Entering Gaussian System, Link 0=g03 Input=cumulene.com Output=cumulene.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-15642.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 15643. 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 26-Aug-2006 ****************************************** %rwf=/scratch/cumulene %int=/scratch/cumulene %d2e=/scratch/cumulene %nosave %mem=100MW %chk=/scratch/cumulene %nproc=2 Will use up to 2 processors via shared memory. Default route: MaxDisk=100GB ------------------------ # opt=calcall mp2/6-31G* ------------------------ 1/10=4,18=20,38=1/1,3; 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=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2,18=1/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 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=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(-12); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------- Cumulene -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 C 2 B4 1 A3 4 D2 0 H 5 B5 2 A4 1 D3 0 C 5 B6 2 A5 1 D4 0 H 7 B7 5 A6 2 D5 0 H 7 B8 5 A7 2 D6 0 H 7 B9 5 A8 2 D7 0 Variables: B1 1.32592 B2 1.09827 B3 1.09826 B4 1.54 B5 1.09826 B6 1.54 B7 1.11715 B8 1.11714 B9 1.07 A1 122.71594 A2 122.71798 A3 175. A4 114.56608 A5 122.71594 A6 108.19095 A7 108.1922 A8 110.71283 D1 180. D2 -90.00136 D3 0. D4 180. D5 103.50179 D6 -13.49413 D7 -134.99864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.54 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.54 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.1171 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.1171 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 175.0 calculate D2E/DX2 analytically ! ! A5 A(2,5,6) 114.5661 calculate D2E/DX2 analytically ! ! A6 A(2,5,7) 122.7159 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 122.718 calculate D2E/DX2 analytically ! ! A8 A(5,7,8) 108.191 calculate D2E/DX2 analytically ! ! A9 A(5,7,9) 108.1922 calculate D2E/DX2 analytically ! ! A10 A(5,7,10) 110.7128 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 108.193 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 110.7248 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 110.7282 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 89.9986 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -90.0014 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,5,7,8) 103.5018 calculate D2E/DX2 analytically ! ! D6 D(2,5,7,9) -13.4941 calculate D2E/DX2 analytically ! ! D7 D(2,5,7,10) -134.9986 calculate D2E/DX2 analytically ! ! D8 D(6,5,7,8) -76.4982 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,9) 166.5059 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,10) 45.0014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 42 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 6 0 0.000000 0.000000 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 0.000000 -0.593616 5 6 0 0.000003 0.134220 2.860056 6 1 0 0.000028 1.169065 3.227857 7 6 0 -0.000026 -1.084002 3.802146 8 1 0 1.031952 -1.208326 4.211513 9 1 0 -0.247697 -1.991222 3.199142 10 1 0 -0.707740 -0.950430 4.593473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 C 2.863204 1.540000 3.577638 3.577663 0.000000 6 H 3.433042 2.232508 4.101698 4.101734 1.098263 7 C 3.953654 2.703105 4.620759 4.620773 1.540000 8 H 4.501313 3.294184 4.955872 5.326830 2.166514 9 H 3.776351 2.745049 4.441025 4.336748 2.166526 10 H 4.743860 3.475794 5.520108 5.277877 2.163817 6 7 8 9 10 6 H 0.000000 7 C 2.325106 0.000000 8 H 2.772081 1.117146 0.000000 9 H 3.170111 1.117140 1.809785 0.000000 10 H 2.618797 1.070000 1.799704 1.799735 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 2.076998 -0.193004 0.000587 2 6 0 0.786548 0.111613 -0.000491 3 1 0 2.652907 -0.333722 0.925096 4 1 0 2.656535 -0.325034 -0.922932 5 6 0 -0.675721 0.594695 -0.001062 6 1 0 -0.795945 1.686347 0.003865 7 6 0 -1.872479 -0.374491 -0.007981 8 1 0 -2.301465 -0.406296 1.023026 9 1 0 -1.493541 -1.394803 -0.259718 10 1 0 -2.610575 -0.059363 -0.715658 --------------------------------------------------------------------- Rotational constants (GHZ): 33.4986281 3.6269906 3.4215696 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 97.0710834440 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (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= 4505120. SCF Done: E(RHF) = -154.839212958 A.U. after 13 cycles Convg = 0.9589D-08 -V/T = 2.0062 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8831040 words. Actual scratch disk usage= 8046656 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2381814993D-01 E2= -0.6203283173D-01 alpha-beta T2 = 0.1568335660D+00 E2= -0.3969479775D+00 beta-beta T2 = 0.2381814993D-01 E2= -0.6203283173D-01 ANorm= 0.1097483424D+01 E2 = -0.5210136409D+00 EUMP2 = -0.15536022659844D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 20 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 4037805 WInt= 19064 WEnd= 7409664 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29711999. 23180159. 17293079. 17131889. 14809295. 13260899. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2381814993D-01 E2= -0.6203283173D-01 alpha-beta T2 = 0.1568335660D+00 E2= -0.3969479775D+00 beta-beta T2 = 0.2381814993D-01 E2= -0.6203283173D-01 ANorm= 0.1552075943D+01 E2= -0.5210136409D+00 EUMP2= -0.15536022659844D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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) (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 -- -11.28495 -11.27778 -11.24503 -11.23710 -1.04247 Alpha occ. eigenvalues -- -0.99296 -0.84785 -0.70172 -0.61497 -0.59120 Alpha occ. eigenvalues -- -0.56910 -0.54476 -0.52008 -0.37581 -0.30973 Alpha virt. eigenvalues -- 0.13578 0.17649 0.26598 0.27216 0.29090 Alpha virt. eigenvalues -- 0.30360 0.32601 0.36226 0.41664 0.44810 Alpha virt. eigenvalues -- 0.51125 0.66665 0.73986 0.77179 0.78116 Alpha virt. eigenvalues -- 0.83346 0.84000 0.88560 0.88987 0.93829 Alpha virt. eigenvalues -- 0.98637 1.03379 1.07016 1.13183 1.13413 Alpha virt. eigenvalues -- 1.15537 1.16992 1.18391 1.19075 1.22130 Alpha virt. eigenvalues -- 1.38047 1.41051 1.51969 1.73376 1.83645 Alpha virt. eigenvalues -- 1.86451 1.89685 1.95528 2.07622 2.14795 Alpha virt. eigenvalues -- 2.18841 2.25662 2.29923 2.43518 2.46403 Alpha virt. eigenvalues -- 2.50628 2.57002 2.62625 2.68725 2.83037 Alpha virt. eigenvalues -- 3.01289 3.05992 3.41811 4.39946 4.55540 Alpha virt. eigenvalues -- 4.69644 4.94090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111990 0.660324 0.377916 0.379783 -0.047037 0.000490 2 C 0.660324 4.820245 -0.029502 -0.031034 0.599500 -0.028663 3 H 0.377916 -0.029502 0.481966 -0.030696 0.000263 -0.000024 4 H 0.379783 -0.031034 -0.030696 0.481659 0.000010 -0.000024 5 C -0.047037 0.599500 0.000263 0.000010 5.100763 0.381322 6 H 0.000490 -0.028663 -0.000024 -0.000024 0.381322 0.470808 7 C 0.000993 -0.039933 -0.000031 -0.000006 0.318007 -0.033350 8 H -0.000060 -0.002329 0.000017 -0.000005 -0.044963 0.000613 9 H 0.000712 0.000475 -0.000016 0.000015 -0.040785 0.002200 10 H -0.000011 0.001162 -0.000002 0.000005 -0.039160 -0.000678 7 8 9 10 1 C 0.000993 -0.000060 0.000712 -0.000011 2 C -0.039933 -0.002329 0.000475 0.001162 3 H -0.000031 0.000017 -0.000016 -0.000002 4 H -0.000006 -0.000005 0.000015 0.000005 5 C 0.318007 -0.044963 -0.040785 -0.039160 6 H -0.033350 0.000613 0.002200 -0.000678 7 C 5.073072 0.386886 0.392066 0.388351 8 H 0.386886 0.539424 -0.023715 -0.030303 9 H 0.392066 -0.023715 0.505921 -0.021316 10 H 0.388351 -0.030303 -0.021316 0.519213 Mulliken atomic charges: 1 1 C -0.485100 2 C 0.049756 3 H 0.200108 4 H 0.200293 5 C -0.227922 6 H 0.207306 7 C -0.486056 8 H 0.174434 9 H 0.184443 10 H 0.182738 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084699 2 C 0.049756 3 H 0.000000 4 H 0.000000 5 C -0.020616 6 H 0.000000 7 C 0.055559 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.097038 2 C -0.117405 3 H 0.032258 4 H 0.032572 5 C 0.090522 6 H 0.016146 7 C 0.063345 8 H -0.024042 9 H 0.008297 10 H -0.004655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032208 2 C -0.117405 3 H 0.000000 4 H 0.000000 5 C 0.106668 6 H 0.000000 7 C 0.042945 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.2930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2135 Y= -0.0485 Z= -0.0104 Tot= 0.2192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4398 YY= -25.8973 ZZ= -26.4361 XY= -1.2569 XZ= 0.0924 YZ= 0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1513 YY= -1.3062 ZZ= -1.8450 XY= -1.2569 XZ= 0.0924 YZ= 0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3339 YYY= 2.0677 ZZZ= 0.4121 XYY= -3.6842 XXY= -2.0464 XXZ= -0.5284 XZZ= 1.4271 YZZ= -1.2962 YYZ= -0.2761 XYZ= 0.1577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7534 YYYY= -62.1184 ZZZZ= -41.9320 XXXY= -9.9647 XXXZ= 2.3165 YYYX= -1.5163 YYYZ= 0.5999 ZZZX= -0.7683 ZZZY= -0.2874 XXYY= -88.5430 XXZZ= -70.2103 YYZZ= -19.5668 XXYZ= -0.7449 YYXZ= 0.3810 ZZXY= -1.0903 N-N= 9.707108344398D+01 E-N=-5.533884332798D+02 KE= 1.538788887236D+02 Exact polarizability: 70.579 -7.457 29.655 -0.513 -0.009 28.026 Approx polarizability: 64.307 -10.329 27.367 -0.412 0.015 25.384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055993 -0.000248550 0.006152571 2 6 -0.000051492 0.015791945 0.130807530 3 1 -0.003641068 -0.001056023 0.006201927 4 1 0.003645175 -0.000346038 0.006244390 5 6 -0.003571951 -0.022319217 -0.132405263 6 1 0.000733794 -0.008686840 -0.001946414 7 6 0.024627967 0.005047056 -0.038869042 8 1 -0.015063921 -0.000484086 -0.000531407 9 1 0.002659479 0.011692370 0.011854287 10 1 -0.009393975 0.000609384 0.012491421 ------------------------------------------------------------------- Cartesian Forces: Max 0.132405263 RMS 0.035834906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150070380 RMS 0.027627320 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00007 0.00092 0.01302 0.04437 0.06062 Eigenvalues --- 0.06318 0.08046 0.08156 0.09339 0.10685 Eigenvalues --- 0.11077 0.12735 0.13134 0.14981 0.15587 Eigenvalues --- 0.18011 0.28610 0.30958 0.31397 0.34325 Eigenvalues --- 0.34961 0.35009 0.40916 0.625151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87041444D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05627212 RMS(Int)= 0.01626450 Iteration 2 RMS(Cart)= 0.02479068 RMS(Int)= 0.00004565 Iteration 3 RMS(Cart)= 0.00003946 RMS(Int)= 0.00003181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01860 0.00000 -0.01150 -0.01150 2.49412 R2 2.07542 -0.00642 0.00000 -0.00878 -0.00878 2.06665 R3 2.07542 -0.00644 0.00000 -0.00876 -0.00876 2.06666 R4 2.91018 -0.15007 0.00000 -0.29194 -0.29194 2.61823 R5 2.07542 -0.00884 0.00000 -0.00577 -0.00577 2.06964 R6 2.91018 -0.02255 0.00000 -0.02053 -0.02053 2.88965 R7 2.11110 -0.01406 0.00000 -0.01589 -0.01589 2.09521 R8 2.11109 -0.01648 0.00000 -0.01792 -0.01792 2.09317 R9 2.02201 0.01553 0.00000 0.01484 0.01484 2.03685 A1 2.14180 -0.00223 0.00000 -0.00557 -0.00557 2.13623 A2 2.14183 -0.00229 0.00000 -0.00528 -0.00528 2.13655 A3 1.99956 0.00452 0.00000 0.01085 0.01085 2.01040 A4 3.05433 0.00571 0.00000 0.02477 0.02477 3.07910 A5 1.99956 0.00161 0.00000 0.02311 0.02311 2.02267 A6 2.14180 -0.00099 0.00000 0.00999 0.00999 2.15178 A7 2.14183 -0.00062 0.00000 -0.03310 -0.03310 2.10873 A8 1.88829 0.00637 0.00000 0.01370 0.01364 1.90193 A9 1.88831 0.00434 0.00000 0.01021 0.01015 1.89846 A10 1.93230 -0.00026 0.00000 0.00267 0.00266 1.93496 A11 1.88832 -0.00235 0.00000 -0.00285 -0.00297 1.88535 A12 1.93251 -0.00468 0.00000 -0.01362 -0.01363 1.91888 A13 1.93257 -0.00305 0.00000 -0.00921 -0.00922 1.92335 D1 1.57077 0.00184 0.00000 0.00313 0.00313 1.57390 D2 -1.57082 -0.00060 0.00000 0.00016 0.00016 -1.57066 D3 0.00000 0.00041 0.00000 0.00064 0.00062 0.00062 D4 3.14159 0.00083 0.00000 0.00242 0.00244 -3.13915 D5 1.80645 0.00170 0.00000 0.00623 0.00628 1.81273 D6 -0.23552 -0.00126 0.00000 -0.00323 -0.00326 -0.23878 D7 -2.35617 -0.00014 0.00000 -0.00010 -0.00009 -2.35626 D8 -1.33515 0.00215 0.00000 0.00815 0.00819 -1.32696 D9 2.90608 -0.00081 0.00000 -0.00131 -0.00136 2.90472 D10 0.78542 0.00032 0.00000 0.00182 0.00181 0.78724 Item Value Threshold Converged? Maximum Force 0.150070 0.000450 NO RMS Force 0.027627 0.000300 NO Maximum Displacement 0.180942 0.001800 NO RMS Displacement 0.080350 0.001200 NO Predicted change in Energy=-3.968849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000218 -0.011289 0.087969 2 6 0 0.000173 0.017447 1.407489 3 1 0 0.923013 -0.026845 -0.498047 4 1 0 -0.923615 -0.023991 -0.497866 5 6 0 0.000575 0.134067 2.788081 6 1 0 0.000010 1.156108 3.181674 7 6 0 0.004059 -1.068989 3.731957 8 1 0 1.022559 -1.194987 4.151579 9 1 0 -0.242002 -1.979039 3.150435 10 1 0 -0.708010 -0.933178 4.529631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319833 0.000000 3 H 1.093623 2.117702 0.000000 4 H 1.093630 2.117894 1.846630 0.000000 5 C 2.704022 1.385509 3.416931 3.417098 0.000000 6 H 3.306634 2.108146 3.973872 3.973000 1.095209 7 C 3.794391 2.565836 4.452356 4.454661 1.529137 8 H 4.354325 3.169433 4.795153 5.174569 2.161011 9 H 3.648177 2.661290 4.298806 4.194866 2.157629 10 H 4.591211 3.339609 5.362763 5.113593 2.161968 6 7 8 9 10 6 H 0.000000 7 C 2.292135 0.000000 8 H 2.741162 1.108739 0.000000 9 H 3.144629 1.107658 1.793361 0.000000 10 H 2.585226 1.077855 1.790625 1.792532 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.990926 -0.203501 0.000003 2 6 0 0.715878 0.137397 -0.000223 3 1 0 2.554148 -0.364843 0.923453 4 1 0 2.559408 -0.347567 -0.923089 5 6 0 -0.597655 0.578154 0.000246 6 1 0 -0.737603 1.664358 0.007826 7 6 0 -1.799949 -0.366674 -0.006768 8 1 0 -2.240105 -0.397515 1.010392 9 1 0 -1.450237 -1.386732 -0.259924 10 1 0 -2.540811 -0.039961 -0.718212 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1095676 3.9618845 3.7240859 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.1628245774 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.886309989 A.U. after 13 cycles Convg = 0.3335D-08 -V/T = 2.0039 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.10001114D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8832552 words. Actual scratch disk usage= 8048168 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2241781642D-01 E2= -0.6110638141D-01 alpha-beta T2 = 0.1448908171D+00 E2= -0.3880173578D+00 beta-beta T2 = 0.2241781642D-01 E2= -0.6110638141D-01 ANorm= 0.1090745823D+01 E2 = -0.5102301206D+00 EUMP2 = -0.15539654010998D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2241781642D-01 E2= -0.6110638141D-01 alpha-beta T2 = 0.1448908171D+00 E2= -0.3880173578D+00 beta-beta T2 = 0.2241781642D-01 E2= -0.6110638141D-01 ANorm= 0.1542547536D+01 E2= -0.5102301206D+00 EUMP2= -0.15539654010998D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064212 -0.000813602 0.001202918 2 6 0.000074894 0.008657097 0.061522166 3 1 -0.002256502 -0.000619360 0.004354104 4 1 0.002262796 -0.000093426 0.004358626 5 6 -0.002888771 -0.012256017 -0.065070074 6 1 0.000824998 -0.005782289 0.001498380 7 6 0.016543734 0.003637167 -0.024187838 8 1 -0.009988430 -0.000128023 0.000406996 9 1 0.001372137 0.007388600 0.007746286 10 1 -0.005880645 0.000009853 0.008168437 ------------------------------------------------------------------- Cartesian Forces: Max 0.065070074 RMS 0.017822591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071784505 RMS 0.013595527 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.15D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.00002 0.00110 0.01812 0.05267 0.06151 Eigenvalues --- 0.06379 0.09027 0.09136 0.10748 0.10987 Eigenvalues --- 0.11298 0.13279 0.13510 0.15737 0.17377 Eigenvalues --- 0.30346 0.32571 0.33058 0.35344 0.35389 Eigenvalues --- 0.35920 0.39100 0.44406 0.655151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.66003161D-04. Quintic linear search produced a step of 0.47660. Iteration 1 RMS(Cart)= 0.05122328 RMS(Int)= 0.01262727 Iteration 2 RMS(Cart)= 0.00924455 RMS(Int)= 0.00088569 Iteration 3 RMS(Cart)= 0.00119633 RMS(Int)= 0.00013368 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00013322 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49412 -0.00988 -0.00548 -0.00600 -0.01148 2.48264 R2 2.06665 -0.00423 -0.00418 -0.00603 -0.01021 2.05644 R3 2.06666 -0.00424 -0.00417 -0.00603 -0.01020 2.05646 R4 2.61823 -0.07178 -0.13914 0.00544 -0.13370 2.48453 R5 2.06964 -0.00486 -0.00275 -0.00623 -0.00898 2.06066 R6 2.88965 -0.01343 -0.00978 -0.02714 -0.03692 2.85273 R7 2.09521 -0.00901 -0.00757 -0.01314 -0.02071 2.07450 R8 2.09317 -0.01044 -0.00854 -0.01576 -0.02431 2.06886 R9 2.03685 0.00993 0.00707 0.01595 0.02303 2.05988 A1 2.13623 -0.00169 -0.00265 -0.00641 -0.00907 2.12716 A2 2.13655 -0.00171 -0.00252 -0.00636 -0.00888 2.12768 A3 2.01040 0.00339 0.00517 0.01277 0.01793 2.02833 A4 3.07910 0.00537 0.01181 0.02499 0.03679 3.11589 A5 2.02267 0.00323 0.01102 0.00869 0.01971 2.04238 A6 2.15178 0.00073 0.00476 0.00173 0.00649 2.15827 A7 2.10873 -0.00396 -0.01578 -0.01043 -0.02620 2.08253 A8 1.90193 0.00455 0.00650 0.01584 0.02210 1.92402 A9 1.89846 0.00315 0.00484 0.01492 0.01949 1.91795 A10 1.93496 0.00009 0.00127 -0.00086 0.00040 1.93537 A11 1.88535 -0.00150 -0.00142 0.00282 0.00089 1.88624 A12 1.91888 -0.00373 -0.00650 -0.01929 -0.02578 1.89310 A13 1.92335 -0.00246 -0.00439 -0.01268 -0.01709 1.90626 D1 1.57390 0.00127 0.00149 -0.00223 -0.00074 1.57316 D2 -1.57066 -0.00034 0.00008 -0.00382 -0.00374 -1.57440 D3 0.00062 0.00026 0.00029 0.00240 0.00266 0.00327 D4 -3.13915 0.00066 0.00116 0.00485 0.00606 -3.13309 D5 1.81273 0.00154 0.00299 0.08702 0.09024 1.90296 D6 -0.23878 -0.00101 -0.00156 0.06630 0.06456 -0.17422 D7 -2.35626 -0.00007 -0.00004 0.07285 0.07281 -2.28346 D8 -1.32696 0.00195 0.00390 0.08957 0.09367 -1.23329 D9 2.90472 -0.00059 -0.00065 0.06885 0.06799 2.97271 D10 0.78724 0.00034 0.00087 0.07539 0.07623 0.86347 Item Value Threshold Converged? Maximum Force 0.071785 0.000450 NO RMS Force 0.013596 0.000300 NO Maximum Displacement 0.145900 0.001800 NO RMS Displacement 0.061588 0.001200 NO Predicted change in Energy=-7.367507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011668 -0.019504 0.131303 2 6 0 0.002281 0.041727 1.443558 3 1 0 0.906029 -0.068053 -0.451535 4 1 0 -0.941395 -0.030057 -0.434155 5 6 0 0.016936 0.136732 2.754796 6 1 0 0.039134 1.141269 3.178482 7 6 0 0.011254 -1.055925 3.680227 8 1 0 0.988736 -1.162472 4.168384 9 1 0 -0.184697 -1.969358 3.109418 10 1 0 -0.750066 -0.945055 4.452424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313757 0.000000 3 H 1.088221 2.102426 0.000000 4 H 1.088230 2.102732 1.847896 0.000000 5 C 2.628297 1.314757 3.333615 3.334010 0.000000 6 H 3.261177 2.054339 3.923136 3.922318 1.090457 7 C 3.697237 2.491507 4.341426 4.346042 1.509598 8 H 4.313376 3.138131 4.748500 5.117727 2.151873 9 H 3.563852 2.618112 4.181511 4.109792 2.145234 10 H 4.480398 3.254695 5.249819 4.975187 2.154181 6 7 8 9 10 6 H 0.000000 7 C 2.253927 0.000000 8 H 2.681207 1.097780 0.000000 9 H 3.119434 1.094796 1.774661 0.000000 10 H 2.568757 1.090041 1.775214 1.781153 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.944338 -0.210336 -0.000385 2 6 0 0.684785 0.163139 0.000042 3 1 0 2.491662 -0.387098 0.923421 4 1 0 2.497870 -0.365745 -0.924342 5 6 0 -0.565704 0.569171 0.000898 6 1 0 -0.736879 1.646068 0.010319 7 6 0 -1.749555 -0.367506 -0.003764 8 1 0 -2.256414 -0.343770 0.969711 9 1 0 -1.412420 -1.392991 -0.186244 10 1 0 -2.467004 -0.083276 -0.773614 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2687039 4.1706850 3.9083184 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0885876749 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.897548148 A.U. after 12 cycles Convg = 0.6114D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11472605D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8837088 words. Actual scratch disk usage= 8052704 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186768378D-01 E2= -0.6084660106D-01 alpha-beta T2 = 0.1397587860D+00 E2= -0.3840088514D+00 beta-beta T2 = 0.2186768378D-01 E2= -0.6084660106D-01 ANorm= 0.1087885175D+01 E2 = -0.5057020535D+00 EUMP2 = -0.15540325020159D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186768378D-01 E2= -0.6084660106D-01 alpha-beta T2 = 0.1397587860D+00 E2= -0.3840088514D+00 beta-beta T2 = 0.2186768378D-01 E2= -0.6084660106D-01 ANorm= 0.1538501968D+01 E2= -0.5057020535D+00 EUMP2= -0.15540325020159D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177363 -0.000910336 -0.002262162 2 6 0.000071392 0.001424535 -0.001498882 3 1 -0.000341456 -0.000123226 0.001371082 4 1 0.000370423 0.000051906 0.001352745 5 6 -0.001402875 -0.000938966 -0.002365128 6 1 0.000624511 -0.001714530 0.003066937 7 6 0.004955009 0.001542794 -0.004561460 8 1 -0.002521475 0.000002664 0.001002266 9 1 -0.000203060 0.001143418 0.001900479 10 1 -0.001375106 -0.000478260 0.001994123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955009 RMS 0.001840087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004323979 RMS 0.001460228 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.11D-01 RLast= 2.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00000 0.00142 0.02091 0.05694 0.06259 Eigenvalues --- 0.06373 0.09518 0.09770 0.10744 0.11499 Eigenvalues --- 0.11528 0.13337 0.13952 0.15820 0.17556 Eigenvalues --- 0.33182 0.34759 0.35474 0.36227 0.36483 Eigenvalues --- 0.36587 0.37042 0.66702 0.689251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.29440122D-04. Quintic linear search produced a step of 0.05082. Iteration 1 RMS(Cart)= 0.00414788 RMS(Int)= 0.03100677 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.03100677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48264 -0.00041 -0.00058 0.00063 0.00001 2.48265 R2 2.05644 -0.00102 -0.00052 -0.00256 -0.00030 2.05614 R3 2.05646 -0.00102 -0.00052 -0.00256 -0.00030 2.05615 R4 2.48453 0.00100 -0.00679 0.00526 -0.00015 2.48438 R5 2.06066 -0.00038 -0.00046 -0.00033 -0.00006 2.06061 R6 2.85273 -0.00154 -0.00188 -0.00441 -0.00063 2.85210 R7 2.07450 -0.00180 -0.00105 -0.00392 -0.00045 2.07405 R8 2.06886 -0.00191 -0.00124 -0.00386 -0.00049 2.06837 R9 2.05988 0.00232 0.00117 0.00691 0.00084 2.06071 A1 2.12716 -0.00067 -0.00046 -0.00572 -0.00062 2.12654 A2 2.12768 -0.00066 -0.00045 -0.00554 -0.00060 2.12707 A3 2.02833 0.00132 0.00091 0.01130 0.00122 2.02956 A4 3.11589 0.00272 0.00187 0.02939 0.00313 3.11901 A5 2.04238 0.00288 0.00100 0.02696 0.00280 2.04517 A6 2.15827 0.00144 0.00033 0.00780 0.00081 2.15908 A7 2.08253 -0.00432 -0.00133 -0.03477 -0.00361 2.07892 A8 1.92402 0.00168 0.00112 0.00906 0.00101 1.92503 A9 1.91795 0.00120 0.00099 0.01343 0.00144 1.91938 A10 1.93537 0.00026 0.00002 -0.00250 -0.00025 1.93512 A11 1.88624 -0.00040 0.00005 0.00557 0.00056 1.88680 A12 1.89310 -0.00167 -0.00131 -0.01536 -0.00167 1.89144 A13 1.90626 -0.00114 -0.00087 -0.01052 -0.00113 1.90513 D1 1.57316 0.00035 -0.00004 0.00765 0.00069 1.57385 D2 -1.57440 -0.00002 -0.00019 0.01530 0.00143 -1.57296 D3 0.00327 0.00005 0.00013 -0.01399 -0.00131 0.00196 D4 -3.13309 0.00027 0.00031 -0.01021 -0.00092 -3.13401 D5 1.90296 0.00089 0.00459 0.07980 0.00845 1.91141 D6 -0.17422 -0.00040 0.00328 0.05898 0.00623 -0.16799 D7 -2.28346 0.00007 0.00370 0.06491 0.00686 -2.27660 D8 -1.23329 0.00109 0.00476 0.08348 0.00883 -1.22446 D9 2.97271 -0.00020 0.00345 0.06266 0.00661 2.97932 D10 0.86347 0.00027 0.00387 0.06859 0.00724 0.87071 Item Value Threshold Converged? Maximum Force 0.004324 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.009321 0.001800 NO RMS Displacement 0.004148 0.001200 NO Predicted change in Energy=-6.101740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012772 -0.019854 0.130800 2 6 0 0.002504 0.043852 1.442928 3 1 0 0.904531 -0.070691 -0.452164 4 1 0 -0.943237 -0.029533 -0.433146 5 6 0 0.018418 0.137225 2.754189 6 1 0 0.042944 1.139978 3.181873 7 6 0 0.011667 -1.055541 3.678931 8 1 0 0.986093 -1.159617 4.173157 9 1 0 -0.179765 -1.969818 3.108439 10 1 0 -0.753839 -0.946696 4.447896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313763 0.000000 3 H 1.088061 2.101939 0.000000 4 H 1.088069 2.102252 1.848325 0.000000 5 C 2.628272 1.314677 3.333035 3.333420 0.000000 6 H 3.264561 2.055981 3.926102 3.925388 1.090426 7 C 3.696280 2.491678 4.339710 4.344389 1.509266 8 H 4.317110 3.141645 4.752473 5.120296 2.152130 9 H 3.563227 2.619545 4.178550 4.109796 2.145787 10 H 4.477224 3.253163 5.246729 4.970073 2.154045 6 7 8 9 10 6 H 0.000000 7 C 2.251299 0.000000 8 H 2.675876 1.097541 0.000000 9 H 3.118625 1.094536 1.774619 0.000000 10 H 2.567467 1.090483 1.774311 1.780585 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.944193 -0.210777 -0.000346 2 6 0 0.685279 0.164865 0.000045 3 1 0 2.490714 -0.387772 0.923701 4 1 0 2.496910 -0.366815 -0.924495 5 6 0 -0.565704 0.569113 0.000773 6 1 0 -0.741400 1.645251 0.010175 7 6 0 -1.748737 -0.368063 -0.003523 8 1 0 -2.261311 -0.338578 0.966526 9 1 0 -1.411887 -1.394554 -0.179189 10 1 0 -2.463206 -0.088359 -0.778411 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2390205 4.1718870 3.9089558 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0939977781 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 4505120. SCF Done: E(RHF) = -154.897624783 A.U. after 9 cycles Convg = 0.7936D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11479113D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8838600 words. Actual scratch disk usage= 8054216 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186639832D-01 E2= -0.6084601775D-01 alpha-beta T2 = 0.1397436261D+00 E2= -0.3839943997D+00 beta-beta T2 = 0.2186639832D-01 E2= -0.6084601775D-01 ANorm= 0.1087877026D+01 E2 = -0.5056864352D+00 EUMP2 = -0.15540331121840D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3631491 WInt= 420472 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29707093. 23175253. 17288173. 17126983. 14804389. 13255993. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186639832D-01 E2= -0.6084601775D-01 alpha-beta T2 = 0.1397436261D+00 E2= -0.3839943997D+00 beta-beta T2 = 0.2186639832D-01 E2= -0.6084601775D-01 ANorm= 0.1538490444D+01 E2= -0.5056864352D+00 EUMP2= -0.15540331121840D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176449 -0.000824987 -0.002038914 2 6 0.000064636 0.001282965 -0.001410059 3 1 -0.000308234 -0.000108244 0.001238836 4 1 0.000336231 0.000048087 0.001220777 5 6 -0.001283949 -0.000825468 -0.002068830 6 1 0.000592004 -0.001565660 0.002754427 7 6 0.004507914 0.001395755 -0.004090351 8 1 -0.002301867 0.000008479 0.000900874 9 1 -0.000176464 0.001034320 0.001716087 10 1 -0.001253821 -0.000445246 0.001777153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507914 RMS 0.001661708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003897950 RMS 0.001319877 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00000 0.00144 0.02096 0.05701 0.06263 Eigenvalues --- 0.06369 0.09519 0.09767 0.10739 0.11510 Eigenvalues --- 0.11537 0.13325 0.13936 0.15813 0.17557 Eigenvalues --- 0.33214 0.34800 0.35521 0.36231 0.36403 Eigenvalues --- 0.36623 0.37074 0.66720 0.689341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22510502D-03. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.01098971 RMS(Int)= 0.09000007 Iteration 2 RMS(Cart)= 0.01061351 RMS(Int)= 0.08050488 Iteration 3 RMS(Cart)= 0.00935859 RMS(Int)= 0.07216831 Iteration 4 RMS(Cart)= 0.00825648 RMS(Int)= 0.06481264 Iteration 5 RMS(Cart)= 0.00747951 RMS(Int)= 0.05814779 Iteration 6 RMS(Cart)= 0.00694281 RMS(Int)= 0.05195938 Iteration 7 RMS(Cart)= 0.00659710 RMS(Int)= 0.04607692 Iteration 8 RMS(Cart)= 0.00641171 RMS(Int)= 0.04035705 Iteration 9 RMS(Cart)= 0.00637675 RMS(Int)= 0.03466493 Iteration 10 RMS(Cart)= 0.00648378 RMS(Int)= 0.02887283 Iteration 11 RMS(Cart)= 0.00676650 RMS(Int)= 0.02282192 Iteration 12 RMS(Cart)= 0.00730896 RMS(Int)= 0.01627624 Iteration 13 RMS(Cart)= 0.00823351 RMS(Int)= 0.00889226 Iteration 14 RMS(Cart)= 0.00893092 RMS(Int)= 0.00144221 Iteration 15 RMS(Cart)= 0.00090293 RMS(Int)= 0.00037747 Iteration 16 RMS(Cart)= 0.00044207 RMS(Int)= 0.00006096 Iteration 17 RMS(Cart)= 0.00000091 RMS(Int)= 0.00005864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48265 -0.00038 0.00002 -0.00006 -0.00004 2.48261 R2 2.05614 -0.00092 -0.00061 -0.00185 -0.00245 2.05369 R3 2.05615 -0.00092 -0.00061 -0.00182 -0.00243 2.05372 R4 2.48438 0.00096 -0.00030 0.00016 -0.00014 2.48424 R5 2.06061 -0.00035 -0.00012 -0.00085 -0.00096 2.05965 R6 2.85210 -0.00139 -0.00126 -0.00159 -0.00285 2.84925 R7 2.07405 -0.00164 -0.00090 -0.00272 -0.00363 2.07043 R8 2.06837 -0.00173 -0.00098 -0.00313 -0.00411 2.06426 R9 2.06071 0.00209 0.00167 0.00333 0.00500 2.06571 A1 2.12654 -0.00060 -0.00123 -0.00433 -0.00556 2.12098 A2 2.12707 -0.00059 -0.00121 -0.00231 -0.00352 2.12356 A3 2.02956 0.00120 0.00244 0.00665 0.00909 2.03865 A4 3.11901 0.00246 0.00625 0.01596 0.02222 3.14123 A5 2.04517 0.00260 0.00559 0.01363 0.01918 2.06435 A6 2.15908 0.00130 0.00162 0.00446 0.00604 2.16512 A7 2.07892 -0.00390 -0.00722 -0.01818 -0.02544 2.05348 A8 1.92503 0.00151 0.00202 0.00778 0.00974 1.93477 A9 1.91938 0.00109 0.00287 0.00986 0.01266 1.93205 A10 1.93512 0.00023 -0.00050 -0.00248 -0.00297 1.93215 A11 1.88680 -0.00036 0.00112 -0.00171 -0.00072 1.88608 A12 1.89144 -0.00151 -0.00333 -0.00801 -0.01134 1.88010 A13 1.90513 -0.00103 -0.00226 -0.00580 -0.00806 1.89708 D1 1.57385 0.00031 0.00138 -0.09607 -0.09469 1.47915 D2 -1.57296 -0.00001 0.00287 -0.09416 -0.09129 -1.66425 D3 0.00196 0.00005 -0.00262 0.09663 0.09385 0.09581 D4 -3.13401 0.00024 -0.00183 0.11326 0.11158 -3.02243 D5 1.91141 0.00083 0.01689 -0.23352 -0.21651 1.69489 D6 -0.16799 -0.00035 0.01246 -0.24242 -0.22996 -0.39795 D7 -2.27660 0.00008 0.01372 -0.24005 -0.22628 -2.50288 D8 -1.22446 0.00101 0.01766 -0.21668 -0.19902 -1.42348 D9 2.97932 -0.00017 0.01323 -0.22558 -0.21246 2.76686 D10 0.87071 0.00026 0.01448 -0.22321 -0.20878 0.66193 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.279952 0.001800 NO RMS Displacement 0.111945 0.001200 NO Predicted change in Energy=-3.604596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018254 -0.020990 0.126815 2 6 0 -0.006848 0.059518 1.437848 3 1 0 0.955089 -0.033690 -0.423851 4 1 0 -0.895333 -0.079714 -0.458851 5 6 0 -0.031933 0.140553 2.749710 6 1 0 -0.067611 1.130018 3.205348 7 6 0 0.014711 -1.052596 3.670338 8 1 0 1.035714 -1.231892 4.025012 9 1 0 -0.327379 -1.952333 3.153912 10 1 0 -0.618121 -0.889570 4.546622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313743 0.000000 3 H 1.086764 2.097602 0.000000 4 H 1.086781 2.099109 1.851325 0.000000 5 C 2.628344 1.314601 3.328072 3.329991 0.000000 6 H 3.287789 2.067297 3.946038 3.946509 1.089918 7 C 3.690635 2.494248 4.322600 4.338765 1.507759 8 H 4.206834 3.073775 4.608099 5.016123 2.156356 9 H 3.607335 2.663674 4.257500 4.108689 2.151939 10 H 4.549077 3.307401 5.283288 5.078137 2.152595 6 7 8 9 10 6 H 0.000000 7 C 2.233114 0.000000 8 H 2.732727 1.095622 0.000000 9 H 3.093705 1.092359 1.770839 0.000000 10 H 2.486124 1.093127 1.767606 1.775848 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.943487 -0.214185 -0.000198 2 6 0 0.689387 0.177165 -0.000110 3 1 0 2.477544 -0.410429 0.925721 4 1 0 2.496025 -0.358821 -0.924792 5 6 0 -0.565391 0.569222 0.000036 6 1 0 -0.772096 1.639059 0.025358 7 6 0 -1.743798 -0.371353 -0.003584 8 1 0 -2.128485 -0.518532 1.011671 9 1 0 -1.457593 -1.347299 -0.402162 10 1 0 -2.557503 0.030934 -0.612664 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0081030 4.1783962 3.9112172 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1097012921 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.897234559 A.U. after 13 cycles Convg = 0.4676D-08 -V/T = 2.0019 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11593215D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8838600 words. Actual scratch disk usage= 8054216 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186897187D-01 E2= -0.6085962699D-01 alpha-beta T2 = 0.1397314391D+00 E2= -0.3840187721D+00 beta-beta T2 = 0.2186897187D-01 E2= -0.6085962699D-01 ANorm= 0.1087873790D+01 E2 = -0.5057380261D+00 EUMP2 = -0.15540297258466D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186897187D-01 E2= -0.6085962699D-01 alpha-beta T2 = 0.1397314391D+00 E2= -0.3840187721D+00 beta-beta T2 = 0.2186897187D-01 E2= -0.6085962699D-01 ANorm= 0.1538485868D+01 E2= -0.5057380261D+00 EUMP2= -0.15540297258466D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318583 -0.000275737 -0.000343815 2 6 -0.000071174 0.000272638 -0.000115447 3 1 0.000007437 0.000076335 0.000154018 4 1 -0.000022706 -0.000017897 0.000190081 5 6 -0.000545491 0.000357523 -0.000427305 6 1 0.000940447 -0.000198514 0.000365859 7 6 0.000603928 -0.000139278 -0.000657030 8 1 -0.000432731 0.000351245 0.000698452 9 1 0.000335157 -0.000119354 0.000220279 10 1 -0.000496283 -0.000306961 -0.000085092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940447 RMS 0.000376734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000725762 RMS 0.000321753 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test=-9.39D-01 RLast= 5.66D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00000 0.00077 0.02159 0.05761 0.06284 Eigenvalues --- 0.06390 0.09498 0.09703 0.10700 0.11598 Eigenvalues --- 0.11768 0.13209 0.13800 0.15814 0.17563 Eigenvalues --- 0.33598 0.35090 0.35752 0.36113 0.36342 Eigenvalues --- 0.36916 0.37332 0.66703 0.689341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.85811725D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 SLEqS1 Cycle: 301 Max:0.370022E-03 RMS:0.867716E-04 Conv:0.583688E-05 SLEqS1 Cycle: 301 Max:0.370022E-03 RMS:0.867716E-04 Conv:0.583688E-05 Iteration 1 RMS(Cart)= 0.00630730 RMS(Int)= 0.04811273 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.04811273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48261 0.00001 0.00000 0.00007 0.00001 2.48262 R2 2.05369 -0.00007 0.00000 -0.00016 -0.00002 2.05367 R3 2.05372 -0.00008 0.00000 -0.00016 0.00000 2.05372 R4 2.48424 0.00010 0.00000 -0.00016 -0.00001 2.48422 R5 2.05965 -0.00006 0.00000 0.00016 0.00003 2.05967 R6 2.84925 0.00028 0.00000 -0.00183 -0.00018 2.84907 R7 2.07043 -0.00023 0.00000 -0.00013 0.00007 2.07049 R8 2.06426 -0.00011 0.00000 -0.00031 0.00004 2.06430 R9 2.06571 0.00017 0.00000 0.00114 0.00020 2.06591 A1 2.12098 -0.00008 0.00000 -0.00019 0.00000 2.12098 A2 2.12356 -0.00014 0.00000 -0.00076 -0.00010 2.12346 A3 2.03865 0.00021 0.00000 0.00095 0.00010 2.03875 A4 3.14123 0.00056 0.00000 0.00304 0.00031 3.14154 A5 2.06435 0.00038 0.00000 0.00293 0.00030 2.06465 A6 2.16512 0.00013 0.00000 0.00044 0.00004 2.16516 A7 2.05348 -0.00051 0.00000 -0.00332 -0.00033 2.05315 A8 1.93477 0.00030 0.00000 -0.00040 -0.00006 1.93471 A9 1.93205 0.00041 0.00000 -0.00018 -0.00004 1.93200 A10 1.93215 -0.00006 0.00000 0.00044 0.00004 1.93220 A11 1.88608 -0.00008 0.00000 0.00257 0.00028 1.88636 A12 1.88010 -0.00028 0.00000 -0.00205 -0.00020 1.87990 A13 1.89708 -0.00031 0.00000 -0.00039 -0.00003 1.89705 D1 1.47915 -0.00012 0.00000 -0.00274 -0.01805 1.46110 D2 -1.66425 -0.00005 0.00000 -0.00120 -0.01789 -1.68214 D3 0.09581 -0.00009 0.00000 0.00057 0.01783 0.11364 D4 -3.02243 -0.00007 0.00000 -0.00196 0.01757 -3.00486 D5 1.69489 0.00072 0.00000 0.12551 0.01256 1.70746 D6 -0.39795 0.00035 0.00000 0.12266 0.01227 -0.38567 D7 -2.50288 0.00052 0.00000 0.12297 0.01231 -2.49057 D8 -1.42348 0.00073 0.00000 0.12292 0.01229 -1.41119 D9 2.76686 0.00036 0.00000 0.12007 0.01201 2.77887 D10 0.66193 0.00052 0.00000 0.12038 0.01204 0.67397 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.015892 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-2.992556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016509 -0.021164 0.126776 2 6 0 -0.006406 0.059713 1.437833 3 1 0 0.952473 -0.036621 -0.425281 4 1 0 -0.898176 -0.077308 -0.457431 5 6 0 -0.029330 0.140712 2.749730 6 1 0 -0.061354 1.130121 3.205797 7 6 0 0.014722 -1.052555 3.670178 8 1 0 1.033505 -1.227488 4.033422 9 1 0 -0.319305 -1.953490 3.150532 10 1 0 -0.626093 -0.892616 4.541348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313749 0.000000 3 H 1.086754 2.097599 0.000000 4 H 1.086784 2.099060 1.851375 0.000000 5 C 2.628344 1.314595 3.328074 3.329910 0.000000 6 H 3.288144 2.067484 3.946373 3.946821 1.089932 7 C 3.690456 2.494184 4.322532 4.338391 1.507664 8 H 4.213238 3.078211 4.615708 5.022157 2.156259 9 H 3.604130 2.661622 4.251852 4.107620 2.151839 10 H 4.545416 3.304958 5.281287 5.072134 2.152624 6 7 8 9 10 6 H 0.000000 7 C 2.232825 0.000000 8 H 2.728002 1.095658 0.000000 9 H 3.094874 1.092378 1.771064 0.000000 10 H 2.488792 1.093234 1.767595 1.775934 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.943446 -0.214210 -0.000189 2 6 0 0.689402 0.177336 -0.000096 3 1 0 2.477631 -0.410025 0.925736 4 1 0 2.495758 -0.359275 -0.924855 5 6 0 -0.565429 0.569200 0.000007 6 1 0 -0.772614 1.638969 0.024965 7 6 0 -1.743657 -0.371448 -0.003522 8 1 0 -2.136253 -0.508564 1.010151 9 1 0 -1.454313 -1.351179 -0.390429 10 1 0 -2.552783 0.024802 -0.622765 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0053148 4.1786547 3.9114207 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1110388226 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 4505120. SCF Done: E(RHF) = -154.897280232 A.U. after 8 cycles Convg = 0.9518D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11601353D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8838600 words. Actual scratch disk usage= 8054216 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186860689D-01 E2= -0.6085899432D-01 alpha-beta T2 = 0.1397282823D+00 E2= -0.3840137323D+00 beta-beta T2 = 0.2186860689D-01 E2= -0.6085899432D-01 ANorm= 0.1087872004D+01 E2 = -0.5057317210D+00 EUMP2 = -0.15540301195289D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3631491 WInt= 420472 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29707093. 23175253. 17288173. 17126983. 14804389. 13255993. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186860689D-01 E2= -0.6085899432D-01 alpha-beta T2 = 0.1397282823D+00 E2= -0.3840137323D+00 beta-beta T2 = 0.2186860689D-01 E2= -0.6085899432D-01 ANorm= 0.1538483342D+01 E2= -0.5057317210D+00 EUMP2= -0.15540301195289D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325695 -0.000263457 -0.000330521 2 6 -0.000064952 0.000260163 -0.000110089 3 1 0.000008467 0.000073462 0.000148103 4 1 -0.000014827 -0.000016823 0.000185221 5 6 -0.000533870 0.000348862 -0.000410032 6 1 0.000921354 -0.000196785 0.000347990 7 6 0.000586960 -0.000144718 -0.000607974 8 1 -0.000452874 0.000344367 0.000668149 9 1 0.000340119 -0.000097465 0.000225505 10 1 -0.000464681 -0.000307604 -0.000116350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921354 RMS 0.000366053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708471 RMS 0.000314295 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test=-1.00D+00 RLast= 5.52D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quintic linear search produced a step of -0.99052. Iteration 1 RMS(Cart)= 0.10070811 RMS(Int)= 0.02537152 Iteration 2 RMS(Cart)= 0.00864797 RMS(Int)= 0.00121267 Iteration 3 RMS(Cart)= 0.00005595 RMS(Int)= 0.00000055 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48262 0.00000 0.00003 0.00000 0.00003 2.48265 R2 2.05367 -0.00007 0.00245 0.00000 0.00245 2.05611 R3 2.05372 -0.00009 0.00241 0.00000 0.00241 2.05613 R4 2.48422 0.00010 0.00015 0.00000 0.00015 2.48438 R5 2.05967 -0.00006 0.00092 0.00000 0.00092 2.06060 R6 2.84907 0.00027 0.00300 0.00000 0.00300 2.85207 R7 2.07049 -0.00025 0.00352 0.00000 0.00352 2.07402 R8 2.06430 -0.00013 0.00404 0.00000 0.00404 2.06834 R9 2.06591 0.00013 -0.00515 0.00000 -0.00515 2.06076 A1 2.12098 -0.00007 0.00551 0.00000 0.00551 2.12649 A2 2.12346 -0.00013 0.00358 0.00000 0.00358 2.12704 A3 2.03875 0.00020 -0.00910 0.00000 -0.00910 2.02964 A4 3.14154 0.00055 -0.02231 0.00000 -0.02231 3.11923 A5 2.06465 0.00036 -0.01929 0.00000 -0.01929 2.04536 A6 2.16516 0.00013 -0.00603 0.00000 -0.00602 2.15914 A7 2.05315 -0.00049 0.02552 0.00000 0.02552 2.07868 A8 1.93471 0.00029 -0.00959 0.00000 -0.00959 1.92513 A9 1.93200 0.00040 -0.01250 0.00000 -0.01250 1.91950 A10 1.93220 -0.00006 0.00290 0.00000 0.00290 1.93509 A11 1.88636 -0.00008 0.00044 0.00000 0.00044 1.88680 A12 1.87990 -0.00027 0.01142 0.00000 0.01142 1.89133 A13 1.89705 -0.00030 0.00801 0.00000 0.00801 1.90505 D1 1.46110 -0.00011 0.11167 0.00000 0.11167 1.57278 D2 -1.68214 -0.00005 0.10815 0.00000 0.10815 -1.57400 D3 0.11364 -0.00009 -0.11062 0.00000 -0.11062 0.00302 D4 -3.00486 -0.00007 -0.12793 0.00000 -0.12793 -3.13279 D5 1.70746 0.00070 0.20202 0.00000 0.20202 1.90948 D6 -0.38567 0.00035 0.21562 0.00000 0.21562 -0.17005 D7 -2.49057 0.00051 0.21194 0.00000 0.21194 -2.27863 D8 -1.41119 0.00071 0.18495 0.00000 0.18495 -1.22623 D9 2.77887 0.00036 0.19855 0.00000 0.19855 2.97742 D10 0.67397 0.00052 0.19488 0.00000 0.19488 0.86885 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.261423 0.001800 NO RMS Displacement 0.104704 0.001200 NO Predicted change in Energy=-2.524635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012657 -0.019911 0.130753 2 6 0 0.002394 0.043993 1.442875 3 1 0 0.904774 -0.070566 -0.452003 4 1 0 -0.943039 -0.029910 -0.433300 5 6 0 0.018100 0.137283 2.754143 6 1 0 0.042288 1.139931 3.182081 7 6 0 0.011758 -1.055483 3.678863 8 1 0 0.986748 -1.160375 4.171761 9 1 0 -0.181273 -1.969645 3.108764 10 1 0 -0.752550 -0.946010 4.448966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313763 0.000000 3 H 1.088048 2.101898 0.000000 4 H 1.088057 2.102222 1.848354 0.000000 5 C 2.628275 1.314676 3.332981 3.333397 0.000000 6 H 3.264789 2.056091 3.926290 3.925606 1.090422 7 C 3.696226 2.491702 4.339539 4.344344 1.509251 8 H 4.316157 3.141063 4.751168 5.119435 2.152170 9 H 3.563487 2.619858 4.179122 4.109632 2.145845 10 H 4.477953 3.253710 5.247154 4.971122 2.154032 6 7 8 9 10 6 H 0.000000 7 C 2.251126 0.000000 8 H 2.676355 1.097523 0.000000 9 H 3.118464 1.094516 1.774586 0.000000 10 H 2.566694 1.090509 1.774247 1.780541 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.944187 -0.210810 -0.000341 2 6 0 0.685317 0.164984 0.000029 3 1 0 2.490579 -0.387988 0.923733 4 1 0 2.496912 -0.366739 -0.924488 5 6 0 -0.565703 0.569115 0.000770 6 1 0 -0.741698 1.645197 0.010336 7 6 0 -1.748690 -0.368095 -0.003520 8 1 0 -2.260150 -0.340174 0.967143 9 1 0 -1.412156 -1.394307 -0.181275 10 1 0 -2.464152 -0.087155 -0.777081 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2367853 4.1719496 3.9089770 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0941542304 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.897624868 A.U. after 13 cycles Convg = 0.3837D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11481087D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8838600 words. Actual scratch disk usage= 8054216 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186638401D-01 E2= -0.6084608086D-01 alpha-beta T2 = 0.1397432170D+00 E2= -0.3839942158D+00 beta-beta T2 = 0.2186638401D-01 E2= -0.6084608086D-01 ANorm= 0.1087876824D+01 E2 = -0.5056863775D+00 EUMP2 = -0.15540331124574D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186638401D-01 E2= -0.6084608086D-01 alpha-beta T2 = 0.1397432170D+00 E2= -0.3839942158D+00 beta-beta T2 = 0.2186638401D-01 E2= -0.6084608086D-01 ANorm= 0.1538490159D+01 E2= -0.5056863775D+00 EUMP2= -0.15540331124574D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179123 -0.000819857 -0.002022434 2 6 0.000065862 0.001273279 -0.001397536 3 1 -0.000305417 -0.000106878 0.001228727 4 1 0.000332905 0.000048161 0.001210886 5 6 -0.001278379 -0.000816811 -0.002052448 6 1 0.000596332 -0.001553752 0.002732265 7 6 0.004463100 0.001379787 -0.004063860 8 1 -0.002283641 0.000014178 0.000901872 9 1 -0.000167790 0.001024977 0.001701718 10 1 -0.001243850 -0.000443082 0.001760809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463100 RMS 0.001648243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003866972 RMS 0.001309475 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.00143 0.02096 0.05701 0.06263 Eigenvalues --- 0.06369 0.09518 0.09767 0.10738 0.11512 Eigenvalues --- 0.11537 0.13324 0.13934 0.15813 0.17557 Eigenvalues --- 0.33216 0.34803 0.35525 0.36232 0.36398 Eigenvalues --- 0.36626 0.37077 0.66720 0.689341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46593200D-04. Quintic linear search produced a step of 0.00072. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.02967694 RMS(Int)= 0.00576473 Iteration 2 RMS(Cart)= 0.00204922 RMS(Int)= 0.00012557 Iteration 3 RMS(Cart)= 0.00014741 RMS(Int)= 0.00000874 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48265 -0.00037 0.00000 0.00003 0.00003 2.48268 R2 2.05611 -0.00091 0.00000 -0.00124 -0.00124 2.05488 R3 2.05613 -0.00091 0.00000 -0.00124 -0.00124 2.05489 R4 2.48438 0.00095 0.00000 -0.00023 -0.00023 2.48414 R5 2.06060 -0.00034 0.00000 -0.00031 -0.00031 2.06029 R6 2.85207 -0.00138 0.00000 -0.00282 -0.00282 2.84926 R7 2.07402 -0.00163 0.00000 -0.00208 -0.00208 2.07194 R8 2.06834 -0.00171 0.00000 -0.00206 -0.00206 2.06627 R9 2.06076 0.00207 0.00000 0.00346 0.00346 2.06422 A1 2.12649 -0.00060 0.00000 -0.00244 -0.00244 2.12405 A2 2.12704 -0.00059 0.00000 -0.00251 -0.00252 2.12452 A3 2.02964 0.00119 0.00000 0.00497 0.00497 2.03461 A4 3.11923 0.00244 0.00000 0.01264 0.01264 3.13187 A5 2.04536 0.00258 0.00000 0.01127 0.01127 2.05662 A6 2.15914 0.00129 0.00000 0.00322 0.00322 2.16236 A7 2.07868 -0.00387 0.00000 -0.01448 -0.01448 2.06419 A8 1.92513 0.00150 0.00000 0.00395 0.00394 1.92906 A9 1.91950 0.00108 0.00000 0.00564 0.00562 1.92513 A10 1.93509 0.00023 0.00000 -0.00084 -0.00083 1.93426 A11 1.88680 -0.00036 0.00000 0.00273 0.00270 1.88950 A12 1.89133 -0.00150 0.00000 -0.00692 -0.00692 1.88440 A13 1.90505 -0.00103 0.00000 -0.00474 -0.00474 1.90032 D1 1.57278 0.00031 0.00000 -0.00314 -0.00314 1.56963 D2 -1.57400 -0.00001 0.00000 -0.00010 -0.00010 -1.57410 D3 0.00302 0.00005 0.00000 0.00045 0.00046 0.00348 D4 -3.13279 0.00024 0.00000 0.00009 0.00009 -3.13270 D5 1.90948 0.00082 0.00000 0.06568 0.06570 1.97517 D6 -0.17005 -0.00034 0.00000 0.05632 0.05630 -0.11375 D7 -2.27863 0.00008 0.00000 0.05907 0.05907 -2.21956 D8 -1.22623 0.00100 0.00000 0.06524 0.06525 -1.16099 D9 2.97742 -0.00016 0.00000 0.05587 0.05585 3.03327 D10 0.86885 0.00026 0.00000 0.05862 0.05862 0.92747 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.077980 0.001800 NO RMS Displacement 0.031774 0.001200 NO Predicted change in Energy=-2.298071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021571 -0.021245 0.128807 2 6 0 0.004531 0.052509 1.440253 3 1 0 0.891486 -0.087194 -0.458050 4 1 0 -0.957143 -0.021462 -0.425398 5 6 0 0.031116 0.139057 2.751684 6 1 0 0.073261 1.134016 3.195464 7 6 0 0.013548 -1.053895 3.673585 8 1 0 0.965514 -1.138582 4.210924 9 1 0 -0.140008 -1.973089 3.101676 10 1 0 -0.784191 -0.960810 4.413959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313778 0.000000 3 H 1.087393 2.099944 0.000000 4 H 1.087400 2.100225 1.850085 0.000000 5 C 2.628299 1.314552 3.330739 3.331107 0.000000 6 H 3.278416 2.062800 3.938149 3.937957 1.090257 7 C 3.692295 2.492384 4.333093 4.337029 1.507761 8 H 4.345855 3.165249 4.786462 5.141989 2.152868 9 H 3.558324 2.623788 4.158393 4.113005 2.147775 10 H 4.452740 3.239108 5.225665 4.932714 2.153507 6 7 8 9 10 6 H 0.000000 7 C 2.240338 0.000000 8 H 2.644234 1.096424 0.000000 9 H 3.115827 1.093424 1.774545 0.000000 10 H 2.570651 1.092339 1.770394 1.778135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.943605 -0.212559 -0.000170 2 6 0 0.687352 0.171940 0.000001 3 1 0 2.487382 -0.388632 0.924886 4 1 0 2.492392 -0.372959 -0.925126 5 6 0 -0.565842 0.568870 0.000314 6 1 0 -0.760061 1.641661 0.007805 7 6 0 -1.745315 -0.370375 -0.002278 8 1 0 -2.298152 -0.295917 0.941636 9 1 0 -1.407340 -1.403477 -0.120802 10 1 0 -2.433015 -0.127935 -0.815603 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1199108 4.1768218 3.9115753 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1165951034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.897913977 A.U. after 11 cycles Convg = 0.4348D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11488529D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8837088 words. Actual scratch disk usage= 8052704 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186172486D-01 E2= -0.6084418801D-01 alpha-beta T2 = 0.1396867321D+00 E2= -0.3839380395D+00 beta-beta T2 = 0.2186172486D-01 E2= -0.6084418801D-01 ANorm= 0.1087846580D+01 E2 = -0.5056264155D+00 EUMP2 = -0.15540354039256D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 633464 WEnd= 26353664 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29935709. 23403869. 17516789. 17355599. 15033005. 13484609. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186172486D-01 E2= -0.6084418801D-01 alpha-beta T2 = 0.1396867321D+00 E2= -0.3839380395D+00 beta-beta T2 = 0.2186172486D-01 E2= -0.6084418801D-01 ANorm= 0.1538447387D+01 E2= -0.5056264155D+00 EUMP2= -0.15540354039256D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145413 -0.000466692 -0.001134530 2 6 0.000042416 0.000717636 -0.000780748 3 1 -0.000164795 -0.000049112 0.000687312 4 1 0.000190381 0.000024945 0.000675014 5 6 -0.000736689 -0.000400211 -0.001146073 6 1 0.000378391 -0.000896050 0.001504255 7 6 0.002633920 0.000793306 -0.002169502 8 1 -0.001322969 0.000005313 0.000467865 9 1 -0.000116151 0.000559131 0.000955775 10 1 -0.000759092 -0.000288265 0.000940632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633920 RMS 0.000929134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002152448 RMS 0.000733070 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.97D-01 RLast= 1.50D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.971 Quintic linear search produced a step of 1.41424. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00449463 RMS(Int)= 0.03374771 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.03370804 Iteration 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.03366851 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.03362912 Iteration 5 RMS(Cart)= 0.00004707 RMS(Int)= 0.03358985 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.03355071 Iteration 7 RMS(Cart)= 0.00004676 RMS(Int)= 0.03351171 Iteration 8 RMS(Cart)= 0.00004660 RMS(Int)= 0.03347283 Iteration 9 RMS(Cart)= 0.00004645 RMS(Int)= 0.03343408 Iteration 10 RMS(Cart)= 0.00004630 RMS(Int)= 0.03339546 Iteration 11 RMS(Cart)= 0.00004614 RMS(Int)= 0.03335697 Iteration 12 RMS(Cart)= 0.00004599 RMS(Int)= 0.03331860 Iteration 13 RMS(Cart)= 0.00004584 RMS(Int)= 0.03328036 Iteration 14 RMS(Cart)= 0.00004569 RMS(Int)= 0.03324225 Iteration 15 RMS(Cart)= 0.00004554 RMS(Int)= 0.03320425 Iteration 16 RMS(Cart)= 0.00004540 RMS(Int)= 0.03316639 Iteration 17 RMS(Cart)= 0.00004525 RMS(Int)= 0.03312864 Iteration 18 RMS(Cart)= 0.00004510 RMS(Int)= 0.03309102 Iteration 19 RMS(Cart)= 0.00004496 RMS(Int)= 0.03305352 Iteration 20 RMS(Cart)= 0.00004481 RMS(Int)= 0.03301614 Iteration 21 RMS(Cart)= 0.00004467 RMS(Int)= 0.03297888 Iteration 22 RMS(Cart)= 0.00004452 RMS(Int)= 0.03294174 Iteration 23 RMS(Cart)= 0.00004438 RMS(Int)= 0.03290472 Iteration 24 RMS(Cart)= 0.00004424 RMS(Int)= 0.03286781 Iteration 25 RMS(Cart)= 0.00004410 RMS(Int)= 0.03283103 Iteration 26 RMS(Cart)= 0.00004396 RMS(Int)= 0.03279436 Iteration 27 RMS(Cart)= 0.00004382 RMS(Int)= 0.03275781 Iteration 28 RMS(Cart)= 0.00004368 RMS(Int)= 0.03272137 Iteration 29 RMS(Cart)= 0.00004354 RMS(Int)= 0.03268505 Iteration 30 RMS(Cart)= 0.00004340 RMS(Int)= 0.03264885 Iteration 31 RMS(Cart)= 0.00004327 RMS(Int)= 0.03261275 Iteration 32 RMS(Cart)= 0.00004313 RMS(Int)= 0.03257678 Iteration 33 RMS(Cart)= 0.00004299 RMS(Int)= 0.03254091 Iteration 34 RMS(Cart)= 0.00004286 RMS(Int)= 0.03250516 Iteration 35 RMS(Cart)= 0.00004273 RMS(Int)= 0.03246952 Iteration 36 RMS(Cart)= 0.00004259 RMS(Int)= 0.03243399 Iteration 37 RMS(Cart)= 0.00004246 RMS(Int)= 0.03239857 Iteration 38 RMS(Cart)= 0.00004233 RMS(Int)= 0.03236326 Iteration 39 RMS(Cart)= 0.00004220 RMS(Int)= 0.03232806 Iteration 40 RMS(Cart)= 0.00004207 RMS(Int)= 0.03229296 Iteration 41 RMS(Cart)= 0.00004194 RMS(Int)= 0.03225798 Iteration 42 RMS(Cart)= 0.00004181 RMS(Int)= 0.03222310 Iteration 43 RMS(Cart)= 0.00004168 RMS(Int)= 0.03218834 Iteration 44 RMS(Cart)= 0.00004155 RMS(Int)= 0.03215367 Iteration 45 RMS(Cart)= 0.00004143 RMS(Int)= 0.03211912 Iteration 46 RMS(Cart)= 0.00004130 RMS(Int)= 0.03208467 Iteration 47 RMS(Cart)= 0.00004117 RMS(Int)= 0.03205032 Iteration 48 RMS(Cart)= 0.00004105 RMS(Int)= 0.03201608 Iteration 49 RMS(Cart)= 0.00004092 RMS(Int)= 0.03198194 Iteration 50 RMS(Cart)= 0.00004080 RMS(Int)= 0.03194791 Iteration 51 RMS(Cart)= 0.00004068 RMS(Int)= 0.03191398 Iteration 52 RMS(Cart)= 0.00004055 RMS(Int)= 0.03188015 Iteration 53 RMS(Cart)= 0.00004043 RMS(Int)= 0.03184642 Iteration 54 RMS(Cart)= 0.00004031 RMS(Int)= 0.03181279 Iteration 55 RMS(Cart)= 0.00004019 RMS(Int)= 0.03177927 Iteration 56 RMS(Cart)= 0.00004007 RMS(Int)= 0.03174584 Iteration 57 RMS(Cart)= 0.00003995 RMS(Int)= 0.03171252 Iteration 58 RMS(Cart)= 0.00003983 RMS(Int)= 0.03167929 Iteration 59 RMS(Cart)= 0.00003971 RMS(Int)= 0.03164616 Iteration 60 RMS(Cart)= 0.00003959 RMS(Int)= 0.03161313 Iteration 61 RMS(Cart)= 0.00003948 RMS(Int)= 0.03158020 Iteration 62 RMS(Cart)= 0.00003936 RMS(Int)= 0.03154737 Iteration 63 RMS(Cart)= 0.00003925 RMS(Int)= 0.03151463 Iteration 64 RMS(Cart)= 0.00003913 RMS(Int)= 0.03148199 Iteration 65 RMS(Cart)= 0.00003901 RMS(Int)= 0.03144945 Iteration 66 RMS(Cart)= 0.00003890 RMS(Int)= 0.03141700 Iteration 67 RMS(Cart)= 0.00003879 RMS(Int)= 0.03138464 Iteration 68 RMS(Cart)= 0.00003867 RMS(Int)= 0.03135238 Iteration 69 RMS(Cart)= 0.00003856 RMS(Int)= 0.03132022 Iteration 70 RMS(Cart)= 0.00003845 RMS(Int)= 0.03128814 Iteration 71 RMS(Cart)= 0.00003834 RMS(Int)= 0.03125616 Iteration 72 RMS(Cart)= 0.00003823 RMS(Int)= 0.03122428 Iteration 73 RMS(Cart)= 0.00003812 RMS(Int)= 0.03119248 Iteration 74 RMS(Cart)= 0.00003801 RMS(Int)= 0.03116078 Iteration 75 RMS(Cart)= 0.00003790 RMS(Int)= 0.03112917 Iteration 76 RMS(Cart)= 0.00003779 RMS(Int)= 0.03109765 Iteration 77 RMS(Cart)= 0.00003768 RMS(Int)= 0.03106622 Iteration 78 RMS(Cart)= 0.00003757 RMS(Int)= 0.03103487 Iteration 79 RMS(Cart)= 0.00003746 RMS(Int)= 0.03100362 Iteration 80 RMS(Cart)= 0.00003736 RMS(Int)= 0.03097246 Iteration 81 RMS(Cart)= 0.00003725 RMS(Int)= 0.03094139 Iteration 82 RMS(Cart)= 0.00003714 RMS(Int)= 0.03091040 Iteration 83 RMS(Cart)= 0.00003704 RMS(Int)= 0.03087951 Iteration 84 RMS(Cart)= 0.00003693 RMS(Int)= 0.03084870 Iteration 85 RMS(Cart)= 0.00003683 RMS(Int)= 0.03081797 Iteration 86 RMS(Cart)= 0.00003673 RMS(Int)= 0.03078734 Iteration 87 RMS(Cart)= 0.00003662 RMS(Int)= 0.03075679 Iteration 88 RMS(Cart)= 0.00003652 RMS(Int)= 0.03072632 Iteration 89 RMS(Cart)= 0.00003642 RMS(Int)= 0.03069595 Iteration 90 RMS(Cart)= 0.00003632 RMS(Int)= 0.03066565 Iteration 91 RMS(Cart)= 0.00003621 RMS(Int)= 0.03063544 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.03060532 Iteration 93 RMS(Cart)= 0.00003601 RMS(Int)= 0.03057528 Iteration 94 RMS(Cart)= 0.00003591 RMS(Int)= 0.03054532 Iteration 95 RMS(Cart)= 0.00003581 RMS(Int)= 0.03051545 Iteration 96 RMS(Cart)= 0.00003571 RMS(Int)= 0.03048565 Iteration 97 RMS(Cart)= 0.00003562 RMS(Int)= 0.03045594 Iteration 98 RMS(Cart)= 0.00003552 RMS(Int)= 0.03042632 Iteration 99 RMS(Cart)= 0.00003542 RMS(Int)= 0.03039677 Iteration100 RMS(Cart)= 0.00003532 RMS(Int)= 0.03036730 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04494634 RMS(Int)= 1.09465547 Iteration 2 RMS(Cart)= 0.01625635 RMS(Int)= 0.80420050 Iteration 3 RMS(Cart)= 0.02565204 RMS(Int)= 1.07924872 Iteration 4 RMS(Cart)= 0.04216420 RMS(Int)= 1.05257844 Iteration 5 RMS(Cart)= 0.08165918 RMS(Int)= 1.11064036 Iteration 6 RMS(Cart)= 0.16343426 RMS(Int)= 1.09653615 Iteration 7 RMS(Cart)= 0.33240560 RMS(Int)= 1.13399026 Iteration 8 RMS(Cart)= 0.68232385 RMS(Int)= 1.22999188 Iteration 9 RMS(Cart)= 1.39197188 RMS(Int)= 1.60893677 Iteration 10 RMS(Cart)= 2.73401734 RMS(Int)= 2.36971732 Iteration 11 RMS(Cart)= 4.44546333 RMS(Int)= 4.37021926 Iteration 12 RMS(Cart)= 7.69549649 RMS(Int)= 8.13047971 Iteration 13 RMS(Cart)= 13.76134527 RMS(Int)= 15.75742789 Iteration 14 RMS(Cart)= 26.08812923 RMS(Int)= 31.18343296 Iteration 15 RMS(Cart)= 51.34381018 RMS(Int)= 62.26173271 Iteration 16 RMS(Cart)=103.02564153 RMS(Int)=124.66062948 Iteration 17 RMS(Cart)=207.16413457 RMS(Int)=249.85025392 Iteration 18 RMS(Cart)=416.95300554 RMS(Int)=500.90193390 Iteration 19 RMS(Cart)=839.63903759 RMS(Int)=************ Iteration 20 RMS(Cart)=************ RMS(Int)=************ Iteration 21 RMS(Cart)=************ RMS(Int)=************ Iteration 22 RMS(Cart)=************ RMS(Int)=************ Iteration 23 RMS(Cart)=************ RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 RMS(Cart)=************ RMS(Int)=************ Iteration 37 RMS(Cart)=************ RMS(Int)=************ Iteration 38 RMS(Cart)=************ RMS(Int)=************ Iteration 39 RMS(Cart)=************ RMS(Int)=************ Iteration 40 RMS(Cart)=************ RMS(Int)=************ Iteration 41 RMS(Cart)=************ RMS(Int)=************ Iteration 42 RMS(Cart)=************ RMS(Int)=************ Iteration 43 RMS(Cart)=************ RMS(Int)=************ Iteration 44 RMS(Cart)=************ RMS(Int)=************ Iteration 45 RMS(Cart)=************ RMS(Int)=************ Iteration 46 RMS(Cart)=************ RMS(Int)=************ Iteration 47 RMS(Cart)=************ RMS(Int)=************ Iteration 48 RMS(Cart)=************ RMS(Int)=************ Iteration 49 RMS(Cart)=************ RMS(Int)=************ Iteration 50 RMS(Cart)=************ RMS(Int)=************ Iteration 51 RMS(Cart)=************ RMS(Int)=************ Iteration 52 RMS(Cart)=************ RMS(Int)=************ Iteration 53 RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48268 -0.00020 0.00004 0.00000 0.00036 2.48304 R2 2.05488 -0.00051 -0.00175 0.00000 -0.00129 2.05359 R3 2.05489 -0.00051 -0.00176 0.00000 -0.00138 2.05351 R4 2.48414 0.00054 -0.00033 0.00000 -0.00010 2.48405 R5 2.06029 -0.00019 -0.00044 0.00000 0.00065 2.06094 R6 2.84926 -0.00073 -0.00398 0.00000 -0.00382 2.84544 R7 2.07194 -0.00092 -0.00294 0.00000 0.00210 2.07404 R8 2.06627 -0.00095 -0.00292 0.00000 -0.00018 2.06609 R9 2.06422 0.00117 0.00489 0.00000 0.00881 2.07303 A1 2.12405 -0.00033 -0.00346 0.00000 -0.00335 2.12070 A2 2.12452 -0.00033 -0.00356 0.00000 -0.00380 2.12072 A3 2.03461 0.00066 0.00703 0.00000 0.00715 2.04177 A4 3.13187 0.00137 0.01788 0.00000 0.00157 3.13344 A5 2.05662 0.00144 0.01593 0.00000 0.01606 2.07269 A6 2.16236 0.00072 0.00455 0.00000 0.00432 2.16668 A7 2.06419 -0.00215 -0.02048 0.00000 -0.02038 2.04381 A8 1.92906 0.00083 0.00557 0.00000 0.00481 1.93387 A9 1.92513 0.00062 0.00795 0.00000 0.00687 1.93200 A10 1.93426 0.00013 -0.00118 0.00000 -0.00133 1.93293 A11 1.88950 -0.00021 0.00382 0.00000 0.00445 1.89395 A12 1.88440 -0.00084 -0.00979 0.00000 -0.00959 1.87482 A13 1.90032 -0.00059 -0.00670 0.00000 -0.00567 1.89465 D1 1.56963 0.00017 -0.00445 0.00000 -3.10054 -1.53091 D2 -1.57410 -0.00001 -0.00015 0.00000 -3.09634 1.61274 D3 0.00348 0.00002 0.00065 0.00000 3.09687 3.10035 D4 -3.13270 0.00013 0.00013 0.00000 3.09619 -0.03651 D5 1.97517 0.00051 0.09291 0.00000 0.09316 2.06833 D6 -0.11375 -0.00016 0.07962 0.00000 0.07998 -0.03377 D7 -2.21956 0.00008 0.08354 0.00000 0.08343 -2.13612 D8 -1.16099 0.00060 0.09228 0.00000 0.09239 -1.06860 D9 3.03327 -0.00007 0.07899 0.00000 0.07921 3.11248 D10 0.92747 0.00018 0.08290 0.00000 0.08266 1.01013 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.110694 0.001800 NO RMS Displacement 0.044946 0.001200 NO Predicted change in Energy=-1.275694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034181 -0.023072 0.126203 2 6 0 0.007748 0.064540 1.436577 3 1 0 0.872504 -0.110485 -0.466440 4 1 0 -0.976961 -0.009498 -0.414016 5 6 0 0.049569 0.141489 2.748156 6 1 0 0.116980 1.125224 3.214129 7 6 0 0.016237 -1.051568 3.666172 8 1 0 0.933866 -1.107884 4.265644 9 1 0 -0.081432 -1.977497 3.093033 10 1 0 -0.827788 -0.981945 4.363444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313968 0.000000 3 H 1.086712 2.097595 0.000000 4 H 1.086671 2.097576 1.852961 0.000000 5 C 2.628446 1.314500 3.327813 3.328046 0.000000 6 H 3.297987 2.072842 3.955298 3.955722 1.090600 7 C 3.686696 2.493365 4.324039 4.326694 1.505740 8 H 4.387357 3.199358 4.836443 5.172709 2.155385 9 H 3.553039 2.630915 4.131050 4.119998 2.150861 10 H 4.416272 3.218665 5.194056 4.877707 2.154302 6 7 8 9 10 6 H 0.000000 7 C 2.225515 0.000000 8 H 2.599953 1.097534 0.000000 9 H 3.111415 1.093330 1.778221 0.000000 10 H 2.579471 1.097002 1.768855 1.778234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.942776 -0.214981 0.000095 2 6 0 0.690175 0.181883 -0.000232 3 1 0 2.482935 -0.389647 0.926736 4 1 0 2.485984 -0.381562 -0.926205 5 6 0 -0.566128 0.568682 -0.000171 6 1 0 -0.786234 1.636830 0.004615 7 6 0 -1.740501 -0.373709 -0.000435 8 1 0 -2.350999 -0.235986 0.901178 9 1 0 -1.402093 -1.412766 -0.035218 10 1 0 -2.387522 -0.188119 -0.866652 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9161029 4.1834149 3.9148581 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1189362495 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.897983227 A.U. after 11 cycles Convg = 0.7297D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11508231D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8837088 words. Actual scratch disk usage= 8052704 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186725684D-01 E2= -0.6084933767D-01 alpha-beta T2 = 0.1397322323D+00 E2= -0.3839759190D+00 beta-beta T2 = 0.2186725684D-01 E2= -0.6084933767D-01 ANorm= 0.1087872578D+01 E2 = -0.5056745943D+00 EUMP2 = -0.15540365782110D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2186725684D-01 E2= -0.6084933767D-01 alpha-beta T2 = 0.1397322323D+00 E2= -0.3839759190D+00 beta-beta T2 = 0.2186725684D-01 E2= -0.6084933767D-01 ANorm= 0.1538484154D+01 E2= -0.5056745943D+00 EUMP2= -0.15540365782110D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059049 0.000048659 0.000154701 2 6 0.000027738 -0.000048540 0.000052773 3 1 -0.000115172 0.000035648 0.000008502 4 1 0.000095366 -0.000021289 -0.000030969 5 6 0.000156213 0.000550746 0.000226232 6 1 0.000023395 -0.000217734 -0.000406579 7 6 0.000094493 -0.000784125 0.001308505 8 1 -0.001447258 0.000049036 -0.000956929 9 1 0.000135130 0.000625464 0.000637130 10 1 0.001089146 -0.000237865 -0.000993365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447258 RMS 0.000549139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001735216 RMS 0.000455177 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.00167 0.02143 0.05761 0.06247 Eigenvalues --- 0.06365 0.09519 0.09736 0.10686 0.11603 Eigenvalues --- 0.11637 0.13209 0.13776 0.15744 0.17578 Eigenvalues --- 0.33476 0.34555 0.35250 0.35858 0.36221 Eigenvalues --- 0.36943 0.37348 0.66724 0.689091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.01383654D-05. Quintic linear search produced a step of 0.00944. Iteration 1 RMS(Cart)= 0.01452791 RMS(Int)= 0.00197023 Iteration 2 RMS(Cart)= 0.00180769 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48304 -0.00013 0.00000 -0.00025 -0.00024 2.48280 R2 2.05359 -0.00010 -0.00001 -0.00023 -0.00025 2.05334 R3 2.05351 -0.00007 -0.00001 -0.00016 -0.00017 2.05334 R4 2.48405 -0.00018 0.00000 -0.00013 -0.00013 2.48391 R5 2.06094 -0.00037 0.00001 -0.00106 -0.00105 2.05988 R6 2.84544 0.00028 -0.00004 0.00080 0.00077 2.84620 R7 2.07404 -0.00174 0.00002 -0.00513 -0.00511 2.06893 R8 2.06609 -0.00088 0.00000 -0.00240 -0.00240 2.06369 R9 2.07303 -0.00148 0.00008 -0.00418 -0.00410 2.06893 A1 2.12070 0.00002 -0.00003 0.00044 0.00041 2.12110 A2 2.12072 0.00007 -0.00004 0.00047 0.00043 2.12116 A3 2.04177 -0.00009 0.00007 -0.00091 -0.00084 2.04093 A4 3.13344 0.00015 0.00001 0.00164 0.00166 3.13510 A5 2.07269 -0.00024 0.00015 -0.00207 -0.00192 2.07077 A6 2.16668 -0.00009 0.00004 -0.00053 -0.00049 2.16618 A7 2.04381 0.00033 -0.00019 0.00261 0.00242 2.04623 A8 1.93387 -0.00003 0.00005 -0.00038 -0.00034 1.93354 A9 1.93200 0.00026 0.00006 0.00072 0.00079 1.93279 A10 1.93293 0.00009 -0.00001 0.00064 0.00063 1.93355 A11 1.89395 -0.00015 0.00004 -0.00066 -0.00061 1.89334 A12 1.87482 -0.00001 -0.00009 0.00088 0.00079 1.87561 A13 1.89465 -0.00018 -0.00005 -0.00125 -0.00131 1.89334 D1 -1.53091 -0.00005 -0.02927 0.00121 -0.02806 -1.55897 D2 1.61274 -0.00002 -0.02923 0.00100 -0.02824 1.58451 D3 3.10035 -0.00001 0.02924 -0.00071 0.02852 3.12887 D4 -0.03651 -0.00006 0.02923 -0.00548 0.02376 -0.01275 D5 2.06833 0.00005 0.00088 0.03178 0.03266 2.10099 D6 -0.03377 0.00009 0.00076 0.03238 0.03313 -0.00064 D7 -2.13612 0.00009 0.00079 0.03305 0.03383 -2.10229 D8 -1.06860 0.00000 0.00087 0.02710 0.02797 -1.04063 D9 3.11248 0.00004 0.00075 0.02769 0.02844 3.14092 D10 1.01013 0.00003 0.00078 0.02836 0.02914 1.03927 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.041785 0.001800 NO RMS Displacement 0.016344 0.001200 NO Predicted change in Energy=-1.513451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038678 -0.022526 0.126812 2 6 0 0.009803 0.063431 1.436940 3 1 0 0.864380 -0.114667 -0.470394 4 1 0 -0.983541 -0.003006 -0.409389 5 6 0 0.057919 0.140913 2.748201 6 1 0 0.132672 1.124930 3.211143 7 6 0 0.016294 -1.051842 3.666939 8 1 0 0.919102 -1.098185 4.284547 9 1 0 -0.059320 -1.978641 3.094298 10 1 0 -0.842088 -0.991103 4.343806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313839 0.000000 3 H 1.086582 2.097605 0.000000 4 H 1.086581 2.097636 1.852297 0.000000 5 C 2.628255 1.314429 3.327921 3.328021 0.000000 6 H 3.295317 2.071153 3.952938 3.953027 1.090043 7 C 3.687141 2.493345 4.326092 4.326220 1.506146 8 H 4.400129 3.207030 4.855900 5.181940 2.153453 9 H 3.554263 2.630907 4.127306 4.127123 2.150822 10 H 4.400755 3.207433 5.182345 4.856872 2.153469 6 7 8 9 10 6 H 0.000000 7 C 2.227023 0.000000 8 H 2.590928 1.094828 0.000000 9 H 3.111698 1.092058 1.774599 0.000000 10 H 2.590498 1.094833 1.765438 1.774606 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.942698 -0.214976 0.000009 2 6 0 0.689931 0.180939 -0.000042 3 1 0 2.484719 -0.385425 0.926195 4 1 0 2.484873 -0.385342 -0.926102 5 6 0 -0.565945 0.568882 0.000016 6 1 0 -0.782897 1.637116 0.000056 7 6 0 -1.741044 -0.373252 -0.000006 8 1 0 -2.367908 -0.212457 0.883077 9 1 0 -1.403938 -1.411977 -0.000730 10 1 0 -2.368689 -0.211473 -0.882360 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9517811 4.1834533 3.9149215 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1417500172 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 3.05D+03 ExpMxC= 4.57D+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= 4505120. SCF Done: E(RHF) = -154.898099112 A.U. after 10 cycles Convg = 0.8578D-08 -V/T = 2.0020 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 4 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.11504188D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 898605 words. Estimated scratch disk usage= 8837088 words. Actual scratch disk usage= 8052704 words. JobTyp=1 Pass 1: I= 5 to 15 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2185768405D-01 E2= -0.6084363033D-01 alpha-beta T2 = 0.1396343545D+00 E2= -0.3838865894D+00 beta-beta T2 = 0.2185768405D-01 E2= -0.6084363033D-01 ANorm= 0.1087818791D+01 E2 = -0.5055738501D+00 EUMP2 = -0.15540367296189D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275282. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1462050 WUsed= 3647115 WInt= 404088 WEnd= 26583040 Dk804= 2777895. Dk1111= 0. Dk1112= 9064710. MaxDsk= 13421772800 LAFull= 1462050 DskLim= 13421772800. NUsed= 29706333. 23174493. 17287413. 17126223. 14803629. 13255233. In DefCFB: NBatch= 1, ICI= 15, ICA= 57, LFMax= 29 Large arrays: LIAPS= 17729280, LIARS= 6463800 words. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2185768405D-01 E2= -0.6084363033D-01 alpha-beta T2 = 0.1396343545D+00 E2= -0.3838865894D+00 beta-beta T2 = 0.2185768405D-01 E2= -0.6084363033D-01 ANorm= 0.1538408088D+01 E2= -0.5055738501D+00 EUMP2= -0.15540367296189D+03 DoAtom=TTTTTTTTTT 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000053 0.000007592 0.000000139 2 6 0.000003569 -0.000004815 -0.000001248 3 1 -0.000000334 -0.000001531 -0.000001197 4 1 -0.000000646 -0.000001600 0.000000863 5 6 -0.000007691 0.000008831 0.000000630 6 1 0.000003403 0.000001224 -0.000004043 7 6 -0.000002328 -0.000001449 -0.000006261 8 1 0.000009613 -0.000002554 0.000007380 9 1 0.000001348 -0.000005048 0.000001467 10 1 -0.000006881 -0.000000650 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009613 RMS 0.000004290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012199 RMS 0.000003995 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 9.37D-02 DXMaxT set to 2.81D-01 Eigenvalues --- 0.00000 0.00166 0.02138 0.05759 0.06257 Eigenvalues --- 0.06370 0.09523 0.09742 0.10691 0.11597 Eigenvalues --- 0.11624 0.13206 0.13785 0.15750 0.17576 Eigenvalues --- 0.33492 0.35053 0.35640 0.36130 0.36341 Eigenvalues --- 0.36965 0.37372 0.66762 0.689531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of 0.00527. Iteration 1 RMS(Cart)= 0.00036039 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48280 0.00000 0.00000 0.00000 0.00000 2.48280 R2 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R3 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R4 2.48391 0.00000 0.00000 0.00000 0.00000 2.48391 R5 2.05988 0.00000 -0.00001 0.00000 0.00000 2.05988 R6 2.84620 0.00001 0.00000 0.00002 0.00002 2.84623 R7 2.06893 0.00001 -0.00003 0.00006 0.00003 2.06896 R8 2.06369 0.00000 -0.00001 0.00002 0.00001 2.06370 R9 2.06893 0.00001 -0.00002 0.00004 0.00002 2.06896 A1 2.12110 0.00000 0.00000 0.00003 0.00003 2.12113 A2 2.12116 0.00000 0.00000 -0.00003 -0.00003 2.12113 A3 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 A4 3.13510 0.00001 0.00001 0.00010 0.00011 3.13520 A5 2.07077 -0.00001 -0.00001 -0.00003 -0.00005 2.07072 A6 2.16618 0.00000 0.00000 0.00002 0.00002 2.16620 A7 2.04623 0.00000 0.00001 0.00001 0.00003 2.04626 A8 1.93354 0.00000 0.00000 0.00001 0.00001 1.93355 A9 1.93279 0.00000 0.00000 0.00002 0.00003 1.93281 A10 1.93355 0.00000 0.00000 -0.00001 -0.00001 1.93355 A11 1.89334 0.00000 0.00000 -0.00002 -0.00002 1.89332 A12 1.87561 0.00000 0.00000 0.00000 0.00001 1.87561 A13 1.89334 0.00000 -0.00001 -0.00002 -0.00002 1.89332 D1 -1.55897 0.00000 -0.00015 -0.01251 -0.01266 -1.57163 D2 1.58451 0.00000 -0.00015 -0.01263 -0.01278 1.57172 D3 3.12887 0.00000 0.00015 0.01252 0.01267 3.14154 D4 -0.01275 0.00000 0.00013 0.01258 0.01270 -0.00005 D5 2.10099 0.00000 0.00017 0.00047 0.00064 2.10163 D6 -0.00064 0.00000 0.00017 0.00046 0.00064 0.00000 D7 -2.10229 0.00000 0.00018 0.00047 0.00065 -2.10164 D8 -1.04063 0.00000 0.00015 0.00052 0.00067 -1.03996 D9 3.14092 0.00000 0.00015 0.00052 0.00067 3.14159 D10 1.03927 0.00000 0.00015 0.00053 0.00068 1.03996 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.074748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3138 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3144 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5061 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.5301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5333 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.9365 -DE/DX = 0.0 ! ! A4 A(1,2,5) 179.6278 -DE/DX = 0.0 ! ! A5 A(2,5,6) 118.6463 -DE/DX = 0.0 ! ! A6 A(2,5,7) 124.1131 -DE/DX = 0.0 ! ! A7 A(6,5,7) 117.2406 -DE/DX = 0.0 ! ! A8 A(5,7,8) 110.7835 -DE/DX = 0.0 ! ! A9 A(5,7,9) 110.7406 -DE/DX = 0.0 ! ! A10 A(5,7,10) 110.7845 -DE/DX = 0.0 ! ! A11 A(8,7,9) 108.4801 -DE/DX = 0.0 ! ! A12 A(8,7,10) 107.4644 -DE/DX = 0.0 ! ! A13 A(9,7,10) 108.4804 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -89.3222 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 90.7856 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 179.2712 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) -0.7305 -DE/DX = 0.0 ! ! D5 D(2,5,7,8) 120.3779 -DE/DX = 0.0 ! ! D6 D(2,5,7,9) -0.0367 -DE/DX = 0.0 ! ! D7 D(2,5,7,10) -120.4523 -DE/DX = 0.0 ! ! D8 D(6,5,7,8) -59.6237 -DE/DX = 0.0 ! ! D9 D(6,5,7,9) 179.9617 -DE/DX = 0.0 ! ! D10 D(6,5,7,10) 59.546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038678 -0.022526 0.126812 2 6 0 0.009803 0.063431 1.436940 3 1 0 0.864380 -0.114667 -0.470394 4 1 0 -0.983541 -0.003006 -0.409389 5 6 0 0.057919 0.140913 2.748201 6 1 0 0.132672 1.124930 3.211143 7 6 0 0.016294 -1.051842 3.666939 8 1 0 0.919102 -1.098185 4.284547 9 1 0 -0.059320 -1.978641 3.094298 10 1 0 -0.842088 -0.991103 4.343806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313839 0.000000 3 H 1.086582 2.097605 0.000000 4 H 1.086581 2.097636 1.852297 0.000000 5 C 2.628255 1.314429 3.327921 3.328021 0.000000 6 H 3.295317 2.071153 3.952938 3.953027 1.090043 7 C 3.687141 2.493345 4.326092 4.326220 1.506146 8 H 4.400129 3.207030 4.855900 5.181940 2.153453 9 H 3.554263 2.630907 4.127306 4.127123 2.150822 10 H 4.400755 3.207433 5.182345 4.856872 2.153469 6 7 8 9 10 6 H 0.000000 7 C 2.227023 0.000000 8 H 2.590928 1.094828 0.000000 9 H 3.111698 1.092058 1.774599 0.000000 10 H 2.590498 1.094833 1.765438 1.774606 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.942698 -0.214976 0.000009 2 6 0 0.689931 0.180939 -0.000042 3 1 0 2.484719 -0.385425 0.926195 4 1 0 2.484873 -0.385342 -0.926102 5 6 0 -0.565945 0.568882 0.000016 6 1 0 -0.782897 1.637116 0.000056 7 6 0 -1.741044 -0.373252 -0.000006 8 1 0 -2.367908 -0.212457 0.883077 9 1 0 -1.403938 -1.411977 -0.000730 10 1 0 -2.368689 -0.211473 -0.882360 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9517811 4.1834533 3.9149215 ********************************************************************** 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) (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 -- -11.25070 -11.24055 -11.23201 -11.22746 -1.07894 Alpha occ. eigenvalues -- -0.99243 -0.88442 -0.69859 -0.63220 -0.59796 Alpha occ. eigenvalues -- -0.56682 -0.56580 -0.52427 -0.36490 -0.35285 Alpha virt. eigenvalues -- 0.18063 0.18499 0.27273 0.28244 0.30023 Alpha virt. eigenvalues -- 0.32234 0.32411 0.37219 0.44295 0.48913 Alpha virt. eigenvalues -- 0.56592 0.63316 0.74715 0.76213 0.81160 Alpha virt. eigenvalues -- 0.83601 0.86048 0.88908 0.91920 0.94588 Alpha virt. eigenvalues -- 1.00333 1.06478 1.09414 1.14819 1.15284 Alpha virt. eigenvalues -- 1.17926 1.19608 1.20699 1.22620 1.34388 Alpha virt. eigenvalues -- 1.38849 1.44212 1.55378 1.72403 1.82948 Alpha virt. eigenvalues -- 1.90460 1.92720 1.95334 2.11008 2.14444 Alpha virt. eigenvalues -- 2.25541 2.32712 2.40515 2.47763 2.50816 Alpha virt. eigenvalues -- 2.56962 2.61495 2.66099 2.81968 2.91415 Alpha virt. eigenvalues -- 3.18895 3.29681 3.60251 4.52376 4.59567 Alpha virt. eigenvalues -- 4.77004 5.04186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209140 0.655815 0.377681 0.377684 -0.120165 0.001294 2 C 0.655815 4.608772 -0.026866 -0.026867 0.676042 -0.018946 3 H 0.377681 -0.026866 0.481532 -0.028343 0.001039 -0.000026 4 H 0.377684 -0.026867 -0.028343 0.481531 0.001038 -0.000026 5 C -0.120165 0.676042 0.001039 0.001038 5.163479 0.372010 6 H 0.001294 -0.018946 -0.000026 -0.000026 0.372010 0.482019 7 C 0.001982 -0.031745 -0.000007 -0.000006 0.309158 -0.038471 8 H -0.000062 -0.002420 0.000018 -0.000006 -0.039799 -0.000389 9 H 0.001666 0.006002 -0.000003 -0.000003 -0.047250 0.002785 10 H -0.000062 -0.002405 -0.000006 0.000018 -0.039799 -0.000395 7 8 9 10 1 C 0.001982 -0.000062 0.001666 -0.000062 2 C -0.031745 -0.002420 0.006002 -0.002405 3 H -0.000007 0.000018 -0.000003 -0.000006 4 H -0.000006 -0.000006 -0.000003 0.000018 5 C 0.309158 -0.039799 -0.047250 -0.039799 6 H -0.038471 -0.000389 0.002785 -0.000395 7 C 5.084375 0.389791 0.394773 0.389789 8 H 0.389791 0.537669 -0.023209 -0.033532 9 H 0.394773 -0.023209 0.504673 -0.023210 10 H 0.389789 -0.033532 -0.023210 0.537678 Mulliken atomic charges: 1 1 C -0.504974 2 C 0.162618 3 H 0.194981 4 H 0.194981 5 C -0.275755 6 H 0.200146 7 C -0.499638 8 H 0.171941 9 H 0.183775 10 H 0.171925 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.115012 2 C 0.162618 3 H 0.000000 4 H 0.000000 5 C -0.075609 6 H 0.000000 7 C 0.028003 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.125741 2 C 0.032781 3 H 0.040246 4 H 0.040256 5 C -0.039862 6 H 0.016328 7 C 0.074854 8 H -0.021869 9 H 0.004867 10 H -0.021860 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045239 2 C 0.032781 3 H 0.000000 4 H 0.000000 5 C -0.023534 6 H 0.000000 7 C 0.035992 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 352.6488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3617 Y= -0.0278 Z= 0.0001 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6526 YY= -25.6274 ZZ= -25.7180 XY= -1.2780 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0134 YY= -0.9614 ZZ= -1.0520 XY= -1.2780 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5734 YYY= 1.7269 ZZZ= 0.0015 XYY= -3.1815 XXY= -2.2159 XXZ= -0.0007 XZZ= 1.2957 YZZ= -0.9469 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.8968 YYYY= -61.7311 ZZZZ= -40.1868 XXXY= -9.0158 XXXZ= 0.0011 YYYX= -1.2396 YYYZ= 0.0018 ZZZX= -0.0022 ZZZY= -0.0009 XXYY= -78.4453 XXZZ= -62.0374 YYZZ= -18.9920 XXYZ= -0.0024 YYXZ= 0.0009 ZZXY= -1.5804 N-N= 1.021417500172D+02 E-N=-5.642558536809D+02 KE= 1.545959370590D+02 Exact polarizability: 27.198 -0.025 27.378 1.271 -1.128 67.622 Approx polarizability: 53.972 -9.022 26.440 -0.001 0.000 24.526 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -5.0629 -1.7618 -1.6681 -0.0013 -0.0009 -0.0007 Low frequencies --- 157.0801 208.7022 336.1244 Diagonal vibrational polarizability: 0.7701136 2.6629246 2.9412346 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 157.0800 208.7022 336.1244 Red. masses -- 1.1154 3.0744 2.2224 Frc consts -- 0.0162 0.0789 0.1479 IR Inten -- 0.5109 0.7731 4.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.15 0.19 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.02 0.02 -0.22 0.00 0.00 0.00 0.31 3 1 -0.05 0.05 0.09 0.20 0.33 0.00 0.46 0.14 -0.33 4 1 0.05 -0.05 0.09 0.20 0.33 0.00 -0.46 -0.14 -0.33 5 6 0.00 0.00 -0.08 0.03 -0.17 0.00 0.00 0.00 -0.09 6 1 0.00 0.00 -0.11 0.21 -0.14 0.00 0.00 0.00 -0.44 7 6 0.00 0.00 0.03 -0.19 0.11 0.00 0.00 0.00 -0.04 8 1 0.35 -0.34 0.34 -0.15 0.29 0.00 0.03 -0.06 0.00 9 1 0.00 0.00 -0.50 -0.49 0.02 0.00 0.00 0.00 -0.12 10 1 -0.35 0.34 0.34 -0.15 0.29 0.00 -0.03 0.06 0.00 4 5 6 A A A Frequencies -- 543.4425 573.0125 881.5300 Red. masses -- 1.3082 3.8762 1.3184 Frc consts -- 0.2276 0.7499 0.6036 IR Inten -- 5.9953 5.2223 55.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.08 -0.10 0.00 0.06 0.15 0.00 2 6 0.00 0.00 -0.07 0.20 0.37 0.00 0.00 -0.04 0.00 3 1 0.10 0.58 0.04 0.05 -0.23 0.00 -0.19 -0.67 0.00 4 1 -0.10 -0.58 0.04 0.05 -0.23 0.00 -0.19 -0.67 0.00 5 6 0.00 0.00 0.15 0.00 -0.17 0.00 0.00 0.02 0.00 6 1 0.00 0.00 -0.31 -0.31 -0.22 0.00 0.02 0.02 0.00 7 6 0.00 0.00 -0.02 -0.19 -0.06 0.00 -0.03 -0.01 0.00 8 1 -0.17 -0.18 -0.10 -0.14 0.20 -0.01 -0.03 -0.05 0.00 9 1 0.00 0.00 -0.20 -0.57 -0.18 0.00 0.02 0.00 0.00 10 1 0.17 0.18 -0.10 -0.14 0.20 0.01 -0.03 -0.05 0.00 7 8 9 A A A Frequencies -- 906.1614 914.9352 1051.9966 Red. masses -- 2.1751 1.0747 1.4897 Frc consts -- 1.0523 0.5300 0.9713 IR Inten -- 4.1570 17.1888 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.15 2 6 0.05 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.13 3 1 0.23 0.07 -0.02 0.12 0.38 0.00 0.61 -0.17 -0.25 4 1 0.23 0.07 0.02 -0.12 -0.38 0.00 -0.61 0.17 -0.25 5 6 -0.03 0.17 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 6 1 0.17 0.22 0.00 0.00 0.00 0.79 0.00 0.00 -0.01 7 6 -0.21 -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 8 1 -0.27 -0.46 0.03 0.11 0.09 0.03 0.10 0.06 0.03 9 1 0.33 0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.05 10 1 -0.27 -0.46 -0.03 -0.11 -0.09 0.03 -0.10 -0.06 0.03 10 11 12 A A A Frequencies -- 1097.8302 1125.6806 1179.7122 Red. masses -- 1.4093 1.7297 1.8484 Frc consts -- 1.0008 1.2914 1.5156 IR Inten -- 0.2992 3.5466 0.1827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.07 0.02 0.00 -0.13 0.04 0.00 2 6 0.00 0.00 0.02 0.03 0.07 0.00 0.03 0.02 0.00 3 1 -0.11 0.08 0.05 -0.13 0.00 0.02 -0.24 0.08 0.06 4 1 0.11 -0.08 0.05 -0.13 0.00 -0.02 -0.24 0.08 -0.06 5 6 0.00 0.00 0.12 0.02 -0.19 0.00 0.18 0.06 0.00 6 1 0.00 0.00 -0.22 0.51 -0.09 0.00 0.75 0.18 0.00 7 6 0.00 0.00 -0.14 -0.03 0.13 0.00 -0.06 -0.13 0.00 8 1 0.52 0.31 0.18 -0.04 -0.30 0.07 -0.06 0.02 -0.02 9 1 0.00 0.00 0.28 0.58 0.32 0.00 -0.35 -0.23 0.00 10 1 -0.52 -0.31 0.18 -0.04 -0.30 -0.07 -0.06 0.02 0.02 13 14 15 A A A Frequencies -- 1404.8309 1465.5417 1521.8944 Red. masses -- 1.4280 1.2553 1.3488 Frc consts -- 1.6604 1.5885 1.8407 IR Inten -- 5.4534 2.9904 2.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.13 -0.04 0.00 2 6 0.06 -0.05 0.00 0.00 0.01 0.00 0.02 0.00 0.00 3 1 -0.32 0.11 0.16 0.05 -0.02 -0.03 -0.49 0.15 0.39 4 1 -0.32 0.11 -0.16 0.05 -0.02 0.03 -0.49 0.15 -0.39 5 6 0.16 0.02 0.00 -0.03 -0.01 0.00 -0.10 0.00 0.00 6 1 -0.72 -0.17 0.00 0.07 0.01 0.00 0.16 0.06 0.00 7 6 -0.05 0.05 0.00 0.12 0.09 0.00 0.04 -0.02 0.00 8 1 -0.06 -0.23 0.05 -0.34 -0.39 -0.22 -0.12 0.14 -0.14 9 1 0.01 0.05 0.00 -0.55 -0.14 0.00 0.08 0.01 0.00 10 1 -0.06 -0.23 -0.05 -0.34 -0.39 0.22 -0.12 0.14 0.14 16 17 18 A A A Frequencies -- 1547.0893 1562.7479 2075.1840 Red. masses -- 1.0469 1.0891 9.9391 Frc consts -- 1.4764 1.5670 25.2181 IR Inten -- 5.8659 3.4046 12.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 0.00 -0.33 0.10 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.70 -0.22 0.00 3 1 0.00 0.00 0.00 -0.09 0.03 0.09 -0.11 0.03 -0.21 4 1 0.00 0.00 0.00 -0.09 0.03 -0.09 -0.11 0.03 0.21 5 6 0.00 0.00 0.01 -0.05 0.01 0.00 -0.39 0.08 0.00 6 1 0.00 0.00 -0.02 0.11 0.04 0.00 -0.01 0.22 0.00 7 6 0.00 0.00 0.06 -0.02 0.04 0.00 0.02 0.00 0.00 8 1 -0.01 0.48 -0.06 0.44 -0.26 0.36 0.07 0.05 0.04 9 1 0.00 0.00 -0.72 -0.39 -0.09 0.00 -0.04 -0.01 0.00 10 1 0.01 -0.48 -0.06 0.44 -0.25 -0.36 0.07 0.05 -0.04 19 20 21 A A A Frequencies -- 3101.1959 3177.3711 3197.8680 Red. masses -- 1.0356 1.1026 1.0918 Frc consts -- 5.8680 6.5586 6.5784 IR Inten -- 25.9812 18.2149 1.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.18 0.86 0.00 7 6 0.05 0.02 0.00 0.00 0.00 0.09 -0.02 0.04 0.00 8 1 -0.34 0.10 0.51 0.41 -0.11 -0.56 0.08 -0.02 -0.13 9 1 0.16 -0.45 0.00 0.00 0.00 0.02 0.13 -0.40 0.00 10 1 -0.34 0.10 -0.51 -0.41 0.11 -0.56 0.08 -0.02 0.13 22 23 24 A A A Frequencies -- 3200.5379 3212.2517 3283.6381 Red. masses -- 1.0586 1.1002 1.1164 Frc consts -- 6.3889 6.6887 7.0924 IR Inten -- 2.4851 18.6829 3.3303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.10 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.34 -0.11 0.61 0.02 -0.01 0.03 -0.36 0.11 -0.60 4 1 0.34 -0.11 -0.61 0.02 -0.01 -0.03 0.36 -0.11 -0.60 5 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 6 1 -0.01 0.03 0.00 0.09 -0.47 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.16 -0.03 -0.24 0.00 0.00 0.00 9 1 -0.01 0.04 0.00 0.24 -0.73 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.16 -0.03 0.24 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 53.15601 431.39987 460.99039 X 1.00000 -0.00165 0.00000 Y 0.00165 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.62943 0.20077 0.18789 Rotational constants (GHZ): 33.95178 4.18345 3.91492 Zero-point vibrational energy 225653.7 (Joules/Mol) 53.93254 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.00 300.28 483.61 781.89 824.44 (Kelvin) 1268.32 1303.76 1316.39 1513.59 1579.53 1619.60 1697.34 2021.24 2108.59 2189.66 2225.91 2248.44 2985.72 4461.92 4571.52 4601.01 4604.85 4621.71 4724.42 Zero-point correction= 0.085947 (Hartree/Particle) Thermal correction to Energy= 0.090987 Thermal correction to Enthalpy= 0.091932 Thermal correction to Gibbs Free Energy= 0.058956 Sum of electronic and zero-point Energies= -155.317726 Sum of electronic and thermal Energies= -155.312686 Sum of electronic and thermal Enthalpies= -155.311741 Sum of electronic and thermal Free Energies= -155.344717 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.095 16.502 69.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 55.318 10.540 7.646 Vibration 1 0.621 1.895 2.585 Vibration 2 0.642 1.827 2.055 Vibration 3 0.717 1.603 1.230 Vibration 4 0.899 1.154 0.558 Vibration 5 0.929 1.090 0.498 Q Log10(Q) Ln(Q) Total Bot 0.762407D-27 -27.117813 -62.441073 Total V=0 0.259995D+13 12.414966 28.586515 Vib (Bot) 0.132637D-38 -38.877334 -89.518369 Vib (Bot) 1 0.128817D+01 0.109973 0.253221 Vib (Bot) 2 0.952166D+00 -0.021287 -0.049015 Vib (Bot) 3 0.553777D+00 -0.256665 -0.590993 Vib (Bot) 4 0.290589D+00 -0.536720 -1.235844 Vib (Bot) 5 0.267790D+00 -0.572205 -1.317551 Vib (V=0) 0.452319D+01 0.655445 1.509218 Vib (V=0) 1 0.188180D+01 0.274574 0.632230 Vib (V=0) 2 0.157546D+01 0.197408 0.454549 Vib (V=0) 3 0.124610D+01 0.095554 0.220021 Vib (V=0) 4 0.107831D+01 0.032744 0.075395 Vib (V=0) 5 0.106720D+01 0.028244 0.065035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368051D+05 4.565909 10.513393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000053 0.000007592 0.000000139 2 6 0.000003569 -0.000004815 -0.000001248 3 1 -0.000000334 -0.000001531 -0.000001197 4 1 -0.000000646 -0.000001600 0.000000863 5 6 -0.000007691 0.000008831 0.000000630 6 1 0.000003403 0.000001224 -0.000004043 7 6 -0.000002328 -0.000001449 -0.000006261 8 1 0.000009613 -0.000002554 0.000007380 9 1 0.000001348 -0.000005048 0.000001467 10 1 -0.000006881 -0.000000650 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009613 RMS 0.000004290 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 C,2,B4,1,A3,4,D2,0 H,5,B5,2,A4,1,D3,0 C,5,B6,2,A5,1,D4,0 H,7,B7,5,A6,2,D5,0 H,7,B8,5,A7,2,D6,0 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478,0.00049310,-0.00183489,-0.00276573,-0.00009047,-0.00007279,-0.0009 3149,0.00004908,0.00004386,0.00109509,0.00039345,-0.02137162,0.0012788 8,0.02110330,0.00063276,0.00066646,-0.00100783,0.01280621,-0.05277204, -0.01344198,0.00001671,-0.00023542,-0.00090923,0.02443863,-0.00024973, -0.01642683,-0.01638866,0.05370919,-0.00091981,0.00001112,-0.00045109, 0.00101681,0.00279150,0.00038215,-0.00000450,0.00102500,0.00008836,0.0 0004676,-0.00117100,-0.00008140,0.01474658,0.00147638,-0.01648041,-0.0 0093044,-0.00019274,0.00059349,0.13362205,-0.01519143,-0.15172211,-0.0 1643515,0.00114666,0.01322317,0.01413705,0.00026711,-0.00997588,-0.145 27936,0.00983741,0.16442371\\0.00000005,-0.00000759,-0.00000014,-0.000 00357,0.00000481,0.00000125,0.00000033,0.00000153,0.00000120,0.0000006 5,0.00000160,-0.00000086,0.00000769,-0.00000883,-0.00000063,-0.0000034 0,-0.00000122,0.00000404,0.00000233,0.00000145,0.00000626,-0.00000961, 0.00000255,-0.00000738,-0.00000135,0.00000505,-0.00000147,0.00000688,0 .00000065,-0.00000227\\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 11 minutes 0.4 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Aug 26 19:23:12 2006.