Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45809 1.36087 -0.0369 H -2.52809 1.36087 -0.0369 C -0.7598 2.5759 -0.0369 H -1.29296 3.50361 -0.0369 H 0.3102 2.5759 -0.0369 C -0.7598 0.14584 -0.0369 H -1.29846 -0.77868 -0.0369 C 0.64158 0.13751 -0.0369 H 1.18573 1.05881 -0.0369 H 1.16922 -0.79335 -0.0369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.4014 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.2269 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458092 1.360870 -0.036904 2 1 0 -2.528092 1.360870 -0.036904 3 6 0 -0.759797 2.575903 -0.036904 4 1 0 -1.292961 3.503608 -0.036904 5 1 0 0.310203 2.575903 -0.036904 6 6 0 -0.759797 0.145836 -0.036904 7 1 0 -1.298463 -0.778685 -0.036904 8 6 0 0.641578 0.137510 -0.036904 9 1 0 1.185728 1.058814 -0.036904 10 1 0 1.169221 -0.793346 -0.036904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.145501 2.467727 3.397561 4.282296 3.720358 8 C 2.430067 3.397561 2.812403 3.882403 2.460807 9 H 2.661019 3.726083 2.467109 3.481510 1.751600 10 H 3.397561 4.279108 3.882390 4.952389 3.477032 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.401400 2.145501 0.000000 9 H 2.149092 3.089920 1.070000 0.000000 10 H 2.145501 2.467727 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645687 0.700883 0.000000 2 1 0 -1.573392 1.234047 0.000000 3 6 0 0.565176 1.406385 0.000000 4 1 0 0.565176 2.476385 0.000000 5 1 0 1.492881 0.873221 0.000000 6 6 0 -0.645687 -0.700517 0.000000 7 1 0 -1.573392 -1.233680 0.000000 8 6 0 0.565176 -1.406018 0.000000 9 1 0 1.496033 -0.878376 0.000000 10 1 0 0.558819 -2.475999 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1900111 6.6309690 4.8594938 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.220171145911 1.324477698232 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.973279382408 2.332011154879 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.068028379377 2.657682708244 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.068028380125 4.679689663581 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.821136615873 1.650149251597 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.220171145911 -1.323784515565 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.973279360218 -2.331317983628 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 1.068028417328 -2.656989489732 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.827091847131 -1.659889722769 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.056014870204 -4.678960770729 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2544926778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 16 Cut=1.00D-07 Err=2.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.625468477264E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.44D-02 Max=1.17D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.75D-03 Max=2.24D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.49D-04 Max=2.66D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.51D-05 Max=1.78D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=7.94D-06 Max=5.40D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.41D-06 Max=6.64D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=1.18D-07 Max=6.29D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=1.84D-08 Max=6.28D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=5.99D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.04423 -0.91283 -0.82265 -0.67266 -0.63025 Alpha occ. eigenvalues -- -0.55122 -0.50781 -0.46234 -0.45560 -0.43451 Alpha occ. eigenvalues -- -0.33396 Alpha virt. eigenvalues -- -0.00425 0.06806 0.17503 0.18115 0.20458 Alpha virt. eigenvalues -- 0.21207 0.22235 0.22414 0.23521 0.23591 Alpha virt. eigenvalues -- 0.24886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04423 -0.91283 -0.82265 -0.67266 -0.63025 1 1 C 1S 0.50967 -0.31817 -0.29297 0.31140 0.00472 2 1PX 0.09430 -0.10019 0.24891 -0.14888 -0.25118 3 1PY -0.09630 -0.22443 0.19693 0.18863 0.33124 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17835 -0.16071 -0.20087 0.29081 0.25249 6 3 C 1S 0.35528 -0.47287 0.37579 -0.25590 0.08422 7 1PX -0.10016 0.10492 0.14349 -0.29918 -0.12887 8 1PY -0.11011 -0.00818 0.05087 -0.10804 0.37028 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.11747 -0.22796 0.20764 -0.19936 0.27938 11 5 H 1S 0.16724 -0.16033 0.25638 -0.23262 -0.15931 12 6 C 1S 0.50987 0.31776 -0.29315 -0.31128 0.00355 13 1PX 0.09429 0.10005 0.24881 0.14890 -0.25085 14 1PY 0.09613 -0.22496 -0.19685 0.18894 -0.33049 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17850 0.16074 -0.20093 -0.29086 0.25150 17 8 C 1S 0.35544 0.47295 0.37551 0.25596 0.08373 18 1PX -0.10040 -0.10518 0.14347 0.29960 -0.12889 19 1PY 0.10982 -0.00886 -0.05110 -0.10756 -0.37002 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.16666 0.16019 0.25642 0.23402 -0.15838 22 10 H 1S 0.11790 0.22863 0.20720 0.19803 0.27954 6 7 8 9 10 O O O O O Eigenvalues -- -0.55122 -0.50781 -0.46234 -0.45560 -0.43451 1 1 C 1S -0.02837 -0.06224 0.03489 0.05172 0.00000 2 1PX -0.37699 -0.26295 0.09066 -0.36695 0.00000 3 1PY -0.20420 0.00527 -0.45997 0.01034 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.57366 5 2 H 1S 0.14635 0.13766 -0.23087 0.30011 0.00000 6 3 C 1S 0.00563 -0.06352 0.00884 -0.01985 0.00000 7 1PX 0.45146 -0.00641 -0.01844 0.42128 0.00000 8 1PY 0.06625 0.50613 0.33855 -0.10739 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.41321 10 4 H 1S 0.05674 0.33841 0.27354 -0.09163 0.00000 11 5 H 1S 0.28553 -0.18306 -0.17024 0.28604 0.00000 12 6 C 1S -0.02733 0.06324 0.03253 -0.05318 0.00000 13 1PX -0.37699 0.26635 0.09755 0.36293 0.00000 14 1PY 0.20380 0.00689 0.46047 0.00060 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.57380 16 7 H 1S 0.14707 -0.13995 -0.23743 -0.29412 0.00000 17 8 C 1S 0.00590 0.06403 0.00895 0.01935 0.00000 18 1PX 0.45284 0.00425 -0.02859 -0.41874 0.00000 19 1PY -0.06336 0.50486 -0.34413 -0.09871 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.41343 21 9 H 1S 0.28811 0.17979 -0.17705 -0.28098 0.00000 22 10 H 1S 0.05327 -0.33740 0.27785 0.08610 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33396 -0.00425 0.06806 0.17503 0.18115 1 1 C 1S 0.00000 0.00000 0.00000 -0.16928 0.11830 2 1PX 0.00000 0.00000 0.00000 0.09851 0.42376 3 1PY 0.00000 0.00000 0.00000 0.59295 0.10039 4 1PZ 0.40598 -0.41312 0.57915 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09061 0.26032 6 3 C 1S 0.00000 0.00000 0.00000 -0.05887 -0.15707 7 1PX 0.00000 0.00000 0.00000 0.12678 0.40564 8 1PY 0.00000 0.00000 0.00000 0.19322 0.13360 9 1PZ 0.57907 0.57369 -0.40598 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.19528 -0.00610 11 5 H 1S 0.00000 0.00000 0.00000 0.05818 -0.16159 12 6 C 1S 0.00000 0.00000 0.00000 0.16581 0.11969 13 1PX 0.00000 0.00000 0.00000 -0.10625 0.42046 14 1PY 0.00000 0.00000 0.00000 0.59554 -0.08913 15 1PZ -0.40568 -0.41352 -0.57895 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.08728 0.26210 17 8 C 1S 0.00000 0.00000 0.00000 0.06249 -0.15467 18 1PX 0.00000 0.00000 0.00000 -0.13319 0.40047 19 1PY 0.00000 0.00000 0.00000 0.19739 -0.13227 20 1PZ -0.57904 0.57377 0.40568 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.05656 -0.16066 22 10 H 1S 0.00000 0.00000 0.00000 0.19641 -0.00448 16 17 18 19 20 V V V V V Eigenvalues -- 0.20458 0.21207 0.22235 0.22414 0.23521 1 1 C 1S -0.44612 0.26050 0.23941 -0.11159 -0.07443 2 1PX -0.26690 0.04336 -0.34257 0.13271 -0.05939 3 1PY 0.04640 0.17508 0.02459 -0.05822 0.23607 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.11714 -0.24515 -0.45669 0.19802 -0.09492 6 3 C 1S 0.22167 -0.24371 -0.06184 -0.35640 -0.24115 7 1PX -0.36114 -0.05011 -0.17719 -0.18220 0.02674 8 1PY -0.11379 0.34479 0.08785 -0.16449 -0.38470 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.08012 -0.15093 -0.03448 0.40843 0.49918 11 5 H 1S 0.09890 0.36725 0.27190 0.27144 -0.00803 12 6 C 1S 0.45235 0.25325 -0.23899 -0.10450 0.09263 13 1PX 0.27028 0.03262 0.34758 0.12502 0.04736 14 1PY 0.04267 -0.17274 0.02411 0.05626 0.21958 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.12103 -0.24704 0.45960 0.18576 0.06746 17 8 C 1S -0.22653 -0.23955 0.04965 -0.35975 0.23090 18 1PX 0.36096 -0.06511 0.17221 -0.18396 -0.01210 19 1PY -0.12653 -0.34397 0.08485 0.16444 -0.36164 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.09008 0.37587 -0.25948 0.27762 -0.00563 22 10 H 1S 0.07269 -0.15424 0.04127 0.40982 -0.47141 21 22 V V Eigenvalues -- 0.23591 0.24886 1 1 C 1S -0.24828 -0.03366 2 1PX 0.13639 0.24543 3 1PY -0.20651 -0.07767 4 1PZ 0.00000 0.00000 5 2 H 1S 0.34642 0.20826 6 3 C 1S 0.11059 -0.30650 7 1PX -0.21707 -0.21117 8 1PY 0.23814 0.15245 9 1PZ 0.00000 0.00000 10 4 H 1S -0.28832 0.06836 11 5 H 1S 0.16968 0.47396 12 6 C 1S -0.24329 0.03469 13 1PX 0.13859 -0.24438 14 1PY 0.22475 -0.07830 15 1PZ 0.00000 0.00000 16 7 H 1S 0.35253 -0.20837 17 8 C 1S 0.12999 0.30533 18 1PX -0.22290 0.21142 19 1PY -0.26805 0.14846 20 1PZ 0.00000 0.00000 21 9 H 1S 0.17229 -0.47204 22 10 H 1S -0.32835 -0.06987 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10476 2 1PX -0.05857 1.04055 3 1PY 0.02978 -0.03752 0.99424 4 1PZ 0.00000 0.00000 0.00000 0.98782 5 2 H 1S 0.57475 -0.69244 0.39593 0.00000 0.86008 6 3 C 1S 0.29044 0.42805 0.23957 0.00000 -0.01039 7 1PX -0.42301 -0.46420 -0.32831 0.00000 0.02557 8 1PY -0.25488 -0.32357 -0.08594 0.00000 0.00502 9 1PZ 0.00000 0.00000 0.00000 0.94426 0.00000 10 4 H 1S -0.01412 -0.01368 -0.00179 0.00000 -0.01463 11 5 H 1S 0.00019 -0.01920 -0.00859 0.00000 0.07591 12 6 C 1S 0.28590 0.00973 -0.49056 0.00000 -0.01928 13 1PX 0.00960 0.09877 -0.00055 0.00000 -0.00277 14 1PY 0.49080 0.00075 -0.64948 0.00000 -0.02204 15 1PZ 0.00000 0.00000 0.00000 0.32894 0.00000 16 7 H 1S -0.01929 -0.00279 0.02202 0.00000 -0.01183 17 8 C 1S -0.00415 -0.00977 0.00962 0.00000 0.04190 18 1PX -0.00563 0.00757 -0.01655 0.00000 -0.05490 19 1PY -0.01644 0.00728 0.02272 0.00000 0.03323 20 1PZ 0.00000 0.00000 0.00000 0.00418 0.00000 21 9 H 1S -0.01819 -0.00081 0.02165 0.00000 0.00801 22 10 H 1S 0.04654 0.00464 -0.06296 0.00000 -0.01224 6 7 8 9 10 6 3 C 1S 1.13633 7 1PX 0.05771 1.05885 8 1PY 0.03208 -0.04548 1.10053 9 1PZ 0.00000 0.00000 0.00000 1.01212 10 4 H 1S 0.57033 -0.00490 0.80392 0.00000 0.85527 11 5 H 1S 0.56749 0.69413 -0.40002 0.00000 -0.01446 12 6 C 1S -0.00429 -0.00573 0.01643 0.00000 0.04652 13 1PX -0.00986 0.00747 -0.00727 0.00000 0.00467 14 1PY -0.00972 0.01661 0.02255 0.00000 0.06300 15 1PZ 0.00000 0.00000 0.00000 0.00437 0.00000 16 7 H 1S 0.04195 -0.05494 -0.03306 0.00000 -0.01231 17 8 C 1S -0.03808 -0.01844 0.02639 0.00000 0.01390 18 1PX -0.01840 -0.04978 0.01312 0.00000 0.00783 19 1PY -0.02629 -0.01295 0.01081 0.00000 0.00908 20 1PZ 0.00000 0.00000 0.00000 -0.32894 0.00000 21 9 H 1S 0.00162 0.00223 -0.02045 0.00000 -0.00018 22 10 H 1S 0.01397 0.00799 -0.00923 0.00000 0.00066 11 12 13 14 15 11 5 H 1S 0.84948 12 6 C 1S -0.01824 1.10483 13 1PX -0.00069 -0.05859 1.04039 14 1PY -0.02183 -0.02986 0.03751 0.99426 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98765 16 7 H 1S 0.00813 0.57494 -0.69220 -0.39604 0.00000 17 8 C 1S 0.00197 0.29041 0.42820 -0.23936 0.00000 18 1PX 0.00261 -0.42230 -0.46339 0.32773 0.00000 19 1PY 0.02098 0.25608 0.32503 -0.08677 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94426 21 9 H 1S 0.07569 -0.00004 -0.01972 0.00865 0.00000 22 10 H 1S -0.00022 -0.01392 -0.01337 0.00135 0.00000 16 17 18 19 20 16 7 H 1S 0.86004 17 8 C 1S -0.01057 1.13629 18 1PX 0.02548 0.05784 1.05867 19 1PY -0.00512 -0.03179 0.04534 1.10061 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01242 21 9 H 1S 0.07593 0.56823 0.69536 0.39678 0.00000 22 10 H 1S -0.01474 0.56960 -0.00833 -0.80446 0.00000 21 22 21 9 H 1S 0.84932 22 10 H 1S -0.01445 0.85550 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10476 2 1PX 0.00000 1.04055 3 1PY 0.00000 0.00000 0.99424 4 1PZ 0.00000 0.00000 0.00000 0.98782 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86008 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.13633 7 1PX 0.00000 1.05885 8 1PY 0.00000 0.00000 1.10053 9 1PZ 0.00000 0.00000 0.00000 1.01212 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85527 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84948 12 6 C 1S 0.00000 1.10483 13 1PX 0.00000 0.00000 1.04039 14 1PY 0.00000 0.00000 0.00000 0.99426 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98765 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86004 17 8 C 1S 0.00000 1.13629 18 1PX 0.00000 0.00000 1.05867 19 1PY 0.00000 0.00000 0.00000 1.10061 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01242 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84932 22 10 H 1S 0.00000 0.85550 Gross orbital populations: 1 1 1 C 1S 1.10476 2 1PX 1.04055 3 1PY 0.99424 4 1PZ 0.98782 5 2 H 1S 0.86008 6 3 C 1S 1.13633 7 1PX 1.05885 8 1PY 1.10053 9 1PZ 1.01212 10 4 H 1S 0.85527 11 5 H 1S 0.84948 12 6 C 1S 1.10483 13 1PX 1.04039 14 1PY 0.99426 15 1PZ 0.98765 16 7 H 1S 0.86004 17 8 C 1S 1.13629 18 1PX 1.05867 19 1PY 1.10061 20 1PZ 1.01242 21 9 H 1S 0.84932 22 10 H 1S 0.85550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127373 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.307824 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855273 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.860042 0.000000 0.000000 0.000000 8 C 0.000000 4.307989 0.000000 0.000000 9 H 0.000000 0.000000 0.849318 0.000000 10 H 0.000000 0.000000 0.000000 0.855497 Mulliken charges: 1 1 C -0.127373 2 H 0.139919 3 C -0.307824 4 H 0.144727 5 H 0.150519 6 C -0.127123 7 H 0.139958 8 C -0.307989 9 H 0.150682 10 H 0.144503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012546 3 C -0.012577 6 C 0.012836 8 C -0.012804 APT charges: 1 1 C -0.127373 2 H 0.139919 3 C -0.307824 4 H 0.144727 5 H 0.150519 6 C -0.127123 7 H 0.139958 8 C -0.307989 9 H 0.150682 10 H 0.144503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012546 3 C -0.012577 6 C 0.012836 8 C -0.012804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0486 Y= -0.0027 Z= 0.0000 Tot= 0.0487 N-N= 7.125449267784D+01 E-N=-1.156122861172D+02 KE=-1.311548298877D+01 Symmetry A' KE=-1.166214352373D+01 Symmetry A" KE=-1.453339465037D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044231 -1.024559 2 O -0.912830 -0.896037 3 O -0.822646 -0.810118 4 O -0.672664 -0.666396 5 O -0.630248 -0.593931 6 O -0.551216 -0.490487 7 O -0.507807 -0.479487 8 O -0.462345 -0.435436 9 O -0.455605 -0.434620 10 O -0.434514 -0.402033 11 O -0.333957 -0.324637 12 V -0.004250 -0.255898 13 V 0.068057 -0.207960 14 V 0.175026 -0.137107 15 V 0.181148 -0.156047 16 V 0.204577 -0.166385 17 V 0.212066 -0.207707 18 V 0.222352 -0.204105 19 V 0.224141 -0.219331 20 V 0.235210 -0.181892 21 V 0.235910 -0.186671 22 V 0.248862 -0.191090 Total kinetic energy from orbitals=-1.311548298877D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.325 0.007 34.611 0.000 0.000 4.405 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018562742 0.092566765 0.000000000 2 1 -0.009667106 -0.000231105 0.000000000 3 6 -0.044229856 -0.052813378 0.000000000 4 1 0.002973200 0.003613514 0.000000000 5 1 0.003548657 0.007018470 0.000000000 6 6 0.089332840 -0.029999314 0.000000000 7 1 -0.005047450 -0.008225899 0.000000000 8 6 -0.067889113 -0.012137217 0.000000000 9 1 0.007377290 -0.000497138 0.000000000 10 1 0.005038796 0.000705302 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.092566765 RMS 0.030356893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057841184 RMS 0.018804014 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00325 0.01703 0.01739 0.02886 0.03055 Eigenvalues --- 0.05060 0.05107 0.08383 0.08396 0.10578 Eigenvalues --- 0.11013 0.11502 0.12115 0.15626 0.25779 Eigenvalues --- 0.27155 0.27201 0.27902 0.27927 0.29158 Eigenvalues --- 0.37628 0.47895 0.56839 0.74462 RFO step: Lambda=-2.83060501D-02 EMin=-3.24615939D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.14424061 RMS(Int)= 0.05435004 Iteration 2 RMS(Cart)= 0.08717022 RMS(Int)= 0.00324562 Iteration 3 RMS(Cart)= 0.00499974 RMS(Int)= 0.00030700 Iteration 4 RMS(Cart)= 0.00000990 RMS(Int)= 0.00030696 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030696 ClnCor: largest displacement from symmetrization is 6.04D-01 for atom 5. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00967 0.00000 0.03737 0.03737 2.05938 R2 2.64826 -0.05536 0.00000 -0.12968 -0.12968 2.51858 R3 2.64826 0.05784 0.00000 0.10353 0.10353 2.75179 R4 2.02201 0.00165 0.00000 0.01616 0.01616 2.03816 R5 2.02201 0.00355 0.00000 0.01966 0.01966 2.04167 R6 2.02201 0.00965 0.00000 0.03737 0.03737 2.05938 R7 2.64826 -0.05540 0.00000 -0.12965 -0.12965 2.51861 R8 2.02201 0.00332 0.00000 0.01939 0.01939 2.04140 R9 2.02201 0.00187 0.00000 0.01638 0.01638 2.03839 A1 2.09241 -0.01193 0.00000 0.01446 0.01424 2.10665 A2 2.09241 -0.01240 0.00000 -0.06622 -0.06641 2.02601 A3 2.09836 0.02433 0.00000 0.05176 0.05155 2.14991 A4 2.09836 0.00117 0.00000 0.04187 0.04187 2.14023 A5 2.09241 0.00651 0.00000 0.04340 0.04340 2.13581 A6 2.09241 -0.00768 0.00000 -0.08527 -0.08528 2.00714 A7 2.09241 -0.01238 0.00000 -0.06628 -0.06647 2.02594 A8 2.09836 0.02432 0.00000 0.05190 0.05169 2.15005 A9 2.09241 -0.01194 0.00000 0.01438 0.01415 2.10657 A10 2.09836 0.00571 0.00000 0.03917 0.03916 2.13752 A11 2.09241 0.00193 0.00000 0.04624 0.04623 2.13865 A12 2.09241 -0.00764 0.00000 -0.08540 -0.08541 2.00701 D1 0.00000 0.00000 0.00000 0.03758 0.03799 0.03799 D2 3.14159 0.00000 0.00000 0.04304 0.04345 -3.09814 D3 3.14159 0.00000 0.00000 -0.00099 -0.00140 3.14019 D4 0.00000 0.00000 0.00000 0.00446 0.00405 0.00405 D5 0.00000 0.00000 0.00000 0.31611 0.31698 0.31698 D6 3.14159 0.00000 0.00000 0.35491 0.35491 -2.78668 D7 3.14159 0.00000 0.00000 0.35469 0.35469 -2.78690 D8 0.00000 0.00000 0.00000 0.39349 0.39262 0.39262 D9 0.00000 0.00000 0.00000 0.00409 0.00368 0.00368 D10 3.14159 0.00000 0.00000 -0.00125 -0.00166 3.13993 D11 3.14159 0.00000 0.00000 0.04289 0.04331 -3.09829 D12 0.00000 0.00000 0.00000 0.03755 0.03796 0.03796 Item Value Threshold Converged? Maximum Force 0.057841 0.000450 NO RMS Force 0.018804 0.000300 NO Maximum Displacement 0.603889 0.001800 NO RMS Displacement 0.225314 0.001200 NO Predicted change in Energy=-1.615828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407086 1.418248 0.029194 2 1 0 -2.475871 1.338590 0.226596 3 6 0 -0.829852 2.610079 -0.121257 4 1 0 -1.373730 3.536217 -0.022597 5 1 0 0.218965 2.719309 -0.356469 6 6 0 -0.684975 0.160644 -0.102961 7 1 0 -1.292614 -0.722238 -0.300207 8 6 0 0.635324 0.058174 0.047520 9 1 0 1.259930 0.907675 0.282417 10 1 0 1.159438 -0.879414 -0.051280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089777 0.000000 3 C 1.332777 2.108806 0.000000 4 H 2.118865 2.471108 1.078550 0.000000 5 H 2.117909 3.083584 1.080405 1.820848 0.000000 6 C 1.456185 2.168749 2.453784 3.446061 2.725462 7 H 2.168706 2.434056 3.369051 4.268265 3.759293 8 C 2.453890 3.369134 2.947447 4.017213 2.723638 9 H 2.727230 3.760985 2.725494 3.733421 2.184903 10 H 3.445689 4.267579 4.017304 5.090733 3.732082 6 7 8 9 10 6 C 0.000000 7 H 1.089776 0.000000 8 C 1.332792 2.108768 0.000000 9 H 2.118780 3.084080 1.080260 0.000000 10 H 2.118078 2.469662 1.078669 1.820752 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H6)] New FWG=C01 [X(C4H6)] 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 0.723882 0.582592 0.078922 2 1 0 1.183378 1.549142 0.284487 3 6 0 1.472619 -0.511426 -0.058239 4 1 0 2.544676 -0.500884 0.059461 5 1 0 1.049376 -1.475386 -0.300976 6 6 0 -0.723721 0.582519 -0.078943 7 1 0 -1.183265 1.549069 -0.284398 8 6 0 -1.472523 -0.511463 0.058299 9 1 0 -1.051039 -1.476106 0.300736 10 1 0 -2.544666 -0.499164 -0.059543 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4421492 6.0671369 4.7295483 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0440853477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707187 -0.001078 0.001119 0.707025 Ang= -89.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474927608284E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006236762 0.003929629 -0.002197299 2 1 -0.001743135 -0.001376602 0.001740892 3 6 -0.000255387 0.004199911 -0.000076954 4 1 0.001152499 0.001608130 -0.000503327 5 1 0.000501753 0.003127045 0.000160012 6 6 0.000264320 -0.007243840 0.002234073 7 1 -0.002065360 -0.000813474 -0.001741803 8 6 0.003471254 -0.002560730 0.000021574 9 1 0.002868234 -0.001084410 -0.000153260 10 1 0.002042584 0.000214340 0.000516090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007243840 RMS 0.002563064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013105387 RMS 0.003989303 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.51D-02 DEPred=-1.62D-02 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 5.0454D-01 2.3198D+00 Trust test= 9.32D-01 RLast= 7.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00361 0.01703 0.01739 0.02883 0.03053 Eigenvalues --- 0.05059 0.05107 0.08394 0.08415 0.10605 Eigenvalues --- 0.11009 0.11469 0.12115 0.15626 0.25463 Eigenvalues --- 0.27158 0.27201 0.27927 0.28032 0.29158 Eigenvalues --- 0.37091 0.49270 0.56839 0.76369 RFO step: Lambda=-3.67325031D-03 EMin=-3.61192011D-03 I= 1 Eig= -3.61D-03 Dot1= 2.41D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.41D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.60D-05. Quartic linear search produced a step of 0.06921. Iteration 1 RMS(Cart)= 0.11622656 RMS(Int)= 0.04358383 Iteration 2 RMS(Cart)= 0.07043604 RMS(Int)= 0.00195452 Iteration 3 RMS(Cart)= 0.00294607 RMS(Int)= 0.00008827 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00008824 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 0.00213 0.00259 -0.00189 0.00069 2.06007 R2 2.51858 0.00864 -0.00897 0.00498 -0.00400 2.51459 R3 2.75179 0.01311 0.00717 -0.00552 0.00165 2.75344 R4 2.03816 0.00075 0.00112 -0.00075 0.00037 2.03853 R5 2.04167 0.00077 0.00136 -0.00074 0.00062 2.04229 R6 2.05938 0.00213 0.00259 -0.00189 0.00069 2.06007 R7 2.51861 0.00861 -0.00897 0.00498 -0.00400 2.51462 R8 2.04140 0.00077 0.00134 -0.00073 0.00061 2.04200 R9 2.03839 0.00076 0.00113 -0.00076 0.00038 2.03877 A1 2.10665 -0.00219 0.00099 -0.00066 0.00013 2.10678 A2 2.02601 -0.00476 -0.00460 0.00296 -0.00183 2.02417 A3 2.14991 0.00697 0.00357 -0.00338 -0.00001 2.14990 A4 2.14023 0.00048 0.00290 -0.00151 0.00138 2.14161 A5 2.13581 0.00288 0.00300 -0.00231 0.00069 2.13651 A6 2.00714 -0.00336 -0.00590 0.00380 -0.00211 2.00503 A7 2.02594 -0.00475 -0.00460 0.00295 -0.00184 2.02410 A8 2.15005 0.00695 0.00358 -0.00339 -0.00001 2.15004 A9 2.10657 -0.00218 0.00098 -0.00066 0.00012 2.10668 A10 2.13752 0.00269 0.00271 -0.00208 0.00063 2.13815 A11 2.13865 0.00066 0.00320 -0.00174 0.00146 2.14011 A12 2.00701 -0.00335 -0.00591 0.00380 -0.00211 2.00489 D1 0.03799 -0.00048 0.00263 0.03328 0.03595 0.07394 D2 -3.09814 -0.00059 0.00301 0.03781 0.04085 -3.05730 D3 3.14019 0.00013 -0.00010 -0.00098 -0.00111 3.13908 D4 0.00405 0.00002 0.00028 0.00355 0.00379 0.00785 D5 0.31698 0.00108 0.02194 0.26393 0.28594 0.60292 D6 -2.78668 0.00045 0.02456 0.29698 0.32155 -2.46514 D7 -2.78690 0.00046 0.02455 0.29679 0.32134 -2.46557 D8 0.39262 -0.00017 0.02717 0.32985 0.35694 0.74956 D9 0.00368 0.00003 0.00025 0.00322 0.00344 0.00712 D10 3.13993 0.00013 -0.00012 -0.00121 -0.00135 3.13858 D11 -3.09829 -0.00059 0.00300 0.03768 0.04071 -3.05758 D12 0.03796 -0.00048 0.00263 0.03325 0.03591 0.07388 Item Value Threshold Converged? Maximum Force 0.013105 0.000450 NO RMS Force 0.003989 0.000300 NO Maximum Displacement 0.516908 0.001800 NO RMS Displacement 0.184552 0.001200 NO Predicted change in Energy=-1.144944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370395 1.431259 0.085877 2 1 0 -2.391847 1.330900 0.453267 3 6 0 -0.863230 2.629417 -0.193165 4 1 0 -1.400534 3.546770 -0.010247 5 1 0 0.117135 2.756057 -0.630005 6 6 0 -0.655225 0.185763 -0.159664 7 1 0 -1.256905 -0.645847 -0.526839 8 6 0 0.635176 0.019555 0.119517 9 1 0 1.240293 0.801287 0.555850 10 1 0 1.155062 -0.907879 -0.063635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090144 0.000000 3 C 1.330662 2.107294 0.000000 4 H 2.117909 2.471362 1.078745 0.000000 5 H 2.116677 3.082132 1.080733 1.820067 0.000000 6 C 1.457058 2.168613 2.452719 3.445893 2.724733 7 H 2.168564 2.481175 3.315670 4.226764 3.670365 8 C 2.452826 3.315703 3.025619 4.074580 2.884197 9 H 2.726432 3.671983 2.885808 3.851248 2.547324 10 H 3.445555 4.226096 4.074646 5.135934 3.849999 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 C 1.330678 2.107251 0.000000 9 H 2.117503 3.082598 1.080582 0.000000 10 H 2.117171 2.469980 1.078869 1.819966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.713170 0.550624 0.149138 2 1 0 1.120881 1.486436 0.531814 3 6 0 1.509496 -0.485763 -0.100720 4 1 0 2.565115 -0.476536 0.121256 5 1 0 1.147565 -1.399028 -0.551205 6 6 0 -0.713024 0.550524 -0.149174 7 1 0 -1.120836 1.486376 -0.531641 8 6 0 -1.509403 -0.485808 0.100826 9 1 0 -1.149076 -1.399806 0.550748 10 1 0 -2.565083 -0.474910 -0.121388 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2608950 5.7871056 4.7175390 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8979857668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000002 0.003485 -0.000005 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472920538408E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008225913 0.003263415 -0.003893482 2 1 -0.001007368 -0.001775010 0.003333781 3 6 0.001676594 0.004770739 -0.000470026 4 1 0.000862236 0.001542417 -0.000975104 5 1 0.000743494 0.002600193 0.000827909 6 6 -0.001326691 -0.008649696 0.003959326 7 1 -0.002037873 0.000021213 -0.003336428 8 6 0.004941398 -0.001158136 0.000368486 9 1 0.002542417 -0.000610350 -0.000812152 10 1 0.001831706 -0.000004785 0.000997689 ------------------------------------------------------------------- Cartesian Forces: Max 0.008649696 RMS 0.003119286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011614021 RMS 0.003548849 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01703 0.01973 0.03052 0.03201 Eigenvalues --- 0.05106 0.05279 0.08394 0.08514 0.10707 Eigenvalues --- 0.10995 0.11473 0.12115 0.15626 0.26060 Eigenvalues --- 0.27201 0.27280 0.27927 0.28091 0.29158 Eigenvalues --- 0.40762 0.54005 0.56839 0.77400 RFO step: Lambda=-1.29729494D-03 EMin= 1.01313188D-03 Quartic linear search produced a step of -0.19451. Iteration 1 RMS(Cart)= 0.02900518 RMS(Int)= 0.00062179 Iteration 2 RMS(Cart)= 0.00069902 RMS(Int)= 0.00018120 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 0.00223 -0.00013 0.00692 0.00678 2.06686 R2 2.51459 0.00941 0.00078 0.00493 0.00570 2.52029 R3 2.75344 0.01161 -0.00032 0.02143 0.02111 2.77455 R4 2.03853 0.00072 -0.00007 0.00271 0.00264 2.04117 R5 2.04229 0.00064 -0.00012 0.00073 0.00061 2.04290 R6 2.06007 0.00223 -0.00013 0.00693 0.00680 2.06687 R7 2.51462 0.00937 0.00078 0.00490 0.00567 2.52029 R8 2.04200 0.00065 -0.00012 0.00094 0.00082 2.04282 R9 2.03877 0.00072 -0.00007 0.00254 0.00247 2.04124 A1 2.10678 0.00005 -0.00002 0.01340 0.01312 2.11990 A2 2.02417 -0.00350 0.00036 -0.01949 -0.01940 2.00477 A3 2.14990 0.00355 0.00000 0.00855 0.00828 2.15818 A4 2.14161 0.00078 -0.00027 0.01228 0.01201 2.15362 A5 2.13651 0.00216 -0.00014 0.01694 0.01680 2.15331 A6 2.00503 -0.00294 0.00041 -0.02921 -0.02880 1.97623 A7 2.02410 -0.00348 0.00036 -0.01945 -0.01936 2.00474 A8 2.15004 0.00353 0.00000 0.00854 0.00827 2.15831 A9 2.10668 0.00006 -0.00002 0.01340 0.01312 2.11980 A10 2.13815 0.00197 -0.00012 0.01558 0.01546 2.15361 A11 2.14011 0.00095 -0.00028 0.01366 0.01338 2.15348 A12 2.00489 -0.00292 0.00041 -0.02923 -0.02882 1.97607 D1 0.07394 -0.00122 -0.00699 -0.04883 -0.05601 0.01792 D2 -3.05730 -0.00184 -0.00794 -0.05041 -0.05855 -3.11585 D3 3.13908 0.00042 0.00022 -0.00946 -0.00904 3.13004 D4 0.00785 -0.00020 -0.00074 -0.01104 -0.01158 -0.00374 D5 0.60292 0.00183 -0.05562 0.10069 0.04466 0.64758 D6 -2.46514 0.00013 -0.06254 0.06147 -0.00107 -2.46621 D7 -2.46557 0.00014 -0.06250 0.06177 -0.00074 -2.46630 D8 0.74956 -0.00157 -0.06943 0.02255 -0.04647 0.70309 D9 0.00712 -0.00018 -0.00067 -0.01047 -0.01094 -0.00382 D10 3.13858 0.00043 0.00026 -0.00901 -0.00855 3.13003 D11 -3.05758 -0.00183 -0.00792 -0.05015 -0.05826 -3.11584 D12 0.07388 -0.00123 -0.00699 -0.04868 -0.05587 0.01801 Item Value Threshold Converged? Maximum Force 0.011614 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.074686 0.001800 NO RMS Displacement 0.028795 0.001200 NO Predicted change in Energy=-6.850240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380286 1.434125 0.074851 2 1 0 -2.398535 1.318372 0.456979 3 6 0 -0.868970 2.636951 -0.190608 4 1 0 -1.408079 3.559789 -0.034291 5 1 0 0.124309 2.785875 -0.590483 6 6 0 -0.657914 0.175565 -0.148519 7 1 0 -1.271549 -0.645330 -0.530429 8 6 0 0.638625 0.010257 0.116738 9 1 0 1.268607 0.792557 0.516389 10 1 0 1.163320 -0.920878 -0.039670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093733 0.000000 3 C 1.333680 2.120753 0.000000 4 H 2.128645 2.499260 1.080140 0.000000 5 H 2.129250 3.100885 1.081056 1.804579 0.000000 6 C 1.468227 2.168501 2.470777 3.468251 2.760602 7 H 2.168484 2.470060 3.324292 4.236486 3.704752 8 C 2.470861 3.324345 3.044146 4.100119 2.910109 9 H 2.761014 3.705124 2.910476 3.889147 2.551058 10 H 3.468298 4.236474 4.100138 5.166091 3.888825 6 7 8 9 10 6 C 0.000000 7 H 1.093741 0.000000 8 C 1.333680 2.120703 0.000000 9 H 2.129382 3.100925 1.081014 0.000000 10 H 2.128598 2.499072 1.080177 1.804480 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.720778 0.554964 0.139510 2 1 0 1.112269 1.495750 0.536888 3 6 0 1.519075 -0.487287 -0.095300 4 1 0 2.581009 -0.479088 0.102011 5 1 0 1.169435 -1.422931 -0.508827 6 6 0 -0.720692 0.554936 -0.139515 7 1 0 -1.112189 1.495733 -0.536883 8 6 0 -1.519097 -0.487227 0.095319 9 1 0 -1.169862 -1.422989 0.508813 10 1 0 -2.581049 -0.478795 -0.102086 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1135747 5.7209928 4.6509085 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7057545617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000492 -0.000019 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465191066586E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001410757 0.001048979 -0.001536089 2 1 0.000436361 -0.000127901 0.000522543 3 6 -0.000285318 0.001097311 0.000153593 4 1 -0.000099099 -0.000121061 -0.000013935 5 1 0.000151932 0.000224207 0.000096716 6 6 0.000188742 -0.001754559 0.001546351 7 1 0.000108307 0.000442574 -0.000525181 8 6 0.000809207 -0.000832557 -0.000170184 9 1 0.000259977 0.000039722 -0.000090438 10 1 -0.000159352 -0.000016714 0.000016623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754559 RMS 0.000702742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294127 RMS 0.000761945 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.73D-04 DEPred=-6.85D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4496D-01 Trust test= 1.13D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01703 0.01950 0.02963 0.03052 Eigenvalues --- 0.05107 0.05167 0.08394 0.08884 0.10556 Eigenvalues --- 0.11011 0.11416 0.12115 0.15626 0.26045 Eigenvalues --- 0.27201 0.27267 0.27927 0.28093 0.29158 Eigenvalues --- 0.41377 0.53399 0.56839 0.72513 RFO step: Lambda=-7.66253216D-05 EMin= 1.01421094D-03 Quartic linear search produced a step of 0.19006. Iteration 1 RMS(Cart)= 0.04963185 RMS(Int)= 0.00096995 Iteration 2 RMS(Cart)= 0.00122268 RMS(Int)= 0.00005088 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 -0.00021 0.00129 -0.00127 0.00002 2.06688 R2 2.52029 0.00095 0.00108 -0.00156 -0.00048 2.51981 R3 2.77455 0.00229 0.00401 0.00188 0.00589 2.78044 R4 2.04117 -0.00006 0.00050 -0.00040 0.00010 2.04127 R5 2.04290 0.00013 0.00012 0.00013 0.00025 2.04315 R6 2.06687 -0.00021 0.00129 -0.00128 0.00001 2.06688 R7 2.52029 0.00094 0.00108 -0.00155 -0.00047 2.51982 R8 2.04282 0.00015 0.00016 0.00018 0.00034 2.04316 R9 2.04124 -0.00007 0.00047 -0.00044 0.00003 2.04127 A1 2.11990 -0.00076 0.00249 -0.00005 0.00236 2.12226 A2 2.00477 -0.00113 -0.00369 -0.00307 -0.00684 1.99793 A3 2.15818 0.00190 0.00157 0.00322 0.00472 2.16290 A4 2.15362 -0.00032 0.00228 -0.00339 -0.00111 2.15251 A5 2.15331 0.00037 0.00319 -0.00145 0.00174 2.15505 A6 1.97623 -0.00004 -0.00547 0.00484 -0.00064 1.97559 A7 2.00474 -0.00113 -0.00368 -0.00305 -0.00681 1.99792 A8 2.15831 0.00188 0.00157 0.00312 0.00461 2.16292 A9 2.11980 -0.00075 0.00249 0.00003 0.00244 2.12224 A10 2.15361 0.00034 0.00294 -0.00158 0.00136 2.15497 A11 2.15348 -0.00031 0.00254 -0.00341 -0.00087 2.15261 A12 1.97607 -0.00003 -0.00548 0.00498 -0.00050 1.97557 D1 0.01792 -0.00024 -0.01065 -0.00463 -0.01533 0.00260 D2 -3.11585 -0.00033 -0.01113 -0.00332 -0.01450 -3.13035 D3 3.13004 0.00014 -0.00172 -0.00009 -0.00176 3.12828 D4 -0.00374 0.00006 -0.00220 0.00122 -0.00093 -0.00467 D5 0.64758 0.00049 0.00849 0.09783 0.10621 0.75379 D6 -2.46621 0.00012 -0.00020 0.09349 0.09329 -2.37292 D7 -2.46630 0.00013 -0.00014 0.09353 0.09339 -2.37291 D8 0.70309 -0.00024 -0.00883 0.08918 0.08046 0.78356 D9 -0.00382 0.00006 -0.00208 0.00121 -0.00081 -0.00464 D10 3.13003 0.00014 -0.00162 -0.00013 -0.00170 3.12833 D11 -3.11584 -0.00032 -0.01107 -0.00336 -0.01449 -3.13033 D12 0.01801 -0.00024 -0.01062 -0.00471 -0.01537 0.00264 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.120097 0.001800 NO RMS Displacement 0.049778 0.001200 NO Predicted change in Energy=-5.908268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369527 1.440303 0.084399 2 1 0 -2.364678 1.314854 0.520531 3 6 0 -0.882644 2.646300 -0.209791 4 1 0 -1.426382 3.563822 -0.038554 5 1 0 0.091870 2.804753 -0.650450 6 6 0 -0.647197 0.181609 -0.158057 7 1 0 -1.257649 -0.614384 -0.593978 8 6 0 0.639771 -0.006408 0.135878 9 1 0 1.268247 0.755160 0.576343 10 1 0 1.157718 -0.938728 -0.035364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093744 0.000000 3 C 1.333428 2.121920 0.000000 4 H 2.127835 2.500167 1.080194 0.000000 5 H 2.130119 3.102519 1.081187 1.804354 0.000000 6 C 1.471345 2.166672 2.476452 3.472863 2.769396 7 H 2.166668 2.487892 3.304586 4.218337 3.676259 8 C 2.476469 3.304604 3.078002 4.128675 2.970039 9 H 2.769346 3.676209 2.969974 3.940521 2.662651 10 H 3.472909 4.218404 4.128671 5.191391 3.940559 6 7 8 9 10 6 C 0.000000 7 H 1.093747 0.000000 8 C 1.333430 2.121916 0.000000 9 H 2.130077 3.102491 1.081192 0.000000 10 H 2.127893 2.500250 1.080191 1.804344 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719363 0.544295 0.154076 2 1 0 1.085687 1.469904 0.607209 3 6 0 1.535530 -0.478314 -0.103166 4 1 0 2.593079 -0.463399 0.116352 5 1 0 1.208268 -1.402452 -0.559053 6 6 0 -0.719352 0.544296 -0.154075 7 1 0 -1.085662 1.469907 -0.607223 8 6 0 -1.535548 -0.478292 0.103163 9 1 0 -1.208233 -1.402400 0.559086 10 1 0 -2.593094 -0.463472 -0.116363 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4474492 5.6087140 4.6269198 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6217019727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001671 -0.000015 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464559733209E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126453 -0.000208257 -0.000389135 2 1 0.000160101 0.000028596 -0.000012468 3 6 -0.000208914 0.000262463 0.000013665 4 1 -0.000053320 -0.000097464 0.000059581 5 1 0.000017370 -0.000055279 0.000033028 6 6 -0.000115016 0.000201681 0.000386978 7 1 0.000105506 0.000124365 0.000012106 8 6 0.000121224 -0.000299535 -0.000010428 9 1 -0.000035336 0.000041282 -0.000032796 10 1 -0.000118068 0.000002147 -0.000060530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389135 RMS 0.000155672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556252 RMS 0.000179274 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.31D-05 DEPred=-5.91D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.7133D-01 Trust test= 1.07D+00 RLast= 1.90D-01 DXMaxT set to 5.71D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00108 0.01703 0.01896 0.02814 0.03052 Eigenvalues --- 0.05053 0.05107 0.08394 0.08935 0.10586 Eigenvalues --- 0.11013 0.11456 0.12116 0.15626 0.25982 Eigenvalues --- 0.27201 0.27264 0.27927 0.28082 0.29158 Eigenvalues --- 0.39248 0.52912 0.56839 0.73216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.99011578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11500 -0.11500 Iteration 1 RMS(Cart)= 0.00231560 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00015 0.00000 -0.00021 -0.00021 2.06667 R2 2.51981 -0.00001 -0.00005 0.00008 0.00002 2.51984 R3 2.78044 -0.00013 0.00068 -0.00096 -0.00029 2.78015 R4 2.04127 -0.00005 0.00001 -0.00017 -0.00016 2.04111 R5 2.04315 -0.00001 0.00003 -0.00012 -0.00010 2.04305 R6 2.06688 -0.00015 0.00000 -0.00021 -0.00021 2.06667 R7 2.51982 -0.00002 -0.00005 0.00007 0.00002 2.51984 R8 2.04316 0.00000 0.00004 -0.00014 -0.00010 2.04306 R9 2.04127 -0.00005 0.00000 -0.00017 -0.00016 2.04110 A1 2.12226 -0.00029 0.00027 -0.00102 -0.00075 2.12151 A2 1.99793 -0.00027 -0.00079 -0.00041 -0.00120 1.99673 A3 2.16290 0.00056 0.00054 0.00144 0.00198 2.16488 A4 2.15251 -0.00012 -0.00013 -0.00085 -0.00098 2.15153 A5 2.15505 0.00000 0.00020 -0.00076 -0.00056 2.15449 A6 1.97559 0.00012 -0.00007 0.00162 0.00154 1.97714 A7 1.99792 -0.00027 -0.00078 -0.00041 -0.00119 1.99673 A8 2.16292 0.00055 0.00053 0.00143 0.00196 2.16488 A9 2.12224 -0.00028 0.00028 -0.00101 -0.00074 2.12151 A10 2.15497 0.00001 0.00016 -0.00066 -0.00051 2.15446 A11 2.15261 -0.00013 -0.00010 -0.00095 -0.00105 2.15156 A12 1.97557 0.00012 -0.00006 0.00162 0.00157 1.97714 D1 0.00260 0.00000 -0.00176 -0.00032 -0.00208 0.00051 D2 -3.13035 -0.00005 -0.00167 -0.00139 -0.00306 -3.13341 D3 3.12828 0.00004 -0.00020 0.00086 0.00066 3.12894 D4 -0.00467 -0.00001 -0.00011 -0.00021 -0.00032 -0.00498 D5 0.75379 0.00005 0.01221 -0.00831 0.00390 0.75769 D6 -2.37292 0.00001 0.01073 -0.00940 0.00132 -2.37160 D7 -2.37291 0.00001 0.01074 -0.00941 0.00133 -2.37159 D8 0.78356 -0.00003 0.00925 -0.01050 -0.00124 0.78231 D9 -0.00464 -0.00001 -0.00009 -0.00025 -0.00034 -0.00497 D10 3.12833 0.00004 -0.00020 0.00081 0.00062 3.12895 D11 -3.13033 -0.00005 -0.00167 -0.00142 -0.00309 -3.13342 D12 0.00264 0.00000 -0.00177 -0.00036 -0.00213 0.00051 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-2.286788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368731 1.440869 0.083340 2 1 0 -2.363163 1.314774 0.520650 3 6 0 -0.883571 2.647667 -0.210466 4 1 0 -1.429599 3.563693 -0.039051 5 1 0 0.091336 2.807136 -0.649762 6 6 0 -0.646300 0.182004 -0.157003 7 1 0 -1.256935 -0.613044 -0.594107 8 6 0 0.640490 -0.007873 0.136560 9 1 0 1.270068 0.753505 0.575646 10 1 0 1.155935 -0.941448 -0.034849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.333441 2.121397 0.000000 4 H 2.127221 2.498488 1.080108 0.000000 5 H 2.129770 3.101866 1.081136 1.805156 0.000000 6 C 1.471194 2.165641 2.477630 3.473225 2.770963 7 H 2.165639 2.486545 3.304364 4.216994 3.676760 8 C 2.477631 3.304368 3.081409 4.131851 2.973911 9 H 2.770937 3.676739 2.973883 3.945023 2.666165 10 H 3.473232 4.217009 4.131849 5.194353 3.945044 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.333440 2.121398 0.000000 9 H 2.129755 3.101858 1.081139 0.000000 10 H 2.127233 2.498512 1.080105 1.805158 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719428 0.543608 0.153380 2 1 0 1.084558 1.468912 0.607833 3 6 0 1.537255 -0.477903 -0.103012 4 1 0 2.594530 -0.460260 0.117198 5 1 0 1.210840 -1.402885 -0.557672 6 6 0 -0.719430 0.543609 -0.153378 7 1 0 -1.084553 1.468911 -0.607841 8 6 0 -1.537259 -0.477901 0.103010 9 1 0 -1.210817 -1.402873 0.557679 10 1 0 -2.594532 -0.460284 -0.117196 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4870570 5.5997144 4.6220219 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6159506586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000107 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464531881403E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196318 -0.000158223 -0.000051394 2 1 -0.000008000 0.000023523 -0.000057691 3 6 -0.000126520 0.000025954 0.000042797 4 1 -0.000002578 -0.000007224 0.000009986 5 1 -0.000005768 0.000022930 -0.000028021 6 6 -0.000039028 0.000247470 0.000049615 7 1 0.000016332 -0.000019006 0.000058011 8 6 -0.000040380 -0.000118248 -0.000040749 9 1 0.000018085 -0.000017833 0.000027894 10 1 -0.000008462 0.000000657 -0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247470 RMS 0.000077088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261633 RMS 0.000084661 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.79D-06 DEPred=-2.29D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 9.6086D-01 2.4827D-02 Trust test= 1.22D+00 RLast= 8.28D-03 DXMaxT set to 5.71D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.01703 0.01984 0.03052 0.03079 Eigenvalues --- 0.05107 0.05271 0.08394 0.08811 0.10679 Eigenvalues --- 0.11013 0.11437 0.12114 0.15626 0.23124 Eigenvalues --- 0.27155 0.27202 0.27927 0.28123 0.29158 Eigenvalues --- 0.29620 0.52897 0.56840 0.72197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.85043576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29336 -0.29761 0.00425 Iteration 1 RMS(Cart)= 0.00165994 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 -0.00002 -0.00006 0.00014 0.00007 2.06674 R2 2.51984 -0.00002 0.00001 -0.00001 0.00000 2.51984 R3 2.78015 -0.00012 -0.00011 -0.00044 -0.00055 2.77961 R4 2.04111 0.00000 -0.00005 0.00002 -0.00003 2.04108 R5 2.04305 0.00001 -0.00003 0.00001 -0.00002 2.04303 R6 2.06667 -0.00002 -0.00006 0.00014 0.00007 2.06674 R7 2.51984 -0.00002 0.00001 -0.00001 0.00000 2.51984 R8 2.04306 0.00001 -0.00003 0.00000 -0.00003 2.04303 R9 2.04110 0.00000 -0.00005 0.00002 -0.00002 2.04108 A1 2.12151 -0.00016 -0.00023 -0.00049 -0.00073 2.12078 A2 1.99673 -0.00011 -0.00032 -0.00006 -0.00038 1.99635 A3 2.16488 0.00026 0.00056 0.00055 0.00111 2.16599 A4 2.15153 -0.00003 -0.00028 0.00002 -0.00026 2.15127 A5 2.15449 0.00004 -0.00017 0.00017 0.00000 2.15449 A6 1.97714 -0.00001 0.00046 -0.00019 0.00027 1.97740 A7 1.99673 -0.00010 -0.00032 -0.00006 -0.00038 1.99635 A8 2.16488 0.00026 0.00056 0.00055 0.00110 2.16598 A9 2.12151 -0.00016 -0.00023 -0.00050 -0.00073 2.12078 A10 2.15446 0.00004 -0.00015 0.00019 0.00004 2.15450 A11 2.15156 -0.00003 -0.00031 0.00000 -0.00030 2.15126 A12 1.97714 -0.00001 0.00046 -0.00020 0.00026 1.97740 D1 0.00051 0.00003 -0.00055 0.00090 0.00036 0.00087 D2 -3.13341 0.00004 -0.00084 0.00112 0.00028 -3.13313 D3 3.12894 -0.00001 0.00020 -0.00007 0.00013 3.12907 D4 -0.00498 0.00000 -0.00009 0.00014 0.00005 -0.00493 D5 0.75769 -0.00003 0.00069 0.00021 0.00090 0.75859 D6 -2.37160 0.00000 -0.00001 0.00114 0.00113 -2.37047 D7 -2.37159 0.00000 -0.00001 0.00113 0.00112 -2.37046 D8 0.78231 0.00004 -0.00071 0.00206 0.00135 0.78367 D9 -0.00497 0.00000 -0.00010 0.00015 0.00005 -0.00493 D10 3.12895 -0.00001 0.00019 -0.00007 0.00012 3.12907 D11 -3.13342 0.00004 -0.00084 0.00113 0.00029 -3.13313 D12 0.00051 0.00003 -0.00056 0.00092 0.00036 0.00087 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.003735 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-5.084457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367916 1.441199 0.083182 2 1 0 -2.362190 1.314773 0.520852 3 6 0 -0.884274 2.648530 -0.210938 4 1 0 -1.431399 3.563795 -0.039051 5 1 0 0.090183 2.809068 -0.650815 6 6 0 -0.645601 0.182545 -0.156850 7 1 0 -1.256433 -0.612207 -0.594310 8 6 0 0.640885 -0.008897 0.137035 9 1 0 1.271181 0.751529 0.576704 10 1 0 1.155093 -0.943052 -0.034852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093673 0.000000 3 C 1.333440 2.121004 0.000000 4 H 2.127059 2.497591 1.080093 0.000000 5 H 2.129758 3.101589 1.081125 1.805292 0.000000 6 C 1.470906 2.165156 2.478098 3.473356 2.772003 7 H 2.165156 2.485868 3.304222 4.216386 3.677185 8 C 2.478096 3.304221 3.083685 4.133944 2.977400 9 H 2.772010 3.677193 2.977411 3.948662 2.671147 10 H 3.473350 4.216381 4.133943 5.196309 3.948652 6 7 8 9 10 6 C 0.000000 7 H 1.093673 0.000000 8 C 1.333440 2.121005 0.000000 9 H 2.129764 3.101593 1.081124 0.000000 10 H 2.127052 2.497581 1.080093 1.805293 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719270 0.542968 0.153433 2 1 0 1.083884 1.468298 0.608341 3 6 0 1.538401 -0.477494 -0.102975 4 1 0 2.595474 -0.458523 0.118016 5 1 0 1.213296 -1.402616 -0.558263 6 6 0 -0.719270 0.542968 -0.153432 7 1 0 -1.083885 1.468297 -0.608341 8 6 0 -1.538399 -0.477496 0.102974 9 1 0 -1.213304 -1.402619 0.558265 10 1 0 -2.595471 -0.458515 -0.118020 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155695 5.5934523 4.6193370 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6119480939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000092 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525063736E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087541 -0.000007933 0.000023415 2 1 -0.000034094 0.000006949 -0.000033281 3 6 -0.000058212 -0.000037722 0.000031925 4 1 0.000005992 0.000011570 -0.000004692 5 1 -0.000002291 0.000028427 -0.000021186 6 6 0.000038264 0.000081253 -0.000023288 7 1 -0.000011222 -0.000033010 0.000033387 8 6 -0.000062769 -0.000032700 -0.000031915 9 1 0.000022862 -0.000016104 0.000020872 10 1 0.000013928 -0.000000730 0.000004764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087541 RMS 0.000034775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096149 RMS 0.000033695 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.82D-07 DEPred=-5.08D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.17D-03 DXMaxT set to 5.71D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.01703 0.01937 0.02956 0.03052 Eigenvalues --- 0.05107 0.05294 0.08394 0.10170 0.10474 Eigenvalues --- 0.11013 0.11537 0.12120 0.14487 0.15626 Eigenvalues --- 0.27002 0.27201 0.27927 0.28170 0.29158 Eigenvalues --- 0.29655 0.52931 0.56840 0.73004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.85865527D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67588 -0.74190 0.04529 0.02073 Iteration 1 RMS(Cart)= 0.00221872 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06674 0.00002 0.00006 0.00008 0.00014 2.06688 R2 2.51984 -0.00002 0.00001 -0.00005 -0.00004 2.51980 R3 2.77961 0.00000 -0.00047 0.00016 -0.00031 2.77930 R4 2.04108 0.00001 -0.00001 0.00004 0.00003 2.04111 R5 2.04303 0.00001 -0.00001 0.00002 0.00001 2.04304 R6 2.06674 0.00002 0.00006 0.00008 0.00014 2.06688 R7 2.51984 -0.00002 0.00001 -0.00005 -0.00004 2.51980 R8 2.04303 0.00001 -0.00002 0.00003 0.00001 2.04304 R9 2.04108 0.00001 -0.00001 0.00003 0.00003 2.04111 A1 2.12078 -0.00006 -0.00049 -0.00007 -0.00056 2.12022 A2 1.99635 -0.00004 -0.00004 -0.00015 -0.00018 1.99617 A3 2.16599 0.00010 0.00052 0.00021 0.00073 2.16672 A4 2.15127 0.00000 -0.00009 0.00003 -0.00006 2.15121 A5 2.15449 0.00003 0.00000 0.00022 0.00022 2.15471 A6 1.97740 -0.00003 0.00009 -0.00025 -0.00016 1.97724 A7 1.99635 -0.00004 -0.00004 -0.00015 -0.00019 1.99617 A8 2.16598 0.00010 0.00052 0.00022 0.00074 2.16672 A9 2.12078 -0.00006 -0.00049 -0.00007 -0.00056 2.12022 A10 2.15450 0.00003 0.00003 0.00019 0.00022 2.15472 A11 2.15126 0.00000 -0.00012 0.00006 -0.00006 2.15120 A12 1.97740 -0.00003 0.00009 -0.00025 -0.00017 1.97724 D1 0.00087 0.00001 0.00070 -0.00013 0.00057 0.00144 D2 -3.13313 0.00003 0.00069 -0.00001 0.00068 -3.13245 D3 3.12907 -0.00002 0.00008 -0.00016 -0.00009 3.12898 D4 -0.00493 0.00000 0.00007 -0.00005 0.00003 -0.00491 D5 0.75859 -0.00003 -0.00185 -0.00302 -0.00487 0.75372 D6 -2.37047 0.00000 -0.00126 -0.00299 -0.00425 -2.37472 D7 -2.37046 0.00000 -0.00126 -0.00299 -0.00426 -2.37472 D8 0.78367 0.00002 -0.00067 -0.00296 -0.00363 0.78003 D9 -0.00493 0.00000 0.00007 -0.00005 0.00002 -0.00491 D10 3.12907 -0.00002 0.00007 -0.00016 -0.00009 3.12898 D11 -3.13313 0.00003 0.00070 -0.00002 0.00068 -3.13245 D12 0.00087 0.00001 0.00070 -0.00013 0.00057 0.00144 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006143 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-1.761876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367917 1.441236 0.082487 2 1 0 -2.363396 1.314828 0.517602 3 6 0 -0.884156 2.648840 -0.210215 4 1 0 -1.432051 3.563808 -0.039112 5 1 0 0.091066 2.810144 -0.648124 6 6 0 -0.645568 0.182528 -0.156157 7 1 0 -1.256993 -0.613275 -0.591060 8 6 0 0.641211 -0.008952 0.136312 9 1 0 1.272559 0.751747 0.574011 10 1 0 1.154775 -0.943622 -0.034788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093747 0.000000 3 C 1.333419 2.120721 0.000000 4 H 2.127019 2.497048 1.080107 0.000000 5 H 2.129867 3.101496 1.081131 1.805212 0.000000 6 C 1.470743 2.164945 2.478415 3.473515 2.772910 7 H 2.164945 2.484117 3.305366 4.217026 3.679717 8 C 2.478415 3.305366 3.083940 4.134465 2.977466 9 H 2.772923 3.679730 2.977481 3.949496 2.669557 10 H 3.473511 4.217020 4.134465 5.196981 3.949484 6 7 8 9 10 6 C 0.000000 7 H 1.093747 0.000000 8 C 1.333418 2.120720 0.000000 9 H 2.129874 3.101500 1.081130 0.000000 10 H 2.127012 2.497036 1.080108 1.805211 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719357 0.543042 0.152637 2 1 0 1.084769 1.469407 0.604968 3 6 0 1.538562 -0.477659 -0.102465 4 1 0 2.595829 -0.457874 0.117596 5 1 0 1.213584 -1.403826 -0.555728 6 6 0 -0.719356 0.543041 -0.152637 7 1 0 -1.084769 1.469407 -0.604967 8 6 0 -1.538561 -0.477660 0.102465 9 1 0 -1.213597 -1.403831 0.555727 10 1 0 -2.595828 -0.457862 -0.117598 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5197183 5.5933642 4.6175715 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107631710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522695199E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008327 0.000024343 0.000032632 2 1 -0.000017612 -0.000000177 -0.000009324 3 6 -0.000000960 -0.000004171 0.000006029 4 1 0.000004101 0.000008718 -0.000004048 5 1 -0.000000454 0.000011837 -0.000008557 6 6 0.000016414 -0.000018213 -0.000032370 7 1 -0.000009037 -0.000015156 0.000009318 8 6 -0.000003652 -0.000000670 -0.000006302 9 1 0.000009315 -0.000005833 0.000008482 10 1 0.000010213 -0.000000677 0.000004142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032632 RMS 0.000012802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048839 RMS 0.000011920 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.37D-07 DEPred=-1.76D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.76D-03 DXMaxT set to 5.71D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.01703 0.01926 0.02744 0.03052 Eigenvalues --- 0.05106 0.05110 0.08394 0.09668 0.10726 Eigenvalues --- 0.11013 0.11571 0.12123 0.14634 0.15626 Eigenvalues --- 0.26988 0.27201 0.27927 0.28119 0.29158 Eigenvalues --- 0.29543 0.53804 0.56840 0.76269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.44985717D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49414 -0.71605 0.18896 0.03676 -0.00381 Iteration 1 RMS(Cart)= 0.00115470 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 0.00001 0.00006 -0.00002 0.00004 2.06693 R2 2.51980 0.00002 -0.00002 0.00005 0.00003 2.51982 R3 2.77930 0.00005 0.00000 0.00005 0.00005 2.77935 R4 2.04111 0.00000 0.00002 0.00000 0.00002 2.04113 R5 2.04304 0.00000 0.00001 0.00000 0.00001 2.04305 R6 2.06688 0.00001 0.00006 -0.00002 0.00004 2.06693 R7 2.51980 0.00002 -0.00002 0.00005 0.00003 2.51982 R8 2.04304 0.00000 0.00002 0.00000 0.00001 2.04305 R9 2.04111 0.00000 0.00002 -0.00001 0.00002 2.04113 A1 2.12022 -0.00001 -0.00008 -0.00001 -0.00009 2.12013 A2 1.99617 0.00000 0.00001 0.00000 0.00001 1.99618 A3 2.16672 0.00001 0.00007 0.00001 0.00008 2.16680 A4 2.15121 0.00000 0.00006 -0.00001 0.00004 2.15126 A5 2.15471 0.00001 0.00013 -0.00002 0.00011 2.15482 A6 1.97724 -0.00001 -0.00019 0.00004 -0.00015 1.97709 A7 1.99617 0.00000 0.00001 0.00001 0.00001 1.99618 A8 2.16672 0.00001 0.00007 0.00000 0.00008 2.16680 A9 2.12022 -0.00001 -0.00008 -0.00001 -0.00009 2.12013 A10 2.15472 0.00001 0.00012 -0.00003 0.00010 2.15482 A11 2.15120 0.00001 0.00007 -0.00001 0.00006 2.15126 A12 1.97724 -0.00001 -0.00019 0.00004 -0.00015 1.97709 D1 0.00144 0.00000 0.00021 0.00008 0.00030 0.00174 D2 -3.13245 0.00001 0.00032 0.00009 0.00041 -3.13204 D3 3.12898 -0.00001 -0.00010 0.00006 -0.00004 3.12894 D4 -0.00491 0.00000 0.00001 0.00007 0.00008 -0.00483 D5 0.75372 -0.00001 -0.00233 -0.00029 -0.00262 0.75109 D6 -2.37472 0.00000 -0.00204 -0.00027 -0.00231 -2.37703 D7 -2.37472 0.00000 -0.00204 -0.00027 -0.00231 -2.37703 D8 0.78003 0.00001 -0.00175 -0.00025 -0.00200 0.77804 D9 -0.00491 0.00000 0.00001 0.00007 0.00008 -0.00483 D10 3.12898 -0.00001 -0.00010 0.00006 -0.00003 3.12894 D11 -3.13245 0.00001 0.00032 0.00009 0.00041 -3.13204 D12 0.00144 0.00000 0.00021 0.00008 0.00030 0.00174 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003051 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-1.911400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368123 1.441186 0.082211 2 1 0 -2.364221 1.314863 0.515989 3 6 0 -0.883940 2.648813 -0.209761 4 1 0 -1.431910 3.563831 -0.039102 5 1 0 0.091712 2.810224 -0.646690 6 6 0 -0.645717 0.182375 -0.155881 7 1 0 -1.257382 -0.614005 -0.589446 8 6 0 0.641296 -0.008757 0.135858 9 1 0 1.272943 0.752266 0.572576 10 1 0 1.154873 -0.943513 -0.034798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333433 2.120699 0.000000 4 H 2.127066 2.497035 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773137 7 H 2.164993 2.483468 3.305995 4.217541 3.680852 8 C 2.478503 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680854 2.976758 3.949086 2.667790 10 H 3.473613 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101538 1.081137 0.000000 10 H 2.127066 2.497034 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142674 5.5945820 4.6172162 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105538694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522443823E-01 A.U. after 8 cycles NFock= 7 Conv=0.97D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003545 0.000012126 0.000002317 2 1 -0.000000175 0.000000307 -0.000000369 3 6 -0.000001158 -0.000004160 0.000000977 4 1 0.000000089 0.000000149 -0.000000397 5 1 -0.000000302 0.000000514 0.000000090 6 6 0.000009216 -0.000009296 -0.000002177 7 1 0.000000184 -0.000000288 0.000000361 8 6 -0.000004745 0.000001102 -0.000001105 9 1 0.000000252 -0.000000480 -0.000000113 10 1 0.000000184 0.000000027 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012126 RMS 0.000003592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010571 RMS 0.000002122 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.51D-08 DEPred=-1.91D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.71D-03 DXMaxT set to 5.71D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00096 0.01703 0.01937 0.02751 0.03052 Eigenvalues --- 0.05057 0.05107 0.08394 0.08997 0.10612 Eigenvalues --- 0.11013 0.11454 0.12115 0.14578 0.15626 Eigenvalues --- 0.26994 0.27201 0.27927 0.28071 0.29138 Eigenvalues --- 0.29158 0.51712 0.56841 0.72953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.15138907D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02256 -0.00021 -0.04844 0.03049 -0.00440 Iteration 1 RMS(Cart)= 0.00004986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R3 2.77935 0.00001 0.00001 0.00002 0.00002 2.77937 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 1.99618 0.00000 0.00000 0.00000 0.00000 1.99618 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00001 0.00000 0.00001 2.15483 A6 1.97709 0.00000 -0.00001 0.00000 -0.00001 1.97708 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15482 0.00000 0.00000 0.00000 0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97709 0.00000 -0.00001 0.00000 -0.00001 1.97708 D1 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D2 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D3 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D4 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D5 0.75109 0.00000 -0.00017 0.00007 -0.00010 0.75099 D6 -2.37703 0.00000 -0.00017 0.00008 -0.00009 -2.37712 D7 -2.37703 0.00000 -0.00017 0.00008 -0.00009 -2.37712 D8 0.77804 0.00000 -0.00017 0.00009 -0.00008 0.77795 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D11 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.973622D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3725 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.258 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.462 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2786 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3725 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1485 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4745 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4621 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0995 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4525 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2752 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2768 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0346 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1937 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1936 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5781 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2753 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4525 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368123 1.441186 0.082211 2 1 0 -2.364221 1.314863 0.515989 3 6 0 -0.883940 2.648813 -0.209761 4 1 0 -1.431910 3.563831 -0.039102 5 1 0 0.091712 2.810224 -0.646690 6 6 0 -0.645717 0.182375 -0.155881 7 1 0 -1.257382 -0.614005 -0.589446 8 6 0 0.641296 -0.008757 0.135858 9 1 0 1.272943 0.752266 0.572576 10 1 0 1.154873 -0.943513 -0.034798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333433 2.120699 0.000000 4 H 2.127066 2.497035 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773137 7 H 2.164993 2.483468 3.305995 4.217541 3.680852 8 C 2.478503 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680854 2.976758 3.949086 2.667790 10 H 3.473613 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101538 1.081137 0.000000 10 H 2.127066 2.497034 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142674 5.5945820 4.6172162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 -0.00226 2 1PX -0.05421 0.22631 0.23244 0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23132 0.13395 0.30507 4 1PZ -0.03971 -0.01370 -0.01213 0.12955 0.11790 5 2 H 1S 0.18136 0.13800 -0.19873 0.27755 0.26568 6 3 C 1S 0.36781 0.47758 0.37312 -0.22776 0.04131 7 1PX -0.11686 -0.02857 0.10602 -0.12951 0.34816 8 1PY 0.10338 0.09706 -0.13104 0.29623 0.14091 9 1PZ 0.02204 0.02765 -0.01883 0.11764 0.09464 10 4 H 1S 0.12215 0.21094 0.22886 -0.17464 0.25330 11 5 H 1S 0.14536 0.17416 0.22755 -0.26517 -0.14755 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 -0.00226 13 1PX 0.05421 0.22631 -0.23244 0.14597 -0.29116 14 1PY -0.08924 0.10313 -0.23132 -0.13394 0.30507 15 1PZ 0.03971 -0.01370 0.01213 0.12955 -0.11790 16 7 H 1S 0.18136 -0.13800 -0.19873 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 0.04131 18 1PX 0.11686 -0.02857 -0.10602 -0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 -0.29623 0.14091 20 1PZ -0.02204 0.02765 0.01883 0.11764 -0.09464 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.12215 -0.21094 0.22886 0.17464 0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00866 -0.05360 -0.08176 -0.05076 -0.02544 2 1PX 0.31054 -0.04404 0.06034 0.40071 -0.08553 3 1PY -0.30629 0.24133 -0.20671 0.14847 -0.32681 4 1PZ -0.00017 0.24781 -0.25008 0.11117 0.38973 5 2 H 1S -0.11287 0.17837 -0.25738 0.23391 -0.14544 6 3 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 7 1PX -0.15642 0.44843 0.19217 -0.31086 -0.14289 8 1PY 0.40269 -0.07144 0.38442 -0.11574 -0.06709 9 1PZ 0.16567 0.15123 0.08610 -0.12736 0.42740 10 4 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01836 11 5 H 1S -0.27100 -0.09249 -0.31054 0.21707 -0.04653 12 6 C 1S 0.00866 0.05360 0.08176 -0.05076 0.02544 13 1PX -0.31054 -0.04404 0.06034 -0.40071 -0.08553 14 1PY -0.30628 -0.24133 0.20671 0.14847 0.32681 15 1PZ 0.00017 0.24781 -0.25008 -0.11117 0.38973 16 7 H 1S -0.11287 -0.17837 0.25738 0.23391 0.14544 17 8 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 18 1PX 0.15642 0.44844 0.19217 0.31086 -0.14289 19 1PY 0.40269 0.07144 -0.38442 -0.11574 0.06709 20 1PZ -0.16567 0.15123 0.08610 0.12736 0.42740 21 9 H 1S -0.27100 0.09249 0.31054 0.21707 0.04653 22 10 H 1S -0.09522 -0.32548 -0.17137 -0.27259 0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S 0.00547 0.00902 0.00688 -0.27189 -0.03600 2 1PX -0.07224 0.08608 -0.09146 0.57613 0.04525 3 1PY -0.11066 0.16873 -0.21619 0.02104 -0.35060 4 1PZ 0.41746 -0.41344 0.49317 0.12137 -0.20127 5 2 H 1S 0.06056 0.04697 0.06011 -0.05919 0.39829 6 3 C 1S -0.02270 -0.02399 -0.03303 0.00370 -0.08192 7 1PX -0.07057 -0.07671 0.10636 0.13603 0.01765 8 1PY -0.23480 -0.23124 0.13211 0.00092 -0.29746 9 1PZ 0.49372 0.48054 -0.40994 0.03069 -0.09042 10 4 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08776 11 5 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25140 12 6 C 1S 0.00547 -0.00902 0.00688 0.27189 -0.03600 13 1PX 0.07224 0.08608 0.09146 0.57613 -0.04525 14 1PY -0.11066 -0.16873 -0.21619 -0.02104 -0.35060 15 1PZ -0.41746 -0.41344 -0.49317 0.12137 0.20127 16 7 H 1S 0.06056 -0.04697 0.06011 0.05919 0.39829 17 8 C 1S -0.02270 0.02399 -0.03303 -0.00370 -0.08192 18 1PX 0.07057 -0.07671 -0.10636 0.13603 -0.01765 19 1PY -0.23480 0.23124 0.13211 -0.00092 -0.29746 20 1PZ -0.49372 0.48054 0.40994 0.03069 0.09042 21 9 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25140 22 10 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08776 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24516 -0.39087 0.26639 -0.04283 -0.23185 2 1PX -0.04805 -0.15176 0.17599 0.22242 -0.20498 3 1PY 0.29876 0.22519 -0.14656 0.12026 0.03923 4 1PZ 0.07869 0.03272 -0.04455 0.08822 -0.00859 5 2 H 1S -0.43702 0.15055 -0.10876 -0.14941 0.18340 6 3 C 1S -0.07948 0.19043 -0.09230 -0.17747 0.40738 7 1PX 0.07978 -0.22669 0.44251 -0.37063 0.11923 8 1PY 0.18253 0.36090 -0.12673 -0.07864 0.09181 9 1PZ 0.10780 0.11594 0.04471 -0.10392 0.05646 10 4 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 11 5 H 1S 0.30249 0.13352 0.13414 -0.08339 -0.15138 12 6 C 1S -0.24516 0.39088 0.26637 0.04283 -0.23185 13 1PX -0.04805 -0.15176 -0.17599 0.22242 0.20499 14 1PY -0.29876 -0.22520 -0.14655 -0.12026 0.03923 15 1PZ 0.07869 0.03272 0.04454 0.08822 0.00860 16 7 H 1S 0.43703 -0.15055 -0.10876 0.14940 0.18341 17 8 C 1S 0.07948 -0.19044 -0.09230 0.17746 0.40738 18 1PX 0.07978 -0.22670 -0.44251 -0.37062 -0.11924 19 1PY -0.18253 -0.36090 -0.12672 0.07864 0.09181 20 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05646 21 9 H 1S -0.30249 -0.13352 0.13414 0.08339 -0.15138 22 10 H 1S 0.04510 -0.02367 -0.34984 -0.45970 -0.39277 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17920 -0.01338 2 1PX -0.11239 0.02092 3 1PY -0.15711 -0.28338 4 1PZ -0.10937 -0.08054 5 2 H 1S 0.27962 0.20742 6 3 C 1S -0.20142 -0.37800 7 1PX 0.07843 0.06679 8 1PY 0.30195 0.14906 9 1PZ 0.14616 0.06872 10 4 H 1S 0.02442 0.16869 11 5 H 1S 0.42493 0.40845 12 6 C 1S -0.17920 0.01338 13 1PX 0.11239 0.02091 14 1PY -0.15711 0.28338 15 1PZ 0.10937 -0.08054 16 7 H 1S 0.27962 -0.20742 17 8 C 1S -0.20142 0.37800 18 1PX -0.07843 0.06679 19 1PY 0.30195 -0.14906 20 1PZ -0.14616 0.06872 21 9 H 1S 0.42493 -0.40845 22 10 H 1S 0.02442 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01170 0.97876 3 1PY 0.05837 0.02667 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99013 5 2 H 1S 0.56274 0.27287 0.68032 0.32758 0.85877 6 3 C 1S 0.32541 0.30038 -0.39592 -0.09594 -0.00798 7 1PX -0.32349 -0.11399 0.40496 -0.05719 0.00465 8 1PY 0.38963 0.39578 -0.19115 -0.39959 -0.02166 9 1PZ 0.09261 -0.05572 -0.40220 0.79962 -0.01317 10 4 H 1S -0.01424 0.00119 0.00991 0.00282 -0.02232 11 5 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 12 6 C 1S 0.26147 -0.46085 -0.02298 -0.10659 -0.02064 13 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.02969 14 1PY -0.02298 0.02241 0.09257 0.01956 0.01341 15 1PZ 0.10659 -0.18305 -0.01956 0.18111 0.01623 16 7 H 1S -0.02064 0.02969 0.01341 -0.01623 -0.00239 17 8 C 1S -0.00453 0.01081 0.00785 0.00458 0.03270 18 1PX -0.01840 0.02878 -0.00177 0.02116 0.04104 19 1PY 0.00050 0.00663 -0.01071 0.01217 0.00360 20 1PZ -0.01514 -0.00265 -0.03009 -0.01011 -0.07034 21 9 H 1S -0.01915 0.02848 0.00013 0.00392 0.00638 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01770 -0.01135 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.03933 1.09644 8 1PY -0.05134 0.04586 1.06593 9 1PZ -0.00989 0.02896 0.02953 1.04956 10 4 H 1S 0.55679 0.79037 0.04339 0.17568 0.85116 11 5 H 1S 0.55356 -0.27012 -0.68629 -0.34069 -0.00047 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.05261 13 1PX -0.01081 0.02878 -0.00663 -0.00265 0.07809 14 1PY 0.00785 0.00177 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01217 -0.01011 0.01770 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 -0.01135 17 8 C 1S -0.01060 0.01277 0.01819 -0.03163 0.00386 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00206 19 1PY 0.01819 0.00471 0.04769 -0.09508 -0.00700 20 1PZ 0.03163 0.00010 0.09508 -0.13933 -0.01000 21 9 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10586 13 1PX -0.02848 -0.01170 0.97876 14 1PY 0.00013 0.05837 -0.02667 1.03798 15 1PZ -0.00392 -0.02512 0.00894 -0.03115 0.99013 16 7 H 1S 0.00638 0.56274 -0.27287 0.68032 -0.32758 17 8 C 1S 0.00229 0.32541 -0.30038 -0.39592 0.09594 18 1PX 0.00958 0.32349 -0.11399 -0.40496 -0.05719 19 1PY -0.00111 0.38963 -0.39578 -0.19115 0.39959 20 1PZ -0.00728 -0.09261 -0.05572 0.40220 0.79962 21 9 H 1S 0.01502 0.00428 0.01144 0.01451 -0.00338 22 10 H 1S -0.00279 -0.01424 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09644 19 1PY -0.02166 -0.05134 -0.04586 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02953 1.04956 21 9 H 1S 0.08890 0.55356 0.27012 -0.68629 0.34069 22 10 H 1S -0.02232 0.55679 -0.79037 0.04339 -0.17568 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06593 9 1PZ 0.00000 0.00000 0.00000 1.04956 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09644 8 1PY 1.06593 9 1PZ 1.04956 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331125 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112720 2 H 0.141229 3 C -0.331125 4 H 0.148838 5 H 0.153779 6 C -0.112720 7 H 0.141228 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028508 3 C -0.028508 6 C 0.028508 8 C -0.028508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061055386939D+01 E-N=-1.143415582648D+02 KE=-1.311230454512D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544816 -0.475383 7 O -0.536713 -0.498302 8 O -0.471848 -0.460860 9 O -0.434988 -0.423351 10 O -0.413326 -0.383747 11 O -0.358999 -0.340428 12 V 0.019436 -0.241451 13 V 0.063594 -0.213471 14 V 0.159983 -0.164497 15 V 0.195744 -0.190143 16 V 0.210839 -0.215668 17 V 0.214463 -0.145246 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233338 -0.205550 21 V 0.235897 -0.192304 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230454512D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C4H6|MH4815|05-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-1.3681227482,1.4411856704,0. 0822114795|H,-2.3642214503,1.3148633553,0.5159885047|C,-0.8839404515,2 .648812998,-0.2097610176|H,-1.4319104119,3.5638309748,-0.0391015651|H, 0.0917117912,2.8102238059,-0.6466903623|C,-0.6457172755,0.1823746673,- 0.1558806768|H,-1.2573816998,-0.6140050259,-0.5894455482|C,0.641295765 4,-0.008757102,0.1358579541|H,1.2729431141,0.7522664917,0.5725758156|H ,1.1548726066,-0.9435132955,-0.0347978839||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464522|RMSD=9.689e-009|RMSF=3.592e-006|Dipole=-0.0487036 ,-0.0279514,0.0000064|PG=C01 [X(C4H6)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:04:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3681227482,1.4411856704,0.0822114795 H,0,-2.3642214503,1.3148633553,0.5159885047 C,0,-0.8839404515,2.648812998,-0.2097610176 H,0,-1.4319104119,3.5638309748,-0.0391015651 H,0,0.0917117912,2.8102238059,-0.6466903623 C,0,-0.6457172755,0.1823746673,-0.1558806768 H,0,-1.2573816998,-0.6140050259,-0.5894455482 C,0,0.6412957654,-0.008757102,0.1358579541 H,0,1.2729431141,0.7522664917,0.5725758156 H,0,1.1548726066,-0.9435132955,-0.0347978839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4745 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3725 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1484 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.258 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.462 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2786 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3725 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1485 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4745 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4621 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.258 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2786 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0995 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4525 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2752 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2768 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.0346 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1937 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1936 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.5781 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.2767 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.2753 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4525 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368123 1.441186 0.082211 2 1 0 -2.364221 1.314863 0.515989 3 6 0 -0.883940 2.648813 -0.209761 4 1 0 -1.431910 3.563831 -0.039102 5 1 0 0.091712 2.810224 -0.646690 6 6 0 -0.645717 0.182375 -0.155881 7 1 0 -1.257382 -0.614005 -0.589446 8 6 0 0.641296 -0.008757 0.135858 9 1 0 1.272943 0.752266 0.572576 10 1 0 1.154873 -0.943513 -0.034798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333433 2.120699 0.000000 4 H 2.127066 2.497035 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773137 7 H 2.164993 2.483468 3.305995 4.217541 3.680852 8 C 2.478503 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680854 2.976758 3.949086 2.667790 10 H 3.473613 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101538 1.081137 0.000000 10 H 2.127066 2.497034 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142674 5.5945820 4.6172162 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359561596908 1.026565190837 0.287736482325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.051049242916 2.778077608765 1.139927709562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.907150189803 -0.902991545532 -0.193191265301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.905344065131 -0.865524605993 0.221553502119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.292597357696 -2.653998158805 -1.047807192897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359560562364 1.026565378420 -0.287736299293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.051048011648 2.778077858033 -1.139927606244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.907150803583 -0.902991164915 0.193191193161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.292600811346 -2.653998002229 1.047808231651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905344367339 -0.865521852625 -0.221555309545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105538694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_butadiene_pm6opt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522443824E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 -0.00226 2 1PX -0.05421 0.22631 0.23244 0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23132 0.13395 0.30507 4 1PZ -0.03971 -0.01370 -0.01213 0.12955 0.11790 5 2 H 1S 0.18136 0.13800 -0.19873 0.27755 0.26568 6 3 C 1S 0.36781 0.47758 0.37312 -0.22776 0.04131 7 1PX -0.11686 -0.02857 0.10602 -0.12951 0.34816 8 1PY 0.10338 0.09706 -0.13104 0.29623 0.14091 9 1PZ 0.02204 0.02765 -0.01883 0.11764 0.09464 10 4 H 1S 0.12215 0.21094 0.22886 -0.17464 0.25330 11 5 H 1S 0.14536 0.17416 0.22755 -0.26517 -0.14755 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 -0.00226 13 1PX 0.05421 0.22631 -0.23244 0.14597 -0.29116 14 1PY -0.08924 0.10313 -0.23132 -0.13394 0.30507 15 1PZ 0.03971 -0.01370 0.01213 0.12955 -0.11790 16 7 H 1S 0.18136 -0.13800 -0.19873 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 0.04131 18 1PX 0.11686 -0.02857 -0.10602 -0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 -0.29623 0.14091 20 1PZ -0.02204 0.02765 0.01883 0.11764 -0.09464 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.12215 -0.21094 0.22886 0.17464 0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00866 -0.05360 -0.08176 -0.05076 -0.02544 2 1PX 0.31054 -0.04404 0.06034 0.40071 -0.08553 3 1PY -0.30629 0.24133 -0.20671 0.14847 -0.32681 4 1PZ -0.00017 0.24781 -0.25008 0.11117 0.38973 5 2 H 1S -0.11287 0.17837 -0.25738 0.23391 -0.14544 6 3 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 7 1PX -0.15642 0.44843 0.19217 -0.31086 -0.14289 8 1PY 0.40269 -0.07144 0.38442 -0.11574 -0.06709 9 1PZ 0.16567 0.15123 0.08610 -0.12736 0.42740 10 4 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01836 11 5 H 1S -0.27100 -0.09249 -0.31053 0.21707 -0.04653 12 6 C 1S 0.00866 0.05360 0.08176 -0.05076 0.02544 13 1PX -0.31054 -0.04404 0.06034 -0.40071 -0.08553 14 1PY -0.30628 -0.24133 0.20671 0.14847 0.32681 15 1PZ 0.00017 0.24781 -0.25008 -0.11117 0.38973 16 7 H 1S -0.11287 -0.17837 0.25738 0.23391 0.14544 17 8 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 18 1PX 0.15642 0.44844 0.19217 0.31086 -0.14289 19 1PY 0.40269 0.07144 -0.38442 -0.11574 0.06709 20 1PZ -0.16567 0.15123 0.08610 0.12736 0.42740 21 9 H 1S -0.27100 0.09249 0.31054 0.21707 0.04653 22 10 H 1S -0.09522 -0.32548 -0.17137 -0.27259 0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S 0.00547 0.00902 0.00688 -0.27189 -0.03600 2 1PX -0.07224 0.08608 -0.09146 0.57613 0.04525 3 1PY -0.11066 0.16873 -0.21619 0.02104 -0.35060 4 1PZ 0.41746 -0.41344 0.49317 0.12137 -0.20127 5 2 H 1S 0.06056 0.04697 0.06011 -0.05919 0.39829 6 3 C 1S -0.02270 -0.02399 -0.03303 0.00370 -0.08192 7 1PX -0.07057 -0.07671 0.10636 0.13603 0.01765 8 1PY -0.23480 -0.23124 0.13211 0.00092 -0.29746 9 1PZ 0.49372 0.48054 -0.40994 0.03069 -0.09042 10 4 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08776 11 5 H 1S 0.00857 -0.00158 -0.00259 0.09532 -0.25140 12 6 C 1S 0.00547 -0.00902 0.00688 0.27189 -0.03600 13 1PX 0.07224 0.08608 0.09146 0.57613 -0.04525 14 1PY -0.11066 -0.16873 -0.21619 -0.02104 -0.35060 15 1PZ -0.41746 -0.41344 -0.49317 0.12137 0.20127 16 7 H 1S 0.06056 -0.04697 0.06011 0.05919 0.39829 17 8 C 1S -0.02270 0.02399 -0.03303 -0.00370 -0.08192 18 1PX 0.07057 -0.07671 -0.10636 0.13603 -0.01765 19 1PY -0.23480 0.23124 0.13211 -0.00092 -0.29746 20 1PZ -0.49372 0.48054 0.40994 0.03069 0.09042 21 9 H 1S 0.00857 0.00158 -0.00259 -0.09532 -0.25140 22 10 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08776 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24516 -0.39087 0.26639 -0.04283 -0.23185 2 1PX -0.04805 -0.15176 0.17599 0.22242 -0.20498 3 1PY 0.29876 0.22519 -0.14656 0.12026 0.03924 4 1PZ 0.07869 0.03272 -0.04455 0.08822 -0.00859 5 2 H 1S -0.43702 0.15055 -0.10876 -0.14941 0.18340 6 3 C 1S -0.07948 0.19043 -0.09230 -0.17747 0.40738 7 1PX 0.07978 -0.22669 0.44251 -0.37063 0.11923 8 1PY 0.18253 0.36090 -0.12673 -0.07864 0.09181 9 1PZ 0.10780 0.11594 0.04471 -0.10392 0.05646 10 4 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 11 5 H 1S 0.30249 0.13352 0.13414 -0.08339 -0.15138 12 6 C 1S -0.24516 0.39088 0.26637 0.04283 -0.23185 13 1PX -0.04805 -0.15176 -0.17599 0.22242 0.20499 14 1PY -0.29876 -0.22520 -0.14655 -0.12026 0.03923 15 1PZ 0.07869 0.03272 0.04454 0.08822 0.00860 16 7 H 1S 0.43703 -0.15055 -0.10876 0.14940 0.18341 17 8 C 1S 0.07948 -0.19044 -0.09230 0.17746 0.40738 18 1PX 0.07978 -0.22670 -0.44251 -0.37062 -0.11924 19 1PY -0.18253 -0.36090 -0.12672 0.07864 0.09181 20 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05646 21 9 H 1S -0.30249 -0.13352 0.13414 0.08339 -0.15138 22 10 H 1S 0.04510 -0.02367 -0.34984 -0.45970 -0.39277 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17920 -0.01338 2 1PX -0.11239 0.02092 3 1PY -0.15711 -0.28338 4 1PZ -0.10937 -0.08054 5 2 H 1S 0.27962 0.20742 6 3 C 1S -0.20142 -0.37800 7 1PX 0.07843 0.06679 8 1PY 0.30195 0.14906 9 1PZ 0.14616 0.06872 10 4 H 1S 0.02442 0.16869 11 5 H 1S 0.42493 0.40845 12 6 C 1S -0.17920 0.01338 13 1PX 0.11239 0.02091 14 1PY -0.15711 0.28338 15 1PZ 0.10937 -0.08054 16 7 H 1S 0.27962 -0.20742 17 8 C 1S -0.20142 0.37800 18 1PX -0.07843 0.06679 19 1PY 0.30195 -0.14906 20 1PZ -0.14616 0.06872 21 9 H 1S 0.42493 -0.40845 22 10 H 1S 0.02442 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01170 0.97876 3 1PY 0.05837 0.02667 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99013 5 2 H 1S 0.56274 0.27287 0.68032 0.32758 0.85877 6 3 C 1S 0.32541 0.30038 -0.39592 -0.09594 -0.00798 7 1PX -0.32349 -0.11399 0.40496 -0.05719 0.00465 8 1PY 0.38963 0.39578 -0.19115 -0.39959 -0.02166 9 1PZ 0.09261 -0.05572 -0.40220 0.79962 -0.01317 10 4 H 1S -0.01424 0.00119 0.00991 0.00282 -0.02232 11 5 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 12 6 C 1S 0.26147 -0.46085 -0.02298 -0.10659 -0.02064 13 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.02969 14 1PY -0.02298 0.02241 0.09257 0.01956 0.01341 15 1PZ 0.10659 -0.18305 -0.01956 0.18111 0.01623 16 7 H 1S -0.02064 0.02969 0.01341 -0.01623 -0.00239 17 8 C 1S -0.00453 0.01081 0.00785 0.00458 0.03270 18 1PX -0.01840 0.02878 -0.00177 0.02116 0.04104 19 1PY 0.00050 0.00663 -0.01071 0.01217 0.00360 20 1PZ -0.01514 -0.00265 -0.03009 -0.01011 -0.07034 21 9 H 1S -0.01915 0.02848 0.00013 0.00392 0.00638 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01770 -0.01135 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.03933 1.09644 8 1PY -0.05134 0.04586 1.06593 9 1PZ -0.00989 0.02896 0.02953 1.04956 10 4 H 1S 0.55679 0.79037 0.04339 0.17568 0.85116 11 5 H 1S 0.55356 -0.27012 -0.68629 -0.34069 -0.00047 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 0.05261 13 1PX -0.01081 0.02878 -0.00663 -0.00265 0.07809 14 1PY 0.00785 0.00177 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01217 -0.01011 0.01770 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 -0.01135 17 8 C 1S -0.01060 0.01277 0.01819 -0.03163 0.00386 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00206 19 1PY 0.01819 0.00471 0.04769 -0.09508 -0.00700 20 1PZ 0.03163 0.00010 0.09508 -0.13933 -0.01000 21 9 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10586 13 1PX -0.02848 -0.01170 0.97876 14 1PY 0.00013 0.05837 -0.02667 1.03798 15 1PZ -0.00392 -0.02512 0.00894 -0.03115 0.99013 16 7 H 1S 0.00638 0.56274 -0.27287 0.68032 -0.32758 17 8 C 1S 0.00229 0.32541 -0.30038 -0.39592 0.09594 18 1PX 0.00958 0.32349 -0.11399 -0.40496 -0.05719 19 1PY -0.00111 0.38963 -0.39578 -0.19115 0.39959 20 1PZ -0.00728 -0.09261 -0.05572 0.40220 0.79962 21 9 H 1S 0.01502 0.00428 0.01144 0.01451 -0.00338 22 10 H 1S -0.00279 -0.01424 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09644 19 1PY -0.02166 -0.05134 -0.04586 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02953 1.04956 21 9 H 1S 0.08890 0.55356 0.27012 -0.68629 0.34069 22 10 H 1S -0.02232 0.55679 -0.79037 0.04339 -0.17568 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06593 9 1PZ 0.00000 0.00000 0.00000 1.04956 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09644 8 1PY 1.06593 9 1PZ 1.04956 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331125 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112720 2 H 0.141228 3 C -0.331125 4 H 0.148838 5 H 0.153779 6 C -0.112720 7 H 0.141228 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028508 3 C -0.028508 6 C 0.028508 8 C -0.028508 APT charges: 1 1 C -0.085381 2 H 0.149130 3 C -0.427439 4 H 0.195533 5 H 0.168148 6 C -0.085381 7 H 0.149130 8 C -0.427439 9 H 0.168149 10 H 0.195532 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063749 3 C -0.063758 6 C 0.063749 8 C -0.063758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061055386939D+01 E-N=-1.143415582667D+02 KE=-1.311230454455D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544816 -0.475383 7 O -0.536713 -0.498302 8 O -0.471848 -0.460860 9 O -0.434988 -0.423351 10 O -0.413326 -0.383747 11 O -0.358999 -0.340428 12 V 0.019436 -0.241451 13 V 0.063594 -0.213471 14 V 0.159984 -0.164497 15 V 0.195744 -0.190143 16 V 0.210839 -0.215668 17 V 0.214463 -0.145246 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233338 -0.205550 21 V 0.235897 -0.192304 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230454455D+01 Exact polarizability: 50.206 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.170 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2276 -0.9335 -0.1220 0.4620 0.6425 3.6490 Low frequencies --- 77.9417 281.9701 431.3532 Diagonal vibrational polarizability: 1.8277378 2.9958293 5.6198733 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 -- 77.9417 281.9701 431.3532 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 2 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 3 6 0.07 0.06 -0.08 0.20 0.05 0.02 0.04 -0.02 0.04 4 1 0.04 0.05 0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 5 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 6 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 0.15 -0.17 -0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 10 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.6972 675.2101 915.4097 Red. masses -- 1.7109 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8406 0.5699 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 3 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 4 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 5 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.3404 972.9743 1038.6929 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9877 4.7899 38.7371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 4 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 5 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1660 1046.8627 1136.8851 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0943 134.8186 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 4 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 5 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3630 1285.9740 1328.6436 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2112 10.9206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 4 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 5 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5254 1778.3976 1789.4452 Red. masses -- 1.2726 8.4041 9.0936 Frc consts -- 1.3676 15.6603 17.1563 IR Inten -- 24.4805 2.3342 0.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 3 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 4 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 5 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5650 2723.6029 2746.5533 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3506 0.0498 73.6460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 0.19 0.50 0.24 3 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 4 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 0.29 -0.01 0.05 5 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 0.05 0.21 0.10 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 0.19 -0.50 0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 9 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 0.05 -0.21 0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 0.29 0.01 0.05 22 23 24 A A A Frequencies -- 2752.6196 2784.5600 2790.5957 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3556 140.9337 74.7361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 4 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 5 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 9 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.88578 322.58732 390.87215 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03252 0.26850 0.22159 Rotational constants (GHZ): 21.51427 5.59458 4.61722 Zero-point vibrational energy 206184.5 (Joules/Mol) 49.27927 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.69 620.62 865.71 971.48 (Kelvin) 1317.07 1345.74 1399.89 1494.45 1503.76 1506.20 1635.72 1811.94 1850.23 1911.62 1943.10 2558.71 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249659D-23 -23.602653 -54.347117 Total V=0 0.330565D+13 12.519257 28.826655 Vib (Bot) 0.434214D-35 -35.362297 -81.424697 Vib (Bot) 1 0.264311D+01 0.422115 0.971957 Vib (Bot) 2 0.681141D+00 -0.166763 -0.383986 Vib (Bot) 3 0.403509D+00 -0.394147 -0.907558 Vib (Bot) 4 0.247731D+00 -0.606020 -1.395412 Vib (V=0) 0.574928D+01 0.759614 1.749075 Vib (V=0) 1 0.318999D+01 0.503789 1.160017 Vib (V=0) 2 0.134496D+01 0.128709 0.296362 Vib (V=0) 3 0.114251D+01 0.057860 0.133228 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003545 0.000012128 0.000002319 2 1 -0.000000175 0.000000306 -0.000000369 3 6 -0.000001159 -0.000004160 0.000000975 4 1 0.000000089 0.000000149 -0.000000398 5 1 -0.000000301 0.000000514 0.000000091 6 6 0.000009218 -0.000009297 -0.000002178 7 1 0.000000183 -0.000000287 0.000000361 8 6 -0.000004746 0.000001101 -0.000001104 9 1 0.000000252 -0.000000480 -0.000000114 10 1 0.000000184 0.000000027 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012128 RMS 0.000003593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010573 RMS 0.000002122 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42690 0.77716 0.78879 Angle between quadratic step and forces= 76.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R3 2.77935 0.00001 0.00000 0.00003 0.00003 2.77938 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A6 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D2 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D3 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D4 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D5 0.75109 0.00000 0.00000 -0.00008 -0.00008 0.75101 D6 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D7 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D8 0.77804 0.00000 0.00000 -0.00006 -0.00006 0.77798 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D11 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.155050D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3725 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.258 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.462 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2786 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3725 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1485 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4745 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4621 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0995 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4525 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2752 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2768 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0346 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1937 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1936 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5781 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2753 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4525 -DE/DX = 0.0 ! ! 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GORDON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:05:00 2018.