.00002 0.00008 0.00010 1.87445 A26 1.89801 -0.00001 -0.00002 -0.00013 -0.00015 1.89786 A27 1.89733 0.00000 -0.00002 -0.00003 -0.00005 1.89728 A28 1.89345 -0.00001 -0.00006 -0.00006 -0.00012 1.89333 A29 1.97044 0.00002 0.00001 0.00021 0.00023 1.97067 A30 1.92742 0.00003 0.00004 0.00005 0.00009 1.92751 A31 1.89785 -0.00001 0.00000 -0.00004 -0.00004 1.89781 A32 1.87491 -0.00003 0.00002 -0.00026 -0.00025 1.87467 A33 1.89720 -0.00001 0.00000 0.00007 0.00006 1.89726 A34 3.14153 0.00000 0.00003 0.00001 0.00003 3.14157 A35 3.14272 0.00000 0.00000 -0.00002 -0.00002 3.14270 D1 -0.00781 -0.00001 -0.00037 -0.00018 -0.00055 -0.00836 D2 3.13380 0.00000 0.00023 -0.00022 0.00001 3.13381 D3 -3.13740 0.00000 0.00015 0.00003 0.00019 -3.13721 D4 0.00421 0.00000 0.00075 0.00000 0.00075 0.00496 D5 0.00767 0.00001 0.00035 0.00027 0.00061 0.00828 D6 -3.13354 0.00000 -0.00013 0.00010 -0.00003 -3.13357 D7 3.13725 0.00000 -0.00018 0.00005 -0.00012 3.13713 D8 -0.00395 -0.00001 -0.00065 -0.00012 -0.00076 -0.00472 D9 0.00342 0.00000 0.00058 -0.00004 0.00054 0.00396 D10 3.13251 0.00000 0.00003 0.00012 0.00015 3.13266 D11 -3.13818 0.00000 -0.00002 -0.00001 -0.00003 -3.13821 D12 -0.00910 0.00000 -0.00057 0.00016 -0.00041 -0.00951 D13 0.00117 0.00000 -0.00073 0.00018 -0.00055 0.00062 D14 -3.10128 0.00000 -0.00046 0.00007 -0.00039 -3.10166 D15 -3.12758 0.00000 -0.00017 0.00001 -0.00016 -3.12774 D16 0.05315 0.00000 0.00010 -0.00009 0.00001 0.05316 D17 -0.00132 0.00000 0.00071 -0.00009 0.00061 -0.00070 D18 3.12859 -0.00001 0.00028 -0.00077 -0.00049 3.12810 D19 3.10114 0.00001 0.00044 0.00000 0.00044 3.10158 D20 -0.05214 -0.00001 0.00001 -0.00068 -0.00067 -0.05280 D21 -0.31396 0.00001 0.00039 -0.00068 -0.00029 -0.31425 D22 -2.86759 0.00001 -0.00041 -0.00058 -0.00099 -2.86858 D23 2.86827 0.00000 0.00067 -0.00078 -0.00011 2.86816 D24 0.31464 0.00000 -0.00013 -0.00068 -0.00082 0.31382 D25 -0.00314 -0.00001 -0.00053 -0.00013 -0.00066 -0.00380 D26 3.13807 0.00000 -0.00006 0.00004 -0.00002 3.13805 D27 -3.13334 0.00001 -0.00012 0.00054 0.00042 -3.13292 D28 0.00787 0.00002 0.00035 0.00070 0.00106 0.00893 D29 -3.13421 0.00001 0.00025 0.00103 0.00128 -3.13293 D30 1.09924 -0.00001 0.00021 0.00086 0.00107 1.10031 D31 -1.02916 -0.00001 0.00023 0.00087 0.00110 -1.02806 D32 -0.56918 0.00002 0.00102 0.00098 0.00200 -0.56718 D33 -2.61892 0.00001 0.00098 0.00081 0.00179 -2.61713 D34 1.53586 0.00001 0.00100 0.00083 0.00182 1.53769 D35 3.13053 0.00001 -0.00002 0.00173 0.00170 3.13224 D36 1.02581 0.00001 0.00001 0.00168 0.00169 1.02750 D37 -1.10217 -0.00002 -0.00002 0.00141 0.00139 -1.10078 D38 0.56537 0.00001 -0.00077 0.00186 0.00109 0.56646 D39 -1.53935 0.00001 -0.00073 0.00181 0.00108 -1.53827 D40 2.61586 -0.00001 -0.00076 0.00154 0.00077 2.61663 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003632 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-1.064750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071913 -0.014289 -0.020047 2 6 0 -0.070712 -0.572477 1.265551 3 6 0 1.079953 -0.548105 2.043519 4 6 0 2.274247 0.039629 1.568964 5 6 0 2.252749 0.602309 0.272836 6 6 0 1.102115 0.577858 -0.505181 7 1 0 -0.977101 -1.028427 1.656548 8 1 0 1.033976 -0.983588 3.034818 9 1 0 3.135667 1.077591 -0.138241 10 1 0 1.112287 1.021149 -1.498004 11 6 0 -1.260019 -0.034679 -0.820190 12 7 0 -2.241794 -0.052113 -1.481713 13 7 0 3.438741 0.022299 2.328992 14 6 0 3.314106 -0.245415 3.754765 15 1 0 4.309064 -0.214662 4.200609 16 1 0 2.912447 -1.247675 3.921097 17 1 0 2.672033 0.482462 4.272756 18 6 0 4.511845 0.928980 1.946239 19 1 0 5.340550 0.797532 2.643080 20 1 0 4.204590 1.985321 1.957770 21 1 0 4.881723 0.682561 0.948231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401548 0.000000 3 C 2.422820 1.389194 0.000000 4 C 2.834136 2.442451 1.413143 0.000000 5 C 2.422813 2.786409 2.415414 1.413160 0.000000 6 C 1.401547 2.415426 2.786423 2.442470 1.389196 7 H 2.158428 1.087341 2.147540 3.423402 3.873744 8 H 3.390388 2.125949 1.083713 2.175769 3.410136 9 H 3.390389 3.869654 3.410121 2.175766 1.083707 10 H 2.158430 3.402406 3.873757 3.423424 2.147546 11 C 1.432565 2.460486 3.733618 4.266687 3.733630 12 N 2.616541 3.540033 4.869012 5.450658 4.869048 13 N 4.224217 3.714960 2.443509 1.390679 2.443515 14 C 5.076194 4.214280 2.830446 2.437269 3.737505 15 H 6.086628 5.284415 3.897612 3.336270 4.508134 16 H 5.095121 4.050563 2.715277 2.756262 4.143363 17 H 5.118999 4.204620 2.926822 2.768542 4.023621 18 C 5.076108 4.870066 3.737530 2.437238 2.830284 19 H 6.086547 5.749459 4.508093 3.336219 3.897523 20 H 5.118464 5.029881 4.023550 2.768232 2.925988 21 H 5.095259 5.118831 4.143387 2.756375 2.715530 6 7 8 9 10 6 C 0.000000 7 H 3.402405 0.000000 8 H 3.869671 2.438457 0.000000 9 H 2.125961 4.956959 4.328264 0.000000 10 H 1.087340 4.303197 4.956973 2.438485 0.000000 11 C 2.460510 2.683619 4.585186 4.585221 2.683662 12 N 3.540086 3.521551 5.656622 5.656698 3.521650 13 N 3.714970 4.588668 2.700536 2.700506 4.588681 14 C 4.870095 4.840463 2.502442 4.115541 5.834705 15 H 5.749527 5.922669 3.560409 4.676793 6.649872 16 H 5.118770 4.506089 2.093773 4.683472 6.144493 17 H 5.030151 4.737459 2.522900 4.475045 6.002055 18 C 4.214143 5.834715 4.115640 2.502200 4.840279 19 H 5.284329 6.649819 4.676797 3.560294 5.922566 20 H 4.203859 6.001944 4.475181 2.521870 4.736490 21 H 4.050778 6.144511 4.683488 2.094082 4.506368 11 12 13 14 15 11 C 0.000000 12 N 1.183976 0.000000 13 N 5.656760 6.840723 0.000000 14 C 6.472808 7.637153 1.456034 0.000000 15 H 7.500367 8.673462 2.077634 1.090717 0.000000 16 H 6.431223 7.562138 2.103478 1.092484 1.759483 17 H 6.454965 7.585868 2.139582 1.100172 1.780747 18 C 6.472726 7.637083 1.456064 2.466688 2.535985 19 H 7.500288 8.673394 2.077623 2.535756 2.124711 20 H 6.454410 7.585318 2.139575 2.999722 3.143432 21 H 6.431387 7.562332 2.103484 3.345923 3.422121 16 17 18 19 20 16 H 0.000000 17 H 1.781808 0.000000 18 C 3.346037 2.999495 0.000000 19 H 3.422263 3.142626 1.090696 0.000000 20 H 3.997067 3.156972 1.100179 1.780701 0.000000 21 H 4.054848 3.996904 1.092498 1.759618 1.781814 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906648 0.000022 -0.007677 2 6 0 -1.195796 -1.207702 -0.028435 3 6 0 0.192481 -1.207723 -0.078878 4 6 0 0.925789 -0.000036 -0.105810 5 6 0 0.192523 1.207691 -0.078675 6 6 0 -1.195761 1.207725 -0.028329 7 1 0 -1.735125 -2.151580 -0.005419 8 1 0 0.702006 -2.164165 -0.084826 9 1 0 0.702099 2.164099 -0.084792 10 1 0 -1.735048 2.151618 -0.005004 11 6 0 -3.338061 0.000016 0.049745 12 7 0 -4.521111 -0.000021 0.096561 13 7 0 2.313019 -0.000048 -0.203698 14 6 0 3.015765 -1.233312 0.120712 15 1 0 4.086529 -1.062412 0.002716 16 1 0 2.733207 -2.027564 -0.574159 17 1 0 2.823948 -1.578204 1.147665 18 6 0 3.015678 1.233376 0.120425 19 1 0 4.086473 1.062298 0.003170 20 1 0 2.823328 1.578768 1.147119 21 1 0 2.733400 2.027285 -0.574974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4714892 0.5763801 0.4989033 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4059733820 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512527730 A.U. after 8 cycles Convg = 0.4065D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10816489D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7255998675D-01 E2= -0.1955556783D+00 alpha-beta T2 = 0.3832536665D+00 E2= -0.1079783052D+01 beta-beta T2 = 0.7255998675D-01 E2= -0.1955556783D+00 ANorm= 0.1236274096D+01 E2 = -0.1470894408D+01 EUMP2 = -0.45698342213797D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005357 -0.000002623 0.000001729 2 6 0.000003421 -0.000010335 0.000006891 3 6 -0.000001538 0.000006549 0.000005787 4 6 -0.000024829 0.000001219 -0.000024639 5 6 0.000006986 -0.000021277 0.000006649 6 6 0.000004480 0.000012367 0.000003576 7 1 -0.000001333 0.000005714 -0.000000695 8 1 -0.000002246 0.000001953 -0.000003930 9 1 -0.000006403 0.000011434 0.000001198 10 1 -0.000000769 -0.000004815 -0.000000958 11 6 0.000021436 0.000002897 0.000015610 12 7 -0.000034912 -0.000002250 -0.000025599 13 7 0.000043547 0.000017832 0.000019099 14 6 0.000004869 -0.000010022 -0.000018295 15 1 0.000000307 0.000009305 0.000003173 16 1 -0.000003523 -0.000003290 -0.000001737 17 1 0.000000211 0.000003215 0.000002968 18 6 -0.000041573 -0.000016647 -0.000000909 19 1 0.000015831 -0.000000757 0.000000721 20 1 0.000002959 -0.000000667 0.000002243 21 1 0.000007721 0.000000198 0.000007117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043547 RMS 0.000013002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043286 RMS 0.000007390 Search for a local minimum. Step number 25 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.11D+00 RLast= 5.76D-03 DXMaxT set to 5.69D-01 Eigenvalues --- 0.00195 0.00315 0.00647 0.00807 0.01261 Eigenvalues --- 0.01978 0.02008 0.02071 0.02073 0.02099 Eigenvalues --- 0.02109 0.02144 0.02527 0.07096 0.07311 Eigenvalues --- 0.07562 0.07706 0.14848 0.15612 0.15992 Eigenvalues --- 0.16024 0.16073 0.16125 0.16335 0.16389 Eigenvalues --- 0.16730 0.19292 0.22058 0.22930 0.23287 Eigenvalues --- 0.23403 0.24517 0.24962 0.24992 0.25091 Eigenvalues --- 0.35083 0.35606 0.36630 0.37061 0.37076 Eigenvalues --- 0.37176 0.37209 0.37231 0.37242 0.37346 Eigenvalues --- 0.37555 0.38648 0.39127 0.40838 0.42179 Eigenvalues --- 0.43200 0.45129 0.45387 0.47047 0.50766 Eigenvalues --- 0.62948 1.335881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.61921458D-08. Quartic linear search produced a step of 0.80089. Iteration 1 RMS(Cart)= 0.00124007 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64854 0.00001 0.00000 0.00002 0.00002 2.64856 R2 2.64854 0.00000 0.00000 0.00000 -0.00001 2.64853 R3 2.70715 0.00002 0.00007 -0.00003 0.00005 2.70720 R4 2.62520 0.00000 -0.00001 -0.00001 -0.00002 2.62518 R5 2.05478 0.00000 -0.00001 0.00000 0.00000 2.05477 R6 2.67045 0.00000 0.00004 -0.00002 0.00003 2.67048 R7 2.04792 0.00000 -0.00002 0.00001 -0.00001 2.04792 R8 2.67049 -0.00001 0.00000 -0.00004 -0.00004 2.67045 R9 2.62800 0.00003 0.00007 -0.00005 0.00002 2.62802 R10 2.62520 0.00000 -0.00001 0.00003 0.00001 2.62521 R11 2.04791 0.00000 -0.00002 0.00001 -0.00001 2.04790 R12 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.23739 0.00004 0.00002 0.00001 0.00003 2.23742 R14 2.75150 -0.00001 -0.00004 0.00001 -0.00002 2.75148 R15 2.75156 -0.00002 -0.00013 -0.00004 -0.00018 2.75139 R16 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R17 2.06450 0.00000 0.00004 0.00000 0.00004 2.06454 R18 2.07902 0.00000 -0.00001 0.00000 -0.00001 2.07901 R19 2.06112 0.00001 0.00002 0.00003 0.00005 2.06116 R20 2.07904 0.00000 0.00003 0.00000 0.00003 2.07906 R21 2.06452 0.00000 -0.00004 0.00001 -0.00002 2.06450 A1 2.07722 0.00000 0.00001 -0.00001 0.00000 2.07722 A2 2.10293 0.00000 0.00001 0.00001 0.00002 2.10295 A3 2.10296 0.00000 -0.00002 0.00000 -0.00002 2.10294 A4 2.10297 0.00000 -0.00003 0.00000 -0.00003 2.10294 A5 2.08993 0.00000 -0.00002 0.00001 0.00000 2.08993 A6 2.09028 0.00000 0.00004 -0.00002 0.00003 2.09031 A7 2.11678 0.00000 0.00002 0.00000 0.00002 2.11680 A8 2.06017 0.00000 0.00002 -0.00001 0.00002 2.06018 A9 2.10617 0.00000 -0.00005 0.00001 -0.00004 2.10613 A10 2.04964 0.00000 -0.00001 0.00002 0.00001 2.04964 A11 2.11644 0.00000 -0.00012 -0.00006 -0.00018 2.11626 A12 2.11643 0.00000 0.00012 0.00004 0.00017 2.11659 A13 2.11678 0.00000 -0.00001 -0.00001 -0.00002 2.11676 A14 2.10615 0.00000 0.00003 0.00004 0.00007 2.10622 A15 2.06019 -0.00001 -0.00003 -0.00003 -0.00006 2.06013 A16 2.10296 0.00000 0.00002 0.00001 0.00002 2.10298 A17 2.08994 0.00000 -0.00004 0.00001 -0.00003 2.08991 A18 2.09029 0.00000 0.00002 -0.00002 0.00000 2.09029 A19 2.05530 0.00000 -0.00004 -0.00002 -0.00006 2.05524 A20 2.05522 0.00001 0.00020 0.00003 0.00024 2.05546 A21 2.02082 0.00000 0.00014 0.00000 0.00014 2.02096 A22 1.89336 0.00000 0.00005 -0.00004 0.00001 1.89337 A23 1.92755 0.00000 0.00008 0.00001 0.00009 1.92764 A24 1.97073 0.00000 -0.00004 -0.00001 -0.00005 1.97067 A25 1.87445 0.00000 0.00008 0.00001 0.00009 1.87454 A26 1.89786 -0.00001 -0.00012 0.00001 -0.00011 1.89775 A27 1.89728 0.00000 -0.00004 0.00002 -0.00002 1.89725 A28 1.89333 0.00001 -0.00010 0.00012 0.00002 1.89335 A29 1.97067 0.00000 0.00018 0.00000 0.00018 1.97085 A30 1.92751 0.00001 0.00007 -0.00012 -0.00004 1.92747 A31 1.89781 0.00000 -0.00003 0.00000 -0.00003 1.89777 A32 1.87467 -0.00001 -0.00020 0.00004 -0.00015 1.87452 A33 1.89726 0.00000 0.00005 -0.00003 0.00002 1.89727 A34 3.14157 0.00000 0.00003 -0.00001 0.00002 3.14159 A35 3.14270 0.00000 -0.00002 0.00000 -0.00001 3.14269 D1 -0.00836 0.00000 -0.00044 0.00007 -0.00037 -0.00872 D2 3.13381 0.00000 0.00001 -0.00014 -0.00013 3.13368 D3 -3.13721 0.00000 0.00015 -0.00013 0.00002 -3.13719 D4 0.00496 0.00000 0.00060 -0.00034 0.00026 0.00522 D5 0.00828 0.00000 0.00049 -0.00006 0.00043 0.00871 D6 -3.13357 0.00000 -0.00002 0.00008 0.00006 -3.13351 D7 3.13713 0.00000 -0.00010 0.00014 0.00005 3.13718 D8 -0.00472 0.00000 -0.00061 0.00028 -0.00033 -0.00505 D9 0.00396 0.00000 0.00043 -0.00020 0.00023 0.00418 D10 3.13266 0.00000 0.00012 0.00006 0.00018 3.13284 D11 -3.13821 0.00000 -0.00002 0.00001 -0.00001 -3.13822 D12 -0.00951 0.00000 -0.00033 0.00028 -0.00005 -0.00956 D13 0.00062 0.00000 -0.00044 0.00030 -0.00014 0.00048 D14 -3.10166 0.00000 -0.00031 0.00026 -0.00005 -3.10171 D15 -3.12774 0.00000 -0.00013 0.00003 -0.00010 -3.12784 D16 0.05316 0.00000 0.00001 -0.00001 0.00000 0.05316 D17 -0.00070 0.00000 0.00049 -0.00028 0.00021 -0.00049 D18 3.12810 -0.00001 -0.00039 -0.00032 -0.00071 3.12738 D19 3.10158 0.00000 0.00035 -0.00025 0.00011 3.10169 D20 -0.05280 -0.00001 -0.00053 -0.00028 -0.00082 -0.05362 D21 -0.31425 0.00000 -0.00023 -0.00083 -0.00106 -0.31531 D22 -2.86858 0.00000 -0.00080 -0.00087 -0.00166 -2.87025 D23 2.86816 0.00000 -0.00009 -0.00087 -0.00096 2.86720 D24 0.31382 0.00000 -0.00065 -0.00091 -0.00156 0.31226 D25 -0.00380 0.00000 -0.00053 0.00017 -0.00036 -0.00416 D26 3.13805 0.00000 -0.00002 0.00003 0.00001 3.13807 D27 -3.13292 0.00000 0.00033 0.00020 0.00054 -3.13238 D28 0.00893 0.00001 0.00085 0.00006 0.00091 0.00984 D29 -3.13293 0.00000 0.00103 0.00079 0.00182 -3.13111 D30 1.10031 0.00000 0.00086 0.00079 0.00165 1.10196 D31 -1.02806 0.00000 0.00088 0.00077 0.00165 -1.02641 D32 -0.56718 0.00001 0.00160 0.00084 0.00244 -0.56473 D33 -2.61713 0.00000 0.00144 0.00084 0.00227 -2.61485 D34 1.53769 0.00000 0.00146 0.00081 0.00227 1.53996 D35 3.13224 0.00000 0.00137 0.00086 0.00223 3.13447 D36 1.02750 0.00000 0.00136 0.00079 0.00215 1.02965 D37 -1.10078 0.00000 0.00111 0.00092 0.00203 -1.09875 D38 0.56646 0.00000 0.00087 0.00083 0.00171 0.56817 D39 -1.53827 0.00000 0.00086 0.00076 0.00162 -1.53665 D40 2.61663 0.00000 0.00062 0.00089 0.00151 2.61814 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004967 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-2.828564D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071914 -0.014482 -0.020098 2 6 0 -0.070571 -0.572999 1.265368 3 6 0 1.080107 -0.548543 2.043297 4 6 0 2.274194 0.039831 1.568970 5 6 0 2.252525 0.602909 0.273038 6 6 0 1.101842 0.578447 -0.504920 7 1 0 -0.976789 -1.029449 1.656172 8 1 0 1.034332 -0.984429 3.034426 9 1 0 3.135032 1.079274 -0.137657 10 1 0 1.111857 1.022035 -1.497612 11 6 0 -1.260038 -0.034904 -0.820260 12 7 0 -2.241814 -0.052344 -1.481812 13 7 0 3.438586 0.022511 2.329173 14 6 0 3.313594 -0.244537 3.755028 15 1 0 4.308264 -0.212040 4.201390 16 1 0 2.913175 -1.247238 3.921842 17 1 0 2.670294 0.482814 4.272223 18 6 0 4.512419 0.927996 1.945986 19 1 0 5.341734 0.794904 2.641828 20 1 0 4.206743 1.984797 1.958543 21 1 0 4.880982 0.681709 0.947473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401558 0.000000 3 C 2.422803 1.389184 0.000000 4 C 2.834133 2.442469 1.413157 0.000000 5 C 2.422833 2.786441 2.415414 1.413141 0.000000 6 C 1.401543 2.415429 2.786394 2.442445 1.389204 7 H 2.158434 1.087339 2.147547 3.423427 3.873774 8 H 3.390383 2.125947 1.083710 2.175758 3.410117 9 H 3.390373 3.869674 3.410142 2.175790 1.083703 10 H 2.158409 3.402400 3.873727 3.423402 2.147555 11 C 1.432590 2.460533 3.733640 4.266709 3.733659 12 N 2.616582 3.540109 4.869062 5.450696 4.869080 13 N 4.224223 3.714902 2.443410 1.390690 2.443623 14 C 5.076038 4.214126 2.830354 2.437225 3.737417 15 H 6.086538 5.284383 3.897639 3.336242 4.508010 16 H 5.096012 4.051443 2.716108 2.756964 4.144065 17 H 5.117718 4.203363 2.925833 2.767798 4.022740 18 C 5.076403 4.870320 3.737700 2.437341 2.830470 19 H 6.086752 5.749682 4.508276 3.336310 3.897594 20 H 5.120454 5.031722 4.025028 2.769370 2.927372 21 H 5.094316 5.117931 4.142584 2.755651 2.714748 6 7 8 9 10 6 C 0.000000 7 H 3.402405 0.000000 8 H 3.869639 2.438487 0.000000 9 H 2.125928 4.956976 4.328269 0.000000 10 H 1.087340 4.303183 4.956942 2.438441 0.000000 11 C 2.460512 2.683667 4.585231 4.585192 2.683619 12 N 3.540092 3.521642 5.656706 5.656659 3.521598 13 N 3.715040 4.588583 2.700323 2.700767 4.588791 14 C 4.869938 4.840317 2.502347 4.115501 5.834558 15 H 5.749379 5.922674 3.560480 4.676675 6.649705 16 H 5.119597 4.506940 2.094427 4.684166 6.145310 17 H 5.028944 4.736230 2.522164 4.474236 6.000873 18 C 4.214399 5.834980 4.115720 2.502329 4.840561 19 H 5.284464 6.650076 4.676951 3.560328 5.922703 20 H 4.205577 6.003842 4.476384 2.522417 4.738168 21 H 4.049939 6.143598 4.682745 2.093778 4.505615 11 12 13 14 15 11 C 0.000000 12 N 1.183992 0.000000 13 N 5.656792 6.840772 0.000000 14 C 6.472659 7.637014 1.456022 0.000000 15 H 7.500289 8.673396 2.077630 1.090717 0.000000 16 H 6.432184 7.563144 2.103548 1.092507 1.759561 17 H 6.453598 7.584465 2.139532 1.100167 1.780670 18 C 6.473064 7.637443 1.455971 2.466708 2.535390 19 H 7.500535 8.673663 2.077574 2.536337 2.124672 20 H 6.456519 7.587481 2.139626 2.999167 3.141140 21 H 6.430439 7.561381 2.103364 3.346192 3.422684 16 17 18 19 20 16 H 0.000000 17 H 1.781808 0.000000 18 C 3.345629 3.000498 0.000000 19 H 3.421503 3.145184 1.090721 0.000000 20 H 3.996738 3.157491 1.100193 1.780710 0.000000 21 H 4.054624 3.997582 1.092485 1.759529 1.781824 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906668 -0.000030 -0.007805 2 6 0 1.195820 1.207701 -0.028943 3 6 0 -0.192448 1.207680 -0.079378 4 6 0 -0.925776 -0.000025 -0.105648 5 6 0 -0.192532 -1.207733 -0.078038 6 6 0 1.195756 -1.207728 -0.027618 7 1 0 1.735166 2.151579 -0.006454 8 1 0 -0.701998 2.164104 -0.085803 9 1 0 -0.702067 -2.164165 -0.082972 10 1 0 1.735060 -2.151603 -0.003935 11 6 0 3.338106 -0.000049 0.049638 12 7 0 4.521172 -0.000058 0.096476 13 7 0 -2.313021 0.000194 -0.203479 14 6 0 -3.015536 1.233384 0.121656 15 1 0 -4.086448 1.062202 0.005432 16 1 0 -2.734205 2.027605 -0.573785 17 1 0 -2.822260 1.578516 1.148250 18 6 0 -3.016008 -1.233322 0.119164 19 1 0 -4.086639 -1.062463 -0.000122 20 1 0 -2.825603 -1.578972 1.146148 21 1 0 -2.732367 -2.027018 -0.575903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715462 0.5763670 0.4988912 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4035266640 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512525553 A.U. after 17 cycles Convg = 0.6244D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10820423D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7256023334D-01 E2= -0.1955560755D+00 alpha-beta T2 = 0.3832550693D+00 E2= -0.1079784419D+01 beta-beta T2 = 0.7256023334D-01 E2= -0.1955560755D+00 ANorm= 0.1236274863D+01 E2 = -0.1470896570D+01 EUMP2 = -0.45698342212297D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010264 0.000005900 -0.000001521 2 6 0.000004814 -0.000010874 -0.000004237 3 6 0.000001287 0.000007938 0.000003394 4 6 -0.000010885 -0.000002483 -0.000000262 5 6 -0.000002362 0.000006446 0.000005881 6 6 0.000005902 -0.000006306 -0.000004328 7 1 -0.000000948 0.000003911 0.000000837 8 1 -0.000000508 -0.000000277 -0.000000208 9 1 0.000002593 -0.000001483 -0.000001407 10 1 -0.000000443 0.000001715 0.000001519 11 6 0.000010335 0.000002197 0.000009382 12 7 -0.000008149 -0.000003012 -0.000007559 13 7 0.000005779 -0.000003493 -0.000001654 14 6 0.000007279 -0.000007648 0.000001149 15 1 -0.000000579 -0.000003158 0.000000751 16 1 -0.000002826 0.000001424 0.000000111 17 1 0.000000638 0.000003699 -0.000002544 18 6 0.000000061 0.000006178 0.000000733 19 1 0.000000082 0.000004089 0.000002464 20 1 -0.000002862 -0.000003138 -0.000003417 21 1 0.000001058 -0.000001624 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010885 RMS 0.000004616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011025 RMS 0.000002755 Search for a local minimum. Step number 26 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 24 26 25 Trust test=-5.30D-01 RLast= 7.57D-03 DXMaxT set to 2.85D-01 Eigenvalues --- 0.00188 0.00314 0.00646 0.00815 0.01186 Eigenvalues --- 0.01955 0.01992 0.02061 0.02073 0.02092 Eigenvalues --- 0.02103 0.02113 0.02544 0.07103 0.07316 Eigenvalues --- 0.07532 0.07754 0.14822 0.15583 0.15973 Eigenvalues --- 0.16021 0.16063 0.16128 0.16341 0.16397 Eigenvalues --- 0.16771 0.19393 0.22068 0.22941 0.23298 Eigenvalues --- 0.23387 0.24612 0.24963 0.24993 0.25092 Eigenvalues --- 0.35122 0.35622 0.36687 0.37064 0.37078 Eigenvalues --- 0.37162 0.37209 0.37231 0.37240 0.37352 Eigenvalues --- 0.37560 0.38738 0.39086 0.40859 0.41615 Eigenvalues --- 0.43273 0.45129 0.45398 0.47105 0.50716 Eigenvalues --- 0.63421 1.321681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29431805D-08. Quartic linear search produced a step of -0.57072. Iteration 1 RMS(Cart)= 0.00095676 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64856 0.00000 -0.00001 0.00000 -0.00001 2.64855 R2 2.64853 0.00000 0.00000 0.00001 0.00002 2.64855 R3 2.70720 0.00000 -0.00003 0.00002 -0.00001 2.70719 R4 2.62518 0.00000 0.00001 0.00001 0.00002 2.62520 R5 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R6 2.67048 0.00000 -0.00002 0.00000 -0.00002 2.67046 R7 2.04792 0.00000 0.00000 -0.00001 0.00000 2.04791 R8 2.67045 0.00000 0.00002 -0.00001 0.00001 2.67046 R9 2.62802 0.00001 -0.00001 0.00005 0.00003 2.62806 R10 2.62521 0.00000 -0.00001 -0.00001 -0.00002 2.62520 R11 2.04790 0.00000 0.00000 0.00000 0.00001 2.04791 R12 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.23742 0.00001 -0.00002 0.00002 0.00000 2.23742 R14 2.75148 0.00000 0.00001 -0.00003 -0.00002 2.75146 R15 2.75139 0.00000 0.00010 -0.00003 0.00007 2.75146 R16 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R17 2.06454 0.00000 -0.00002 0.00001 -0.00002 2.06452 R18 2.07901 0.00000 0.00001 0.00001 0.00002 2.07903 R19 2.06116 0.00000 -0.00003 0.00002 -0.00001 2.06116 R20 2.07906 0.00000 -0.00001 -0.00001 -0.00002 2.07904 R21 2.06450 0.00000 0.00001 0.00000 0.00001 2.06451 A1 2.07722 0.00000 0.00000 -0.00001 0.00000 2.07721 A2 2.10295 0.00000 -0.00001 0.00001 0.00000 2.10295 A3 2.10294 0.00000 0.00001 0.00000 0.00001 2.10295 A4 2.10294 0.00000 0.00001 0.00000 0.00002 2.10296 A5 2.08993 0.00000 0.00000 -0.00001 0.00000 2.08992 A6 2.09031 0.00000 -0.00002 0.00000 -0.00001 2.09030 A7 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11678 A8 2.06018 0.00000 -0.00001 -0.00002 -0.00003 2.06016 A9 2.10613 0.00000 0.00002 0.00002 0.00004 2.10617 A10 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 A11 2.11626 0.00001 0.00010 0.00003 0.00013 2.11640 A12 2.11659 -0.00001 -0.00010 -0.00003 -0.00013 2.11647 A13 2.11676 0.00000 0.00001 0.00001 0.00002 2.11678 A14 2.10622 0.00000 -0.00004 0.00001 -0.00003 2.10619 A15 2.06013 0.00000 0.00003 -0.00001 0.00002 2.06015 A16 2.10298 0.00000 -0.00001 0.00000 -0.00001 2.10297 A17 2.08991 0.00000 0.00002 -0.00001 0.00001 2.08992 A18 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A19 2.05524 0.00000 0.00003 0.00000 0.00004 2.05528 A20 2.05546 -0.00001 -0.00014 0.00001 -0.00013 2.05533 A21 2.02096 0.00000 -0.00008 0.00002 -0.00006 2.02089 A22 1.89337 0.00000 -0.00001 0.00001 0.00000 1.89337 A23 1.92764 0.00000 -0.00005 -0.00001 -0.00006 1.92758 A24 1.97067 -0.00001 0.00003 0.00000 0.00003 1.97070 A25 1.87454 0.00000 -0.00005 0.00004 -0.00001 1.87453 A26 1.89775 0.00000 0.00007 -0.00003 0.00003 1.89778 A27 1.89725 0.00000 0.00001 0.00000 0.00001 1.89727 A28 1.89335 0.00000 -0.00001 0.00001 0.00000 1.89335 A29 1.97085 0.00000 -0.00010 0.00001 -0.00009 1.97076 A30 1.92747 0.00000 0.00002 0.00004 0.00006 1.92753 A31 1.89777 0.00000 0.00002 -0.00001 0.00001 1.89778 A32 1.87452 0.00000 0.00009 -0.00007 0.00002 1.87453 A33 1.89727 0.00000 -0.00001 0.00002 0.00001 1.89728 A34 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 A35 3.14269 0.00000 0.00001 0.00002 0.00003 3.14271 D1 -0.00872 0.00000 0.00021 0.00004 0.00025 -0.00847 D2 3.13368 0.00000 0.00007 -0.00015 -0.00008 3.13360 D3 -3.13719 0.00000 -0.00001 -0.00005 -0.00006 -3.13725 D4 0.00522 0.00000 -0.00015 -0.00024 -0.00039 0.00483 D5 0.00871 0.00000 -0.00025 -0.00001 -0.00025 0.00846 D6 -3.13351 0.00000 -0.00003 0.00002 -0.00001 -3.13352 D7 3.13718 0.00000 -0.00003 0.00008 0.00006 3.13723 D8 -0.00505 0.00000 0.00019 0.00011 0.00030 -0.00475 D9 0.00418 0.00000 -0.00013 -0.00016 -0.00029 0.00390 D10 3.13284 0.00000 -0.00010 -0.00006 -0.00017 3.13268 D11 -3.13822 0.00000 0.00001 0.00004 0.00004 -3.13818 D12 -0.00956 0.00000 0.00003 0.00013 0.00016 -0.00940 D13 0.00048 0.00000 0.00008 0.00023 0.00031 0.00079 D14 -3.10171 0.00000 0.00003 0.00014 0.00017 -3.10154 D15 -3.12784 0.00000 0.00006 0.00013 0.00018 -3.12766 D16 0.05316 0.00000 0.00000 0.00004 0.00004 0.05320 D17 -0.00049 0.00000 -0.00012 -0.00019 -0.00031 -0.00080 D18 3.12738 0.00000 0.00041 -0.00019 0.00022 3.12760 D19 3.10169 0.00000 -0.00006 -0.00010 -0.00016 3.10153 D20 -0.05362 0.00000 0.00047 -0.00010 0.00036 -0.05326 D21 -0.31531 0.00000 0.00061 0.00051 0.00112 -0.31419 D22 -2.87025 0.00000 0.00095 0.00046 0.00141 -2.86883 D23 2.86720 0.00000 0.00055 0.00042 0.00097 2.86817 D24 0.31226 0.00000 0.00089 0.00037 0.00127 0.31353 D25 -0.00416 0.00000 0.00021 0.00008 0.00029 -0.00387 D26 3.13807 0.00000 -0.00001 0.00006 0.00005 3.13811 D27 -3.13238 0.00000 -0.00031 0.00008 -0.00022 -3.13261 D28 0.00984 0.00000 -0.00052 0.00005 -0.00047 0.00937 D29 -3.13111 0.00000 -0.00104 -0.00019 -0.00123 -3.13233 D30 1.10196 0.00000 -0.00094 -0.00024 -0.00118 1.10078 D31 -1.02641 0.00000 -0.00094 -0.00023 -0.00117 -1.02758 D32 -0.56473 0.00000 -0.00139 -0.00015 -0.00154 -0.56628 D33 -2.61485 -0.00001 -0.00130 -0.00019 -0.00149 -2.61634 D34 1.53996 0.00000 -0.00130 -0.00018 -0.00148 1.53848 D35 3.13447 0.00000 -0.00127 -0.00018 -0.00145 3.13301 D36 1.02965 0.00000 -0.00122 -0.00018 -0.00141 1.02824 D37 -1.09875 0.00000 -0.00116 -0.00024 -0.00140 -1.10015 D38 0.56817 0.00000 -0.00097 -0.00022 -0.00120 0.56697 D39 -1.53665 0.00000 -0.00093 -0.00022 -0.00115 -1.53780 D40 2.61814 0.00000 -0.00086 -0.00028 -0.00114 2.61700 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003744 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-4.062388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071934 -0.014370 -0.020073 2 6 0 -0.070729 -0.572477 1.265563 3 6 0 1.079919 -0.547963 2.043556 4 6 0 2.274205 0.039768 1.568967 5 6 0 2.252666 0.602478 0.272865 6 6 0 1.102033 0.577957 -0.505149 7 1 0 -0.977123 -1.028390 1.656589 8 1 0 1.033949 -0.983397 3.034871 9 1 0 3.135419 1.078169 -0.138090 10 1 0 1.112173 1.021220 -1.497984 11 6 0 -1.260006 -0.034927 -0.820299 12 7 0 -2.241744 -0.052498 -1.481904 13 7 0 3.438712 0.022419 2.329028 14 6 0 3.314026 -0.245358 3.754762 15 1 0 4.308897 -0.214021 4.200763 16 1 0 2.912816 -1.247817 3.921068 17 1 0 2.671532 0.482222 4.272655 18 6 0 4.512007 0.928766 1.946230 19 1 0 5.340956 0.796702 2.642696 20 1 0 4.205281 1.985258 1.958242 21 1 0 4.881499 0.682520 0.948045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401551 0.000000 3 C 2.422818 1.389196 0.000000 4 C 2.834140 2.442461 1.413146 0.000000 5 C 2.422825 2.786420 2.415408 1.413148 0.000000 6 C 1.401552 2.415428 2.786410 2.442457 1.389195 7 H 2.158425 1.087339 2.147550 3.423415 3.873752 8 H 3.390380 2.125940 1.083708 2.175771 3.410125 9 H 3.390381 3.869658 3.410127 2.175778 1.083706 10 H 2.158421 3.402399 3.873743 3.423413 2.147551 11 C 1.432585 2.460520 3.733647 4.266711 3.733652 12 N 2.616578 3.540093 4.869065 5.450700 4.869079 13 N 4.224247 3.714975 2.443509 1.390708 2.443559 14 C 5.076166 4.214224 2.830377 2.437257 3.737502 15 H 6.086625 5.284413 3.897610 3.336275 4.508120 16 H 5.095362 4.050843 2.715577 2.756460 4.143522 17 H 5.118664 4.204163 2.926328 2.768314 4.023461 18 C 5.076255 4.870165 3.737570 2.437294 2.830413 19 H 6.086671 5.749564 4.508163 3.336286 3.897609 20 H 5.119259 5.030514 4.023975 2.768668 2.926650 21 H 5.095038 5.118633 4.143217 2.756203 2.715334 6 7 8 9 10 6 C 0.000000 7 H 3.402403 0.000000 8 H 3.869652 2.438462 0.000000 9 H 2.125935 4.956960 4.328270 0.000000 10 H 1.087339 4.303184 4.956954 2.438458 0.000000 11 C 2.460523 2.683648 4.585212 4.585210 2.683643 12 N 3.540109 3.521615 5.656678 5.656688 3.521632 13 N 3.715003 4.588678 2.700512 2.700605 4.588726 14 C 4.870072 4.840395 2.502338 4.115571 5.834699 15 H 5.749506 5.922670 3.560411 4.676800 6.649856 16 H 5.118963 4.506399 2.094135 4.683644 6.144670 17 H 5.029901 4.736922 2.522266 4.474933 6.001866 18 C 4.214291 5.834800 4.115628 2.502340 4.840457 19 H 5.284435 6.649924 4.676844 3.560392 5.922689 20 H 4.204633 6.002531 4.475421 2.522305 4.737318 21 H 4.050564 6.144322 4.683350 2.094045 4.506173 11 12 13 14 15 11 C 0.000000 12 N 1.183993 0.000000 13 N 5.656810 6.840789 0.000000 14 C 6.472808 7.637176 1.456011 0.000000 15 H 7.500388 8.673506 2.077624 1.090719 0.000000 16 H 6.431493 7.562432 2.103487 1.092498 1.759547 17 H 6.454659 7.585589 2.139550 1.100175 1.780698 18 C 6.472907 7.637286 1.456009 2.466681 2.535771 19 H 7.500443 8.673570 2.077603 2.535946 2.124684 20 H 6.455292 7.586250 2.139591 2.999578 3.142685 21 H 6.431163 7.562110 2.103445 3.345981 3.422256 16 17 18 19 20 16 H 0.000000 17 H 1.781815 0.000000 18 C 3.345880 2.999835 0.000000 19 H 3.422011 3.143484 1.090717 0.000000 20 H 3.996990 3.157217 1.100182 1.780703 0.000000 21 H 4.054723 3.997138 1.092490 1.759540 1.781824 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906667 -0.000013 -0.007667 2 6 0 1.195799 1.207704 -0.028396 3 6 0 -0.192484 1.207696 -0.078750 4 6 0 -0.925777 -0.000004 -0.105691 5 6 0 -0.192507 -1.207712 -0.078451 6 6 0 1.195777 -1.207723 -0.028116 7 1 0 1.735121 2.151583 -0.005340 8 1 0 -0.702017 2.164129 -0.084694 9 1 0 -0.702046 -2.164141 -0.084107 10 1 0 1.735088 -2.151601 -0.004766 11 6 0 3.338107 -0.000017 0.049620 12 7 0 4.521178 -0.000002 0.096316 13 7 0 -2.313031 0.000046 -0.203637 14 6 0 -3.015711 1.233351 0.120663 15 1 0 -4.086520 1.062339 0.003231 16 1 0 -2.733462 2.027440 -0.574541 17 1 0 -2.823512 1.578542 1.147448 18 6 0 -3.015829 -1.233330 0.120123 19 1 0 -4.086572 -1.062345 0.002070 20 1 0 -2.824235 -1.578674 1.146978 21 1 0 -2.733125 -2.027283 -0.575040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715822 0.5763666 0.4988915 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4034797558 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512525143 A.U. after 7 cycles Convg = 0.8718D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10816566D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7256036885D-01 E2= -0.1955560341D+00 alpha-beta T2 = 0.3832558130D+00 E2= -0.1079784923D+01 beta-beta T2 = 0.7256036885D-01 E2= -0.1955560341D+00 ANorm= 0.1236275273D+01 E2 = -0.1470896991D+01 EUMP2 = -0.45698342213406D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000648 -0.000000522 -0.000004265 2 6 0.000002618 -0.000002653 0.000003203 3 6 -0.000000214 0.000000152 0.000000540 4 6 -0.000004034 0.000003604 -0.000002749 5 6 0.000003104 -0.000003886 0.000004153 6 6 -0.000001482 0.000002047 0.000000303 7 1 -0.000000294 0.000001365 -0.000000219 8 1 -0.000000028 0.000000060 -0.000000228 9 1 0.000000854 0.000001310 -0.000000086 10 1 0.000000212 -0.000000873 -0.000000125 11 6 0.000006329 0.000003006 0.000007212 12 7 -0.000007300 -0.000001849 -0.000006732 13 7 0.000003750 0.000002202 -0.000001461 14 6 0.000001559 -0.000003020 -0.000001418 15 1 -0.000000476 0.000000230 0.000001014 16 1 -0.000000558 0.000000901 -0.000000876 17 1 0.000000043 0.000001018 0.000001138 18 6 -0.000004658 -0.000004251 0.000002060 19 1 0.000002186 0.000002458 0.000000994 20 1 -0.000001138 -0.000001517 -0.000000872 21 1 0.000000174 0.000000219 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007300 RMS 0.000002643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009842 RMS 0.000001698 Search for a local minimum. Step number 27 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 24 26 27 25 Trust test=-9.64D-02 RLast= 2.49D-03 DXMaxT set to 1.42D-01 Eigenvalues --- 0.00187 0.00308 0.00661 0.00809 0.01136 Eigenvalues --- 0.01895 0.01979 0.02048 0.02072 0.02083 Eigenvalues --- 0.02102 0.02119 0.02546 0.07106 0.07345 Eigenvalues --- 0.07566 0.07837 0.14833 0.15509 0.15969 Eigenvalues --- 0.16017 0.16064 0.16124 0.16360 0.16401 Eigenvalues --- 0.16836 0.19390 0.22047 0.22931 0.23289 Eigenvalues --- 0.23353 0.24721 0.24960 0.24972 0.25061 Eigenvalues --- 0.35106 0.35503 0.36691 0.37044 0.37072 Eigenvalues --- 0.37179 0.37213 0.37231 0.37235 0.37340 Eigenvalues --- 0.37566 0.38698 0.39016 0.40848 0.41465 Eigenvalues --- 0.43299 0.45131 0.45483 0.47156 0.50919 Eigenvalues --- 0.63960 1.301431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.91037075D-08. Quartic linear search produced a step of -0.71625. Iteration 1 RMS(Cart)= 0.00100344 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 0.00000 0.00000 -0.00001 -0.00001 2.64853 R2 2.64855 0.00000 -0.00001 0.00002 0.00001 2.64856 R3 2.70719 0.00000 -0.00003 0.00003 0.00000 2.70719 R4 2.62520 0.00000 0.00000 0.00002 0.00002 2.62522 R5 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R6 2.67046 0.00000 0.00000 -0.00001 -0.00002 2.67044 R7 2.04791 0.00000 0.00001 -0.00001 0.00000 2.04791 R8 2.67046 0.00000 0.00002 0.00000 0.00001 2.67047 R9 2.62806 0.00000 -0.00004 0.00006 0.00002 2.62808 R10 2.62520 0.00000 0.00000 -0.00002 -0.00002 2.62518 R11 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R12 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.23742 0.00001 -0.00002 0.00002 0.00000 2.23742 R14 2.75146 0.00000 0.00003 -0.00005 -0.00002 2.75144 R15 2.75146 0.00000 0.00007 -0.00001 0.00006 2.75152 R16 2.06116 0.00000 0.00000 0.00001 0.00000 2.06116 R17 2.06452 0.00000 -0.00002 0.00000 -0.00002 2.06450 R18 2.07903 0.00000 0.00000 0.00002 0.00002 2.07905 R19 2.06116 0.00000 -0.00003 0.00002 -0.00001 2.06115 R20 2.07904 0.00000 0.00000 -0.00001 -0.00002 2.07902 R21 2.06451 0.00000 0.00001 0.00000 0.00001 2.06452 A1 2.07721 0.00000 0.00001 -0.00001 0.00000 2.07721 A2 2.10295 0.00000 -0.00001 0.00001 0.00000 2.10295 A3 2.10295 0.00000 0.00001 0.00000 0.00001 2.10296 A4 2.10296 0.00000 0.00001 0.00001 0.00001 2.10297 A5 2.08992 0.00000 0.00001 -0.00001 -0.00001 2.08992 A6 2.09030 0.00000 -0.00001 0.00000 -0.00001 2.09029 A7 2.11678 0.00000 -0.00001 -0.00001 -0.00001 2.11677 A8 2.06016 0.00000 0.00001 -0.00003 -0.00002 2.06014 A9 2.10617 0.00000 0.00000 0.00003 0.00003 2.10620 A10 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 A11 2.11640 0.00000 0.00003 0.00010 0.00013 2.11652 A12 2.11647 0.00000 -0.00003 -0.00010 -0.00012 2.11634 A13 2.11678 0.00000 0.00000 0.00001 0.00002 2.11679 A14 2.10619 0.00000 -0.00003 -0.00001 -0.00004 2.10615 A15 2.06015 0.00000 0.00003 0.00000 0.00003 2.06018 A16 2.10297 0.00000 -0.00001 -0.00001 -0.00001 2.10295 A17 2.08992 0.00000 0.00002 -0.00001 0.00000 2.08992 A18 2.09030 0.00000 -0.00001 0.00002 0.00001 2.09031 A19 2.05528 0.00000 0.00002 0.00001 0.00003 2.05531 A20 2.05533 0.00000 -0.00008 -0.00005 -0.00013 2.05521 A21 2.02089 0.00000 -0.00005 -0.00001 -0.00006 2.02083 A22 1.89337 0.00000 -0.00001 0.00000 -0.00001 1.89336 A23 1.92758 0.00000 -0.00002 -0.00005 -0.00007 1.92751 A24 1.97070 0.00000 0.00002 0.00004 0.00006 1.97076 A25 1.87453 0.00000 -0.00006 0.00004 -0.00002 1.87452 A26 1.89778 0.00000 0.00006 -0.00003 0.00002 1.89780 A27 1.89727 0.00000 0.00001 0.00000 0.00001 1.89728 A28 1.89335 0.00000 -0.00001 0.00002 0.00000 1.89335 A29 1.97076 0.00000 -0.00006 -0.00003 -0.00009 1.97067 A30 1.92753 0.00000 -0.00002 0.00009 0.00007 1.92760 A31 1.89778 0.00000 0.00002 -0.00001 0.00000 1.89778 A32 1.87453 0.00000 0.00010 -0.00008 0.00002 1.87455 A33 1.89728 0.00000 -0.00002 0.00001 0.00000 1.89728 A34 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 A35 3.14271 0.00000 -0.00001 0.00002 0.00001 3.14273 D1 -0.00847 0.00000 0.00008 0.00004 0.00012 -0.00835 D2 3.13360 0.00000 0.00015 -0.00013 0.00002 3.13362 D3 -3.13725 0.00000 0.00003 -0.00001 0.00001 -3.13723 D4 0.00483 0.00000 0.00009 -0.00018 -0.00008 0.00474 D5 0.00846 0.00000 -0.00013 0.00000 -0.00013 0.00833 D6 -3.13352 0.00000 -0.00003 -0.00003 -0.00007 -3.13359 D7 3.13723 0.00000 -0.00007 0.00005 -0.00002 3.13721 D8 -0.00475 0.00000 0.00002 0.00001 0.00003 -0.00471 D9 0.00390 0.00000 0.00004 -0.00010 -0.00006 0.00384 D10 3.13268 0.00000 -0.00001 -0.00013 -0.00015 3.13253 D11 -3.13818 0.00000 -0.00002 0.00006 0.00004 -3.13814 D12 -0.00940 0.00000 -0.00008 0.00003 -0.00005 -0.00945 D13 0.00079 0.00000 -0.00012 0.00013 0.00001 0.00080 D14 -3.10154 0.00000 -0.00009 0.00008 -0.00001 -3.10155 D15 -3.12766 0.00000 -0.00006 0.00016 0.00010 -3.12756 D16 0.05320 0.00000 -0.00003 0.00011 0.00008 0.05328 D17 -0.00080 0.00000 0.00007 -0.00009 -0.00002 -0.00082 D18 3.12760 0.00000 0.00035 0.00000 0.00035 3.12795 D19 3.10153 0.00000 0.00004 -0.00003 0.00001 3.10153 D20 -0.05326 0.00000 0.00032 0.00006 0.00038 -0.05288 D21 -0.31419 0.00000 -0.00004 0.00116 0.00112 -0.31307 D22 -2.86883 0.00000 0.00018 0.00124 0.00141 -2.86742 D23 2.86817 0.00000 -0.00001 0.00110 0.00109 2.86926 D24 0.31353 0.00000 0.00021 0.00118 0.00139 0.31491 D25 -0.00387 0.00000 0.00005 0.00003 0.00008 -0.00379 D26 3.13811 0.00000 -0.00004 0.00007 0.00002 3.13814 D27 -3.13261 0.00000 -0.00022 -0.00006 -0.00028 -3.13289 D28 0.00937 0.00000 -0.00032 -0.00002 -0.00034 0.00903 D29 -3.13233 0.00000 -0.00042 -0.00083 -0.00125 -3.13358 D30 1.10078 0.00000 -0.00034 -0.00085 -0.00118 1.09960 D31 -1.02758 0.00000 -0.00035 -0.00084 -0.00119 -1.02877 D32 -0.56628 0.00000 -0.00065 -0.00092 -0.00156 -0.56784 D33 -2.61634 0.00000 -0.00056 -0.00093 -0.00150 -2.61784 D34 1.53848 0.00000 -0.00057 -0.00093 -0.00150 1.53698 D35 3.13301 0.00000 -0.00055 -0.00098 -0.00153 3.13148 D36 1.02824 0.00000 -0.00053 -0.00095 -0.00148 1.02676 D37 -1.10015 0.00000 -0.00045 -0.00102 -0.00147 -1.10161 D38 0.56697 0.00000 -0.00036 -0.00091 -0.00127 0.56570 D39 -1.53780 0.00000 -0.00034 -0.00088 -0.00122 -1.53902 D40 2.61700 0.00000 -0.00026 -0.00095 -0.00121 2.61579 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-1.700975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071931 -0.014299 -0.020055 2 6 0 -0.070874 -0.571953 1.265771 3 6 0 1.079784 -0.547496 2.043766 4 6 0 2.274246 0.039665 1.568937 5 6 0 2.252871 0.601876 0.272609 6 6 0 1.102247 0.577405 -0.505403 7 1 0 -0.977422 -1.027391 1.656993 8 1 0 1.033627 -0.982454 3.035279 9 1 0 3.135889 1.076833 -0.138633 10 1 0 1.112528 1.020261 -1.498418 11 6 0 -1.260021 -0.034791 -0.820255 12 7 0 -2.241775 -0.052318 -1.481838 13 7 0 3.438843 0.022354 2.328883 14 6 0 3.314433 -0.246165 3.754489 15 1 0 4.309495 -0.215953 4.200147 16 1 0 2.912478 -1.248404 3.920259 17 1 0 2.672706 0.481597 4.273094 18 6 0 4.511557 0.929621 1.946511 19 1 0 5.340099 0.798687 2.643669 20 1 0 4.203697 1.985780 1.957903 21 1 0 4.882074 0.683406 0.948693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401544 0.000000 3 C 2.422829 1.389204 0.000000 4 C 2.834141 2.442453 1.413138 0.000000 5 C 2.422814 2.786402 2.415406 1.413154 0.000000 6 C 1.401560 2.415428 2.786426 2.442465 1.389186 7 H 2.158416 1.087339 2.147554 3.423406 3.873735 8 H 3.390376 2.125934 1.083706 2.175781 3.410133 9 H 3.390389 3.869647 3.410113 2.175762 1.083708 10 H 2.158429 3.402400 3.873758 3.423423 2.147549 11 C 1.432585 2.460512 3.733654 4.266712 3.733646 12 N 2.616578 3.540083 4.869070 5.450701 4.869076 13 N 4.224262 3.715040 2.443600 1.390720 2.443489 14 C 5.076259 4.214281 2.830376 2.437278 3.737589 15 H 6.086679 5.284405 3.897555 3.336291 4.508226 16 H 5.094681 4.050220 2.715007 2.755934 4.142942 17 H 5.119578 4.204901 2.926831 2.768851 4.024252 18 C 5.076093 4.869990 3.737432 2.437241 2.830375 19 H 6.086578 5.749425 4.508034 3.336258 3.897644 20 H 5.117971 5.029215 4.022896 2.767931 2.925941 21 H 5.095824 5.119390 4.143876 2.756786 2.715960 6 7 8 9 10 6 C 0.000000 7 H 3.402403 0.000000 8 H 3.869665 2.438444 0.000000 9 H 2.125946 4.956950 4.328266 0.000000 10 H 1.087339 4.303183 4.956966 2.438484 0.000000 11 C 2.460534 2.683631 4.585197 4.585231 2.683660 12 N 3.540121 3.521593 5.656657 5.656717 3.521654 13 N 3.714962 4.588768 2.700685 2.700433 4.588659 14 C 4.870186 4.840436 2.502291 4.115652 5.834831 15 H 5.749614 5.922630 3.560302 4.676928 6.649997 16 H 5.118300 4.505834 2.093800 4.683080 6.143998 17 H 5.030860 4.737559 2.522343 4.475732 6.002888 18 C 4.214182 5.834604 4.115513 2.502390 4.840366 19 H 5.284412 6.649749 4.676700 3.560493 5.922697 20 H 4.203616 6.001145 4.474427 2.522274 4.736424 21 H 4.051262 6.145096 4.683959 2.094331 4.506805 11 12 13 14 15 11 C 0.000000 12 N 1.183993 0.000000 13 N 5.656824 6.840804 0.000000 14 C 6.472912 7.637287 1.455998 0.000000 15 H 7.500451 8.673573 2.077607 1.090721 0.000000 16 H 6.430791 7.561719 2.103417 1.092489 1.759531 17 H 6.455634 7.586596 2.139585 1.100183 1.780723 18 C 6.472727 7.637098 1.456042 2.466650 2.536148 19 H 7.500336 8.673455 2.077632 2.535539 2.124679 20 H 6.453921 7.584839 2.139549 3.000015 3.144277 21 H 6.431976 7.562935 2.103528 3.345757 3.421790 16 17 18 19 20 16 H 0.000000 17 H 1.781822 0.000000 18 C 3.346122 2.999181 0.000000 19 H 3.422515 3.141744 1.090713 0.000000 20 H 3.997253 3.156993 1.100172 1.780695 0.000000 21 H 4.054800 3.996708 1.092495 1.759551 1.781819 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906658 -0.000008 -0.007641 2 6 0 -1.195764 -1.207710 -0.027902 3 6 0 0.192527 -1.207705 -0.078278 4 6 0 0.925783 -0.000005 -0.105783 5 6 0 0.192476 1.207701 -0.079070 6 6 0 -1.195797 1.207719 -0.028724 7 1 0 -1.735064 -2.151589 -0.004369 8 1 0 0.702057 -2.164140 -0.083709 9 1 0 0.702020 2.164125 -0.085498 10 1 0 -1.735130 2.151594 -0.005806 11 6 0 -3.338096 -0.000022 0.049686 12 7 0 -4.521167 -0.000056 0.096407 13 7 0 2.313049 0.000114 -0.203734 14 6 0 3.015852 -1.233323 0.119735 15 1 0 4.086565 -1.062482 0.001165 16 1 0 2.732723 -2.027245 -0.575287 17 1 0 2.824680 -1.578631 1.146682 18 6 0 3.015638 1.233327 0.121247 19 1 0 4.086505 1.062194 0.004581 20 1 0 2.822717 1.578362 1.147947 21 1 0 2.733989 2.027555 -0.574039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715614 0.5763696 0.4988955 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4040120774 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -455.512524329 A.U. after 17 cycles Convg = 0.6243D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10815331D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 12 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 16 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 20 to 23 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 24 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 28 to 31 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 32 to 35 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 36 to 39 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7256051634D-01 E2= -0.1955561053D+00 alpha-beta T2 = 0.3832565012D+00 E2= -0.1079785609D+01 beta-beta T2 = 0.7256051634D-01 E2= -0.1955561053D+00 ANorm= 0.1236275671D+01 E2 = -0.1470897820D+01 EUMP2 = -0.45698342214896D+03 DoAtom=TTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 17 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002165 -0.000001904 -0.000005044 2 6 0.000002046 -0.000001806 0.000004562 3 6 -0.000000758 -0.000000962 -0.000000005 4 6 -0.000001320 0.000004805 -0.000007387 5 6 0.000007249 -0.000010615 0.000004639 6 6 -0.000005848 0.000005687 0.000001744 7 1 -0.000000349 0.000001542 0.000000071 8 1 -0.000000501 0.000000445 -0.000000329 9 1 -0.000000920 0.000005809 0.000001330 10 1 0.000000774 -0.000002220 -0.000000941 11 6 0.000006110 0.000002482 0.000006333 12 7 -0.000006982 -0.000001370 -0.000006396 13 7 0.000002304 0.000005557 0.000001557 14 6 -0.000000249 -0.000001301 -0.000001741 15 1 -0.000000700 0.000003341 0.000002014 16 1 0.000001881 0.000000513 -0.000000896 17 1 -0.000001374 -0.000000780 0.000002277 18 6 -0.000007665 -0.000011039 0.000001438 19 1 0.000004023 0.000000427 -0.000000929 20 1 0.000000608 -0.000000267 0.000001795 21 1 -0.000000494 0.000001656 -0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011039 RMS 0.000003811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009383 RMS 0.000002244 Search for a local minimum. Step number 28 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 20 21 22 23 24 26 27 25 28 Trust test= 6.46D-01 RLast= 3.47D-03 DXMaxT set to 1.42D-01 Eigenvalues --- 0.00176 0.00307 0.00648 0.00804 0.01120 Eigenvalues --- 0.01857 0.01978 0.02044 0.02072 0.02081 Eigenvalues --- 0.02100 0.02118 0.02535 0.07106 0.07349 Eigenvalues --- 0.07594 0.07758 0.14819 0.15425 0.15952 Eigenvalues --- 0.16019 0.16062 0.16129 0.16323 0.16398 Eigenvalues --- 0.16888 0.19270 0.22024 0.22918 0.23283 Eigenvalues --- 0.23353 0.24719 0.24934 0.24959 0.25042 Eigenvalues --- 0.35076 0.35415 0.36678 0.37007 0.37073 Eigenvalues --- 0.37202 0.37224 0.37231 0.37249 0.37335 Eigenvalues --- 0.37563 0.38689 0.38956 0.40839 0.41529 Eigenvalues --- 0.43386 0.45151 0.45562 0.47097 0.50847 Eigenvalues --- 0.63755 1.290421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36303322D-08. Quartic linear search produced a step of -0.18511. Iteration 1 RMS(Cart)= 0.00038136 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64853 0.00000 0.00000 0.00001 0.00001 2.64854 R2 2.64856 0.00000 0.00000 0.00000 -0.00001 2.64856 R3 2.70719 0.00000 -0.00001 0.00001 0.00000 2.70720 R4 2.62522 0.00000 0.00000 0.00000 -0.00001 2.62521 R5 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R6 2.67044 0.00000 0.00000 0.00000 0.00001 2.67045 R7 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R8 2.67047 -0.00001 0.00000 -0.00001 -0.00001 2.67046 R9 2.62808 0.00000 -0.00001 -0.00001 -0.00002 2.62806 R10 2.62518 0.00000 0.00000 0.00001 0.00001 2.62519 R11 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R12 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R13 2.23742 0.00001 -0.00001 0.00001 0.00001 2.23743 R14 2.75144 0.00000 0.00001 -0.00001 0.00000 2.75144 R15 2.75152 -0.00001 0.00001 -0.00006 -0.00005 2.75147 R16 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R17 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R18 2.07905 0.00000 0.00000 0.00000 0.00000 2.07904 R19 2.06115 0.00000 -0.00001 0.00002 0.00001 2.06116 R20 2.07902 0.00000 0.00000 0.00000 0.00001 2.07903 R21 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 A1 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 A2 2.10295 0.00000 0.00000 0.00001 0.00001 2.10295 A3 2.10296 0.00000 0.00000 -0.00001 -0.00001 2.10295 A4 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A5 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A6 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A7 2.11677 0.00000 0.00000 0.00000 0.00000 2.11677 A8 2.06014 0.00000 0.00001 0.00000 0.00001 2.06014 A9 2.10620 0.00000 -0.00001 0.00000 -0.00001 2.10619 A10 2.04964 0.00000 0.00000 0.00001 0.00001 2.04964 A11 2.11652 0.00000 -0.00002 -0.00004 -0.00006 2.11647 A12 2.11634 0.00000 0.00002 0.00003 0.00005 2.11639 A13 2.11679 0.00000 0.00000 -0.00001 -0.00001 2.11678 A14 2.10615 0.00000 0.00000 0.00002 0.00002 2.10617 A15 2.06018 0.00000 0.00000 -0.00002 -0.00001 2.06016 A16 2.10295 0.00000 0.00000 0.00001 0.00001 2.10296 A17 2.08992 0.00000 0.00000 -0.00001 0.00000 2.08991 A18 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A19 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 A20 2.05521 -0.00001 0.00000 0.00007 0.00007 2.05528 A21 2.02083 0.00000 0.00000 0.00008 0.00008 2.02091 A22 1.89336 0.00000 0.00000 0.00001 0.00001 1.89337 A23 1.92751 0.00000 0.00001 0.00001 0.00002 1.92753 A24 1.97076 0.00000 -0.00001 0.00000 -0.00001 1.97075 A25 1.87452 0.00000 -0.00001 0.00003 0.00002 1.87454 A26 1.89780 0.00000 0.00001 -0.00004 -0.00003 1.89777 A27 1.89728 0.00000 0.00000 -0.00001 -0.00001 1.89727 A28 1.89335 0.00000 0.00000 0.00003 0.00002 1.89337 A29 1.97067 0.00000 0.00000 0.00003 0.00003 1.97070 A30 1.92760 0.00000 -0.00002 0.00000 -0.00002 1.92759 A31 1.89778 0.00000 0.00000 -0.00002 -0.00001 1.89777 A32 1.87455 0.00000 0.00002 -0.00004 -0.00002 1.87453 A33 1.89728 0.00000 0.00000 -0.00001 -0.00001 1.89727 A34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 A35 3.14273 0.00000 -0.00001 0.00001 0.00001 3.14274 D1 -0.00835 0.00000 0.00000 -0.00010 -0.00010 -0.00845 D2 3.13362 0.00000 0.00004 -0.00011 -0.00008 3.13354 D3 -3.13723 0.00000 0.00000 -0.00002 -0.00002 -3.13725 D4 0.00474 0.00000 0.00004 -0.00004 0.00000 0.00474 D5 0.00833 0.00000 -0.00001 0.00014 0.00013 0.00846 D6 -3.13359 0.00000 0.00000 0.00002 0.00002 -3.13357 D7 3.13721 0.00000 -0.00001 0.00006 0.00005 3.13726 D8 -0.00471 0.00000 0.00000 -0.00006 -0.00006 -0.00477 D9 0.00384 0.00000 0.00002 0.00001 0.00003 0.00387 D10 3.13253 0.00000 0.00002 0.00002 0.00005 3.13258 D11 -3.13814 0.00000 -0.00001 0.00002 0.00001 -3.13813 D12 -0.00945 0.00000 -0.00001 0.00004 0.00003 -0.00942 D13 0.00080 0.00000 -0.00003 0.00004 0.00001 0.00081 D14 -3.10155 0.00000 -0.00002 0.00006 0.00004 -3.10152 D15 -3.12756 0.00000 -0.00003 0.00003 -0.00001 -3.12756 D16 0.05328 0.00000 -0.00002 0.00004 0.00002 0.05329 D17 -0.00082 0.00000 0.00002 -0.00001 0.00002 -0.00081 D18 3.12795 0.00000 0.00003 -0.00028 -0.00026 3.12770 D19 3.10153 0.00000 0.00001 -0.00002 -0.00001 3.10152 D20 -0.05288 0.00000 0.00001 -0.00030 -0.00028 -0.05316 D21 -0.31307 0.00000 -0.00022 -0.00004 -0.00026 -0.31333 D22 -2.86742 0.00000 -0.00022 -0.00033 -0.00054 -2.86796 D23 2.86926 0.00000 -0.00020 -0.00003 -0.00023 2.86903 D24 0.31491 0.00000 -0.00020 -0.00031 -0.00052 0.31440 D25 -0.00379 0.00000 0.00000 -0.00009 -0.00009 -0.00388 D26 3.13814 0.00000 -0.00002 0.00003 0.00002 3.13815 D27 -3.13289 0.00000 -0.00001 0.00018 0.00018 -3.13271 D28 0.00903 0.00000 -0.00002 0.00030 0.00028 0.00932 D29 -3.13358 0.00000 0.00012 0.00043 0.00056 -3.13303 D30 1.09960 0.00000 0.00013 0.00038 0.00051 1.10011 D31 -1.02877 0.00000 0.00013 0.00039 0.00052 -1.02825 D32 -0.56784 0.00000 0.00012 0.00071 0.00083 -0.56700 D33 -2.61784 0.00000 0.00013 0.00066 0.00079 -2.61705 D34 1.53698 0.00000 0.00013 0.00067 0.00080 1.53778 D35 3.13148 0.00000 0.00014 0.00053 0.00067 3.13215 D36 1.02676 0.00000 0.00014 0.00052 0.00065 1.02741 D37 -1.10161 0.00000 0.00015 0.00050 0.00066 -1.10096 D38 0.56570 0.00000 0.00014 0.00028 0.00042 0.56612 D39 -1.53902 0.00000 0.00014 0.00026 0.00040 -1.53863 D40 2.61579 0.00000 0.00016 0.00024 0.00040 2.61619 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.416845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4015 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4016 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4326 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4131 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4132 -DE/DX = 0.0 ! ! R9 R(4,13) 1.3907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0873 -DE/DX = 0.0 ! ! R13 R(11,12) 1.184 -DE/DX = 0.0 ! ! R14 R(13,14) 1.456 -DE/DX = 0.0 ! ! R15 R(13,18) 1.456 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1002 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0907 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1002 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0155 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.4899 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.4906 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4915 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7435 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.765 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2821 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0371 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6767 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.4355 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2679 -DE/DX = 0.0 ! ! A12 A(5,4,13) 121.2574 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.2833 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.6733 -DE/DX = 0.0 ! ! A15 A(6,5,9) 118.0395 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4904 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.7435 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7661 -DE/DX = 0.0 ! ! A19 A(4,13,14) 117.7605 -DE/DX = 0.0 ! ! A20 A(4,13,18) 117.7547 -DE/DX = 0.0 ! ! A21 A(14,13,18) 115.785 -DE/DX = 0.0 ! ! A22 A(13,14,15) 108.4817 -DE/DX = 0.0 ! ! A23 A(13,14,16) 110.4381 -DE/DX = 0.0 ! ! A24 A(13,14,17) 112.9163 -DE/DX = 0.0 ! ! A25 A(15,14,16) 107.4019 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.7361 -DE/DX = 0.0 ! ! A27 A(16,14,17) 108.7061 -DE/DX = 0.0 ! ! A28 A(13,18,19) 108.4811 -DE/DX = 0.0 ! ! A29 A(13,18,20) 112.9109 -DE/DX = 0.0 ! ! A30 A(13,18,21) 110.4436 -DE/DX = 0.0 ! ! A31 A(19,18,20) 108.735 -DE/DX = 0.0 ! ! A32 A(19,18,21) 107.4037 -DE/DX = 0.0 ! ! A33 A(20,18,21) 108.7061 -DE/DX = 0.0 ! ! A34 L(1,11,12,2,-1) 179.9991 -DE/DX = 0.0 ! ! A35 L(1,11,12,2,-2) 180.065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4787 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.5433 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.7502 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.2718 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4773 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5416 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.7488 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) -0.2701 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2198 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.4808 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.8021 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.5412 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0457 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -177.706 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -179.1958 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) 3.0525 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0471 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) 179.2184 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 177.7048 -DE/DX = 0.0 ! ! D20 D(13,4,5,9) -3.0297 -DE/DX = 0.0 ! ! D21 D(3,4,13,14) -17.9379 -DE/DX = 0.0 ! ! D22 D(3,4,13,18) -164.291 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) 164.3964 -DE/DX = 0.0 ! ! D24 D(5,4,13,18) 18.0433 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.217 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 179.8019 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) -179.5013 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 0.5177 -DE/DX = 0.0 ! ! D29 D(4,13,14,15) -179.5411 -DE/DX = 0.0 ! ! D30 D(4,13,14,16) 63.0024 -DE/DX = 0.0 ! ! D31 D(4,13,14,17) -58.944 -DE/DX = 0.0 ! ! D32 D(18,13,14,15) -32.5347 -DE/DX = 0.0 ! ! D33 D(18,13,14,16) -149.9911 -DE/DX = 0.0 ! ! D34 D(18,13,14,17) 88.0625 -DE/DX = 0.0 ! ! D35 D(4,13,18,19) 179.4206 -DE/DX = 0.0 ! ! D36 D(4,13,18,20) 58.8288 -DE/DX = 0.0 ! ! D37 D(4,13,18,21) -63.1179 -DE/DX = 0.0 ! ! D38 D(14,13,18,19) 32.4122 -DE/DX = 0.0 ! ! D39 D(14,13,18,20) -88.1796 -DE/DX = 0.0 ! ! D40 D(14,13,18,21) 149.8737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071931 -0.014299 -0.020055 2 6 0 -0.070874 -0.571953 1.265771 3 6 0 1.079784 -0.547496 2.043766 4 6 0 2.274246 0.039665 1.568937 5 6 0 2.252871 0.601876 0.272609 6 6 0 1.102247 0.577405 -0.505403 7 1 0 -0.977422 -1.027391 1.656993 8 1 0 1.033627 -0.982454 3.035279 9 1 0 3.135889 1.076833 -0.138633 10 1 0 1.112528 1.020261 -1.498418 11 6 0 -1.260021 -0.034791 -0.820255 12 7 0 -2.241775 -0.052318 -1.481838 13 7 0 3.438843 0.022354 2.328883 14 6 0 3.314433 -0.246165 3.754489 15 1 0 4.309495 -0.215953 4.200147 16 1 0 2.912478 -1.248404 3.920259 17 1 0 2.672706 0.481597 4.273094 18 6 0 4.511557 0.929621 1.946511 19 1 0 5.340099 0.798687 2.643669 20 1 0 4.203697 1.985780 1.957903 21 1 0 4.882074 0.683406 0.948693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401544 0.000000 3 C 2.422829 1.389204 0.000000 4 C 2.834141 2.442453 1.413138 0.000000 5 C 2.422814 2.786402 2.415406 1.413154 0.000000 6 C 1.401560 2.415428 2.786426 2.442465 1.389186 7 H 2.158416 1.087339 2.147554 3.423406 3.873735 8 H 3.390376 2.125934 1.083706 2.175781 3.410133 9 H 3.390389 3.869647 3.410113 2.175762 1.083708 10 H 2.158429 3.402400 3.873758 3.423423 2.147549 11 C 1.432585 2.460512 3.733654 4.266712 3.733646 12 N 2.616578 3.540083 4.869070 5.450701 4.869076 13 N 4.224262 3.715040 2.443600 1.390720 2.443489 14 C 5.076259 4.214281 2.830376 2.437278 3.737589 15 H 6.086679 5.284405 3.897555 3.336291 4.508226 16 H 5.094681 4.050220 2.715007 2.755934 4.142942 17 H 5.119578 4.204901 2.926831 2.768851 4.024252 18 C 5.076093 4.869990 3.737432 2.437241 2.830375 19 H 6.086578 5.749425 4.508034 3.336258 3.897644 20 H 5.117971 5.029215 4.022896 2.767931 2.925941 21 H 5.095824 5.119390 4.143876 2.756786 2.715960 6 7 8 9 10 6 C 0.000000 7 H 3.402403 0.000000 8 H 3.869665 2.438444 0.000000 9 H 2.125946 4.956950 4.328266 0.000000 10 H 1.087339 4.303183 4.956966 2.438484 0.000000 11 C 2.460534 2.683631 4.585197 4.585231 2.683660 12 N 3.540121 3.521593 5.656657 5.656717 3.521654 13 N 3.714962 4.588768 2.700685 2.700433 4.588659 14 C 4.870186 4.840436 2.502291 4.115652 5.834831 15 H 5.749614 5.922630 3.560302 4.676928 6.649997 16 H 5.118300 4.505834 2.093800 4.683080 6.143998 17 H 5.030860 4.737559 2.522343 4.475732 6.002888 18 C 4.214182 5.834604 4.115513 2.502390 4.840366 19 H 5.284412 6.649749 4.676700 3.560493 5.922697 20 H 4.203616 6.001145 4.474427 2.522274 4.736424 21 H 4.051262 6.145096 4.683959 2.094331 4.506805 11 12 13 14 15 11 C 0.000000 12 N 1.183993 0.000000 13 N 5.656824 6.840804 0.000000 14 C 6.472912 7.637287 1.455998 0.000000 15 H 7.500451 8.673573 2.077607 1.090721 0.000000 16 H 6.430791 7.561719 2.103417 1.092489 1.759531 17 H 6.455634 7.586596 2.139585 1.100183 1.780723 18 C 6.472727 7.637098 1.456042 2.466650 2.536148 19 H 7.500336 8.673455 2.077632 2.535539 2.124679 20 H 6.453921 7.584839 2.139549 3.000015 3.144277 21 H 6.431976 7.562935 2.103528 3.345757 3.421790 16 17 18 19 20 16 H 0.000000 17 H 1.781822 0.000000 18 C 3.346122 2.999181 0.000000 19 H 3.422515 3.141744 1.090713 0.000000 20 H 3.997253 3.156993 1.100172 1.780695 0.000000 21 H 4.054800 3.996708 1.092495 1.759551 1.781819 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906658 -0.000008 -0.007641 2 6 0 -1.195764 -1.207710 -0.027902 3 6 0 0.192527 -1.207705 -0.078278 4 6 0 0.925783 -0.000005 -0.105783 5 6 0 0.192476 1.207701 -0.079070 6 6 0 -1.195797 1.207719 -0.028724 7 1 0 -1.735064 -2.151589 -0.004369 8 1 0 0.702057 -2.164140 -0.083709 9 1 0 0.702020 2.164125 -0.085498 10 1 0 -1.735130 2.151594 -0.005806 11 6 0 -3.338096 -0.000022 0.049686 12 7 0 -4.521167 -0.000056 0.096407 13 7 0 2.313049 0.000114 -0.203734 14 6 0 3.015852 -1.233323 0.119735 15 1 0 4.086565 -1.062482 0.001165 16 1 0 2.732723 -2.027245 -0.575287 17 1 0 2.824680 -1.578631 1.146682 18 6 0 3.015638 1.233327 0.121247 19 1 0 4.086505 1.062194 0.004581 20 1 0 2.822717 1.578362 1.147947 21 1 0 2.733989 2.027555 -0.574039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715614 0.5763696 0.4988955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.59538 -15.56982 -11.30663 -11.27512 -11.27335 Alpha occ. eigenvalues -- -11.27332 -11.26923 -11.26760 -11.26720 -11.24582 Alpha occ. eigenvalues -- -11.24581 -1.27618 -1.19644 -1.15635 -1.04270 Alpha occ. eigenvalues -- -1.03777 -0.98446 -0.92534 -0.84588 -0.82758 Alpha occ. eigenvalues -- -0.75430 -0.70356 -0.67348 -0.65497 -0.64249 Alpha occ. eigenvalues -- -0.60848 -0.59905 -0.58063 -0.57440 -0.55464 Alpha occ. eigenvalues -- -0.54818 -0.53775 -0.52975 -0.50438 -0.47351 Alpha occ. eigenvalues -- -0.44086 -0.41205 -0.35681 -0.30041 Alpha virt. eigenvalues -- 0.10261 0.12435 0.21172 0.21369 0.23883 Alpha virt. eigenvalues -- 0.25391 0.25841 0.26809 0.28926 0.30128 Alpha virt. eigenvalues -- 0.31573 0.31614 0.32983 0.33851 0.37739 Alpha virt. eigenvalues -- 0.37839 0.38332 0.40753 0.45920 0.47631 Alpha virt. eigenvalues -- 0.49111 0.52818 0.54379 0.60692 0.65500 Alpha virt. eigenvalues -- 0.68989 0.70641 0.72985 0.73475 0.75531 Alpha virt. eigenvalues -- 0.76561 0.78274 0.78563 0.79860 0.80549 Alpha virt. eigenvalues -- 0.81331 0.81652 0.82179 0.87011 0.87914 Alpha virt. eigenvalues -- 0.88141 0.91632 0.94668 0.95814 0.96614 Alpha virt. eigenvalues -- 0.97810 1.01558 1.03480 1.05500 1.08516 Alpha virt. eigenvalues -- 1.09159 1.09438 1.10524 1.11825 1.12204 Alpha virt. eigenvalues -- 1.12282 1.13731 1.15272 1.15583 1.18825 Alpha virt. eigenvalues -- 1.20274 1.22550 1.23649 1.24877 1.25199 Alpha virt. eigenvalues -- 1.28383 1.30746 1.36669 1.40792 1.42391 Alpha virt. eigenvalues -- 1.42559 1.43763 1.44965 1.52765 1.58426 Alpha virt. eigenvalues -- 1.60976 1.63187 1.63540 1.66878 1.71072 Alpha virt. eigenvalues -- 1.72808 1.74019 1.77644 1.82009 1.82751 Alpha virt. eigenvalues -- 1.84405 1.87378 1.88424 2.05023 2.08342 Alpha virt. eigenvalues -- 2.08752 2.10680 2.12830 2.16093 2.21197 Alpha virt. eigenvalues -- 2.21708 2.25050 2.26006 2.26701 2.28034 Alpha virt. eigenvalues -- 2.29610 2.31407 2.35259 2.38150 2.38808 Alpha virt. eigenvalues -- 2.43549 2.44588 2.45105 2.45263 2.49976 Alpha virt. eigenvalues -- 2.51004 2.56469 2.57375 2.60883 2.61340 Alpha virt. eigenvalues -- 2.62359 2.73486 2.79164 2.82204 2.89472 Alpha virt. eigenvalues -- 2.91665 2.92904 2.94991 2.99881 3.02464 Alpha virt. eigenvalues -- 3.06193 3.11906 3.14497 3.17681 3.19247 Alpha virt. eigenvalues -- 3.25914 3.41702 3.58152 3.61755 3.82431 Alpha virt. eigenvalues -- 4.46246 4.47786 4.51037 4.52239 4.61486 Alpha virt. eigenvalues -- 4.67733 4.71053 4.73742 4.78829 4.98124 Alpha virt. eigenvalues -- 5.21922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927556 0.545943 -0.053019 -0.020977 -0.053018 0.545909 2 C 0.545943 4.834834 0.543918 -0.031383 -0.038134 -0.033508 3 C -0.053019 0.543918 5.018924 0.552692 -0.034743 -0.038133 4 C -0.020977 -0.031383 0.552692 4.418916 0.552657 -0.031384 5 C -0.053018 -0.038134 -0.034743 0.552657 5.018875 0.543972 6 C 0.545909 -0.033508 -0.038133 -0.031384 0.543972 4.834816 7 H -0.030763 0.377910 -0.025551 0.001348 0.000214 0.002206 8 H 0.002081 -0.025712 0.380776 -0.029357 0.002300 0.000288 9 H 0.002081 0.000288 0.002301 -0.029363 0.380770 -0.025707 10 H -0.030763 0.002206 0.000214 0.001349 -0.025551 0.377909 11 C 0.290007 -0.031212 0.003361 0.000238 0.003360 -0.031212 12 N -0.082919 0.000697 -0.000039 0.000005 -0.000039 0.000698 13 N -0.000007 0.003304 -0.059199 0.304663 -0.059219 0.003301 14 C 0.000008 -0.000198 -0.009892 -0.047678 0.002321 -0.000070 15 H 0.000000 0.000005 0.000457 0.003453 -0.000047 0.000002 16 H -0.000009 0.000176 -0.001411 -0.003708 -0.000088 0.000004 17 H -0.000008 -0.000174 0.001936 0.000957 0.000232 -0.000011 18 C 0.000008 -0.000070 0.002320 -0.047655 -0.009904 -0.000199 19 H 0.000000 0.000002 -0.000047 0.003452 0.000458 0.000005 20 H -0.000008 -0.000011 0.000234 0.000954 0.001947 -0.000173 21 H -0.000009 0.000004 -0.000088 -0.003696 -0.001422 0.000175 7 8 9 10 11 12 1 C -0.030763 0.002081 0.002081 -0.030763 0.290007 -0.082919 2 C 0.377910 -0.025712 0.000288 0.002206 -0.031212 0.000697 3 C -0.025551 0.380776 0.002301 0.000214 0.003361 -0.000039 4 C 0.001348 -0.029357 -0.029363 0.001349 0.000238 0.000005 5 C 0.000214 0.002300 0.380770 -0.025551 0.003360 -0.000039 6 C 0.002206 0.000288 -0.025707 0.377909 -0.031212 0.000698 7 H 0.435961 -0.001502 0.000009 -0.000104 0.000688 0.000421 8 H -0.001502 0.459597 -0.000100 0.000009 -0.000104 0.000000 9 H 0.000009 -0.000100 0.459586 -0.001502 -0.000104 0.000000 10 H -0.000104 0.000009 -0.001502 0.435961 0.000688 0.000421 11 C 0.000688 -0.000104 -0.000104 0.000688 4.574995 0.919351 12 N 0.000421 0.000000 0.000000 0.000421 0.919351 6.648090 13 N -0.000061 -0.003584 -0.003582 -0.000061 -0.000004 0.000000 14 C -0.000004 0.000049 -0.000052 0.000001 0.000000 0.000000 15 H 0.000000 0.000177 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 -0.002236 -0.000001 0.000000 0.000000 0.000000 17 H -0.000001 -0.000186 0.000004 0.000000 0.000000 0.000000 18 C 0.000001 -0.000052 0.000056 -0.000004 0.000000 0.000000 19 H 0.000000 0.000001 0.000177 0.000000 0.000000 0.000000 20 H 0.000000 0.000005 -0.000190 -0.000001 0.000000 0.000000 21 H 0.000000 -0.000001 -0.002226 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000007 0.000008 0.000000 -0.000009 -0.000008 0.000008 2 C 0.003304 -0.000198 0.000005 0.000176 -0.000174 -0.000070 3 C -0.059199 -0.009892 0.000457 -0.001411 0.001936 0.002320 4 C 0.304663 -0.047678 0.003453 -0.003708 0.000957 -0.047655 5 C -0.059219 0.002321 -0.000047 -0.000088 0.000232 -0.009904 6 C 0.003301 -0.000070 0.000002 0.000004 -0.000011 -0.000199 7 H -0.000061 -0.000004 0.000000 0.000000 -0.000001 0.000001 8 H -0.003584 0.000049 0.000177 -0.002236 -0.000186 -0.000052 9 H -0.003582 -0.000052 0.000001 -0.000001 0.000004 0.000056 10 H -0.000061 0.000001 0.000000 0.000000 0.000000 -0.000004 11 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 7.230463 0.256126 -0.036655 -0.042603 -0.055006 0.256066 14 C 0.256126 4.955510 0.402541 0.402494 0.390651 -0.050964 15 H -0.036655 0.402541 0.505336 -0.023843 -0.028922 -0.007107 16 H -0.042603 0.402494 -0.023843 0.524241 -0.040394 0.003777 17 H -0.055006 0.390651 -0.028922 -0.040394 0.562263 0.000651 18 C 0.256066 -0.050964 -0.007107 0.003777 0.000651 4.955595 19 H -0.036638 -0.007101 0.002071 0.000215 -0.000084 0.402528 20 H -0.054990 0.000655 -0.000086 -0.000302 0.002233 0.390649 21 H -0.042630 0.003774 0.000216 -0.000013 -0.000302 0.402503 19 20 21 1 C 0.000000 -0.000008 -0.000009 2 C 0.000002 -0.000011 0.000004 3 C -0.000047 0.000234 -0.000088 4 C 0.003452 0.000954 -0.003696 5 C 0.000458 0.001947 -0.001422 6 C 0.000005 -0.000173 0.000175 7 H 0.000000 0.000000 0.000000 8 H 0.000001 0.000005 -0.000001 9 H 0.000177 -0.000190 -0.002226 10 H 0.000000 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 13 N -0.036638 -0.054990 -0.042630 14 C -0.007101 0.000655 0.003774 15 H 0.002071 -0.000086 0.000216 16 H 0.000215 -0.000302 -0.000013 17 H -0.000084 0.002233 -0.000302 18 C 0.402528 0.390649 0.402503 19 H 0.505323 -0.028883 -0.023862 20 H -0.028883 0.562158 -0.040403 21 H -0.023862 -0.040403 0.524296 Mulliken atomic charges: 1 1 C -0.042093 2 C -0.148885 3 C -0.285012 4 C 0.404517 5 C -0.284942 6 C -0.148888 7 H 0.239226 8 H 0.217552 9 H 0.217553 10 H 0.239226 11 C 0.269948 12 N -0.486687 13 N -0.659683 14 C -0.298173 15 H 0.182401 16 H 0.183701 17 H 0.166160 18 C -0.298199 19 H 0.182384 20 H 0.166211 21 H 0.183684 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042093 2 C 0.090340 3 C -0.067460 4 C 0.404517 5 C -0.067389 6 C 0.090338 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.269948 12 N -0.486687 13 N -0.659683 14 C 0.234089 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.234081 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2170.4890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.1239 Y= -0.0001 Z= 0.3864 Tot= 7.1344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3658 YY= -56.8589 ZZ= -69.4273 XY= -0.0010 XZ= 1.9838 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8151 YY= 13.6918 ZZ= 1.1233 XY= -0.0010 XZ= 1.9838 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 197.6946 YYY= 0.0005 ZZZ= 1.6073 XYY= 4.2425 XXY= 0.0019 XXZ= -0.5582 XZZ= 3.8273 YZZ= 0.0003 YYZ= -1.1731 XYZ= 0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3070.2116 YYYY= -441.0709 ZZZZ= -89.4431 XXXY= -0.0132 XXXZ= 22.9275 YYYX= 0.0034 YYYZ= -0.0220 ZZZX= 2.8388 ZZZY= 0.0053 XXYY= -450.4218 XXZZ= -430.6556 YYZZ= -99.5342 XXYZ= 0.0100 YYXZ= -2.5320 ZZXY= -0.0006 N-N= 5.464040120774D+02 E-N=-2.153561335667D+03 KE= 4.543916391486D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,1,A8,2,D7,0 C,1,B10,6,A9,5,D8,0 N,1,B11,6,A10,5,D9,0 N,4,B12,3,A11,2,D10,0 C,13,B13,4,A12,3,D11,0 H,14,B14,13,A13,4,D12,0 H,14,B15,13,A14,4,D13,0 H,14,B16,13,A15,4,D14,0 C,13,B17,4,A16,3,D15,0 H,18,B18,13,A17,4,D16,0 H,18,B19,13,A18,4,D17,0 H,18,B20,13,A19,4,D18,0 Variables: B1=1.40154416 B2=1.38920444 B3=1.41313829 B4=1.41315436 B5=1.40156002 B6=1.08733946 B7=1.08370588 B8=1.08370795 B9=1.08733875 B10=1.43258493 B11=2.61657799 B12=1.39072026 B13=1.45599827 B14=1.09072058 B15=1.09248851 B16=1.10018337 B17=1.4560415 B18=1.09071309 B19=1.10017235 B20=1.09249534 A1=120.49147143 A2=121.28209745 A3=117.43554107 A4=119.01546794 A5=119.74354382 A6=118.03706505 A7=120.67331245 A8=119.74351704 A9=120.49060469 A10=120.49118133 A11=121.26786346 A12=117.76047634 A13=108.48165072 A14=110.43807553 A15=112.91634607 A16=117.75469722 A17=108.48110048 A18=112.91087139 A19=110.44357656 D1=0.21983748 D2=0.04573602 D3=-0.47868629 D4=179.54327915 D5=179.48075521 D6=179.21837004 D7=-179.54163789 D8=179.74877851 D9=179.7655336 D10=-177.70597527 D11=-17.93785012 D12=-179.5411128 D13=63.0024277 D14=-58.94399591 D15=-164.29101704 D16=179.42064712 D17=58.82883265 D18=-63.11787952 1\1\GINC-CLARK\FOpt\RMP2-FC\6-31G(d)\C9H10N2\RGLASER\17-Oct-2006\0\\# opt mp2/6-31G* geom=connectivity\\dmabn at MP2/6-31G*\\0,1\C,-0.071930 5567,-0.0142993491,-0.0200550464\C,-0.0708740229,-0.571952803,1.265770 5836\C,1.0797843767,-0.5474964858,2.0437655227\C,2.2742463087,0.039665 0738,1.568937327\C,2.2528714432,0.6018762408,0.2726090622\C,1.10224714 36,0.5774052516,-0.5054032532\H,-0.9774216401,-1.0273908371,1.65699265 98\H,1.0336270766,-0.9824540985,3.0352794275\H,3.1358887051,1.07683269 33,-0.1386327124\H,1.1125283341,1.0202606501,-1.4984183365\C,-1.260021 2683,-0.0347912532,-0.8202551025\N,-2.2417748772,-0.0523177736,-1.4818 38416\N,3.4388429697,0.0223544891,2.3288832544\C,3.3144333355,-0.24616 51848,3.754488521\H,4.3094947012,-0.2159525924,4.2001469794\H,2.912477 6608,-1.2484042072,3.9202585882\H,2.6727064518,0.4815974707,4.27309393 43\C,4.5115568961,0.9296212726,1.9465108278\H,5.3400990536,0.798686695 8,2.6436686842\H,4.2036971376,1.9857802429,1.9579033615\H,4.8820737855 ,0.6834059234,0.948692556\\Version=IA64L-G03RevD.01\State=1-A\HF=-455. 5125243\MP2=-456.9834221\RMSD=6.243e-09\RMSF=3.811e-06\Thermal=0.\Dipo le=2.1350049,0.2501934,1.5766041\PG=C01 [X(C9H10N2)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 1 hours 36 minutes 5.4 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 17 11:34:30 2006.