Entering Gaussian System, Link 0=g03 Input=butadiene.com Output=butadiene.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-19888.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 19889. 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 16-Oct-2006 ****************************************** %rwf=/scratch/butadiene %int=/scratch/butadiene %d2e=/scratch/butadiene %nosave %mem=100MW %chk=/scratch/butadiene %nproc=4 Will use up to 4 processors via shared memory. Default route: MaxDisk=100GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- butadiene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 C 6 B7 1 A6 3 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 Variables: B1 1.07 B2 1.3552 B3 1.07 B4 1.07 B5 1.54 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 A1 120. A2 120. A3 120. A4 120. A5 119.88653 A6 120.22695 A7 120.22695 A8 119.88653 D1 180. D2 0. D3 180. D4 0. D5 180. D6 0. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.173638 0.000000 -0.677600 4 1 0 1.173638 0.000000 -1.747600 5 1 0 2.100285 0.000000 -0.142600 6 6 0 -1.333679 0.000000 -0.770000 7 1 0 -1.331560 0.000000 -1.839998 8 6 0 -2.509991 0.000000 -0.097054 9 1 0 -2.518468 0.000000 0.972912 10 1 0 -3.433444 0.000000 -0.637550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.271265 3.200178 2.761736 2.506901 3.828671 8 C 2.511867 2.768045 3.729096 4.036512 4.610501 9 H 2.699859 2.520339 4.044235 4.586156 4.751552 10 H 3.492135 3.834614 4.607255 4.738925 5.555819 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001653 -0.771420 0.000000 2 1 0 -0.928874 -1.305425 0.000000 3 6 0 1.171256 -1.450280 0.000000 4 1 0 2.098477 -0.916275 0.000000 5 1 0 1.170108 -2.520279 0.000000 6 6 0 0.000000 0.768579 0.000000 7 1 0 0.928277 1.300746 0.000000 8 6 0 -1.170211 1.452079 0.000000 9 1 0 -2.101634 0.925436 0.000000 10 1 0 -1.162706 2.522052 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.8447318 4.3578365 3.9182622 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 8 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. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4907971356 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 40 8 NBsUse= 48 1.00D-06 NBFU= 40 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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") 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') 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. Keep R1 integrals in memory in canonical form, NReq= 1576682. SCF Done: E(RHF) = -154.051585668 A.U. after 11 cycles Convg = 0.1808D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18935 -11.18904 -11.16948 -11.16934 -1.07520 Alpha occ. eigenvalues -- -0.99787 -0.81049 -0.75923 -0.64040 -0.63682 Alpha occ. eigenvalues -- -0.55048 -0.54983 -0.48868 -0.43227 -0.32062 Alpha virt. eigenvalues -- 0.13023 0.25006 0.28904 0.29975 0.30308 Alpha virt. eigenvalues -- 0.35934 0.36285 0.40041 0.53993 0.54074 Alpha virt. eigenvalues -- 0.57869 0.83560 0.91926 0.96989 0.97725 Alpha virt. eigenvalues -- 1.02067 1.08935 1.09033 1.09960 1.10915 Alpha virt. eigenvalues -- 1.13009 1.31942 1.32440 1.37387 1.38513 Alpha virt. eigenvalues -- 1.42488 1.52598 1.59232 1.64023 1.76872 Alpha virt. eigenvalues -- 1.78236 1.96390 2.15321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205886 0.399284 0.516301 -0.054691 -0.049577 0.341923 2 H 0.399284 0.429006 -0.036709 0.001850 -0.001324 -0.029118 3 C 0.516301 -0.036709 5.229778 0.399768 0.393477 -0.086946 4 H -0.054691 0.001850 0.399768 0.454636 -0.017984 -0.000167 5 H -0.049577 -0.001324 0.393477 -0.017984 0.455735 0.002375 6 C 0.341923 -0.029118 -0.086946 -0.000167 0.002375 5.204614 7 H -0.029376 0.000899 0.001564 0.001713 0.000003 0.399425 8 C -0.086200 0.001562 0.002026 0.000093 -0.000056 0.516886 9 H -0.000158 0.001668 0.000089 0.000006 -0.000001 -0.054190 10 H 0.002371 0.000002 -0.000057 -0.000002 0.000000 -0.049810 7 8 9 10 1 C -0.029376 -0.086200 -0.000158 0.002371 2 H 0.000899 0.001562 0.001668 0.000002 3 C 0.001564 0.002026 0.000089 -0.000057 4 H 0.001713 0.000093 0.000006 -0.000002 5 H 0.000003 -0.000056 -0.000001 0.000000 6 C 0.399425 0.516886 -0.054190 -0.049810 7 H 0.429468 -0.036926 0.001847 -0.001352 8 C -0.036926 5.229164 0.399542 0.393529 9 H 0.001847 0.399542 0.454508 -0.018102 10 H -0.001352 0.393529 -0.018102 0.456290 Mulliken atomic charges: 1 1 C -0.245762 2 H 0.232879 3 C -0.419290 4 H 0.214778 5 H 0.217353 6 C -0.244991 7 H 0.232734 8 C -0.419620 9 H 0.214790 10 H 0.217130 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012883 2 H 0.000000 3 C 0.012840 4 H 0.000000 5 H 0.000000 6 C -0.012257 7 H 0.000000 8 C 0.012300 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 341.2511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0018 Z= 0.0000 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7129 YY= -22.8664 ZZ= -29.6201 XY= 0.4146 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3536 YY= 2.2000 ZZ= -4.5536 XY= 0.4146 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0298 YYY= -0.0263 ZZZ= 0.0000 XYY= 0.0104 XXY= 0.0052 XXZ= 0.0000 XZZ= 0.0013 YZZ= -0.0010 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.5591 YYYY= -241.4531 ZZZZ= -31.4609 XXXY= 69.5959 XXXZ= 0.0000 YYYX= 63.2100 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1202 XXZZ= -36.4499 YYZZ= -57.1881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.1264 N-N= 1.024907971356D+02 E-N=-5.625660447645D+02 KE= 1.534394461674D+02 Symmetry A' KE= 1.495556917095D+02 Symmetry A" KE= 3.883754457904D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012004490 0.000000000 -0.059086048 2 1 -0.006530614 0.000000000 0.001537373 3 6 -0.040537646 0.000000000 0.028924408 4 1 0.004826853 0.000000000 -0.001791240 5 1 0.003852505 0.000000000 -0.003605519 6 6 -0.012303854 0.000000000 0.059038653 7 1 0.006550241 0.000000000 -0.001566622 8 6 0.040504399 0.000000000 -0.028744763 9 1 -0.004433014 0.000000000 0.001735966 10 1 -0.003933360 0.000000000 0.003557791 ------------------------------------------------------------------- Cartesian Forces: Max 0.059086048 RMS 0.020342502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039860084 RMS 0.012802826 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43647624D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04312710 RMS(Int)= 0.00078164 Iteration 2 RMS(Cart)= 0.00139309 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00154 0.00000 0.00398 0.00398 2.02598 R2 2.56096 -0.03935 0.00000 -0.07108 -0.07108 2.48988 R3 2.91018 -0.03986 0.00000 -0.13306 -0.13306 2.77711 R4 2.02201 0.00179 0.00000 0.00463 0.00463 2.02664 R5 2.02201 0.00153 0.00000 0.00397 0.00397 2.02597 R6 2.02201 0.00158 0.00000 0.00409 0.00409 2.02609 R7 2.56096 -0.03954 0.00000 -0.07142 -0.07142 2.48954 R8 2.02201 0.00177 0.00000 0.00458 0.00458 2.02659 R9 2.02201 0.00160 0.00000 0.00413 0.00413 2.02614 A1 2.09440 0.00076 0.00000 0.01292 0.01292 2.10731 A2 2.09440 -0.01245 0.00000 -0.06281 -0.06281 2.03158 A3 2.09440 0.01169 0.00000 0.04990 0.04990 2.14429 A4 2.09440 0.00310 0.00000 0.01780 0.01780 2.11220 A5 2.09440 0.00355 0.00000 0.02037 0.02037 2.11477 A6 2.09440 -0.00666 0.00000 -0.03817 -0.03817 2.05622 A7 2.09241 -0.01215 0.00000 -0.06156 -0.06156 2.03086 A8 2.09836 0.01106 0.00000 0.04719 0.04719 2.14554 A9 2.09241 0.00109 0.00000 0.01437 0.01437 2.10678 A10 2.09836 0.00255 0.00000 0.01461 0.01461 2.11297 A11 2.09241 0.00384 0.00000 0.02202 0.02202 2.11443 A12 2.09241 -0.00639 0.00000 -0.03663 -0.03663 2.05578 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039860 0.000450 NO RMS Force 0.012803 0.000300 NO Maximum Displacement 0.099129 0.001800 NO RMS Displacement 0.043897 0.001200 NO Predicted change in Energy=-7.505732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019803 0.000000 -0.039703 2 1 0 -0.052457 0.000000 1.031903 3 6 0 1.132642 0.000000 -0.678377 4 1 0 1.170540 0.000000 -1.750158 5 1 0 2.062620 0.000000 -0.144956 6 6 0 -1.315603 0.000000 -0.732945 7 1 0 -1.282174 0.000000 -1.804585 8 6 0 -2.468691 0.000000 -0.095801 9 1 0 -2.508761 0.000000 0.975874 10 1 0 -3.397895 0.000000 -0.630743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072104 0.000000 3 C 1.317586 2.080749 0.000000 4 H 2.083884 3.039011 1.072451 0.000000 5 H 2.085081 2.420443 1.072099 1.836432 0.000000 6 C 1.469585 2.170306 2.448853 2.686193 3.429011 7 H 2.169882 3.091581 2.664523 2.453318 3.733901 8 C 2.449530 2.666440 3.648149 3.997612 4.531577 9 H 2.688179 2.456943 3.999545 4.579138 4.706780 10 H 3.429407 3.735820 4.530788 4.703583 5.482081 6 7 8 9 10 6 C 0.000000 7 H 1.072162 0.000000 8 C 1.317408 2.080328 0.000000 9 H 2.084151 3.038991 1.072424 0.000000 10 H 2.084799 2.419541 1.072186 1.836240 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000636 -0.735180 0.000000 2 1 0 -0.961130 -1.211477 0.000000 3 6 0 1.105840 -1.450544 0.000000 4 1 0 2.068960 -0.978790 0.000000 5 1 0 1.073729 -2.522162 0.000000 6 6 0 0.000000 0.734405 0.000000 7 1 0 0.960889 1.210033 0.000000 8 6 0 -1.105430 1.451056 0.000000 9 1 0 -2.069479 0.981268 0.000000 10 1 0 -1.071613 2.522709 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1626246 4.5385531 4.0974836 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 8 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. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7699511538 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 40 8 NBsUse= 48 1.00D-06 NBFU= 40 8 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") 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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 integrals in memory in canonical form, NReq= 1576682. SCF Done: E(RHF) = -154.059156869 A.U. after 10 cycles Convg = 0.5068D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003885272 0.000000000 -0.005935881 2 1 0.000311879 0.000000000 0.002184824 3 6 0.002217745 0.000000000 0.003160065 4 1 0.002528399 0.000000000 -0.001049985 5 1 0.001473383 0.000000000 -0.002129939 6 6 0.004022945 0.000000000 0.005762180 7 1 -0.000314229 0.000000000 -0.002159662 8 6 -0.002468263 0.000000000 -0.003053243 9 1 -0.002457819 0.000000000 0.001070293 10 1 -0.001428768 0.000000000 0.002151348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935881 RMS 0.002364518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005643654 RMS 0.002268064 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.12D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01510 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14893 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16309 0.20418 0.22000 Eigenvalues --- 0.29497 0.37145 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37254 0.53929 0.614871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48308516D-04. Quartic linear search produced a step of 0.00891. Iteration 1 RMS(Cart)= 0.01946779 RMS(Int)= 0.00010525 Iteration 2 RMS(Cart)= 0.00012410 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02598 0.00217 0.00004 0.00601 0.00604 2.03203 R2 2.48988 0.00545 -0.00063 0.00787 0.00724 2.49712 R3 2.77711 0.00055 -0.00119 -0.00225 -0.00343 2.77368 R4 2.02664 0.00114 0.00004 0.00323 0.00327 2.02991 R5 2.02597 0.00022 0.00004 0.00072 0.00075 2.02673 R6 2.02609 0.00215 0.00004 0.00594 0.00598 2.03207 R7 2.48954 0.00564 -0.00064 0.00822 0.00759 2.49713 R8 2.02659 0.00116 0.00004 0.00329 0.00333 2.02992 R9 2.02614 0.00016 0.00004 0.00058 0.00062 2.02675 A1 2.10731 -0.00268 0.00012 -0.01255 -0.01243 2.09488 A2 2.03158 -0.00192 -0.00056 -0.01002 -0.01058 2.02100 A3 2.14429 0.00460 0.00044 0.02257 0.02301 2.16731 A4 2.11220 0.00162 0.00016 0.01071 0.01087 2.12307 A5 2.11477 0.00180 0.00018 0.01194 0.01212 2.12689 A6 2.05622 -0.00342 -0.00034 -0.02265 -0.02299 2.03323 A7 2.03086 -0.00180 -0.00055 -0.00947 -0.01001 2.02085 A8 2.14554 0.00438 0.00042 0.02150 0.02192 2.16746 A9 2.10678 -0.00258 0.00013 -0.01203 -0.01190 2.09488 A10 2.11297 0.00152 0.00013 0.01001 0.01014 2.12311 A11 2.11443 0.00185 0.00020 0.01227 0.01247 2.12690 A12 2.05578 -0.00337 -0.00033 -0.02228 -0.02261 2.03318 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.064454 0.001800 NO RMS Displacement 0.019400 0.001200 NO Predicted change in Energy=-3.277754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016016 0.000000 -0.049841 2 1 0 -0.044991 0.000000 1.025070 3 6 0 1.145448 0.000000 -0.680035 4 1 0 1.204647 0.000000 -1.752584 5 1 0 2.077473 0.000000 -0.149396 6 6 0 -1.319843 0.000000 -0.723918 7 1 0 -1.290700 0.000000 -1.798849 8 6 0 -2.481410 0.000000 -0.093900 9 1 0 -2.540817 0.000000 0.978642 10 1 0 -3.413373 0.000000 -0.624678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075302 0.000000 3 C 1.321417 2.079550 0.000000 4 H 2.095079 3.045810 1.074182 0.000000 5 H 2.095855 2.425742 1.072497 1.825387 0.000000 6 C 1.467768 2.164303 2.465682 2.726024 3.445553 7 H 2.164219 3.086472 2.680776 2.495777 3.750372 8 C 2.465787 2.681088 3.673915 4.042060 4.559221 9 H 2.726242 2.496258 4.042246 4.635526 4.754058 10 H 3.445645 3.750689 4.559156 4.753765 5.511378 6 7 8 9 10 6 C 0.000000 7 H 1.075326 0.000000 8 C 1.321423 2.079577 0.000000 9 H 2.095110 3.045857 1.074185 0.000000 10 H 2.095880 2.425781 1.072512 1.825374 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000069 -0.733932 0.000000 2 1 0 -0.968248 -1.201804 0.000000 3 6 0 1.093107 -1.476300 0.000000 4 1 0 2.073066 -1.036363 0.000000 5 1 0 1.049721 -2.547919 0.000000 6 6 0 0.000000 0.733837 0.000000 7 1 0 0.968273 1.201568 0.000000 8 6 0 -1.093066 1.476376 0.000000 9 1 0 -2.073114 1.036627 0.000000 10 1 0 -1.049529 2.548004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.9354192 4.4693624 4.0479872 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 8 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. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4147611945 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 40 8 NBsUse= 48 1.00D-06 NBFU= 40 8 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") 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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 integrals in memory in canonical form, NReq= 1576682. SCF Done: E(RHF) = -154.059438885 A.U. after 9 cycles Convg = 0.4812D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122790 0.000000000 0.000681532 2 1 0.000665133 0.000000000 0.000406685 3 6 -0.001868961 0.000000000 0.000396526 4 1 0.000267949 0.000000000 -0.000210686 5 1 -0.000173094 0.000000000 0.000010695 6 6 0.000113644 0.000000000 -0.000698042 7 1 -0.000675794 0.000000000 -0.000391685 8 6 0.001870746 0.000000000 -0.000393962 9 1 -0.000261866 0.000000000 0.000208817 10 1 0.000185033 0.000000000 -0.000009881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870746 RMS 0.000571418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001669880 RMS 0.000613197 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.60D-01 RLast= 5.74D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01507 0.01507 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13488 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16647 0.21996 0.23466 Eigenvalues --- 0.29550 0.36637 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37253 0.53929 0.656681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.62176660D-05. Quartic linear search produced a step of -0.11547. Iteration 1 RMS(Cart)= 0.00275680 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00039 -0.00070 0.00187 0.00117 2.03320 R2 2.49712 -0.00165 -0.00084 -0.00138 -0.00222 2.49490 R3 2.77368 -0.00050 0.00040 -0.00175 -0.00135 2.77233 R4 2.02991 0.00023 -0.00038 0.00104 0.00066 2.03057 R5 2.02673 -0.00015 -0.00009 -0.00024 -0.00032 2.02640 R6 2.03207 0.00037 -0.00069 0.00183 0.00114 2.03321 R7 2.49713 -0.00167 -0.00088 -0.00135 -0.00223 2.49490 R8 2.02992 0.00022 -0.00038 0.00105 0.00066 2.03058 R9 2.02675 -0.00016 -0.00007 -0.00029 -0.00036 2.02640 A1 2.09488 -0.00013 0.00144 -0.00358 -0.00214 2.09273 A2 2.02100 0.00124 0.00122 0.00454 0.00576 2.02677 A3 2.16731 -0.00110 -0.00266 -0.00096 -0.00362 2.16369 A4 2.12307 0.00041 -0.00126 0.00394 0.00269 2.12575 A5 2.12689 -0.00030 -0.00140 0.00018 -0.00122 2.12567 A6 2.03323 -0.00011 0.00265 -0.00412 -0.00146 2.03176 A7 2.02085 0.00126 0.00116 0.00474 0.00589 2.02674 A8 2.16746 -0.00113 -0.00253 -0.00123 -0.00376 2.16370 A9 2.09488 -0.00013 0.00137 -0.00351 -0.00213 2.09275 A10 2.12311 0.00041 -0.00117 0.00381 0.00264 2.12575 A11 2.12690 -0.00030 -0.00144 0.00021 -0.00123 2.12567 A12 2.03318 -0.00010 0.00261 -0.00402 -0.00141 2.03177 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.005899 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-1.795866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017193 0.000000 -0.048470 2 1 0 -0.042628 0.000000 1.027153 3 6 0 1.142507 0.000000 -0.679454 4 1 0 1.203359 0.000000 -1.752262 5 1 0 2.074351 0.000000 -0.148844 6 6 0 -1.318725 0.000000 -0.725419 7 1 0 -1.293262 0.000000 -1.801044 8 6 0 -2.478432 0.000000 -0.094449 9 1 0 -2.539288 0.000000 0.978362 10 1 0 -3.410271 0.000000 -0.625062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075924 0.000000 3 C 1.320244 2.077751 0.000000 4 H 2.095866 3.045921 1.074533 0.000000 5 H 2.093952 2.421687 1.072325 1.824713 0.000000 6 C 1.467052 2.167932 2.461660 2.723107 3.441715 7 H 2.167917 3.092375 2.681592 2.497098 3.751078 8 C 2.461668 2.681628 3.667891 4.037812 4.553108 9 H 2.723113 2.497136 4.037816 4.632894 4.749343 10 H 3.441720 3.751112 4.553103 4.749333 5.505259 6 7 8 9 10 6 C 0.000000 7 H 1.075926 0.000000 8 C 1.320244 2.077762 0.000000 9 H 2.095863 3.045928 1.074535 0.000000 10 H 2.093953 2.421706 1.072323 1.824714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.733529 0.000000 2 1 0 -0.966009 -1.207290 0.000000 3 6 0 1.094909 -1.471232 0.000000 4 1 0 2.074758 -1.030191 0.000000 5 1 0 1.054147 -2.542782 0.000000 6 6 0 0.000000 0.733524 0.000000 7 1 0 0.966018 1.207261 0.000000 8 6 0 -1.094906 1.471239 0.000000 9 1 0 -2.074759 1.030201 0.000000 10 1 0 -1.054138 2.542787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8005255 4.4829581 4.0579278 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 8 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. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4842923666 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 40 8 NBsUse= 48 1.00D-06 NBFU= 40 8 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") 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') 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. Keep R1 integrals in memory in canonical form, NReq= 1576682. SCF Done: E(RHF) = -154.059456354 A.U. after 8 cycles Convg = 0.9946D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184824 0.000000000 0.000367914 2 1 0.000016037 0.000000000 -0.000187817 3 6 0.000106995 0.000000000 -0.000223298 4 1 0.000007452 0.000000000 0.000074534 5 1 0.000077731 0.000000000 0.000029683 6 6 0.000186742 0.000000000 -0.000370048 7 1 -0.000018733 0.000000000 0.000189522 8 6 -0.000104440 0.000000000 0.000226536 9 1 -0.000007949 0.000000000 -0.000076230 10 1 -0.000079010 0.000000000 -0.000030796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370048 RMS 0.000136902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225721 RMS 0.000078817 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.73D-01 RLast= 1.19D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01502 0.01502 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13537 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16463 0.21995 0.22335 Eigenvalues --- 0.29491 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.38429 0.53929 0.690521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.17567894D-07. Quartic linear search produced a step of -0.02802. Iteration 1 RMS(Cart)= 0.00015020 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00019 -0.00003 -0.00047 -0.00050 2.03270 R2 2.49490 0.00023 0.00006 0.00028 0.00035 2.49524 R3 2.77233 0.00005 0.00004 0.00010 0.00014 2.77247 R4 2.03057 -0.00007 -0.00002 -0.00018 -0.00020 2.03038 R5 2.02640 0.00008 0.00001 0.00020 0.00021 2.02661 R6 2.03321 -0.00019 -0.00003 -0.00047 -0.00050 2.03270 R7 2.49490 0.00023 0.00006 0.00028 0.00034 2.49524 R8 2.03058 -0.00008 -0.00002 -0.00018 -0.00020 2.03038 R9 2.02640 0.00008 0.00001 0.00020 0.00021 2.02661 A1 2.09273 0.00000 0.00006 -0.00003 0.00003 2.09276 A2 2.02677 0.00003 -0.00016 0.00038 0.00022 2.02698 A3 2.16369 -0.00003 0.00010 -0.00035 -0.00024 2.16344 A4 2.12575 0.00001 -0.00008 0.00011 0.00004 2.12579 A5 2.12567 0.00001 0.00003 -0.00003 0.00000 2.12567 A6 2.03176 -0.00002 0.00004 -0.00008 -0.00004 2.03173 A7 2.02674 0.00003 -0.00017 0.00040 0.00024 2.02698 A8 2.16370 -0.00003 0.00011 -0.00036 -0.00025 2.16345 A9 2.09275 0.00000 0.00006 -0.00005 0.00001 2.09276 A10 2.12575 0.00001 -0.00007 0.00012 0.00004 2.12579 A11 2.12567 0.00001 0.00003 -0.00004 0.00000 2.12567 A12 2.03177 -0.00002 0.00004 -0.00008 -0.00004 2.03173 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.233013D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.3202 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.4671 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0745 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0723 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0759 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.3202 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0745 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0723 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.9048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.1251 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.97 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7967 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7918 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4115 -DE/DX = 0.0 ! ! A7 A(1,6,7) 116.1236 -DE/DX = 0.0 ! ! A8 A(1,6,8) 123.9707 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9057 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.7963 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.7921 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.4116 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017193 0.000000 -0.048470 2 1 0 -0.042628 0.000000 1.027153 3 6 0 1.142507 0.000000 -0.679454 4 1 0 1.203359 0.000000 -1.752262 5 1 0 2.074351 0.000000 -0.148844 6 6 0 -1.318725 0.000000 -0.725419 7 1 0 -1.293262 0.000000 -1.801044 8 6 0 -2.478432 0.000000 -0.094449 9 1 0 -2.539288 0.000000 0.978362 10 1 0 -3.410271 0.000000 -0.625062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075924 0.000000 3 C 1.320244 2.077751 0.000000 4 H 2.095866 3.045921 1.074533 0.000000 5 H 2.093952 2.421687 1.072325 1.824713 0.000000 6 C 1.467052 2.167932 2.461660 2.723107 3.441715 7 H 2.167917 3.092375 2.681592 2.497098 3.751078 8 C 2.461668 2.681628 3.667891 4.037812 4.553108 9 H 2.723113 2.497136 4.037816 4.632894 4.749343 10 H 3.441720 3.751112 4.553103 4.749333 5.505259 6 7 8 9 10 6 C 0.000000 7 H 1.075926 0.000000 8 C 1.320244 2.077762 0.000000 9 H 2.095863 3.045928 1.074535 0.000000 10 H 2.093953 2.421706 1.072323 1.824714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.733529 0.000000 2 1 0 -0.966009 -1.207290 0.000000 3 6 0 1.094909 -1.471232 0.000000 4 1 0 2.074758 -1.030191 0.000000 5 1 0 1.054147 -2.542782 0.000000 6 6 0 0.000000 0.733524 0.000000 7 1 0 0.966018 1.207261 0.000000 8 6 0 -1.094906 1.471239 0.000000 9 1 0 -2.074759 1.030201 0.000000 10 1 0 -1.054138 2.542787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8005255 4.4829581 4.0579278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17855 -11.17813 -11.16641 -11.16630 -1.09342 Alpha occ. eigenvalues -- -1.00734 -0.82189 -0.75571 -0.64972 -0.64023 Alpha occ. eigenvalues -- -0.56180 -0.54244 -0.48459 -0.44799 -0.32517 Alpha virt. eigenvalues -- 0.13185 0.27060 0.28629 0.30000 0.30883 Alpha virt. eigenvalues -- 0.35790 0.37569 0.40574 0.55882 0.56142 Alpha virt. eigenvalues -- 0.61082 0.82960 0.90259 0.96959 0.99790 Alpha virt. eigenvalues -- 1.01828 1.10879 1.10925 1.11349 1.11507 Alpha virt. eigenvalues -- 1.12975 1.31581 1.32299 1.37710 1.38045 Alpha virt. eigenvalues -- 1.44400 1.54380 1.59016 1.63021 1.77477 Alpha virt. eigenvalues -- 1.80110 1.97262 2.18625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228546 0.400886 0.528179 -0.057619 -0.049291 0.323485 2 H 0.400886 0.436999 -0.034424 0.002079 -0.002144 -0.040210 3 C 0.528179 -0.034424 5.206859 0.401135 0.396028 -0.090159 4 H -0.057619 0.002079 0.401135 0.461528 -0.020707 0.000367 5 H -0.049291 -0.002144 0.396028 -0.020707 0.456572 0.002549 6 C 0.323485 -0.040210 -0.090159 0.000367 0.002549 5.228540 7 H -0.040213 0.001532 0.002499 0.002152 0.000004 0.400886 8 C -0.090157 0.002499 0.001725 0.000115 -0.000062 0.528180 9 H 0.000367 0.002152 0.000115 0.000006 -0.000001 -0.057620 10 H 0.002549 0.000004 -0.000062 -0.000001 0.000000 -0.049291 7 8 9 10 1 C -0.040213 -0.090157 0.000367 0.002549 2 H 0.001532 0.002499 0.002152 0.000004 3 C 0.002499 0.001725 0.000115 -0.000062 4 H 0.002152 0.000115 0.000006 -0.000001 5 H 0.000004 -0.000062 -0.000001 0.000000 6 C 0.400886 0.528180 -0.057620 -0.049291 7 H 0.437001 -0.034423 0.002079 -0.002144 8 C -0.034423 5.206857 0.401135 0.396028 9 H 0.002079 0.401135 0.461529 -0.020707 10 H -0.002144 0.396028 -0.020707 0.456570 Mulliken atomic charges: 1 1 C -0.246731 2 H 0.230628 3 C -0.411895 4 H 0.210946 5 H 0.217051 6 C -0.246727 7 H 0.230627 8 C -0.411897 9 H 0.210946 10 H 0.217052 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016102 2 H 0.000000 3 C 0.016102 4 H 0.000000 5 H 0.000000 6 C -0.016100 7 H 0.000000 8 C 0.016100 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 332.4289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6480 YY= -22.9940 ZZ= -29.3139 XY= -0.0390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3373 YY= 1.9913 ZZ= -4.3286 XY= -0.0390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.8922 YYYY= -242.6419 ZZZZ= -30.9199 XXXY= 64.9320 XXXZ= 0.0000 YYYX= 59.4680 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.8912 XXZZ= -33.7553 YYZZ= -57.0524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.7366 N-N= 1.044842923666D+02 E-N=-5.667931428284D+02 KE= 1.537450358300D+02 Symmetry A' KE= 1.498123574024D+02 Symmetry A" KE= 3.932678427527D+00 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 C,6,B7,1,A6,3,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 Variables: B1=1.07592385 B2=1.32024392 B3=1.07453309 B4=1.07232531 B5=1.46705248 B6=1.07592645 B7=1.32024356 B8=1.07453549 B9=1.07232285 A1=119.90483882 A2=121.79673795 A3=121.79175509 A4=123.97003704 A5=116.1236345 A6=123.97069807 A7=121.79625943 A8=121.79210567 D1=180. D2=0. D3=180. D4=0. D5=180. D6=0. D7=180. 1\1\GINC-CLARK\FOpt\RHF\3-21G\C4H6\RGLASER\16-Oct-2006\0\\# opt rhf/3- 21g geom=connectivity\\butadiene\\0,1\C,-0.0171934128,0.,-0.0484703115 \H,-0.0426279276,0.,1.0271528621\C,1.1425065076,0.,-0.6794537514\H,1.2 033588798,0.,-1.7522623779\H,2.0743513929,0.,-0.1488440241\C,-1.318724 7168,0.,-0.725418785\H,-1.2932621753,0.,-1.8010438996\C,-2.4784315992, 0.,-0.0944488976\H,-2.5392875245,0.,0.9783619306\H,-3.4102714697,0.,-0 .6250624554\\Version=IA64L-G03RevD.01\State=1-A'\HF=-154.0594564\RMSD= 9.946e-09\RMSF=1.369e-04\Thermal=0.\Dipole=0.0000043,0.,0.0000003\PG=C S [SG(C4H6)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 16 10:01:07 2006.