Entering Link 1 = C:\G03W\l1.exe PID= 2880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 26-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Anti\Anti1\react_anti1_HF321G_opt_ MO.chk Default route: MaxDisk=2000MB -------------------------------------------------- # opt rhf/3-21g geom=connectivity pop=full gfprint -------------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,24=100,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43119 0.64536 -0.30847 H 1.08486 0.62921 -1.17667 H 1.05803 0.65083 0.57544 C -0.43119 -0.64536 -0.30847 H -1.05803 -0.65083 0.57544 H -1.08486 -0.62921 -1.17667 C 0.43119 -1.88291 -0.34678 H 1.02831 -2.00547 -1.23472 C -0.43119 1.88291 -0.34678 H -1.02831 2.00547 -1.23472 C -0.5054 2.77578 0.61725 H 0.0745 2.68676 1.51754 H -1.14601 3.63413 0.54647 C 0.5054 -2.77578 0.61725 H -0.0745 -2.68676 1.51754 H 1.14601 -3.63413 0.54647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.5523 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0836 estimate D2E/DX2 ! ! R6 R(4,6) 1.0869 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.077 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.077 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.683 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7695 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.6116 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9998 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3151 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3735 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.9998 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7695 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3735 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.683 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.3151 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.6116 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5391 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.7546 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6985 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5391 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.7546 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6985 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8076 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8618 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3304 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8076 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8618 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3304 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.9085 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -64.9423 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 55.9666 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.7594 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 177.9085 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -61.1826 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -61.1826 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 55.9666 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 176.8754 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 56.5799 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -124.4469 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 174.9884 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -6.0385 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -63.8345 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 115.1386 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -63.8345 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 115.1386 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 174.9884 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -6.0385 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 56.5799 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -124.4469 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 1.0335 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.1468 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9668 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.2134 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 1.0335 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -179.1468 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9668 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.2134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575438 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575438 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882913 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882913 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 -0.505399 2.775778 0.617246 12 1 0 0.074497 2.686764 1.517542 13 1 0 -1.146010 3.634127 0.546475 14 6 0 0.505399 -2.775778 0.617246 15 1 0 -0.074497 -2.686764 1.517542 16 1 0 1.146010 -3.634127 0.546475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086883 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552309 2.162571 2.163147 0.000000 5 H 2.163147 3.049655 2.484364 1.083632 0.000000 6 H 2.162571 2.508251 3.049655 1.086883 1.752448 7 C 2.528562 2.725207 2.768263 1.508879 2.141566 8 H 2.870775 2.635920 3.214570 2.199540 3.076448 9 C 1.508879 2.135162 2.141566 2.528562 2.768263 10 H 2.199540 2.522493 3.076448 2.870775 3.214570 11 C 2.504565 3.217893 2.638459 3.544946 3.471139 12 H 2.762046 3.537395 2.449474 3.833158 3.648251 13 H 3.485863 4.120142 3.709272 4.422206 4.285960 14 C 3.544946 3.892023 3.471139 2.504565 2.638459 15 H 3.833158 4.427028 3.648251 2.762046 2.449474 16 H 4.422206 4.598804 4.285960 3.485863 3.709272 6 7 8 9 10 6 H 0.000000 7 C 2.135162 0.000000 8 H 2.522493 1.077033 0.000000 9 C 2.725207 3.863308 4.247125 0.000000 10 H 2.635920 4.247125 4.507470 1.077033 0.000000 11 C 3.892023 4.848706 5.351853 1.316079 2.072820 12 H 4.427028 4.948220 5.522836 2.092273 3.042250 13 H 4.598804 5.807169 6.301217 2.091800 2.416410 14 C 3.217893 1.316079 2.072820 4.848706 5.351853 15 H 3.537395 2.092273 3.042250 4.948220 5.522836 16 H 4.120142 2.091800 2.416410 5.807169 6.301217 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642826 5.552979 6.619595 0.000000 15 H 5.552979 5.375594 6.484195 1.074587 0.000000 16 H 6.619595 6.484195 7.621081 1.073385 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575438 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575438 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882913 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882913 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 -0.505399 2.775778 0.617246 12 1 0 0.074497 2.686764 1.517542 13 1 0 -1.146010 3.634127 0.546475 14 6 0 0.505399 -2.775778 0.617246 15 1 0 -0.074497 -2.686764 1.517542 16 1 0 1.146010 -3.634127 0.546475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186777 1.4219783 1.3774937 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.814836340713 1.219551768061 -0.582931059825 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.814836340713 1.219551768061 -0.582931059825 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.814836340713 1.219551768061 -0.582931059825 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 2.050094605331 1.189030876861 -2.223587339768 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 2.050094605331 1.189030876861 -2.223587339768 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 1.999392459473 1.229893785658 1.087419337237 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 1.999392459473 1.229893785658 1.087419337237 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -0.814836340713 -1.219551768061 -0.582931059825 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -0.814836340713 -1.219551768061 -0.582931059825 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -0.814836340713 -1.219551768061 -0.582931059825 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -1.999392459473 -1.229893785658 1.087419337237 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -1.999392459473 -1.229893785658 1.087419337237 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 -2.050094605331 -1.189030876861 -2.223587339768 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 -2.050094605331 -1.189030876861 -2.223587339768 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 15 S 3 bf 27 - 27 0.814836340713 -3.558189148110 -0.655324143652 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 16 SP 2 bf 28 - 31 0.814836340713 -3.558189148110 -0.655324143652 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 17 SP 1 bf 32 - 35 0.814836340713 -3.558189148110 -0.655324143652 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 1.943229987745 -3.789781019562 -2.333277135718 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 1.943229987745 -3.789781019562 -2.333277135718 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 -0.814836340713 3.558189148110 -0.655324143652 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 -0.814836340713 3.558189148110 -0.655324143652 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 -0.814836340713 3.558189148110 -0.655324143652 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 -1.943229987745 3.789781019562 -2.333277135718 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 -1.943229987745 3.789781019562 -2.333277135718 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 -0.955066548734 5.245459491570 1.166425007444 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 -0.955066548734 5.245459491570 1.166425007444 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 -0.955066548734 5.245459491570 1.166425007444 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 28 S 2 bf 58 - 58 0.140779154566 5.077248902369 2.867738245957 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 29 S 1 bf 59 - 59 0.140779154566 5.077248902369 2.867738245957 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 -2.165645292399 6.867505143834 1.032688068494 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 -2.165645292399 6.867505143834 1.032688068494 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 0.955066548734 -5.245459491570 1.166425007444 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 0.955066548734 -5.245459491570 1.166425007444 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 0.955066548734 -5.245459491570 1.166425007444 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -0.140779154566 -5.077248902369 2.867738245957 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -0.140779154566 -5.077248902369 2.867738245957 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 2.165645292399 -6.867505143834 1.032688068494 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 2.165645292399 -6.867505143834 1.032688068494 0.1831915800D+00 0.1000000000D+01 There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2983209045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692602352 A.U. after 11 cycles Convg = 0.5980D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Molecular Orbital Coefficients 1 2 3 4 5 (B)--O (A)--O (B)--O (A)--O (A)--O EIGENVALUES -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 1 1 C 1S -0.01618 -0.03766 0.69868 0.69726 0.00802 2 2S -0.00173 -0.00563 0.07591 0.07227 0.00040 3 2PX -0.00022 -0.00031 -0.00026 -0.00027 0.00031 4 2PY 0.00107 0.00077 0.00052 -0.00049 -0.00046 5 2PZ 0.00023 -0.00023 -0.00022 -0.00010 -0.00011 6 3S -0.00882 0.01403 -0.08365 -0.05212 -0.00035 7 3PX 0.00363 -0.00053 0.01096 0.00069 -0.00125 8 3PY -0.01382 0.00370 0.00668 -0.00866 0.00043 9 3PZ -0.00392 0.00209 0.00149 0.00030 -0.00094 10 2 H 1S 0.00024 -0.00093 0.00173 -0.00025 -0.00012 11 2S -0.00309 -0.00003 0.01045 0.01085 0.00069 12 3 H 1S 0.00029 -0.00142 0.00151 -0.00040 -0.00002 13 2S 0.00178 -0.00139 0.00932 0.01104 0.00084 14 4 C 1S 0.01618 -0.03766 -0.69868 0.69726 0.00802 15 2S 0.00173 -0.00563 -0.07591 0.07227 0.00040 16 2PX -0.00022 0.00031 -0.00026 0.00027 -0.00031 17 2PY 0.00107 -0.00077 0.00052 0.00049 0.00046 18 2PZ -0.00023 -0.00023 0.00022 -0.00010 -0.00011 19 3S 0.00882 0.01403 0.08365 -0.05212 -0.00035 20 3PX 0.00363 0.00053 0.01096 -0.00069 0.00125 21 3PY -0.01382 -0.00370 0.00668 0.00866 -0.00043 22 3PZ 0.00392 0.00209 -0.00149 0.00030 -0.00094 23 5 H 1S -0.00029 -0.00142 -0.00151 -0.00040 -0.00002 24 2S -0.00178 -0.00139 -0.00932 0.01104 0.00084 25 6 H 1S -0.00024 -0.00093 -0.00173 -0.00025 -0.00012 26 2S 0.00309 -0.00003 -0.01045 0.01085 0.00069 27 7 C 1S 0.69794 0.69689 0.01626 0.03724 -0.00339 28 2S 0.07090 0.06910 0.00196 0.00169 -0.00333 29 2PX -0.00030 -0.00016 -0.00016 0.00029 -0.00003 30 2PY 0.00057 0.00012 -0.00043 -0.00049 0.00126 31 2PZ 0.00061 0.00053 0.00011 -0.00008 -0.00158 32 3S -0.06056 -0.05297 -0.01292 0.01216 0.01929 33 3PX 0.00587 0.00240 0.00697 -0.00725 0.00048 34 3PY -0.00297 0.00234 -0.01201 0.01044 -0.00789 35 3PZ -0.00903 -0.00780 0.00047 0.00011 0.00905 36 8 H 1S -0.00105 -0.00126 0.00064 -0.00056 -0.00062 37 2S 0.00635 0.00726 -0.00205 0.00137 0.00122 38 9 C 1S -0.69794 0.69689 -0.01626 0.03724 -0.00339 39 2S -0.07090 0.06910 -0.00196 0.00169 -0.00333 40 2PX -0.00030 0.00016 -0.00016 -0.00029 0.00003 41 2PY 0.00057 -0.00012 -0.00043 0.00049 -0.00126 42 2PZ -0.00061 0.00053 -0.00011 -0.00008 -0.00158 43 3S 0.06056 -0.05297 0.01292 0.01216 0.01929 44 3PX 0.00587 -0.00240 0.00697 0.00725 -0.00048 45 3PY -0.00297 -0.00234 -0.01201 -0.01044 0.00789 46 3PZ 0.00903 -0.00780 -0.00047 0.00011 0.00905 47 10 H 1S 0.00105 -0.00126 -0.00064 -0.00056 -0.00062 48 2S -0.00635 0.00726 0.00205 0.00137 0.00122 49 11 C 1S -0.00404 0.00343 -0.01073 -0.00790 0.69771 50 2S 0.00264 -0.00274 -0.00184 -0.00151 0.06837 51 2PX 0.00023 -0.00020 -0.00009 -0.00023 -0.00001 52 2PY -0.00120 0.00126 0.00059 0.00050 -0.00009 53 2PZ -0.00095 0.00115 0.00007 0.00038 -0.00013 54 3S -0.02094 0.02076 0.00422 0.00305 -0.05143 55 3PX -0.00377 0.00243 -0.00146 -0.00110 -0.00036 56 3PY 0.01038 -0.00921 -0.00104 -0.00022 0.00452 57 3PZ 0.00508 -0.00670 -0.00293 -0.00274 0.00482 58 12 H 1S 0.00137 -0.00114 0.00014 0.00023 -0.00098 59 2S 0.00149 -0.00026 0.00061 0.00054 0.00877 60 13 H 1S 0.00024 -0.00050 -0.00038 -0.00039 -0.00100 61 2S -0.00232 0.00179 0.00022 0.00021 0.00882 62 14 C 1S 0.00404 0.00343 0.01073 -0.00790 0.69771 63 2S -0.00264 -0.00274 0.00184 -0.00151 0.06837 64 2PX 0.00023 0.00020 -0.00009 0.00023 0.00001 65 2PY -0.00120 -0.00126 0.00059 -0.00050 0.00009 66 2PZ 0.00095 0.00115 -0.00007 0.00038 -0.00013 67 3S 0.02094 0.02076 -0.00422 0.00305 -0.05143 68 3PX -0.00377 -0.00243 -0.00146 0.00110 0.00036 69 3PY 0.01038 0.00921 -0.00104 0.00022 -0.00452 70 3PZ -0.00508 -0.00670 0.00293 -0.00274 0.00482 71 15 H 1S -0.00137 -0.00114 -0.00014 0.00023 -0.00098 72 2S -0.00149 -0.00026 -0.00061 0.00054 0.00877 73 16 H 1S -0.00024 -0.00050 0.00038 -0.00039 -0.00100 74 2S 0.00232 0.00179 -0.00022 0.00021 0.00882 6 7 8 9 10 (B)--O (A)--O (B)--O (A)--O (B)--O EIGENVALUES -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 1 1 C 1S 0.01051 -0.11634 0.04911 -0.09846 -0.11557 2 2S 0.00041 0.11228 -0.04347 0.09004 0.09942 3 2PX 0.00019 -0.03027 0.01473 -0.00860 0.03771 4 2PY -0.00046 -0.00473 -0.05665 -0.05068 0.07734 5 2PZ -0.00031 0.00174 -0.00452 -0.00940 -0.00883 6 3S 0.00058 0.28971 -0.13925 0.29523 0.42029 7 3PX -0.00065 -0.01478 0.00844 -0.00959 0.00165 8 3PY 0.00056 0.01323 0.01222 -0.00235 0.01173 9 3PZ 0.00006 -0.00371 0.00702 -0.00496 -0.00883 10 2 H 1S 0.00006 0.05326 -0.01950 0.05645 0.08362 11 2S 0.00014 -0.00609 0.00754 0.00644 0.02205 12 3 H 1S -0.00016 0.05515 -0.02351 0.04910 0.07675 13 2S 0.00011 -0.00254 -0.00375 0.00019 0.02093 14 4 C 1S -0.01051 -0.11634 -0.04911 -0.09846 0.11557 15 2S -0.00041 0.11228 0.04347 0.09004 -0.09942 16 2PX 0.00019 0.03027 0.01473 0.00860 0.03771 17 2PY -0.00046 0.00473 -0.05665 0.05068 0.07734 18 2PZ 0.00031 0.00174 0.00452 -0.00940 0.00883 19 3S -0.00058 0.28971 0.13925 0.29523 -0.42029 20 3PX -0.00065 0.01478 0.00844 0.00959 0.00165 21 3PY 0.00056 -0.01323 0.01222 0.00235 0.01173 22 3PZ -0.00006 -0.00371 -0.00702 -0.00496 0.00883 23 5 H 1S 0.00016 0.05515 0.02351 0.04910 -0.07675 24 2S -0.00011 -0.00254 0.00375 0.00019 -0.02093 25 6 H 1S -0.00006 0.05326 0.01950 0.05645 -0.08362 26 2S -0.00014 -0.00609 -0.00754 0.00644 -0.02205 27 7 C 1S 0.00465 -0.09874 -0.12163 0.05807 0.02682 28 2S 0.00324 0.11056 0.12954 -0.06087 -0.02639 29 2PX 0.00002 -0.01719 -0.00540 -0.03149 0.05742 30 2PY -0.00127 0.00904 -0.03539 0.10426 -0.10682 31 2PZ 0.00143 0.02881 0.05010 -0.06034 0.05406 32 3S -0.01826 0.18518 0.27472 -0.15231 -0.07376 33 3PX -0.00063 0.00688 -0.00934 0.00335 0.01843 34 3PY 0.00759 -0.01193 0.00040 0.00837 -0.02223 35 3PZ -0.00770 0.00697 0.01666 -0.01366 0.01404 36 8 H 1S 0.00072 0.04423 0.05595 -0.02715 -0.01966 37 2S -0.00088 -0.00030 0.00522 -0.00411 -0.00376 38 9 C 1S -0.00465 -0.09874 0.12163 0.05807 -0.02682 39 2S -0.00324 0.11056 -0.12954 -0.06087 0.02639 40 2PX 0.00002 0.01719 -0.00540 0.03149 0.05742 41 2PY -0.00127 -0.00904 -0.03539 -0.10426 -0.10682 42 2PZ -0.00143 0.02881 -0.05010 -0.06034 -0.05406 43 3S 0.01826 0.18518 -0.27472 -0.15231 0.07376 44 3PX -0.00063 -0.00688 -0.00934 -0.00335 0.01843 45 3PY 0.00759 0.01193 0.00040 -0.00837 -0.02223 46 3PZ 0.00770 0.00697 -0.01666 -0.01366 -0.01404 47 10 H 1S -0.00072 0.04423 -0.05595 -0.02715 0.01966 48 2S 0.00088 -0.00030 -0.00522 -0.00411 0.00376 49 11 C 1S 0.69765 -0.06446 0.10542 0.11121 0.08587 50 2S 0.06828 0.07258 -0.11674 -0.11991 -0.08921 51 2PX 0.00000 0.00651 -0.00660 0.00203 0.01609 52 2PY -0.00012 -0.04020 0.05326 0.03018 -0.01736 53 2PZ -0.00017 -0.03617 0.05364 0.04299 0.00069 54 3S -0.05018 0.12219 -0.21782 -0.26937 -0.25012 55 3PX -0.00025 0.00127 0.00414 0.00538 0.00834 56 3PY 0.00389 -0.00178 -0.00049 0.00141 -0.00517 57 3PZ 0.00454 0.00147 0.00870 0.01428 0.00285 58 12 H 1S -0.00104 0.02819 -0.04869 -0.05645 -0.05540 59 2S 0.00873 -0.00042 -0.00579 -0.00927 -0.01598 60 13 H 1S -0.00100 0.02538 -0.04585 -0.06114 -0.07069 61 2S 0.00892 -0.00378 0.00291 -0.00887 -0.02685 62 14 C 1S -0.69765 -0.06446 -0.10542 0.11121 -0.08587 63 2S -0.06828 0.07258 0.11674 -0.11991 0.08921 64 2PX 0.00000 -0.00651 -0.00660 -0.00203 0.01609 65 2PY -0.00012 0.04020 0.05326 -0.03018 -0.01736 66 2PZ 0.00017 -0.03617 -0.05364 0.04299 -0.00069 67 3S 0.05018 0.12219 0.21782 -0.26937 0.25012 68 3PX -0.00025 -0.00127 0.00414 -0.00538 0.00834 69 3PY 0.00389 0.00178 -0.00049 -0.00141 -0.00517 70 3PZ -0.00454 0.00147 -0.00870 0.01428 -0.00285 71 15 H 1S 0.00104 0.02819 0.04869 -0.05645 0.05540 72 2S -0.00873 -0.00042 0.00579 -0.00927 0.01598 73 16 H 1S 0.00100 0.02538 0.04585 -0.06114 0.07069 74 2S -0.00892 -0.00378 -0.00291 -0.00887 0.02685 11 12 13 14 15 (B)--O (A)--O (A)--O (B)--O (B)--O EIGENVALUES -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 1 1 C 1S -0.05512 0.03320 0.00812 -0.01466 -0.01064 2 2S 0.04919 -0.02852 -0.00479 0.01017 0.00755 3 2PX 0.11724 -0.03392 -0.00138 0.11042 -0.11082 4 2PY -0.02666 0.06155 0.06831 -0.06690 0.07779 5 2PZ 0.01969 -0.05098 0.16427 -0.05947 -0.05244 6 3S 0.22536 -0.12628 -0.03663 0.07453 0.04393 7 3PX 0.06225 -0.02036 0.00341 0.07943 -0.08881 8 3PY -0.00960 0.03033 0.03994 -0.03904 0.05615 9 3PZ 0.01351 -0.03373 0.12372 -0.04292 -0.03683 10 2 H 1S 0.06924 -0.00959 -0.09161 0.08459 -0.01082 11 2S 0.03897 0.00048 -0.06698 0.06342 -0.01008 12 3 H 1S 0.08583 -0.05834 0.07970 0.01849 -0.06084 13 2S 0.04383 -0.03167 0.05378 0.00957 -0.04812 14 4 C 1S 0.05512 0.03320 0.00812 0.01466 0.01064 15 2S -0.04919 -0.02852 -0.00479 -0.01017 -0.00755 16 2PX 0.11724 0.03392 0.00138 0.11042 -0.11082 17 2PY -0.02666 -0.06155 -0.06831 -0.06690 0.07779 18 2PZ -0.01969 -0.05098 0.16427 0.05947 0.05244 19 3S -0.22536 -0.12628 -0.03663 -0.07453 -0.04393 20 3PX 0.06225 0.02036 -0.00341 0.07943 -0.08881 21 3PY -0.00960 -0.03033 -0.03994 -0.03904 0.05615 22 3PZ -0.01351 -0.03373 0.12372 0.04292 0.03683 23 5 H 1S -0.08583 -0.05834 0.07970 -0.01849 0.06084 24 2S -0.04383 -0.03167 0.05378 -0.00957 0.04812 25 6 H 1S -0.06924 -0.00959 -0.09161 -0.08459 0.01082 26 2S -0.03897 0.00048 -0.06698 -0.06342 0.01008 27 7 C 1S -0.07682 -0.09135 -0.02760 -0.01066 -0.01254 28 2S 0.07743 0.09245 0.03083 0.01282 0.01864 29 2PX 0.06095 0.04461 -0.06061 -0.08869 0.02508 30 2PY 0.00642 -0.00387 -0.00686 0.06673 -0.18311 31 2PZ -0.07670 -0.08960 0.13199 0.13125 0.14649 32 3S 0.26861 0.30716 0.08682 0.03196 0.02846 33 3PX 0.02954 0.02626 -0.04399 -0.06382 0.00664 34 3PY 0.01665 0.00273 0.00197 0.04705 -0.10685 35 3PZ -0.04436 -0.05265 0.08670 0.09704 0.09541 36 8 H 1S 0.11323 0.12643 -0.06232 -0.09203 -0.04580 37 2S 0.06182 0.06445 -0.05057 -0.06736 -0.03926 38 9 C 1S 0.07682 -0.09135 -0.02760 0.01066 0.01254 39 2S -0.07743 0.09245 0.03083 -0.01282 -0.01864 40 2PX 0.06095 -0.04461 0.06061 -0.08869 0.02508 41 2PY 0.00642 0.00387 0.00686 0.06673 -0.18311 42 2PZ 0.07670 -0.08960 0.13199 -0.13125 -0.14649 43 3S -0.26861 0.30716 0.08682 -0.03196 -0.02846 44 3PX 0.02954 -0.02626 0.04399 -0.06382 0.00664 45 3PY 0.01665 -0.00273 -0.00197 0.04705 -0.10685 46 3PZ 0.04436 -0.05265 0.08670 -0.09704 -0.09541 47 10 H 1S -0.11323 0.12643 -0.06232 0.09203 0.04580 48 2S -0.06182 0.06445 -0.05057 0.06736 0.03926 49 11 C 1S -0.05775 0.06873 0.02257 -0.00404 -0.00333 50 2S 0.05826 -0.06832 -0.01823 0.00127 -0.00511 51 2PX 0.02380 -0.01640 0.07810 -0.11794 0.00111 52 2PY 0.04842 -0.06045 -0.15516 0.14384 0.14379 53 2PZ 0.08695 -0.10801 -0.04458 -0.05678 0.19505 54 3S 0.19372 -0.23546 -0.10517 0.03056 0.05958 55 3PX 0.01959 -0.01167 0.05000 -0.07877 0.00127 56 3PY 0.01735 -0.02103 -0.09110 0.09123 0.08031 57 3PZ 0.04474 -0.05407 -0.01626 -0.04974 0.11852 58 12 H 1S 0.09010 -0.10577 -0.00752 -0.07396 0.10103 59 2S 0.04985 -0.06001 -0.00381 -0.05339 0.08592 60 13 H 1S 0.05716 -0.07259 -0.12152 0.12239 0.06947 61 2S 0.03206 -0.04056 -0.08922 0.09568 0.06153 62 14 C 1S 0.05775 0.06873 0.02257 0.00404 0.00333 63 2S -0.05826 -0.06832 -0.01823 -0.00127 0.00511 64 2PX 0.02380 0.01640 -0.07810 -0.11794 0.00111 65 2PY 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0.00035 0.02150 -0.00307 0.02881 58 12 H 1S -0.00003 -0.00014 -0.00295 -0.00098 -0.00027 59 2S -0.00093 -0.00418 -0.01109 -0.00304 -0.00091 60 13 H 1S -0.00012 -0.00004 -0.00332 -0.00139 -0.00538 61 2S -0.00332 -0.00133 -0.01458 -0.00297 -0.01401 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 70 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PZ 0.21144 47 10 H 1S 0.06178 0.18570 48 2S 0.05943 0.08495 0.10447 49 11 C 1S -0.00013 0.00000 0.00022 2.03588 50 2S 0.01295 -0.00004 -0.00164 0.01841 0.12032 51 2PX -0.00130 -0.00001 -0.00023 0.00000 0.00000 52 2PY 0.02592 -0.00004 -0.00080 0.00000 0.00000 53 2PZ 0.00057 -0.00015 -0.00376 0.00000 0.00000 54 3S 0.01517 -0.00247 -0.00819 -0.06636 0.17052 55 3PX -0.00322 -0.00111 -0.00302 0.00000 0.00000 56 3PY 0.02757 0.00032 0.00100 0.00000 0.00000 57 3PZ -0.00447 -0.00559 -0.01524 0.00000 0.00000 58 12 H 1S -0.00713 0.00000 0.00014 -0.00128 0.01191 59 2S -0.02147 0.00016 0.00202 0.00056 0.00691 60 13 H 1S -0.00039 0.00000 -0.00049 -0.00129 0.01207 61 2S -0.00260 -0.00036 -0.00128 0.00069 0.00667 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PX 0.24864 52 2PY 0.00000 0.28731 53 2PZ 0.00000 0.00000 0.29455 54 3S 0.00000 0.00000 0.00000 0.62723 55 3PX 0.13313 0.00000 0.00000 0.00000 0.26750 56 3PY 0.00000 0.11202 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.11097 0.00000 0.00000 58 12 H 1S 0.01815 0.00043 0.04380 0.06362 0.02776 59 2S 0.01134 0.00015 0.02922 0.04811 0.02699 60 13 H 1S 0.02235 0.04023 0.00026 0.06302 0.03241 61 2S 0.01406 0.02695 0.00001 0.04608 0.03039 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PY 0.18678 57 3PZ 0.00000 0.16880 58 12 H 1S 0.00164 0.05499 0.18538 59 2S 0.00164 0.05383 0.08701 0.10881 60 13 H 1S 0.05099 0.00113 -0.00017 -0.00455 0.18607 61 2S 0.04906 0.00098 -0.00434 -0.01255 0.08653 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2S 0.10735 62 14 C 1S 0.00000 2.03588 63 2S 0.00000 0.01841 0.12032 64 2PX 0.00000 0.00000 0.00000 0.24864 65 2PY 0.00000 0.00000 0.00000 0.00000 0.28731 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 -0.06636 0.17052 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.13313 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.11202 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00000 -0.00128 0.01191 0.01815 0.00043 72 2S 0.00000 0.00056 0.00691 0.01134 0.00015 73 16 H 1S 0.00000 -0.00129 0.01207 0.02235 0.04023 74 2S 0.00000 0.00069 0.00667 0.01406 0.02695 66 67 68 69 70 66 2PZ 0.29455 67 3S 0.00000 0.62723 68 3PX 0.00000 0.00000 0.26750 69 3PY 0.00000 0.00000 0.00000 0.18678 70 3PZ 0.11097 0.00000 0.00000 0.00000 0.16880 71 15 H 1S 0.04380 0.06362 0.02776 0.00164 0.05499 72 2S 0.02922 0.04811 0.02699 0.00164 0.05383 73 16 H 1S 0.00026 0.06302 0.03241 0.05099 0.00113 74 2S 0.00001 0.04608 0.03039 0.04906 0.00098 71 72 73 74 71 15 H 1S 0.18538 72 2S 0.08701 0.10881 73 16 H 1S -0.00017 -0.00455 0.18607 74 2S -0.00434 -0.01255 0.08653 0.10735 Gross orbital populations: 1 1 1 C 1S 1.98942 2 2S 0.34590 3 2PX 0.53578 4 2PY 0.52471 5 2PZ 0.55510 6 3S 1.13514 7 3PX 0.46076 8 3PY 0.32311 9 3PZ 0.58274 10 2 H 1S 0.47040 11 2S 0.31126 12 3 H 1S 0.47193 13 2S 0.30235 14 4 C 1S 1.98942 15 2S 0.34590 16 2PX 0.53578 17 2PY 0.52471 18 2PZ 0.55510 19 3S 1.13514 20 3PX 0.46076 21 3PY 0.32311 22 3PZ 0.58274 23 5 H 1S 0.47193 24 2S 0.30235 25 6 H 1S 0.47040 26 2S 0.31126 27 7 C 1S 1.98805 28 2S 0.39496 29 2PX 0.46860 30 2PY 0.55174 31 2PZ 0.57212 32 3S 0.90871 33 3PX 0.51279 34 3PY 0.34782 35 3PZ 0.46228 36 8 H 1S 0.47853 37 2S 0.30184 38 9 C 1S 1.98805 39 2S 0.39496 40 2PX 0.46860 41 2PY 0.55174 42 2PZ 0.57212 43 3S 0.90871 44 3PX 0.51279 45 3PY 0.34782 46 3PZ 0.46228 47 10 H 1S 0.47853 48 2S 0.30184 49 11 C 1S 1.98721 50 2S 0.39630 51 2PX 0.47965 52 2PY 0.55374 53 2PZ 0.56830 54 3S 0.95007 55 3PX 0.59314 56 3PY 0.45106 57 3PZ 0.44003 58 12 H 1S 0.47712 59 2S 0.31731 60 13 H 1S 0.47800 61 2S 0.31202 62 14 C 1S 1.98721 63 2S 0.39630 64 2PX 0.47965 65 2PY 0.55374 66 2PZ 0.56830 67 3S 0.95007 68 3PX 0.59314 69 3PY 0.45106 70 3PZ 0.44003 71 15 H 1S 0.47712 72 2S 0.31731 73 16 H 1S 0.47800 74 2S 0.31202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464922 0.385504 0.389221 0.233623 -0.042670 -0.050106 2 H 0.385504 0.512186 -0.022513 -0.050106 0.003075 -0.000964 3 H 0.389221 -0.022513 0.488030 -0.042670 -0.001123 0.003075 4 C 0.233623 -0.050106 -0.042670 5.464922 0.389221 0.385504 5 H -0.042670 0.003075 -0.001123 0.389221 0.488030 -0.022513 6 H -0.050106 -0.000964 0.003075 0.385504 -0.022513 0.512186 7 C -0.081861 0.000337 0.000413 0.272597 -0.047365 -0.048112 8 H -0.000070 0.001577 0.000191 -0.040287 0.002133 -0.000487 9 C 0.272597 -0.048112 -0.047365 -0.081861 0.000413 0.000337 10 H -0.040287 -0.000487 0.002133 -0.000070 0.000191 0.001577 11 C -0.079775 0.000965 0.001737 0.000822 0.000842 0.000193 12 H -0.001870 0.000058 0.002200 0.000055 0.000054 0.000004 13 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 14 C 0.000822 0.000193 0.000842 -0.079775 0.001737 0.000965 15 H 0.000055 0.000004 0.000054 -0.001870 0.002200 0.000058 16 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 7 8 9 10 11 12 1 C -0.081861 -0.000070 0.272597 -0.040287 -0.079775 -0.001870 2 H 0.000337 0.001577 -0.048112 -0.000487 0.000965 0.000058 3 H 0.000413 0.000191 -0.047365 0.002133 0.001737 0.002200 4 C 0.272597 -0.040287 -0.081861 -0.000070 0.000822 0.000055 5 H -0.047365 0.002133 0.000413 0.000191 0.000842 0.000054 6 H -0.048112 -0.000487 0.000337 0.001577 0.000193 0.000004 7 C 5.269493 0.397888 0.004571 -0.000063 -0.000035 -0.000002 8 H 0.397888 0.460062 -0.000063 0.000002 0.000000 0.000000 9 C 0.004571 -0.000063 5.269493 0.397888 0.545274 -0.054735 10 H -0.000063 0.000002 0.397888 0.460062 -0.040752 0.002314 11 C -0.000035 0.000000 0.545274 -0.040752 5.194373 0.399774 12 H -0.000002 0.000000 -0.054735 0.002314 0.399774 0.468199 13 H 0.000001 0.000000 -0.051330 -0.002133 0.396084 -0.021613 14 C 0.545274 -0.040752 -0.000035 0.000000 0.000000 0.000000 15 H -0.054735 0.002314 -0.000002 0.000000 0.000000 0.000000 16 H -0.051330 -0.002133 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000822 0.000055 -0.000068 2 H -0.000062 0.000193 0.000004 0.000000 3 H 0.000057 0.000842 0.000054 -0.000009 4 C -0.000068 -0.079775 -0.001870 0.002631 5 H -0.000009 0.001737 0.002200 0.000057 6 H 0.000000 0.000965 0.000058 -0.000062 7 C 0.000001 0.545274 -0.054735 -0.051330 8 H 0.000000 -0.040752 0.002314 -0.002133 9 C -0.051330 -0.000035 -0.000002 0.000001 10 H -0.002133 0.000000 0.000000 0.000000 11 C 0.396084 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466466 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.399774 0.396084 15 H 0.000000 0.399774 0.468199 -0.021613 16 H 0.000000 0.396084 -0.021613 0.466466 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.218346 3 H 0.225727 4 C -0.452667 5 H 0.225727 6 H 0.218346 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.205564 13 H 0.209976 14 C -0.419501 15 H 0.205564 16 H 0.209976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2022 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0013 YY= -39.8964 ZZ= -37.1308 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9918 YY= -0.8869 ZZ= 1.8787 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0824 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3107 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3913 XYZ= 3.7342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9265 YYYY= -989.6498 ZZZZ= -120.6124 XXXY= 82.5099 XXXZ= 0.0000 YYYX= 33.8624 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0418 XXZZ= -39.1442 YYZZ= -179.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4255 N-N= 2.132983209045D+02 E-N=-9.647775745406D+02 KE= 2.312831801843D+02 Symmetry A KE= 1.169401333535D+02 Symmetry B KE= 1.143430468308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B)--O -11.17262 15.87433 2 (A)--O -11.17239 15.87171 3 (B)--O -11.16818 15.88637 4 (A)--O -11.16797 15.87497 5 (A)--O -11.15762 15.86938 6 (B)--O -11.15762 15.86911 7 (A)--O -1.09902 1.39556 8 (B)--O -1.05386 1.52902 9 (A)--O -0.97654 1.50469 10 (B)--O -0.86589 1.42184 11 (B)--O -0.75996 1.14620 12 (A)--O -0.75536 1.23383 13 (A)--O -0.66086 0.98347 14 (B)--O -0.63386 0.98296 15 (B)--O -0.60300 1.25605 16 (A)--O -0.59557 1.01350 17 (A)--O -0.54874 1.19031 18 (A)--O -0.51610 1.19773 19 (B)--O -0.50737 1.10474 20 (B)--O -0.48283 1.08061 21 (A)--O -0.46331 1.24951 22 (B)--O -0.37325 1.02030 23 (A)--O -0.35182 1.08541 24 (B)--V 0.18370 1.19491 25 (A)--V 0.19669 1.17075 26 (A)--V 0.27887 0.88169 27 (A)--V 0.29808 0.86758 28 (B)--V 0.30483 0.93345 29 (B)--V 0.30702 0.94216 30 (A)--V 0.33669 1.04491 31 (B)--V 0.35885 1.04250 32 (A)--V 0.36287 0.96965 33 (B)--V 0.36854 1.22720 34 (B)--V 0.38328 1.10536 35 (A)--V 0.39351 1.22058 36 (B)--V 0.43979 1.41707 37 (A)--V 0.51376 1.38632 38 (B)--V 0.52702 1.85237 39 (B)--V 0.60495 1.38727 40 (A)--V 0.60506 1.40709 41 (A)--V 0.86231 1.96736 42 (B)--V 0.89313 2.00269 43 (A)--V 0.93990 2.06815 44 (B)--V 0.94998 2.20383 45 (A)--V 0.97505 2.48250 46 (B)--V 0.99922 2.51893 47 (A)--V 1.01451 2.68973 48 (B)--V 1.02004 2.77484 49 (A)--V 1.08618 2.57656 50 (B)--V 1.10575 2.80220 51 (B)--V 1.12087 2.77801 52 (A)--V 1.12154 2.59081 53 (B)--V 1.12708 2.61654 54 (A)--V 1.16559 2.59832 55 (A)--V 1.19382 2.91151 56 (B)--V 1.28794 3.24776 57 (A)--V 1.31663 3.13796 58 (B)--V 1.34270 3.21165 59 (A)--V 1.36629 3.13311 60 (A)--V 1.38630 3.08218 61 (B)--V 1.39103 3.14138 62 (A)--V 1.41124 3.17263 63 (B)--V 1.41352 3.30020 64 (B)--V 1.45480 3.29925 65 (A)--V 1.47157 2.87496 66 (A)--V 1.62023 2.93067 67 (B)--V 1.64193 2.69691 68 (B)--V 1.73397 2.95128 69 (A)--V 1.73436 2.90209 70 (B)--V 1.79838 2.87339 71 (A)--V 1.99839 3.41295 72 (B)--V 2.14847 3.38541 73 (A)--V 2.23389 3.36203 74 (B)--V 2.53135 3.47380 Total kinetic energy from orbitals= 2.312831801843D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027937 0.000058193 -0.000014480 2 1 0.000004794 -0.000001531 0.000000257 3 1 -0.000006831 0.000005599 -0.000006485 4 6 -0.000027937 -0.000058193 -0.000014480 5 1 0.000006831 -0.000005599 -0.000006485 6 1 -0.000004794 0.000001531 0.000000257 7 6 -0.000014238 0.000041847 -0.000007204 8 1 -0.000001865 0.000006809 -0.000001996 9 6 0.000014238 -0.000041847 -0.000007204 10 1 0.000001865 -0.000006809 -0.000001996 11 6 0.000005085 0.000042606 0.000019893 12 1 -0.000005132 -0.000002374 0.000005057 13 1 -0.000003504 -0.000001786 0.000004959 14 6 -0.000005085 -0.000042606 0.000019893 15 1 0.000005132 0.000002374 0.000005057 16 1 0.000003504 0.000001786 0.000004959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058193 RMS 0.000019274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064641 RMS 0.000012747 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62918 0.629181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23104005D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051421 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R2 2.04777 -0.00001 0.00000 -0.00003 -0.00003 2.04774 R3 2.93344 0.00006 0.00000 0.00024 0.00024 2.93367 R4 2.85137 -0.00002 0.00000 -0.00005 -0.00005 2.85132 R5 2.04777 -0.00001 0.00000 -0.00003 -0.00003 2.04774 R6 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R7 2.85137 -0.00002 0.00000 -0.00005 -0.00005 2.85132 R8 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R9 2.48703 0.00005 0.00000 0.00008 0.00008 2.48711 R10 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R11 2.48703 0.00005 0.00000 0.00008 0.00008 2.48711 R12 2.03067 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A2 1.89839 0.00000 0.00000 0.00005 0.00005 1.89843 A3 1.91308 0.00001 0.00000 0.00009 0.00009 1.91317 A4 1.90240 0.00000 0.00000 -0.00001 -0.00001 1.90239 A5 1.92536 -0.00001 0.00000 -0.00011 -0.00011 1.92525 A6 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A7 1.90240 0.00000 0.00000 -0.00001 -0.00001 1.90239 A8 1.89839 0.00000 0.00000 0.00005 0.00005 1.89843 A9 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A10 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A11 1.92536 -0.00001 0.00000 -0.00011 -0.00011 1.92525 A12 1.91308 0.00001 0.00000 0.00009 0.00009 1.91317 A13 2.01654 -0.00001 0.00000 -0.00008 -0.00008 2.01646 A14 2.17738 0.00001 0.00000 0.00006 0.00006 2.17744 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08915 A16 2.01654 -0.00001 0.00000 -0.00008 -0.00008 2.01646 A17 2.17738 0.00001 0.00000 0.00006 0.00006 2.17744 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08915 A19 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A20 2.12689 0.00000 0.00000 0.00002 0.00002 2.12691 A21 2.03035 0.00000 0.00000 -0.00002 -0.00002 2.03033 A22 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A23 2.12689 0.00000 0.00000 0.00002 0.00002 2.12691 A24 2.03035 0.00000 0.00000 -0.00002 -0.00002 2.03033 D1 3.10509 0.00000 0.00000 0.00054 0.00054 3.10563 D2 -1.13346 0.00000 0.00000 0.00055 0.00055 -1.13291 D3 0.97680 0.00000 0.00000 0.00068 0.00068 0.97748 D4 1.06045 0.00000 0.00000 0.00053 0.00053 1.06098 D5 3.10509 0.00000 0.00000 0.00054 0.00054 3.10563 D6 -1.06784 0.00000 0.00000 0.00067 0.00067 -1.06717 D7 -1.06784 0.00000 0.00000 0.00067 0.00067 -1.06717 D8 0.97680 0.00000 0.00000 0.00068 0.00068 0.97748 D9 3.08706 0.00001 0.00000 0.00082 0.00082 3.08787 D10 0.98751 0.00000 0.00000 0.00003 0.00003 0.98753 D11 -2.17201 0.00000 0.00000 0.00000 0.00000 -2.17201 D12 3.05412 0.00000 0.00000 0.00001 0.00001 3.05413 D13 -0.10539 0.00000 0.00000 -0.00003 -0.00003 -0.10542 D14 -1.11412 0.00000 0.00000 -0.00008 -0.00008 -1.11421 D15 2.00955 0.00000 0.00000 -0.00012 -0.00012 2.00943 D16 -1.11412 0.00000 0.00000 -0.00008 -0.00008 -1.11421 D17 2.00955 0.00000 0.00000 -0.00012 -0.00012 2.00943 D18 3.05412 0.00000 0.00000 0.00001 0.00001 3.05413 D19 -0.10539 0.00000 0.00000 -0.00003 -0.00003 -0.10542 D20 0.98751 0.00000 0.00000 0.00003 0.00003 0.98753 D21 -2.17201 0.00000 0.00000 0.00000 0.00000 -2.17201 D22 0.01804 -0.00001 0.00000 -0.00018 -0.00018 0.01786 D23 -3.12670 0.00001 0.00000 0.00017 0.00017 -3.12653 D24 3.14101 -0.00001 0.00000 -0.00021 -0.00021 3.14080 D25 -0.00372 0.00000 0.00000 0.00013 0.00013 -0.00359 D26 0.01804 -0.00001 0.00000 -0.00018 -0.00018 0.01786 D27 -3.12670 0.00001 0.00000 0.00017 0.00017 -3.12653 D28 3.14101 -0.00001 0.00000 -0.00021 -0.00021 3.14080 D29 -0.00372 0.00000 0.00000 0.00013 0.00013 -0.00359 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.615524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7695 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6116 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9998 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3151 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3735 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9998 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7695 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3735 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.683 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3151 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6116 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5391 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.7546 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6985 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5391 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7546 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6985 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8076 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8618 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3304 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8618 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9085 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9423 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 55.9666 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.7594 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9085 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.1826 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -61.1826 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 55.9666 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.8754 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.5799 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -124.4469 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 174.9884 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -6.0385 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.8345 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 115.1386 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8345 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 115.1386 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 174.9884 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -6.0385 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.5799 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -124.4469 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 1.0335 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.1468 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9668 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.2134 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.0335 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9668 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|26-Nov-2015|0||# OPT RHF/3-21 G GEOM=CONNECTIVITY POP=FULL GFPRINT||Title Card Required||0,1|C,0.431 19282,0.645359,-0.30847383|H,1.08486334,0.62920804,-1.17667174|H,1.058 03292,0.65083176,0.57543753|C,-0.43119282,-0.645359,-0.30847383|H,-1.0 5803292,-0.65083176,0.57543753|H,-1.08486334,-0.62920804,-1.17667174|C ,0.43119282,-1.8829126,-0.3467826|H,1.02831302,-2.00546574,-1.23471708 |C,-0.43119282,1.8829126,-0.3467826|H,-1.02831302,2.00546574,-1.234717 08|C,-0.50539945,2.77577761,0.61724553|H,0.07449712,2.6867644,1.517541 72|H,-1.14601013,3.6341272,0.54647499|C,0.50539945,-2.77577761,0.61724 553|H,-0.07449712,-2.6867644,1.51754172|H,1.14601013,-3.6341272,0.5464 7499||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6926024|RMSD=5.980e-0 09|RMSF=1.927e-005|Dipole=0.,0.,-0.079563|PG=C02 [X(C6H10)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 26 23:50:01 2015.