Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6672. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 1.27134 -0.72772 0.08042 H 2.23577 -1.20787 0.22635 C 1.2711 0.72812 -0.08042 C 0.12117 -1.41898 0.04881 H 0.08803 -2.49969 0.15951 C 0.12071 1.41903 -0.04879 H 0.08722 2.49972 -0.15946 H 2.23537 1.20856 -0.22638 C -1.20199 -0.74802 -0.18468 C -1.20224 0.74764 0.18467 H -1.4621 0.86575 1.25947 H -2.00173 1.26596 -0.37948 H -1.46176 -0.8662 -1.2595 H -2.00134 -1.2666 0.37943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.4647 estimate D2E/DX2 ! ! R3 R(1,4) 1.3423 estimate D2E/DX2 ! ! R4 R(3,6) 1.3423 estimate D2E/DX2 ! ! R5 R(3,8) 1.0872 estimate D2E/DX2 ! ! R6 R(4,5) 1.0869 estimate D2E/DX2 ! ! R7 R(4,9) 1.5018 estimate D2E/DX2 ! ! R8 R(6,7) 1.0869 estimate D2E/DX2 ! ! R9 R(6,10) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.5406 estimate D2E/DX2 ! ! R11 R(9,13) 1.1121 estimate D2E/DX2 ! ! R12 R(9,14) 1.1073 estimate D2E/DX2 ! ! R13 R(10,11) 1.1121 estimate D2E/DX2 ! ! R14 R(10,12) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.991 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.4015 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.6074 estimate D2E/DX2 ! ! A4 A(1,3,6) 120.6076 estimate D2E/DX2 ! ! A5 A(1,3,8) 116.9904 estimate D2E/DX2 ! ! A6 A(6,3,8) 122.4019 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.3983 estimate D2E/DX2 ! ! A8 A(1,4,9) 121.9056 estimate D2E/DX2 ! ! A9 A(5,4,9) 115.6709 estimate D2E/DX2 ! ! A10 A(3,6,7) 122.3983 estimate D2E/DX2 ! ! A11 A(3,6,10) 121.9052 estimate D2E/DX2 ! ! A12 A(7,6,10) 115.6712 estimate D2E/DX2 ! ! A13 A(4,9,10) 113.3659 estimate D2E/DX2 ! ! A14 A(4,9,13) 107.9742 estimate D2E/DX2 ! ! A15 A(4,9,14) 110.3396 estimate D2E/DX2 ! ! A16 A(10,9,13) 109.5635 estimate D2E/DX2 ! ! A17 A(10,9,14) 109.4155 estimate D2E/DX2 ! ! A18 A(13,9,14) 105.9016 estimate D2E/DX2 ! ! A19 A(6,10,9) 113.3662 estimate D2E/DX2 ! ! A20 A(6,10,11) 107.9754 estimate D2E/DX2 ! ! A21 A(6,10,12) 110.3383 estimate D2E/DX2 ! ! A22 A(9,10,11) 109.5643 estimate D2E/DX2 ! ! A23 A(9,10,12) 109.4151 estimate D2E/DX2 ! ! A24 A(11,10,12) 105.901 estimate D2E/DX2 ! ! D1 D(2,1,3,6) -169.2014 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 10.9374 estimate D2E/DX2 ! ! D3 D(4,1,3,6) 10.66 estimate D2E/DX2 ! ! D4 D(4,1,3,8) -169.2011 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.49 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -178.5821 estimate D2E/DX2 ! ! D7 D(3,1,4,5) 179.6563 estimate D2E/DX2 ! ! D8 D(3,1,4,9) 1.5642 estimate D2E/DX2 ! ! D9 D(1,3,6,7) 179.6544 estimate D2E/DX2 ! ! D10 D(1,3,6,10) 1.5618 estimate D2E/DX2 ! ! D11 D(8,3,6,7) -0.4922 estimate D2E/DX2 ! ! D12 D(8,3,6,10) -178.5847 estimate D2E/DX2 ! ! D13 D(1,4,9,10) -23.4213 estimate D2E/DX2 ! ! D14 D(1,4,9,13) 98.1555 estimate D2E/DX2 ! ! D15 D(1,4,9,14) -146.538 estimate D2E/DX2 ! ! D16 D(5,4,9,10) 158.366 estimate D2E/DX2 ! ! D17 D(5,4,9,13) -80.0572 estimate D2E/DX2 ! ! D18 D(5,4,9,14) 35.2493 estimate D2E/DX2 ! ! D19 D(3,6,10,9) -23.4191 estimate D2E/DX2 ! ! D20 D(3,6,10,11) 98.1599 estimate D2E/DX2 ! ! D21 D(3,6,10,12) -146.5344 estimate D2E/DX2 ! ! D22 D(7,6,10,9) 158.3678 estimate D2E/DX2 ! ! D23 D(7,6,10,11) -80.0532 estimate D2E/DX2 ! ! D24 D(7,6,10,12) 35.2525 estimate D2E/DX2 ! ! D25 D(4,9,10,6) 32.655 estimate D2E/DX2 ! ! D26 D(4,9,10,11) -88.0299 estimate D2E/DX2 ! ! D27 D(4,9,10,12) 156.2771 estimate D2E/DX2 ! ! D28 D(13,9,10,6) -88.0276 estimate D2E/DX2 ! ! D29 D(13,9,10,11) 151.2876 estimate D2E/DX2 ! ! D30 D(13,9,10,12) 35.5946 estimate D2E/DX2 ! ! D31 D(14,9,10,6) 156.279 estimate D2E/DX2 ! ! D32 D(14,9,10,11) 35.5941 estimate D2E/DX2 ! ! D33 D(14,9,10,12) -80.0989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271336 -0.727724 0.080415 2 1 0 2.235766 -1.207866 0.226350 3 6 0 1.271103 0.728123 -0.080420 4 6 0 0.121171 -1.418983 0.048806 5 1 0 0.088026 -2.499687 0.159507 6 6 0 0.120708 1.419029 -0.048787 7 1 0 0.087224 2.499717 -0.159456 8 1 0 2.235371 1.208555 -0.226378 9 6 0 -1.201992 -0.748020 -0.184679 10 6 0 -1.202235 0.747637 0.184674 11 1 0 -1.462098 0.865749 1.259474 12 1 0 -2.001728 1.265957 -0.379475 13 1 0 -1.461762 -0.866197 -1.259498 14 1 0 -2.001343 -1.266596 0.379426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464704 2.184659 0.000000 4 C 1.342281 2.132511 2.439079 0.000000 5 H 2.132213 2.507201 3.446156 1.086864 0.000000 6 C 2.439095 3.383748 1.342297 2.839690 3.924384 7 H 3.446162 4.302470 2.132220 3.924377 5.009569 8 H 2.184642 2.458466 1.087167 3.383714 4.302448 9 C 2.487577 3.492647 2.882025 1.501821 2.202487 10 C 2.882033 3.955449 2.487580 2.542461 3.494355 11 H 3.376536 4.363648 3.047071 3.031907 3.865097 12 H 3.859950 4.944004 3.330183 3.449497 4.340236 13 H 3.047026 3.999524 3.376482 2.126713 2.661524 14 H 3.330198 4.240280 3.859957 2.153508 2.436050 6 7 8 9 10 6 C 0.000000 7 H 1.086856 0.000000 8 H 2.132519 2.507212 0.000000 9 C 2.542460 3.494354 3.955425 0.000000 10 C 1.501815 2.202479 3.492641 1.540588 0.000000 11 H 2.126721 2.661506 3.999569 2.181166 1.112059 12 H 2.153490 2.436040 4.240253 2.175690 1.107298 13 H 3.031879 3.865078 4.363568 1.112062 2.181157 14 H 3.449500 4.340233 4.943998 1.107293 2.175692 11 12 13 14 11 H 0.000000 12 H 1.771305 0.000000 13 H 3.056936 2.368984 0.000000 14 H 2.369001 2.643815 1.771310 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271334 -0.727728 -0.080415 2 1 0 -2.235762 -1.207873 -0.226350 3 6 0 -1.271105 0.728119 0.080420 4 6 0 -0.121167 -1.418983 -0.048806 5 1 0 -0.088018 -2.499687 -0.159507 6 6 0 -0.120712 1.419029 0.048787 7 1 0 -0.087231 2.499717 0.159456 8 1 0 -2.235375 1.208548 0.226378 9 6 0 1.201994 -0.748016 0.184679 10 6 0 1.202233 0.747641 -0.184674 11 1 0 1.462095 0.865753 -1.259474 12 1 0 2.001724 1.265963 0.379475 13 1 0 1.461765 -0.866193 1.259498 14 1 0 2.001347 -1.266590 -0.379426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833443 5.0088126 2.6463689 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402472659963 -1.375206424539 -0.151962155183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.402472659963 -1.375206424539 -0.151962155183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.402472659963 -1.375206424539 -0.151962155183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402472659963 -1.375206424539 -0.151962155183 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.224978517951 -2.282548765573 -0.427739338385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.224978517951 -2.282548765573 -0.427739338385 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.402040590046 1.375945698150 0.151971947400 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.402040590046 1.375945698150 0.151971947400 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.402040590046 1.375945698150 0.151971947400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.402040590046 1.375945698150 0.151971947400 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.228971891631 -2.681490114511 -0.092229801848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -0.228971891631 -2.681490114511 -0.092229801848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -0.228971891631 -2.681490114511 -0.092229801848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.228971891631 -2.681490114511 -0.092229801848 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.166330805010 -4.723724517702 -0.301424374485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.166330805010 -4.723724517702 -0.301424374485 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -0.228113004129 2.681575329927 0.092194240638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -0.228113004129 2.681575329927 0.092194240638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -0.228113004129 2.681575329927 0.092194240638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -0.228113004129 2.681575329927 0.092194240638 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.164843528152 4.723779874445 0.301328342039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.164843528152 4.723779874445 0.301328342039 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.224245746727 2.283825148395 0.427792594304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.224245746727 2.283825148395 0.427792594304 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.271440011636 -1.413546313589 0.348992904288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 2.271440011636 -1.413546313589 0.348992904288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 2.271440011636 -1.413546313589 0.348992904288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.271440011636 -1.413546313589 0.348992904288 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.271890753594 1.412835806507 -0.348983112071 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.271890753594 1.412835806507 -0.348983112071 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.271890753594 1.412835806507 -0.348983112071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.271890753594 1.412835806507 -0.348983112071 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.762959987458 1.636036609655 -2.380060759697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.762959987458 1.636036609655 -2.380060759697 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.782710636416 2.392323178731 0.717103996070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.782710636416 2.392323178731 0.717103996070 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762334837745 -1.636867009178 2.380106456710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.762334837745 -1.636867009178 2.380106456710 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.781997419456 -2.393508410444 -0.717011055903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.781997419456 -2.393508410444 -0.717011055903 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3749249074 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417421403 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26643 0.34702 0.42524 Alpha virt. eigenvalues -- 0.48709 0.50163 0.52890 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65612 0.66085 0.71690 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85692 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91015 0.93846 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04689 1.06101 1.07633 1.16827 1.23549 Alpha virt. eigenvalues -- 1.34780 1.36552 1.41144 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58323 1.62071 1.72416 1.75271 1.85144 Alpha virt. eigenvalues -- 1.87241 1.87534 1.93261 1.96222 2.00911 Alpha virt. eigenvalues -- 2.04286 2.06397 2.16610 2.19667 2.21810 Alpha virt. eigenvalues -- 2.23964 2.33844 2.36175 2.39486 2.51283 Alpha virt. eigenvalues -- 2.54002 2.56759 2.61865 2.67866 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96032 3.20047 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36370 4.39080 4.62032 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.10037 0.12083 0.69114 2 2S -0.00012 -0.00018 0.00456 0.00556 0.03435 3 2PX -0.00011 0.00000 -0.00020 -0.00027 0.00010 4 2PY -0.00001 -0.00004 0.00001 0.00020 -0.00007 5 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00172 0.00380 -0.00818 7 3PX 0.00013 0.00131 0.00121 0.00259 -0.00129 8 3PY -0.00035 0.00147 -0.00021 -0.00022 0.00070 9 3PZ -0.00001 0.00014 0.00016 0.00019 -0.00010 10 4XX 0.00000 -0.00005 -0.00109 -0.00134 -0.00649 11 4YY 0.00002 -0.00002 -0.00113 -0.00135 -0.00679 12 4ZZ -0.00010 -0.00005 -0.00110 -0.00129 -0.00676 13 4XY -0.00004 0.00001 0.00007 0.00002 -0.00007 14 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 15 4YZ 0.00001 -0.00001 0.00000 -0.00001 -0.00002 16 2 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00032 17 2S 0.00011 0.00040 0.00044 0.00059 0.00115 18 3 C 1S 0.00049 0.00100 0.13185 -0.08531 0.69285 19 2S -0.00012 0.00018 0.00601 -0.00394 0.03444 20 2PX -0.00011 0.00000 -0.00028 0.00020 0.00010 21 2PY 0.00001 -0.00004 -0.00007 0.00018 0.00007 22 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 23 3S 0.00038 -0.00280 0.00278 -0.00312 -0.00822 24 3PX 0.00013 -0.00131 0.00192 -0.00211 -0.00130 25 3PY 0.00034 0.00148 0.00027 -0.00015 -0.00069 26 3PZ 0.00001 0.00014 -0.00021 0.00014 0.00010 27 4XX 0.00000 0.00005 -0.00144 0.00095 -0.00651 28 4YY 0.00002 0.00002 -0.00149 0.00095 -0.00681 29 4ZZ -0.00010 0.00005 -0.00143 0.00090 -0.00677 30 4XY 0.00004 0.00001 -0.00007 0.00000 0.00007 31 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 32 4YZ 0.00001 0.00001 -0.00001 0.00001 -0.00002 33 4 C 1S 0.01566 -0.01659 0.57910 0.79054 -0.11771 34 2S 0.00050 -0.00063 0.02878 0.03941 -0.00633 35 2PX -0.00015 0.00007 0.00008 0.00014 0.00021 36 2PY -0.00014 0.00001 0.00007 0.00013 -0.00021 37 2PZ 0.00000 0.00003 0.00001 0.00004 -0.00002 38 3S 0.00313 -0.00515 -0.00837 -0.01278 0.00524 39 3PX 0.00192 -0.00167 -0.00009 -0.00008 -0.00117 40 3PY 0.00123 -0.00216 -0.00126 -0.00227 0.00154 41 3PZ 0.00025 -0.00037 -0.00025 -0.00025 0.00010 42 4XX -0.00044 0.00041 -0.00533 -0.00734 0.00090 43 4YY -0.00023 0.00027 -0.00543 -0.00739 0.00098 44 4ZZ -0.00033 0.00025 -0.00560 -0.00757 0.00100 45 4XY -0.00008 0.00011 -0.00010 -0.00012 0.00002 46 4XZ -0.00002 0.00005 0.00000 0.00003 -0.00001 47 4YZ -0.00004 -0.00004 0.00001 0.00002 0.00000 48 5 H 1S -0.00008 0.00004 -0.00025 -0.00033 0.00003 49 2S 0.00035 -0.00029 0.00090 0.00113 0.00009 50 6 C 1S 0.01566 0.01661 0.78877 -0.58151 -0.11794 51 2S 0.00050 0.00063 0.03923 -0.02901 -0.00634 52 2PX -0.00015 -0.00007 0.00012 -0.00011 0.00021 53 2PY 0.00014 0.00001 -0.00011 0.00011 0.00021 54 2PZ 0.00000 0.00003 -0.00002 0.00004 0.00002 55 3S 0.00313 0.00515 -0.01181 0.00970 0.00526 56 3PX 0.00192 0.00167 -0.00011 0.00005 -0.00117 57 3PY -0.00123 -0.00216 0.00188 -0.00179 -0.00155 58 3PZ -0.00025 -0.00037 0.00032 -0.00016 -0.00010 59 4XX -0.00044 -0.00041 -0.00728 0.00541 0.00090 60 4YY -0.00023 -0.00027 -0.00739 0.00544 0.00098 61 4ZZ -0.00033 -0.00025 -0.00761 0.00556 0.00100 62 4XY 0.00008 0.00011 0.00013 -0.00008 -0.00002 63 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 64 4YZ -0.00004 0.00004 0.00001 -0.00001 0.00000 65 7 H 1S -0.00008 -0.00004 -0.00033 0.00024 0.00004 66 2S 0.00035 0.00029 0.00120 -0.00080 0.00009 67 8 H 1S -0.00003 -0.00007 -0.00006 0.00000 -0.00032 68 2S 0.00011 -0.00040 0.00060 -0.00043 0.00115 69 9 C 1S 0.70219 -0.70184 -0.01301 -0.01891 0.00214 70 2S 0.03527 -0.03577 -0.00085 -0.00107 0.00006 71 2PX -0.00006 0.00004 0.00018 0.00015 0.00004 72 2PY -0.00004 -0.00005 -0.00005 0.00011 0.00001 73 2PZ 0.00003 0.00003 -0.00002 0.00012 -0.00002 74 3S -0.01080 0.01910 0.00206 0.00402 -0.00061 75 3PX 0.00093 -0.00150 -0.00127 -0.00177 0.00027 76 3PY 0.00118 0.00224 -0.00007 -0.00017 -0.00001 77 3PZ -0.00016 -0.00088 0.00026 -0.00069 0.00013 78 4XX -0.00643 0.00621 -0.00007 -0.00009 0.00004 79 4YY -0.00663 0.00604 -0.00002 -0.00003 0.00002 80 4ZZ -0.00635 0.00613 0.00004 0.00013 -0.00004 81 4XY -0.00003 -0.00001 -0.00012 -0.00014 0.00004 82 4XZ -0.00002 0.00006 -0.00004 -0.00003 0.00002 83 4YZ 0.00009 0.00002 -0.00005 -0.00003 0.00002 84 10 C 1S 0.70166 0.70237 -0.01807 0.01416 0.00214 85 2S 0.03524 0.03580 -0.00113 0.00077 0.00006 86 2PX -0.00006 -0.00004 0.00022 -0.00009 0.00004 87 2PY 0.00004 -0.00005 0.00002 0.00012 -0.00001 88 2PZ -0.00003 0.00003 -0.00001 0.00012 0.00002 89 3S -0.01079 -0.01911 0.00316 -0.00322 -0.00062 90 3PX 0.00093 0.00150 -0.00174 0.00131 0.00027 91 3PY -0.00118 0.00224 0.00011 -0.00014 0.00001 92 3PZ 0.00016 -0.00088 -0.00004 -0.00074 -0.00013 93 4XX -0.00642 -0.00621 -0.00010 0.00006 0.00004 94 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 95 4ZZ -0.00634 -0.00614 0.00008 -0.00011 -0.00004 96 4XY 0.00003 -0.00001 0.00016 -0.00010 -0.00004 97 4XZ 0.00002 0.00006 0.00005 -0.00001 -0.00002 98 4YZ 0.00009 -0.00002 -0.00005 0.00001 0.00002 99 11 H 1S -0.00007 0.00025 -0.00021 0.00008 0.00001 100 2S 0.00205 0.00191 0.00024 -0.00049 -0.00008 101 12 H 1S -0.00006 0.00018 -0.00003 0.00010 0.00002 102 2S 0.00177 0.00206 0.00037 0.00017 0.00007 103 13 H 1S -0.00007 -0.00025 -0.00018 -0.00014 0.00001 104 2S 0.00205 -0.00191 0.00008 0.00053 -0.00008 105 14 H 1S -0.00006 -0.00018 0.00000 -0.00010 0.00002 106 2S 0.00177 -0.00206 0.00041 -0.00005 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.69521 -0.09458 0.10690 0.07075 0.08167 2 2S 0.03512 0.18048 -0.20888 -0.14052 -0.16626 3 2PX 0.00019 0.05321 0.00125 -0.06319 -0.01275 4 2PY 0.00030 0.02129 -0.04019 0.08268 0.10012 5 2PZ 0.00003 0.00606 -0.00473 0.00074 0.01325 6 3S -0.01777 0.11776 -0.15135 -0.09206 -0.12215 7 3PX -0.00408 0.00427 0.01021 0.01014 0.02883 8 3PY -0.00310 0.00420 -0.00764 0.01916 0.02989 9 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00663 10 4XX -0.00623 0.00286 0.00105 -0.00650 -0.00382 11 4YY -0.00608 0.00287 -0.00515 0.00717 0.00766 12 4ZZ -0.00651 -0.01027 0.01057 0.00635 0.00662 13 4XY -0.00016 -0.00053 -0.00088 0.00512 -0.00013 14 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00079 15 4YZ 0.00006 0.00143 -0.00213 0.00024 0.00007 16 2 H 1S -0.00031 0.03718 -0.06391 -0.03913 -0.07809 17 2S 0.00038 0.00395 -0.01384 -0.00173 -0.02240 18 3 C 1S -0.69351 -0.09458 0.10641 -0.07149 -0.08167 19 2S -0.03504 0.18048 -0.20790 0.14196 0.16627 20 2PX -0.00019 0.05320 0.00170 0.06320 0.01277 21 2PY 0.00030 -0.02131 0.04076 0.08238 0.10010 22 2PZ 0.00003 -0.00607 0.00474 0.00071 0.01325 23 3S 0.01775 0.11776 -0.15071 0.09311 0.12216 24 3PX 0.00407 0.00427 0.01014 -0.01020 -0.02883 25 3PY -0.00310 -0.00420 0.00777 0.01911 0.02990 26 3PZ -0.00057 -0.00032 0.00007 0.00161 0.00663 27 4XX 0.00621 0.00286 0.00110 0.00650 0.00382 28 4YY 0.00606 0.00287 -0.00520 -0.00714 -0.00766 29 4ZZ 0.00650 -0.01027 0.01052 -0.00642 -0.00662 30 4XY -0.00016 0.00053 0.00092 0.00511 -0.00013 31 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 32 4YZ -0.00006 0.00143 -0.00213 -0.00022 -0.00007 33 4 C 1S -0.10478 -0.09345 0.01416 0.12698 0.01629 34 2S -0.00569 0.17796 -0.02754 -0.24742 -0.03185 35 2PX 0.00014 -0.00901 0.11135 0.01511 0.17694 36 2PY -0.00015 0.05393 -0.01235 -0.01925 -0.00994 37 2PZ 0.00001 0.00480 0.00836 -0.00449 0.02484 38 3S 0.00858 0.11453 -0.02457 -0.19623 -0.04512 39 3PX -0.00107 0.00190 0.01987 -0.00167 0.04358 40 3PY 0.00328 0.00372 -0.00461 0.00225 -0.00773 41 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00630 42 4XX 0.00067 0.00322 0.00217 -0.00282 0.00229 43 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 44 4ZZ 0.00089 -0.00996 0.00170 0.01209 0.00186 45 4XY 0.00005 -0.00092 0.00964 0.00150 0.00825 46 4XZ -0.00003 0.00143 0.00121 -0.00184 0.00177 47 4YZ -0.00001 0.00130 0.00061 -0.00177 0.00138 48 5 H 1S 0.00007 0.03730 -0.00408 -0.07612 -0.00677 49 2S 0.00029 0.00380 -0.00147 -0.01650 -0.00275 50 6 C 1S 0.10447 -0.09344 0.01328 -0.12708 -0.01629 51 2S 0.00568 0.17796 -0.02582 0.24761 0.03183 52 2PX -0.00014 -0.00902 0.11124 -0.01588 -0.17694 53 2PY -0.00015 -0.05393 0.01218 -0.01933 -0.00989 54 2PZ 0.00001 -0.00479 -0.00839 -0.00443 0.02484 55 3S -0.00856 0.11452 -0.02321 0.19640 0.04511 56 3PX 0.00106 0.00190 0.01988 0.00153 -0.04358 57 3PY 0.00327 -0.00372 0.00462 0.00222 -0.00772 58 3PZ 0.00016 -0.00039 -0.00141 -0.00039 0.00630 59 4XX -0.00067 0.00322 0.00219 0.00280 -0.00229 60 4YY -0.00077 0.00207 -0.00011 0.00072 0.00003 61 4ZZ -0.00088 -0.00995 0.00162 -0.01210 -0.00186 62 4XY 0.00005 0.00092 -0.00963 0.00156 0.00825 63 4XZ -0.00003 -0.00143 -0.00123 -0.00183 0.00177 64 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 65 7 H 1S -0.00007 0.03730 -0.00355 0.07615 0.00676 66 2S -0.00029 0.00380 -0.00136 0.01651 0.00274 67 8 H 1S 0.00031 0.03718 -0.06364 0.03957 0.07810 68 2S -0.00038 0.00395 -0.01383 0.00183 0.02241 69 9 C 1S 0.00159 -0.08891 -0.11014 0.06532 -0.09969 70 2S 0.00028 0.16585 0.21324 -0.12594 0.20104 71 2PX 0.00004 -0.03812 0.02321 0.04483 0.01752 72 2PY 0.00000 0.01953 0.03999 0.06575 -0.09942 73 2PZ -0.00002 -0.01078 -0.00825 0.00045 0.02961 74 3S -0.00343 0.13043 0.18352 -0.10998 0.19907 75 3PX 0.00111 -0.00740 0.01055 0.00687 0.01096 76 3PY -0.00059 0.00399 0.00534 0.01484 -0.03773 77 3PZ 0.00049 0.00117 -0.00156 -0.00203 0.01321 78 4XX 0.00009 0.00180 -0.00535 -0.00608 -0.00042 79 4YY 0.00005 0.00131 0.00354 0.00674 -0.01030 80 4ZZ 0.00004 -0.00319 0.00003 0.00075 0.00399 81 4XY 0.00001 0.00046 -0.00176 -0.00408 -0.00252 82 4XZ -0.00002 0.00094 -0.00127 -0.00099 -0.00146 83 4YZ 0.00004 -0.00087 -0.00150 -0.00242 0.00407 84 10 C 1S -0.00158 -0.08891 -0.11059 -0.06456 0.09968 85 2S -0.00028 0.16585 0.21411 0.12446 -0.20103 86 2PX -0.00004 -0.03812 0.02289 -0.04497 -0.01754 87 2PY 0.00000 -0.01952 -0.03955 0.06604 -0.09942 88 2PZ -0.00002 0.01078 0.00825 0.00039 0.02961 89 3S 0.00343 0.13043 0.18428 0.10871 -0.19906 90 3PX -0.00111 -0.00740 0.01050 -0.00694 -0.01097 91 3PY -0.00059 -0.00398 -0.00524 0.01488 -0.03773 92 3PZ 0.00049 -0.00117 0.00154 -0.00203 0.01321 93 4XX -0.00009 0.00180 -0.00531 0.00611 0.00042 94 4YY -0.00005 0.00132 0.00350 -0.00676 0.01030 95 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 96 4XY 0.00001 -0.00046 0.00174 -0.00409 -0.00252 97 4XZ -0.00002 -0.00094 0.00126 -0.00100 -0.00146 98 4YZ -0.00004 -0.00087 -0.00149 0.00243 -0.00407 99 11 H 1S -0.00010 0.04226 0.06666 0.03866 -0.09245 100 2S 0.00014 0.00201 0.01523 0.00586 -0.03349 101 12 H 1S -0.00008 0.03979 0.07069 0.04031 -0.09369 102 2S -0.00012 0.00520 0.01521 0.00869 -0.03607 103 13 H 1S 0.00010 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-0.01782 48 5 H 1S 0.07540 0.01407 0.21692 0.39257 -0.01657 49 2S 0.27889 0.04041 0.50083 0.80121 0.06013 50 6 C 1S 0.01823 -0.00277 0.01037 -0.00919 0.00034 51 2S 0.35262 -0.01938 0.27611 -0.34374 0.23273 52 2PX 0.05962 -0.01590 0.14205 -0.07294 0.17072 53 2PY -0.05752 0.02157 -0.11055 0.18638 -0.01264 54 2PZ 0.00554 -0.11456 0.07043 0.05178 -0.00314 55 3S -2.31981 0.07763 -2.05840 1.21927 -0.46940 56 3PX -0.10679 0.08158 0.93133 -0.44018 -0.42113 57 3PY 1.38288 -0.10479 1.74946 -2.18138 0.11251 58 3PZ 0.01539 -0.00943 0.07124 -0.38776 0.07180 59 4XX 0.04769 -0.05465 -0.02211 -0.07371 -0.14207 60 4YY -0.03476 0.06273 -0.06762 -0.07561 -0.01433 61 4ZZ -0.01501 -0.01031 0.08828 0.17706 0.15441 62 4XY -0.04095 0.00652 -0.02467 0.05395 0.31627 63 4XZ 0.07757 -0.26430 -0.03645 -0.10705 0.06255 64 4YZ 0.13881 -0.38321 0.30541 0.17535 -0.01783 65 7 H 1S -0.07541 0.01406 -0.21698 0.39254 -0.01658 66 2S -0.27893 0.04041 -0.50093 0.80117 0.06010 67 8 H 1S 0.15632 -0.01469 0.29298 -0.19439 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Eigenvalues -- 1.75271 1.85144 1.87241 1.87534 1.93261 1 1 C 1S -0.04166 -0.01185 -0.02435 0.01323 0.01199 2 2S -0.80188 0.03703 -0.15642 0.30591 -0.08917 3 2PX -0.14847 -0.00355 0.11929 0.18088 0.07426 4 2PY -0.00693 -0.05469 -0.08278 -0.01086 -0.06107 5 2PZ 0.04286 0.02583 0.00945 0.03229 0.01446 6 3S 5.10989 0.33140 2.50619 -0.43351 -0.35574 7 3PX 3.41994 -0.02653 0.98762 0.14230 0.08317 8 3PY 1.84062 -0.05627 1.03807 0.28116 0.22963 9 3PZ 0.31165 -0.07706 0.16925 0.07294 0.06894 10 4XX 0.03250 0.16670 0.02118 -0.18423 -0.33389 11 4YY 0.00441 -0.05914 0.08644 -0.17234 0.17025 12 4ZZ 0.00980 -0.10421 -0.02458 0.45917 0.14039 13 4XY 0.03592 0.18304 0.08142 -0.04964 -0.31116 14 4XZ -0.17283 0.05263 -0.00019 -0.09814 -0.00016 15 4YZ -0.10457 0.16339 0.02749 -0.01780 0.14334 16 2 H 1S 0.36869 -0.25607 0.01198 0.26200 0.40015 17 2S 0.93939 -0.01725 0.31248 0.13495 0.01077 18 3 C 1S 0.04166 -0.01186 0.02432 0.01327 0.01199 19 2S 0.80191 0.03697 0.15587 0.30608 -0.08928 20 2PX 0.14851 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0.01946 -0.07729 32 4YZ 0.01791 0.14817 0.00402 -0.07895 -0.07706 33 4 C 1S 0.05983 -0.05420 -0.01268 -0.00388 0.04818 34 2S 0.07981 0.15242 -0.01965 0.19185 -0.07414 35 2PX 0.15928 -0.29344 0.30355 -0.41226 0.17711 36 2PY -0.20623 0.20728 -0.06057 0.18938 -0.08333 37 2PZ -0.00645 0.00996 0.01990 -0.01453 0.00177 38 3S -3.00357 1.35403 -0.16019 0.73252 -1.78511 39 3PX 0.05439 -0.58124 1.00611 -1.43749 -0.17000 40 3PY -1.22220 0.56831 -0.00278 0.05671 -0.85181 41 3PZ -0.16893 0.05276 0.07939 -0.22486 -0.09921 42 4XX -0.21541 0.68298 0.29639 0.13840 -0.62311 43 4YY -0.23382 -0.34908 -0.40784 0.04579 0.50564 44 4ZZ 0.39454 -0.41679 -0.00535 -0.09939 0.22904 45 4XY 0.03745 -0.42113 0.68183 -0.68656 -0.05419 46 4XZ 0.00397 -0.05524 0.10098 -0.02797 -0.13908 47 4YZ -0.10761 -0.00875 -0.01544 -0.08048 0.01793 48 5 H 1S 0.15194 0.15999 0.21715 -0.04079 -0.22390 49 2S -0.31253 0.03322 -0.09607 -0.00753 -0.03997 50 6 C 1S -0.05987 -0.05416 -0.01268 0.00389 -0.04818 51 2S -0.07972 0.15243 -0.01964 -0.19181 0.07412 52 2PX -0.15954 -0.29338 0.30357 0.41228 -0.17712 53 2PY -0.20632 -0.20704 0.06046 0.18922 -0.08328 54 2PZ -0.00645 -0.00995 -0.01990 -0.01453 0.00177 55 3S 3.00454 1.35217 -0.16012 -0.73248 1.78509 56 3PX -0.05518 -0.58143 1.00613 1.43746 0.16974 57 3PY -1.22261 -0.56741 0.00244 0.05626 -0.85188 58 3PZ -0.16892 -0.05263 -0.07940 -0.22487 -0.09919 59 4XX 0.21590 0.68305 0.29604 -0.13875 0.62307 60 4YY 0.23357 -0.34946 -0.40748 -0.04542 -0.50560 61 4ZZ -0.39485 -0.41652 -0.00536 0.09939 -0.22903 62 4XY 0.03776 0.42075 -0.68210 -0.68650 -0.05459 63 4XZ 0.00405 0.05522 -0.10097 -0.02792 -0.13908 64 4YZ 0.10758 -0.00885 -0.01539 0.08050 -0.01788 65 7 H 1S -0.15184 0.16010 0.21715 0.04079 0.22390 66 2S 0.31256 0.03303 -0.09606 0.00754 0.03998 67 8 H 1S 0.09957 -0.06203 -0.18079 0.00715 -0.29053 68 2S -0.38786 -0.07412 0.10631 0.01240 -0.09941 69 9 C 1S 0.01122 0.01256 0.04064 0.00200 -0.04645 70 2S -0.19421 -0.01792 -0.10954 0.00233 -0.02306 71 2PX -0.11364 0.07559 0.20459 -0.12039 -0.13439 72 2PY -0.23114 0.09815 0.09649 -0.14955 -0.06509 73 2PZ 0.03779 0.01889 0.03741 0.00372 -0.02637 74 3S 0.75370 -0.15762 -0.76862 0.22405 1.45218 75 3PX -0.72073 0.11462 0.38348 -0.52952 -0.40325 76 3PY -0.60600 -0.11529 0.26338 -0.77415 0.05135 77 3PZ -0.04549 -0.12844 0.08950 0.06970 -0.15594 78 4XX 0.56000 0.09424 -0.19147 0.36850 -0.01779 79 4YY -0.60199 -0.15969 0.08235 -0.36406 0.06005 80 4ZZ 0.13250 0.12330 0.19629 0.02659 -0.16529 81 4XY 0.09318 -0.16175 -0.33469 0.12375 0.36793 82 4XZ 0.09056 -0.11277 -0.17920 0.07473 0.03773 83 4YZ 0.25713 -0.15995 -0.04719 0.14807 -0.00307 84 10 C 1S -0.01121 0.01257 0.04064 -0.00200 0.04645 85 2S 0.19420 -0.01803 -0.10955 -0.00234 0.02306 86 2PX 0.11363 0.07548 0.20457 0.12035 0.13437 87 2PY -0.23124 -0.09800 -0.09657 -0.14959 -0.06513 88 2PZ 0.03778 -0.01892 -0.03740 0.00372 -0.02636 89 3S -0.75383 -0.15733 -0.76862 -0.22403 -1.45218 90 3PX 0.72063 0.11416 0.38342 0.52926 0.40326 91 3PY -0.60615 0.11577 -0.26356 -0.77431 0.05121 92 3PZ -0.04541 0.12844 -0.08949 0.06973 -0.15596 93 4XX -0.55989 0.09474 -0.19132 -0.36843 0.01799 94 4YY 0.60183 -0.16024 0.08218 0.36398 -0.06026 95 4ZZ -0.13241 0.12342 0.19630 -0.02659 0.16529 96 4XY 0.09372 0.16159 0.33481 0.12403 0.36789 97 4XZ 0.09056 0.11264 0.17917 0.07468 0.03771 98 4YZ -0.25727 -0.15978 -0.04725 -0.14810 0.00306 99 11 H 1S 0.07828 -0.01104 -0.00521 0.03292 0.01152 100 2S -0.03987 0.05795 -0.00894 -0.00768 0.02601 101 12 H 1S 0.10640 -0.08068 -0.07923 0.01898 -0.03156 102 2S 0.03535 0.00369 -0.01536 -0.02216 0.12840 103 13 H 1S -0.07828 -0.01098 -0.00521 -0.03291 -0.01153 104 2S 0.03989 0.05792 -0.00894 0.00768 -0.02602 105 14 H 1S -0.10646 -0.08062 -0.07922 -0.01899 0.03157 106 2S -0.03534 0.00370 -0.01537 0.02216 -0.12839 101 102 103 104 105 V V V V V Eigenvalues -- 4.09492 4.16571 4.17130 4.36370 4.39080 1 1 C 1S -0.26884 -0.14335 0.19147 0.08646 -0.24383 2 2S 1.78583 0.95052 -1.03634 -0.44277 1.42764 3 2PX 0.01786 0.10158 0.15713 0.15345 -0.11875 4 2PY 0.03940 -0.14695 -0.06954 -0.10597 -0.06537 5 2PZ 0.00564 -0.00247 0.00428 0.00537 -0.02452 6 3S 0.60018 0.35665 -0.90297 -0.74326 1.74801 7 3PX -0.03716 -0.03807 -0.24603 -0.23485 0.34950 8 3PY -0.01698 0.14287 0.04489 0.03083 0.16186 9 3PZ -0.00815 -0.00068 -0.03339 -0.02563 0.04595 10 4XX -1.07695 -0.45068 0.82031 0.45124 -1.00439 11 4YY -0.95425 -0.63179 0.64999 0.35833 -1.15947 12 4ZZ -1.03950 -0.56858 0.73415 0.30039 -0.90414 13 4XY -0.00666 -0.05388 -0.07810 -0.12360 0.10718 14 4XZ -0.00891 -0.00127 0.00379 0.01384 0.00875 15 4YZ 0.01474 -0.01804 -0.01868 -0.00940 -0.02276 16 2 H 1S 0.12414 0.05410 -0.07382 -0.03067 0.07095 17 2S -0.23412 -0.08890 0.08406 0.04323 -0.13598 18 3 C 1S -0.26885 0.14340 0.19142 0.08647 0.24382 19 2S 1.78589 -0.95075 -1.03598 -0.44288 -1.42763 20 2PX 0.01786 -0.10156 0.15717 0.15347 0.11872 21 2PY -0.03940 -0.14690 0.06954 0.10591 -0.06541 22 2PZ -0.00564 -0.00247 -0.00428 -0.00537 -0.02452 23 3S 0.60020 -0.35693 -0.90283 -0.74333 -1.74794 24 3PX -0.03715 0.03802 -0.24607 -0.23486 -0.34942 25 3PY 0.01699 0.14284 -0.04485 -0.03075 0.16198 26 3PZ 0.00815 -0.00066 0.03340 0.02564 0.04596 27 4XX -1.07697 0.45087 0.82017 0.45137 1.00443 28 4YY -0.95429 0.63199 0.64969 0.35833 1.15939 29 4ZZ -1.03954 0.56877 0.73393 0.30044 0.90413 30 4XY 0.00672 -0.05378 0.07806 0.12357 0.10723 31 4XZ 0.00892 -0.00126 -0.00380 -0.01384 0.00876 32 4YZ 0.01473 0.01804 -0.01869 -0.00940 0.02276 33 4 C 1S -0.16089 -0.29557 -0.13839 -0.26720 0.05310 34 2S 1.13911 1.82650 0.78072 1.55316 -0.20460 35 2PX -0.08434 -0.01637 0.17215 0.03283 -0.17191 36 2PY 0.06926 -0.04816 -0.06426 -0.14179 0.07196 37 2PZ 0.00122 -0.00951 0.00281 -0.01213 -0.01317 38 3S 0.21852 0.92607 0.64605 1.75727 -0.49677 39 3PX -0.00099 -0.00711 -0.23901 0.07675 0.29167 40 3PY -0.06474 0.08804 0.13448 0.38670 -0.17300 41 3PZ 0.01154 0.00377 0.01990 0.05658 0.02449 42 4XX -0.56049 -1.14355 -0.54830 -1.27935 0.26082 43 4YY -0.63419 -1.14083 -0.56473 -1.03616 0.20633 44 4ZZ -0.62111 -1.14586 -0.50495 -1.00086 0.17272 45 4XY -0.02983 0.02963 0.16089 0.00762 -0.14299 46 4XZ 0.00874 -0.00426 0.01757 -0.02203 -0.01271 47 4YZ 0.00425 -0.00611 0.02703 -0.01574 0.00511 48 5 H 1S 0.08173 0.12139 0.07264 0.07889 -0.02867 49 2S -0.14577 -0.20300 -0.08887 -0.14043 0.00941 50 6 C 1S -0.16091 0.29551 -0.13849 -0.26720 -0.05308 51 2S 1.13922 -1.82617 0.78136 1.55316 0.20453 52 2PX -0.08435 0.01641 0.17216 0.03287 0.17192 53 2PY -0.06923 -0.04815 0.06421 0.14178 0.07189 54 2PZ -0.00122 -0.00951 -0.00281 0.01213 -0.01318 55 3S 0.21857 -0.92584 0.64638 1.75727 0.49662 56 3PX -0.00098 0.00705 -0.23903 0.07662 -0.29172 57 3PY 0.06474 0.08800 -0.13445 -0.38672 -0.17287 58 3PZ -0.01154 0.00376 -0.01990 -0.05657 0.02449 59 4XX -0.56055 1.14335 -0.54877 -1.27935 -0.26083 60 4YY -0.63427 1.14059 -0.56504 -1.03616 -0.20619 61 4ZZ -0.62118 1.14565 -0.50534 -1.00086 -0.17267 62 4XY 0.02981 0.02957 -0.16091 -0.00754 -0.14298 63 4XZ -0.00874 -0.00427 -0.01756 0.02202 -0.01270 64 4YZ 0.00425 0.00612 0.02704 -0.01575 -0.00510 65 7 H 1S 0.08174 -0.12136 0.07269 0.07890 0.02866 66 2S -0.14578 0.20297 -0.08893 -0.14043 -0.00940 67 8 H 1S 0.12415 -0.05412 -0.07380 -0.03068 -0.07096 68 2S -0.23413 0.08892 0.08401 0.04324 0.13599 69 9 C 1S -0.10923 -0.10178 -0.26798 0.21112 0.25157 70 2S 0.65517 0.47969 1.46582 -1.14492 -1.35269 71 2PX -0.04870 -0.05337 0.01455 -0.09647 -0.02200 72 2PY 0.00696 -0.06339 0.02084 -0.03425 0.06112 73 2PZ -0.00102 -0.02263 -0.00842 -0.00719 -0.01441 74 3S 0.37526 0.49138 1.04322 -1.31502 -1.70461 75 3PX 0.07367 0.07369 0.01539 0.23965 0.01033 76 3PY -0.07788 0.08848 -0.10000 0.06727 -0.11132 77 3PZ -0.06353 0.06808 0.02998 -0.05082 0.00410 78 4XX -0.37990 -0.24205 -0.99014 0.92801 0.91064 79 4YY -0.36676 -0.38568 -0.88875 0.76204 1.08006 80 4ZZ -0.42398 -0.39064 -1.04272 0.77958 0.93632 81 4XY 0.04470 0.08145 0.02233 0.11036 0.00124 82 4XZ 0.01353 0.02400 0.01690 0.03963 -0.00471 83 4YZ -0.00638 0.02838 -0.02392 0.06213 -0.05243 84 10 C 1S -0.10923 0.10167 -0.26802 0.21111 -0.25158 85 2S 0.65520 -0.47912 1.46600 -1.14484 1.35277 86 2PX -0.04870 0.05335 0.01452 -0.09646 0.02202 87 2PY -0.00694 -0.06342 -0.02083 0.03429 0.06111 88 2PZ 0.00102 -0.02263 0.00843 0.00719 -0.01441 89 3S 0.37528 -0.49098 1.04335 -1.31494 1.70471 90 3PX 0.07369 -0.07366 0.01548 0.23962 -0.01038 91 3PY 0.07785 0.08854 0.09997 -0.06735 -0.11131 92 3PZ 0.06353 0.06807 -0.02999 0.05082 0.00411 93 4XX -0.37993 0.24171 -0.99024 0.92790 -0.91070 94 4YY -0.36676 0.38529 -0.88888 0.76204 -1.08011 95 4ZZ -0.42401 0.39024 -1.04286 0.77953 -0.93638 96 4XY -0.04470 0.08149 -0.02232 -0.11042 0.00119 97 4XZ -0.01353 0.02398 -0.01691 -0.03961 -0.00469 98 4YZ -0.00638 -0.02840 -0.02390 0.06214 0.05243 99 11 H 1S 0.06053 -0.02621 0.09167 -0.00660 0.01736 100 2S -0.11494 0.19253 -0.31351 0.20056 -0.29513 101 12 H 1S 0.02633 -0.02693 0.07567 -0.03952 0.02451 102 2S -0.16207 0.09949 -0.26460 0.15526 -0.27031 103 13 H 1S 0.06053 0.02624 0.09166 -0.00660 -0.01736 104 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2PZ 0.00989 55 3S 2.13778 56 3PX 0.06475 57 3PY -0.63152 58 3PZ -0.06437 59 4XX -0.95369 60 4YY -0.66621 61 4ZZ -0.59260 62 4XY -0.01987 63 4XZ 0.05755 64 4YZ 0.00375 65 7 H 1S 0.03844 66 2S -0.05695 67 8 H 1S -0.06668 68 2S 0.01842 69 9 C 1S -0.25036 70 2S 1.24739 71 2PX 0.06453 72 2PY -0.01957 73 2PZ 0.04236 74 3S 2.67270 75 3PX -0.31690 76 3PY 0.26513 77 3PZ -0.16838 78 4XX -0.99672 79 4YY -1.09063 80 4ZZ -0.86847 81 4XY -0.09845 82 4XZ -0.00777 83 4YZ 0.02367 84 10 C 1S 0.25036 85 2S -1.24738 86 2PX -0.06454 87 2PY -0.01955 88 2PZ 0.04236 89 3S -2.67270 90 3PX 0.31698 91 3PY 0.26502 92 3PZ -0.16840 93 4XX 0.99666 94 4YY 1.09068 95 4ZZ 0.86845 96 4XY -0.09842 97 4XZ -0.00777 98 4YZ -0.02367 99 11 H 1S 0.04282 100 2S 0.20433 101 12 H 1S 0.01955 102 2S 0.28906 103 13 H 1S -0.04282 104 2S -0.20434 105 14 H 1S -0.01954 106 2S -0.28906 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05260 2 2S -0.06323 0.32772 3 2PX -0.00132 0.00695 0.42439 4 2PY 0.00354 -0.00171 -0.00575 0.40791 5 2PZ -0.00004 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0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00077 0.05959 -0.00090 -0.00094 0.00662 100 2S 0.00069 0.06167 -0.00231 -0.00235 0.00642 101 12 H 1S 0.01346 0.01557 0.00141 -0.00052 -0.00037 102 2S 0.01388 0.01641 0.00220 -0.00056 -0.00096 103 13 H 1S -0.00175 -0.00196 0.00000 -0.00001 0.00004 104 2S -0.00527 -0.00857 -0.00012 -0.00040 0.00070 105 14 H 1S -0.00253 -0.00007 0.00001 0.00005 -0.00001 106 2S -0.00982 -0.00021 0.00027 0.00015 -0.00022 96 97 98 99 100 96 4XY 0.00119 97 4XZ 0.00000 0.00094 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00002 0.00083 0.00021 0.21301 100 2S 0.00000 0.00025 0.00006 0.11495 0.16680 101 12 H 1S 0.00207 0.00214 0.00099 -0.00043 -0.00758 102 2S 0.00046 0.00050 0.00022 -0.00719 -0.02267 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00046 104 2S 0.00002 -0.00003 0.00027 0.00046 0.00548 105 14 H 1S 0.00004 0.00000 0.00001 -0.00003 -0.00154 106 2S 0.00019 0.00000 0.00004 -0.00122 -0.00632 101 102 103 104 105 101 12 H 1S 0.21418 102 2S 0.11420 0.15840 103 13 H 1S -0.00003 -0.00122 0.21301 104 2S -0.00154 -0.00632 0.11495 0.16680 105 14 H 1S 0.00000 0.00012 -0.00043 -0.00758 0.21418 106 2S 0.00012 0.00106 -0.00719 -0.02267 0.11420 106 106 2S 0.15839 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76079 4 2PY 0.73434 5 2PZ 0.57778 6 3S 0.50171 7 3PX 0.19969 8 3PY 0.19935 9 3PZ 0.43310 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 H 1S 0.53372 17 2S 0.34368 18 3 C 1S 1.99184 19 2S 0.70838 20 2PX 0.76080 21 2PY 0.73433 22 2PZ 0.57777 23 3S 0.50172 24 3PX 0.19967 25 3PY 0.19938 26 3PZ 0.43311 27 4XX 0.01116 28 4YY 0.00135 29 4ZZ -0.02373 30 4XY 0.01178 31 4XZ 0.00373 32 4YZ 0.00530 33 4 C 1S 1.99186 34 2S 0.70819 35 2PX 0.74658 36 2PY 0.73951 37 2PZ 0.56640 38 3S 0.52844 39 3PX 0.17775 40 3PY 0.23346 41 3PZ 0.41767 42 4XX 0.00061 43 4YY 0.01392 44 4ZZ -0.02388 45 4XY 0.00955 46 4XZ 0.00669 47 4YZ 0.00182 48 5 H 1S 0.53325 49 2S 0.34185 50 6 C 1S 1.99186 51 2S 0.70819 52 2PX 0.74659 53 2PY 0.73950 54 2PZ 0.56640 55 3S 0.52844 56 3PX 0.17776 57 3PY 0.23344 58 3PZ 0.41767 59 4XX 0.00061 60 4YY 0.01392 61 4ZZ -0.02388 62 4XY 0.00956 63 4XZ 0.00669 64 4YZ 0.00182 65 7 H 1S 0.53325 66 2S 0.34185 67 8 H 1S 0.53372 68 2S 0.34367 69 9 C 1S 1.99209 70 2S 0.67957 71 2PX 0.70645 72 2PY 0.69338 73 2PZ 0.70841 74 3S 0.59896 75 3PX 0.30009 76 3PY 0.25673 77 3PZ 0.33748 78 4XX 0.00061 79 4YY -0.00258 80 4ZZ 0.00641 81 4XY 0.00980 82 4XZ 0.00713 83 4YZ 0.00530 84 10 C 1S 1.99209 85 2S 0.67957 86 2PX 0.70645 87 2PY 0.69337 88 2PZ 0.70841 89 3S 0.59896 90 3PX 0.30011 91 3PY 0.25672 92 3PZ 0.33748 93 4XX 0.00061 94 4YY -0.00258 95 4ZZ 0.00641 96 4XY 0.00980 97 4XZ 0.00713 98 4YZ 0.00530 99 11 H 1S 0.52383 100 2S 0.32857 101 12 H 1S 0.52697 102 2S 0.33317 103 13 H 1S 0.52383 104 2S 0.32857 105 14 H 1S 0.52697 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825975 0.361993 0.429176 0.670241 -0.035668 -0.031663 2 H 0.361993 0.615757 -0.049162 -0.049847 -0.007567 0.006189 3 C 0.429176 -0.049162 4.825981 -0.031665 0.005227 0.670236 4 C 0.670241 -0.049847 -0.031665 4.922830 0.361651 -0.037671 5 H -0.035668 -0.007567 0.005227 0.361651 0.604643 0.000227 6 C -0.031663 0.006189 0.670236 -0.037671 0.000227 4.922834 7 H 0.005227 -0.000167 -0.035668 0.000227 0.000012 0.361653 8 H -0.049163 -0.005758 0.361994 0.006190 -0.000167 -0.049848 9 C -0.030643 0.006349 -0.028924 0.372521 -0.055433 -0.028676 10 C -0.028924 -0.000089 -0.030642 -0.028675 0.004288 0.372520 11 H 0.003189 0.000013 -0.006252 0.001170 -0.000052 -0.041577 12 H 0.000788 0.000009 0.002299 0.003500 -0.000150 -0.030325 13 H -0.006253 -0.000180 0.003190 -0.041578 0.002232 0.001170 14 H 0.002300 -0.000145 0.000788 -0.030323 -0.004141 0.003500 7 8 9 10 11 12 1 C 0.005227 -0.049163 -0.030643 -0.028924 0.003189 0.000788 2 H -0.000167 -0.005758 0.006349 -0.000089 0.000013 0.000009 3 C -0.035668 0.361994 -0.028924 -0.030642 -0.006252 0.002299 4 C 0.000227 0.006190 0.372521 -0.028675 0.001170 0.003500 5 H 0.000012 -0.000167 -0.055433 0.004288 -0.000052 -0.000150 6 C 0.361653 -0.049848 -0.028676 0.372520 -0.041577 -0.030325 7 H 0.604639 -0.007566 0.004288 -0.055433 0.002232 -0.004140 8 H -0.007566 0.615757 -0.000089 0.006349 -0.000180 -0.000145 9 C 0.004288 -0.000089 5.040169 0.362524 -0.035408 -0.032532 10 C -0.055433 0.006349 0.362524 5.040172 0.360143 0.365526 11 H 0.002232 -0.000180 -0.035408 0.360143 0.609698 -0.037873 12 H -0.004140 -0.000145 -0.032532 0.365526 -0.037873 0.600985 13 H -0.000052 0.000013 0.360145 -0.035409 0.006398 -0.009103 14 H -0.000150 0.000009 0.365526 -0.032531 -0.009103 0.001298 13 14 1 C -0.006253 0.002300 2 H -0.000180 -0.000145 3 C 0.003190 0.000788 4 C -0.041578 -0.030323 5 H 0.002232 -0.004141 6 C 0.001170 0.003500 7 H -0.000052 -0.000150 8 H 0.000013 0.000009 9 C 0.360145 0.365526 10 C -0.035409 -0.032531 11 H 0.006398 -0.009103 12 H -0.009103 0.001298 13 H 0.609699 -0.037872 14 H -0.037872 0.600980 Mulliken charges: 1 1 C -0.116574 2 H 0.122604 3 C -0.116579 4 C -0.118571 5 H 0.124896 6 C -0.118571 7 H 0.124899 8 H 0.122604 9 C -0.299819 10 C -0.299819 11 H 0.147602 12 H 0.139863 13 H 0.147602 14 H 0.139863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006030 3 C 0.006025 4 C 0.006325 6 C 0.006328 9 C -0.012353 10 C -0.012355 Electronic spatial extent (au): = 510.8938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= -0.0001 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7566 ZZ= -38.5360 XY= -0.0001 XZ= 0.0000 YZ= 0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0653 ZZ= -2.7142 XY= -0.0001 XZ= 0.0000 YZ= 0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6531 YYY= -0.0001 ZZZ= 0.0001 XYY= 0.6962 XXY= 0.0008 XXZ= -0.0001 XZZ= 2.9721 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.4087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9573 YYYY= -298.6291 ZZZZ= -58.1548 XXXY= -0.0010 XXXZ= 0.0009 YYYX= 0.0015 YYYZ= 3.7692 ZZZX= -0.0003 ZZZY= -1.5738 XXYY= -104.0336 XXZZ= -65.0899 YYZZ= -66.6054 XXYZ= 2.9580 YYXZ= -0.0004 ZZXY= -0.0004 N-N= 2.183749249074D+02 E-N=-9.765345187977D+02 KE= 2.310712445818D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186317 15.882195 2 O -10.186116 15.887970 3 O -10.180665 15.878415 4 O -10.180662 15.878952 5 O -10.178186 15.878753 6 O -10.177866 15.886296 7 O -0.830329 1.424493 8 O -0.735723 1.479409 9 O -0.735372 1.570444 10 O -0.612208 1.435751 11 O -0.584464 1.399986 12 O -0.500037 0.935359 13 O -0.478328 1.209576 14 O -0.440853 1.000946 15 O -0.418722 1.378067 16 O -0.408697 1.207524 17 O -0.383877 1.203024 18 O -0.363570 1.065281 19 O -0.329076 1.375284 20 O -0.311842 1.341012 21 O -0.300703 1.026241 22 O -0.203250 1.190647 23 V -0.017218 1.267651 24 V 0.088376 1.113566 25 V 0.097557 1.113827 26 V 0.134113 0.915270 27 V 0.137007 1.050487 28 V 0.149961 1.000521 29 V 0.168559 1.266046 30 V 0.174848 1.226458 31 V 0.194430 1.177218 32 V 0.216015 1.086255 33 V 0.236961 1.438316 34 V 0.262687 1.660713 35 V 0.266427 1.448105 36 V 0.347019 1.431921 37 V 0.425237 1.886642 38 V 0.487088 1.512803 39 V 0.501627 1.713241 40 V 0.528903 1.953607 41 V 0.547219 1.768975 42 V 0.584235 2.162194 43 V 0.588207 1.974661 44 V 0.608543 2.151820 45 V 0.610811 2.059679 46 V 0.637008 2.108569 47 V 0.648295 2.478032 48 V 0.656116 2.009255 49 V 0.660847 2.312543 50 V 0.716900 2.239147 51 V 0.732898 2.198532 52 V 0.767229 2.558047 53 V 0.832923 2.604719 54 V 0.852451 2.738833 55 V 0.856923 2.494061 56 V 0.867472 2.719604 57 V 0.876753 2.633560 58 V 0.907077 2.702633 59 V 0.910154 2.464714 60 V 0.938461 2.609128 61 V 0.944770 2.675874 62 V 0.968010 2.497508 63 V 1.046894 2.081378 64 V 1.061012 2.261100 65 V 1.076332 2.200219 66 V 1.168271 2.278622 67 V 1.235495 2.286479 68 V 1.347802 2.475571 69 V 1.365522 2.406447 70 V 1.411437 2.460094 71 V 1.495049 2.629084 72 V 1.515410 2.709069 73 V 1.583228 2.714462 74 V 1.620713 2.786938 75 V 1.724156 3.066720 76 V 1.752710 2.802981 77 V 1.851444 3.071432 78 V 1.872406 3.152884 79 V 1.875337 3.142556 80 V 1.932609 3.326747 81 V 1.962224 3.505099 82 V 2.009111 3.468318 83 V 2.042862 3.295350 84 V 2.063967 3.407131 85 V 2.166095 3.491672 86 V 2.196668 3.570083 87 V 2.218100 3.541101 88 V 2.239643 3.489089 89 V 2.338436 3.661958 90 V 2.361753 3.714644 91 V 2.394862 3.749313 92 V 2.512833 3.905908 93 V 2.540015 4.147567 94 V 2.567591 3.887457 95 V 2.618653 4.105449 96 V 2.678662 4.283583 97 V 2.691497 4.611932 98 V 2.749272 4.433977 99 V 2.960324 4.843807 100 V 3.200465 4.950041 101 V 4.094921 10.158865 102 V 4.165707 10.207400 103 V 4.171304 10.224802 104 V 4.363696 10.191261 105 V 4.390798 10.252994 106 V 4.620324 10.358513 Total kinetic energy from orbitals= 2.310712445818D+02 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 -0.001093295 0.000071680 0.001530298 2 1 -0.001288330 -0.003304224 -0.000436700 3 6 -0.001111498 -0.000066902 -0.001530015 4 6 0.001478063 -0.004594741 0.003888488 5 1 0.004402381 -0.001352024 -0.000328244 6 6 0.001494840 0.004578847 -0.003887366 7 1 0.004401818 0.001358867 0.000326827 8 1 -0.001282484 0.003309195 0.000436827 9 6 -0.008391060 -0.000087331 -0.004646989 10 6 -0.008397455 0.000087049 0.004642569 11 1 0.000444289 -0.000080078 -0.005052434 12 1 0.004450369 -0.002301708 0.004576387 13 1 0.000443291 0.000079811 0.005054842 14 1 0.004449071 0.002301557 -0.004574489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397455 RMS 0.003379533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006622247 RMS 0.002402736 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27769 0.31021 0.31650 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35142 0.35178 0.35179 0.35487 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.16935692D-03 EMin= 5.33629797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480523 RMS(Int)= 0.00052441 Iteration 2 RMS(Cart)= 0.00054450 RMS(Int)= 0.00025732 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R2 2.76789 0.00396 0.00000 0.01207 0.01215 2.78004 R3 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R4 2.53657 -0.00179 0.00000 -0.00276 -0.00269 2.53388 R5 2.05445 0.00027 0.00000 0.00075 0.00075 2.05520 R6 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 R7 2.83803 0.00594 0.00000 0.01761 0.01761 2.85564 R8 2.05386 0.00118 0.00000 0.00334 0.00334 2.05720 R9 2.83802 0.00594 0.00000 0.01762 0.01762 2.85564 R10 2.91129 0.00333 0.00000 0.01030 0.01011 2.92140 R11 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R12 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R13 2.10149 -0.00500 0.00000 -0.01532 -0.01532 2.08616 R14 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07249 A1 2.04188 0.00276 0.00000 0.01952 0.01938 2.06126 A2 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A3 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A4 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A5 2.04187 0.00276 0.00000 0.01954 0.01940 2.06126 A6 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A7 2.13625 -0.00351 0.00000 -0.02111 -0.02126 2.11499 A8 2.12765 -0.00197 0.00000 -0.01437 -0.01465 2.11300 A9 2.01884 0.00546 0.00000 0.03438 0.03414 2.05298 A10 2.13625 -0.00351 0.00000 -0.02111 -0.02127 2.11499 A11 2.12765 -0.00196 0.00000 -0.01435 -0.01464 2.11301 A12 2.01884 0.00546 0.00000 0.03437 0.03414 2.05298 A13 1.97861 0.00001 0.00000 -0.00630 -0.00682 1.97179 A14 1.88451 0.00056 0.00000 0.00739 0.00774 1.89224 A15 1.92579 -0.00070 0.00000 -0.00310 -0.00309 1.92270 A16 1.91224 0.00014 0.00000 0.00592 0.00590 1.91815 A17 1.90966 0.00067 0.00000 0.00588 0.00619 1.91585 A18 1.84833 -0.00073 0.00000 -0.01002 -0.01009 1.83824 A19 1.97861 0.00001 0.00000 -0.00630 -0.00683 1.97179 A20 1.88453 0.00056 0.00000 0.00738 0.00773 1.89225 A21 1.92577 -0.00070 0.00000 -0.00308 -0.00307 1.92269 A22 1.91226 0.00014 0.00000 0.00591 0.00590 1.91816 A23 1.90965 0.00067 0.00000 0.00589 0.00619 1.91584 A24 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 D1 -2.95312 -0.00002 0.00000 -0.00550 -0.00553 -2.95865 D2 0.19089 -0.00069 0.00000 -0.03503 -0.03535 0.15554 D3 0.18605 0.00064 0.00000 0.02401 0.02427 0.21032 D4 -2.95312 -0.00002 0.00000 -0.00552 -0.00555 -2.95867 D5 -0.00855 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D6 -3.11684 0.00058 0.00000 0.03034 0.02974 -3.08711 D7 3.13559 -0.00080 0.00000 -0.04154 -0.04078 3.09481 D8 0.02730 -0.00014 0.00000 -0.00087 -0.00099 0.02631 D9 3.13556 -0.00080 0.00000 -0.04153 -0.04077 3.09479 D10 0.02726 -0.00014 0.00000 -0.00085 -0.00097 0.02629 D11 -0.00859 -0.00008 0.00000 -0.01030 -0.01003 -0.01862 D12 -3.11689 0.00058 0.00000 0.03038 0.02978 -3.08711 D13 -0.40878 -0.00058 0.00000 -0.03980 -0.03974 -0.44852 D14 1.71314 0.00001 0.00000 -0.03115 -0.03123 1.68191 D15 -2.55757 -0.00093 0.00000 -0.04059 -0.04058 -2.59815 D16 2.76401 0.00019 0.00000 -0.00077 -0.00036 2.76365 D17 -1.39726 0.00078 0.00000 0.00788 0.00815 -1.38911 D18 0.61522 -0.00016 0.00000 -0.00156 -0.00120 0.61402 D19 -0.40874 -0.00058 0.00000 -0.03982 -0.03976 -0.44850 D20 1.71321 0.00001 0.00000 -0.03119 -0.03127 1.68194 D21 -2.55751 -0.00093 0.00000 -0.04063 -0.04061 -2.59812 D22 2.76404 0.00019 0.00000 -0.00078 -0.00037 2.76367 D23 -1.39719 0.00078 0.00000 0.00785 0.00813 -1.38907 D24 0.61527 -0.00016 0.00000 -0.00158 -0.00122 0.61406 D25 0.56994 0.00121 0.00000 0.06005 0.06033 0.63027 D26 -1.53641 0.00039 0.00000 0.05062 0.05084 -1.48557 D27 2.72755 0.00081 0.00000 0.05601 0.05613 2.78368 D28 -1.53637 0.00039 0.00000 0.05059 0.05081 -1.48556 D29 2.64047 -0.00044 0.00000 0.04116 0.04132 2.68178 D30 0.62124 -0.00002 0.00000 0.04655 0.04661 0.66785 D31 2.72758 0.00081 0.00000 0.05598 0.05611 2.78369 D32 0.62123 -0.00002 0.00000 0.04655 0.04661 0.66784 D33 -1.39799 0.00040 0.00000 0.05193 0.05190 -1.34609 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089512 0.001800 NO RMS Displacement 0.024939 0.001200 NO Predicted change in Energy=-1.135500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261090 -0.728721 0.098651 2 1 0 2.217626 -1.226225 0.241224 3 6 0 1.260859 0.729122 -0.098656 4 6 0 0.117085 -1.427611 0.071355 5 1 0 0.116146 -2.511410 0.173726 6 6 0 0.116631 1.427646 -0.071352 7 1 0 0.115354 2.511446 -0.173697 8 1 0 2.217236 1.226933 -0.241222 9 6 0 -1.205776 -0.747872 -0.196114 10 6 0 -1.206016 0.747485 0.196100 11 1 0 -1.442596 0.854533 1.269075 12 1 0 -2.013098 1.269398 -0.332107 13 1 0 -1.442294 -0.854985 -1.269096 14 1 0 -2.012703 -1.270043 0.332073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 C 1.471134 2.203248 0.000000 4 C 1.340873 2.116999 2.447165 0.000000 5 H 2.120027 2.464239 3.447551 1.088624 0.000000 6 C 2.447163 3.399252 1.340872 2.858821 3.946672 7 H 3.447546 4.308352 2.120023 3.946673 5.034858 8 H 2.203250 2.500148 1.087565 3.399256 4.308360 9 C 2.484488 3.484217 2.876681 1.511140 2.234799 10 C 2.876681 3.952074 2.484490 2.548961 3.516961 11 H 3.344624 4.333966 3.032340 3.012527 3.867692 12 H 3.859837 4.945288 3.326438 3.460393 4.368530 13 H 3.032319 3.976669 3.344602 2.134566 2.693364 14 H 3.326445 4.231531 3.859844 2.151464 2.469426 6 7 8 9 10 6 C 0.000000 7 H 1.088623 0.000000 8 H 2.116998 2.464233 0.000000 9 C 2.548961 3.516965 3.952075 0.000000 10 C 1.511140 2.234799 3.484218 1.545939 0.000000 11 H 2.134571 2.693356 3.976689 2.184162 1.103950 12 H 2.151460 2.469430 4.231523 2.177072 1.096712 13 H 3.012514 3.867690 4.333944 1.103950 2.184157 14 H 3.460396 4.368534 4.945295 1.096711 2.177075 11 12 13 14 11 H 0.000000 12 H 1.749678 0.000000 13 H 3.060190 2.390977 0.000000 14 H 2.390987 2.624862 1.749680 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.265076 -0.729772 -0.092338 2 1 0 -2.221523 -1.228662 -0.230596 3 6 0 -1.265104 0.729724 0.092344 4 6 0 -0.120946 -1.428195 -0.058998 5 1 0 -0.119814 -2.512840 -0.151985 6 6 0 -0.121001 1.428190 0.058990 7 1 0 -0.119916 2.512836 0.151952 8 1 0 -2.221570 1.228580 0.230599 9 6 0 1.201794 -0.745931 0.202572 10 6 0 1.201767 0.745976 -0.202569 11 1 0 1.438326 0.843774 -1.276432 12 1 0 2.008757 1.272584 0.321098 13 1 0 1.438333 -0.843712 1.276441 14 1 0 2.008813 -1.272511 -0.321078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298014 5.0254710 2.6431516 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1144208506 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 -0.000001 -0.000088 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418609290 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 0.001301725 0.002743317 -0.001187799 2 1 -0.000188941 -0.000494071 0.000201810 3 6 0.001302320 -0.002743776 0.001187970 4 6 -0.001761249 -0.000965690 0.000030982 5 1 0.000939547 0.000383744 0.000531235 6 6 -0.001761250 0.000965432 -0.000030312 7 1 0.000939010 -0.000383087 -0.000531820 8 1 -0.000189159 0.000493812 -0.000201694 9 6 -0.000711884 0.000839107 -0.000510334 10 6 -0.000713389 -0.000838380 0.000509389 11 1 0.000788207 -0.000560442 -0.000214861 12 1 -0.000365834 -0.000383267 -0.000024256 13 1 0.000787279 0.000560443 0.000215100 14 1 -0.000366382 0.000382859 0.000024589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743776 RMS 0.000952049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058158 RMS 0.000496331 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5775D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28136 0.30902 0.31012 Eigenvalues --- 0.32239 0.32383 0.32888 0.33075 0.35139 Eigenvalues --- 0.35142 0.35178 0.35195 0.37440 0.53755 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37029694D-04 EMin= 5.05175263D-03 Quartic linear search produced a step of 0.10524. Iteration 1 RMS(Cart)= 0.02037558 RMS(Int)= 0.00023756 Iteration 2 RMS(Cart)= 0.00026508 RMS(Int)= 0.00007444 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R2 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R3 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R7 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05647 R9 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R10 2.92140 -0.00140 0.00106 -0.00654 -0.00556 2.91584 R11 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R12 2.07248 0.00010 -0.00210 0.00061 -0.00150 2.07098 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R14 2.07249 0.00010 -0.00211 0.00060 -0.00150 2.07098 A1 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A2 2.11137 -0.00052 -0.00262 -0.00273 -0.00536 2.10601 A3 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A4 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A5 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A6 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A7 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A8 2.11300 0.00010 -0.00154 -0.00218 -0.00388 2.10912 A9 2.05298 0.00099 0.00359 0.00778 0.01141 2.06438 A10 2.11499 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A11 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A12 2.05298 0.00099 0.00359 0.00778 0.01140 2.06438 A13 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A14 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89157 A15 1.92270 0.00034 -0.00033 0.00656 0.00631 1.92901 A16 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A17 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A18 1.83824 0.00028 -0.00106 0.00589 0.00478 1.84302 A19 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A20 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A21 1.92269 0.00034 -0.00032 0.00657 0.00632 1.92901 A22 1.91816 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A23 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A24 1.83823 0.00028 -0.00106 0.00589 0.00479 1.84302 D1 -2.95865 -0.00001 -0.00058 0.00895 0.00837 -2.95028 D2 0.15554 0.00017 -0.00372 0.01809 0.01437 0.16992 D3 0.21032 -0.00020 0.00255 -0.00018 0.00238 0.21270 D4 -2.95867 -0.00001 -0.00058 0.00896 0.00838 -2.95029 D5 -0.01861 0.00000 -0.00106 -0.00005 -0.00104 -0.01965 D6 -3.08711 -0.00011 0.00313 0.00011 0.00317 -3.08394 D7 3.09481 0.00021 -0.00429 0.00945 0.00527 3.10008 D8 0.02631 0.00010 -0.00010 0.00961 0.00948 0.03579 D9 3.09479 0.00021 -0.00429 0.00947 0.00528 3.10007 D10 0.02629 0.00010 -0.00010 0.00962 0.00949 0.03579 D11 -0.01862 0.00000 -0.00106 -0.00004 -0.00103 -0.01965 D12 -3.08711 -0.00011 0.00313 0.00011 0.00318 -3.08394 D13 -0.44852 -0.00024 -0.00418 -0.02734 -0.03150 -0.48002 D14 1.68191 -0.00042 -0.00329 -0.03506 -0.03838 1.64353 D15 -2.59815 0.00010 -0.00427 -0.02540 -0.02964 -2.62779 D16 2.76365 -0.00026 -0.00004 -0.02666 -0.02662 2.73702 D17 -1.38911 -0.00044 0.00086 -0.03438 -0.03350 -1.42261 D18 0.61402 0.00008 -0.00013 -0.02472 -0.02476 0.58926 D19 -0.44850 -0.00024 -0.00418 -0.02735 -0.03151 -0.48001 D20 1.68194 -0.00042 -0.00329 -0.03508 -0.03840 1.64354 D21 -2.59812 0.00010 -0.00427 -0.02541 -0.02965 -2.62777 D22 2.76367 -0.00026 -0.00004 -0.02667 -0.02664 2.73704 D23 -1.38907 -0.00044 0.00086 -0.03441 -0.03353 -1.42259 D24 0.61406 0.00008 -0.00013 -0.02474 -0.02478 0.58927 D25 0.63027 0.00007 0.00635 0.03370 0.04005 0.67032 D26 -1.48557 0.00019 0.00535 0.04130 0.04667 -1.43890 D27 2.78368 0.00015 0.00591 0.03652 0.04241 2.82609 D28 -1.48556 0.00019 0.00535 0.04128 0.04666 -1.43890 D29 2.68178 0.00031 0.00435 0.04888 0.05328 2.73506 D30 0.66785 0.00027 0.00491 0.04410 0.04902 0.71687 D31 2.78369 0.00014 0.00590 0.03651 0.04240 2.82609 D32 0.66784 0.00027 0.00491 0.04411 0.04903 0.71687 D33 -1.34609 0.00022 0.00546 0.03933 0.04477 -1.30132 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066923 0.001800 NO RMS Displacement 0.020420 0.001200 NO Predicted change in Energy=-1.316643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258045 -0.726825 0.104100 2 1 0 2.210943 -1.228336 0.257909 3 6 0 1.257813 0.727224 -0.104098 4 6 0 0.112655 -1.425776 0.080619 5 1 0 0.118961 -2.507775 0.196769 6 6 0 0.112202 1.425810 -0.080619 7 1 0 0.118166 2.507813 -0.196760 8 1 0 2.210554 1.229040 -0.257897 9 6 0 -1.206405 -0.743527 -0.206556 10 6 0 -1.206644 0.743142 0.206540 11 1 0 -1.416030 0.831282 1.285307 12 1 0 -2.027682 1.266295 -0.296693 13 1 0 -1.415748 -0.831729 -1.285326 14 1 0 -2.027282 -1.266943 0.296665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087743 0.000000 3 C 1.468879 2.205384 0.000000 4 C 1.342014 2.115001 2.445592 0.000000 5 H 2.116101 2.452977 3.442779 1.088234 0.000000 6 C 2.445591 3.400560 1.342013 2.856141 3.943359 7 H 3.442778 4.306419 2.116100 3.943360 5.031003 8 H 2.205385 2.510926 1.087744 3.400563 4.306422 9 C 2.484008 3.482676 2.871581 1.512565 2.243176 10 C 2.871583 3.945791 2.484009 2.541773 3.510810 11 H 3.312646 4.295638 3.015081 2.980346 3.832808 12 H 3.863827 4.949415 3.334991 3.459863 4.369804 13 H 3.015075 3.961282 3.312636 2.134177 2.713129 14 H 3.334993 4.238579 3.863828 2.156672 2.481130 6 7 8 9 10 6 C 0.000000 7 H 1.088235 0.000000 8 H 2.115001 2.452975 0.000000 9 C 2.541771 3.510810 3.945790 0.000000 10 C 1.512564 2.243175 3.482677 1.542994 0.000000 11 H 2.134177 2.713123 3.961288 2.179362 1.102429 12 H 2.156672 2.481131 4.238577 2.173018 1.095918 13 H 2.980340 3.832806 4.295631 1.102429 2.179359 14 H 3.459863 4.369805 4.949417 1.095918 2.173019 11 12 13 14 11 H 0.000000 12 H 1.751022 0.000000 13 H 3.061659 2.398658 0.000000 14 H 2.398664 2.601801 1.751023 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.263898 -0.728278 -0.094792 2 1 0 -2.216725 -1.231851 -0.242168 3 6 0 -1.263875 0.728315 0.094794 4 6 0 -0.118407 -1.426706 -0.062380 5 1 0 -0.124558 -2.510103 -0.164683 6 6 0 -0.118364 1.426709 0.062376 7 1 0 -0.124484 2.510107 0.164669 8 1 0 -2.216687 1.231920 0.242168 9 6 0 1.200555 -0.740650 0.216038 10 6 0 1.200579 0.740614 -0.216037 11 1 0 1.409948 0.814981 -1.295844 12 1 0 2.021543 1.270279 0.280460 13 1 0 1.409916 -0.815018 1.295847 14 1 0 2.021506 -1.270341 -0.280452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415819 5.0269757 2.6531173 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2661418128 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001353 0.000000 0.000017 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418799191 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 0.000602443 0.001280299 -0.000246361 2 1 -0.000011231 0.000047435 0.000118947 3 6 0.000604015 -0.001280422 0.000246452 4 6 -0.000971094 -0.000334206 -0.000303963 5 1 0.000000260 0.000164928 0.000298657 6 6 -0.000972019 0.000335608 0.000303788 7 1 0.000000288 -0.000165515 -0.000298785 8 1 -0.000011751 -0.000047881 -0.000118855 9 6 0.000489572 0.000200317 0.000564218 10 6 0.000489755 -0.000200380 -0.000563927 11 1 0.000337487 -0.000338157 0.000642719 12 1 -0.000447531 0.000177409 -0.000157626 13 1 0.000337327 0.000338034 -0.000642868 14 1 -0.000447521 -0.000177470 0.000157604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280422 RMS 0.000480152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032033 RMS 0.000246908 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3896D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16167 0.20718 Eigenvalues --- 0.21135 0.21999 0.28052 0.31000 0.31662 Eigenvalues --- 0.32383 0.32869 0.32888 0.34532 0.35141 Eigenvalues --- 0.35148 0.35178 0.35213 0.37838 0.53719 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54037608D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85668 -0.85668 Iteration 1 RMS(Cart)= 0.03190964 RMS(Int)= 0.00055972 Iteration 2 RMS(Cart)= 0.00063230 RMS(Int)= 0.00017972 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R2 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R3 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R4 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R7 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R8 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R9 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R10 2.91584 -0.00049 -0.00477 -0.00040 -0.00534 2.91050 R11 2.08329 0.00054 -0.00246 0.00295 0.00048 2.08377 R12 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 R13 2.08329 0.00054 -0.00246 0.00295 0.00048 2.08377 R14 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 A1 2.06756 0.00000 0.00539 -0.00071 0.00477 2.07233 A2 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A3 2.10941 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A4 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A5 2.06756 0.00000 0.00539 -0.00071 0.00477 2.07233 A6 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A7 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A8 2.10912 -0.00003 -0.00332 -0.00350 -0.00723 2.10190 A9 2.06438 0.00007 0.00977 0.00012 0.01008 2.07447 A10 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A11 2.10913 -0.00003 -0.00332 -0.00351 -0.00723 2.10190 A12 2.06438 0.00007 0.00977 0.00013 0.01008 2.07447 A13 1.96481 0.00004 -0.00598 -0.00399 -0.01072 1.95409 A14 1.89157 0.00003 -0.00058 -0.00023 -0.00067 1.89089 A15 1.92901 0.00000 0.00541 0.00085 0.00649 1.93550 A16 1.91669 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A17 1.91466 -0.00007 -0.00102 0.00308 0.00236 1.91701 A18 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A19 1.96481 0.00004 -0.00598 -0.00399 -0.01072 1.95408 A20 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A21 1.92901 0.00000 0.00541 0.00085 0.00650 1.93551 A22 1.91669 -0.00017 -0.00125 -0.00166 -0.00283 1.91386 A23 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A24 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 D1 -2.95028 0.00008 0.00717 0.01342 0.02056 -2.92972 D2 0.16992 0.00009 0.01231 0.00677 0.01911 0.18903 D3 0.21270 0.00007 0.00204 0.02006 0.02201 0.23472 D4 -2.95029 0.00008 0.00718 0.01342 0.02057 -2.92972 D5 -0.01965 0.00002 -0.00089 0.00286 0.00201 -0.01764 D6 -3.08394 -0.00007 0.00272 -0.00041 0.00226 -3.08167 D7 3.10008 0.00002 0.00451 -0.00396 0.00062 3.10071 D8 0.03579 -0.00006 0.00812 -0.00723 0.00088 0.03667 D9 3.10007 0.00002 0.00453 -0.00396 0.00064 3.10071 D10 0.03579 -0.00006 0.00813 -0.00723 0.00089 0.03668 D11 -0.01965 0.00002 -0.00088 0.00286 0.00202 -0.01764 D12 -3.08394 -0.00007 0.00272 -0.00041 0.00227 -3.08167 D13 -0.48002 -0.00007 -0.02698 -0.01542 -0.04230 -0.52232 D14 1.64353 -0.00023 -0.03288 -0.02025 -0.05315 1.59038 D15 -2.62779 0.00000 -0.02539 -0.01719 -0.04244 -2.67022 D16 2.73702 -0.00014 -0.02281 -0.01877 -0.04151 2.69552 D17 -1.42261 -0.00031 -0.02870 -0.02360 -0.05235 -1.47496 D18 0.58926 -0.00008 -0.02121 -0.02054 -0.04164 0.54762 D19 -0.48001 -0.00007 -0.02699 -0.01543 -0.04232 -0.52233 D20 1.64354 -0.00023 -0.03290 -0.02025 -0.05317 1.59037 D21 -2.62777 0.00000 -0.02540 -0.01719 -0.04246 -2.67023 D22 2.73704 -0.00014 -0.02282 -0.01877 -0.04152 2.69551 D23 -1.42259 -0.00031 -0.02872 -0.02360 -0.05237 -1.47497 D24 0.58927 -0.00008 -0.02123 -0.02054 -0.04166 0.54761 D25 0.67032 0.00012 0.03431 0.02669 0.06095 0.73128 D26 -1.43890 0.00017 0.03998 0.03080 0.07081 -1.36809 D27 2.82609 0.00010 0.03633 0.02724 0.06351 2.88960 D28 -1.43890 0.00017 0.03997 0.03080 0.07081 -1.36809 D29 2.73506 0.00021 0.04565 0.03491 0.08067 2.81573 D30 0.71687 0.00014 0.04199 0.03135 0.07336 0.79023 D31 2.82609 0.00010 0.03633 0.02724 0.06351 2.88960 D32 0.71687 0.00014 0.04200 0.03135 0.07337 0.79024 D33 -1.30132 0.00007 0.03835 0.02779 0.06606 -1.23526 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105441 0.001800 NO RMS Displacement 0.032033 0.001200 NO Predicted change in Energy=-9.216876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252291 -0.723725 0.117132 2 1 0 2.201946 -1.225469 0.289529 3 6 0 1.252061 0.724123 -0.117123 4 6 0 0.105680 -1.423696 0.093390 5 1 0 0.113452 -2.502993 0.229865 6 6 0 0.105228 1.423729 -0.093396 7 1 0 0.112657 2.503028 -0.229875 8 1 0 2.201559 1.226171 -0.289508 9 6 0 -1.204448 -0.737301 -0.222941 10 6 0 -1.204685 0.736918 0.222924 11 1 0 -1.373141 0.795292 1.311101 12 1 0 -2.045288 1.265626 -0.240896 13 1 0 -1.372880 -0.795730 -1.311119 14 1 0 -2.044886 -1.266278 0.240874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087802 0.000000 3 C 1.466677 2.206481 0.000000 4 C 1.343592 2.114734 2.443693 0.000000 5 H 2.115527 2.448966 3.439638 1.087919 0.000000 6 C 2.443693 3.400163 1.343591 2.853545 3.940014 7 H 3.439639 4.305416 2.115528 3.940015 5.027088 8 H 2.206482 2.519091 1.087803 3.400164 4.305415 9 C 2.480201 3.479145 2.860314 1.512494 2.249347 10 C 2.860314 3.931988 2.480201 2.530235 3.497793 11 H 3.259734 4.231824 2.989411 2.931491 3.775939 12 H 3.867781 4.952364 3.343809 3.459894 4.368555 13 H 2.989416 3.940322 3.259739 2.133806 2.738351 14 H 3.343808 4.247307 3.867780 2.161357 2.487571 6 7 8 9 10 6 C 0.000000 7 H 1.087920 0.000000 8 H 2.114733 2.448966 0.000000 9 C 2.530234 3.497792 3.931989 0.000000 10 C 1.512494 2.249347 3.479145 1.540168 0.000000 11 H 2.133804 2.738351 3.940316 2.174991 1.102685 12 H 2.161359 2.487571 4.247309 2.172338 1.096027 13 H 2.931493 3.775939 4.231830 1.102685 2.174991 14 H 3.459894 4.368554 4.952364 1.096028 2.172339 11 12 13 14 11 H 0.000000 12 H 1.755475 0.000000 13 H 3.067146 2.417994 0.000000 14 H 2.417995 2.577333 1.755474 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260580 -0.726078 -0.102957 2 1 0 -2.210155 -1.231248 -0.265507 3 6 0 -1.260582 0.726073 0.102956 4 6 0 -0.113856 -1.425267 -0.065549 5 1 0 -0.121455 -2.507026 -0.180904 6 6 0 -0.113862 1.425266 0.065551 7 1 0 -0.121464 2.507025 0.180910 8 1 0 -2.210160 1.231240 0.265504 9 6 0 1.196163 -0.732609 0.237295 10 6 0 1.196160 0.732614 -0.237296 11 1 0 1.364601 0.769737 -1.326408 12 1 0 2.036681 1.270422 0.216095 13 1 0 1.364611 -0.769732 1.326406 14 1 0 2.036684 -1.270415 -0.216100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529761 5.0397164 2.6714087 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5270204830 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002188 0.000000 -0.000008 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898420 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 -0.000202995 -0.000501706 -0.000098792 2 1 0.000147932 0.000379894 0.000094497 3 6 -0.000201999 0.000501564 0.000098790 4 6 0.000402162 0.000266912 -0.000303137 5 1 -0.000467484 0.000027903 0.000109948 6 6 0.000400977 -0.000265705 0.000303047 7 1 -0.000467281 -0.000028529 -0.000109806 8 1 0.000147700 -0.000380144 -0.000094556 9 6 0.000402086 -0.000127181 0.000857244 10 6 0.000403066 0.000126814 -0.000856868 11 1 -0.000129184 -0.000194455 0.000522198 12 1 -0.000153138 0.000228151 -0.000063801 13 1 -0.000129015 0.000194406 -0.000522421 14 1 -0.000152829 -0.000227924 0.000063656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857244 RMS 0.000334696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524283 RMS 0.000191360 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.92D-05 DEPred=-9.22D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0642D-01 8.0095D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17848 0.20517 Eigenvalues --- 0.21005 0.21999 0.27903 0.30977 0.31596 Eigenvalues --- 0.32383 0.32888 0.32921 0.35090 0.35141 Eigenvalues --- 0.35178 0.35184 0.35459 0.37386 0.53660 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68735908D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19915 -0.49502 0.29587 Iteration 1 RMS(Cart)= 0.00256577 RMS(Int)= 0.00004272 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R2 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R3 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R4 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R7 2.85820 -0.00025 -0.00082 0.00045 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R10 2.91050 -0.00015 0.00058 -0.00131 -0.00068 2.90981 R11 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R12 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R13 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R14 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 A1 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A2 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A3 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A7 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A8 2.10190 0.00001 -0.00029 0.00034 0.00013 2.10203 A9 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A10 2.10427 0.00045 0.00173 0.00101 0.00270 2.10697 A11 2.10190 0.00001 -0.00029 0.00034 0.00013 2.10203 A12 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A13 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A14 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A15 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A16 1.91386 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A19 1.95408 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A22 1.91386 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A23 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A24 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 D1 -2.92972 0.00006 0.00162 0.00334 0.00496 -2.92476 D2 0.18903 0.00010 -0.00045 0.00877 0.00831 0.19734 D3 0.23472 0.00002 0.00368 -0.00209 0.00161 0.23633 D4 -2.92972 0.00006 0.00162 0.00334 0.00496 -2.92476 D5 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01632 D6 -3.08167 -0.00006 -0.00049 -0.00399 -0.00448 -3.08615 D7 3.10071 0.00001 -0.00143 0.00611 0.00467 3.10538 D8 0.03667 -0.00003 -0.00263 0.00149 -0.00113 0.03555 D9 3.10071 0.00001 -0.00144 0.00611 0.00467 3.10538 D10 0.03668 -0.00003 -0.00263 0.00149 -0.00113 0.03555 D11 -0.01764 -0.00002 0.00071 0.00062 0.00132 -0.01632 D12 -3.08167 -0.00006 -0.00049 -0.00400 -0.00448 -3.08615 D13 -0.52232 0.00006 0.00089 -0.00070 0.00018 -0.52215 D14 1.59038 -0.00008 0.00077 -0.00260 -0.00182 1.58856 D15 -2.67022 -0.00004 0.00032 -0.00153 -0.00125 -2.67147 D16 2.69552 -0.00003 -0.00039 -0.00534 -0.00574 2.68978 D17 -1.47496 -0.00017 -0.00051 -0.00723 -0.00773 -1.48269 D18 0.54762 -0.00012 -0.00097 -0.00616 -0.00716 0.54046 D19 -0.52233 0.00006 0.00089 -0.00070 0.00018 -0.52215 D20 1.59037 -0.00008 0.00077 -0.00260 -0.00182 1.58856 D21 -2.67023 -0.00004 0.00032 -0.00153 -0.00124 -2.67147 D22 2.69551 -0.00003 -0.00039 -0.00534 -0.00573 2.68978 D23 -1.47497 -0.00017 -0.00051 -0.00723 -0.00773 -1.48270 D24 0.54761 -0.00012 -0.00096 -0.00617 -0.00716 0.54046 D25 0.73128 -0.00003 0.00029 -0.00001 0.00030 0.73157 D26 -1.36809 -0.00005 0.00029 0.00008 0.00037 -1.36772 D27 2.88960 -0.00002 0.00010 0.00082 0.00094 2.89054 D28 -1.36809 -0.00005 0.00030 0.00008 0.00037 -1.36772 D29 2.81573 -0.00007 0.00030 0.00017 0.00044 2.81617 D30 0.79023 -0.00004 0.00011 0.00091 0.00101 0.79124 D31 2.88960 -0.00002 0.00010 0.00082 0.00094 2.89054 D32 0.79024 -0.00004 0.00011 0.00091 0.00101 0.79125 D33 -1.23526 0.00000 -0.00009 0.00165 0.00158 -1.23368 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007273 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-7.171821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252633 -0.723814 0.117035 2 1 0 2.203043 -1.222798 0.293016 3 6 0 1.252404 0.724213 -0.117027 4 6 0 0.106041 -1.423561 0.092206 5 1 0 0.110197 -2.502364 0.232525 6 6 0 0.105589 1.423595 -0.092210 7 1 0 0.109402 2.502399 -0.232531 8 1 0 2.202657 1.223499 -0.292998 9 6 0 -1.203857 -0.736909 -0.223610 10 6 0 -1.204094 0.736526 0.223593 11 1 0 -1.372569 0.791443 1.312685 12 1 0 -2.044997 1.266730 -0.238574 13 1 0 -1.372306 -0.791881 -1.312702 14 1 0 -2.044595 -1.267381 0.238550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 C 1.466822 2.205153 0.000000 4 C 1.343480 2.116140 2.443534 0.000000 5 H 2.117012 2.453764 3.440585 1.087898 0.000000 6 C 2.443534 3.398692 1.343479 2.853122 3.939369 7 H 3.440585 4.305418 2.117012 3.939369 5.026324 8 H 2.205153 2.515508 1.087765 3.398692 4.305418 9 C 2.480032 3.479937 2.859975 1.512304 2.247583 10 C 2.859975 3.930948 2.480032 2.529761 3.495404 11 H 3.258415 4.228699 2.989829 2.929522 3.770213 12 H 3.868215 4.952391 3.343942 3.460353 4.367249 13 H 2.989831 3.942987 3.258417 2.135017 2.740674 14 H 3.343942 4.248221 3.868215 2.161259 2.483616 6 7 8 9 10 6 C 0.000000 7 H 1.087899 0.000000 8 H 2.116140 2.453764 0.000000 9 C 2.529761 3.495404 3.930948 0.000000 10 C 1.512304 2.247583 3.479937 1.539806 0.000000 11 H 2.135016 2.740675 3.942985 2.173597 1.103413 12 H 2.161260 2.483616 4.248222 2.173087 1.096281 13 H 2.929523 3.770213 4.228701 1.103413 2.173598 14 H 3.460353 4.367249 4.952391 1.096281 2.173087 11 12 13 14 11 H 0.000000 12 H 1.756262 0.000000 13 H 3.065872 2.417467 0.000000 14 H 2.417466 2.578637 1.756262 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260628 -0.726159 -0.102897 2 1 0 -2.210959 -1.228631 -0.269111 3 6 0 -1.260631 0.726155 0.102897 4 6 0 -0.113923 -1.425105 -0.064443 5 1 0 -0.117906 -2.506439 -0.183708 6 6 0 -0.113928 1.425105 0.064443 7 1 0 -0.117914 2.506438 0.183711 8 1 0 -2.210963 1.228623 0.269111 9 6 0 1.195866 -0.732217 0.237919 10 6 0 1.195864 0.732221 -0.237919 11 1 0 1.364324 0.765928 -1.327875 12 1 0 2.036683 1.271468 0.213819 13 1 0 1.364329 -0.765924 1.327874 14 1 0 2.036687 -1.271461 -0.213821 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546002 5.0394599 2.6722181 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5392789561 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418910103 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 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 -0.000162153 -0.000290672 0.000132902 2 1 0.000051740 0.000110920 0.000009785 3 6 -0.000161942 0.000290634 -0.000132933 4 6 0.000188616 0.000104849 -0.000034643 5 1 -0.000148775 0.000003016 -0.000011326 6 6 0.000188283 -0.000104616 0.000034502 7 1 -0.000148710 -0.000003164 0.000011401 8 1 0.000051677 -0.000110971 -0.000009759 9 6 0.000104743 0.000005898 0.000040386 10 6 0.000105057 -0.000005957 -0.000040270 11 1 -0.000015971 0.000015398 0.000133200 12 1 -0.000018380 0.000077747 -0.000017021 13 1 -0.000015862 -0.000015391 -0.000133215 14 1 -0.000018323 -0.000077691 0.000016991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290672 RMS 0.000109325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151304 RMS 0.000064128 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.17D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3470D+00 7.2610D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09681 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28083 0.30976 0.31628 Eigenvalues --- 0.32383 0.32410 0.32888 0.33340 0.35141 Eigenvalues --- 0.35143 0.35178 0.35215 0.37295 0.53658 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.23134982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13328 0.02142 -0.33311 0.17840 Iteration 1 RMS(Cart)= 0.00224723 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R11 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 A1 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A3 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A8 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A13 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A14 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A15 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A16 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A17 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A18 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -2.92476 0.00004 0.00235 0.00085 0.00320 -2.92156 D2 0.19734 0.00001 0.00150 0.00107 0.00257 0.19991 D3 0.23633 0.00007 0.00320 0.00063 0.00384 0.24017 D4 -2.92476 0.00004 0.00235 0.00085 0.00320 -2.92156 D5 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D6 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D7 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D8 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D9 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D10 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D11 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D12 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D13 -0.52215 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D14 1.58856 0.00001 -0.00162 -0.00039 -0.00200 1.58656 D15 -2.67147 -0.00002 -0.00144 -0.00036 -0.00182 -2.67329 D16 2.68978 -0.00002 -0.00244 -0.00107 -0.00351 2.68627 D17 -1.48269 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D18 0.54046 -0.00003 -0.00298 -0.00043 -0.00342 0.53704 D19 -0.52215 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D20 1.58856 0.00001 -0.00162 -0.00039 -0.00200 1.58656 D21 -2.67147 -0.00002 -0.00144 -0.00036 -0.00182 -2.67329 D22 2.68978 -0.00002 -0.00244 -0.00107 -0.00351 2.68627 D23 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D24 0.54046 -0.00003 -0.00298 -0.00043 -0.00342 0.53704 D25 0.73157 0.00005 0.00232 0.00138 0.00372 0.73529 D26 -1.36772 0.00003 0.00268 0.00091 0.00359 -1.36413 D27 2.89054 0.00001 0.00238 0.00072 0.00312 2.89366 D28 -1.36772 0.00003 0.00268 0.00091 0.00359 -1.36413 D29 2.81617 0.00001 0.00303 0.00043 0.00346 2.81963 D30 0.79124 -0.00001 0.00274 0.00025 0.00299 0.79423 D31 2.89054 0.00001 0.00238 0.00072 0.00312 2.89366 D32 0.79125 -0.00001 0.00274 0.00025 0.00299 0.79423 D33 -1.23368 -0.00003 0.00244 0.00007 0.00252 -1.23116 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006507 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-1.711817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252284 -0.723738 0.118318 2 1 0 2.203060 -1.221308 0.296273 3 6 0 1.252054 0.724136 -0.118310 4 6 0 0.105847 -1.423461 0.092455 5 1 0 0.108194 -2.502056 0.234263 6 6 0 0.105394 1.423494 -0.092459 7 1 0 0.107399 2.502090 -0.234267 8 1 0 2.202674 1.222009 -0.296255 9 6 0 -1.203372 -0.736492 -0.224885 10 6 0 -1.203608 0.736109 0.224868 11 1 0 -1.370352 0.789103 1.314613 12 1 0 -2.045170 1.267343 -0.235131 13 1 0 -1.370088 -0.789541 -1.314631 14 1 0 -2.044768 -1.267994 0.235107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 C 1.467083 2.204777 0.000000 4 C 1.343354 2.116769 2.443437 0.000000 5 H 2.117735 2.456140 3.441081 1.087880 0.000000 6 C 2.443437 3.397983 1.343354 2.852954 3.939124 7 H 3.441081 4.305457 2.117735 3.939124 5.026032 8 H 2.204777 2.514137 1.087759 3.397983 4.305457 9 C 2.479555 3.480004 2.859005 1.512178 2.246828 10 C 2.859005 3.929627 2.479555 2.529021 3.493798 11 H 3.255461 4.224694 2.989064 2.927161 3.766296 12 H 3.868143 4.952093 3.343712 3.460435 4.366426 13 H 2.989064 3.943199 3.255462 2.135446 2.741733 14 H 3.343712 4.248525 3.868143 2.160941 2.481563 6 7 8 9 10 6 C 0.000000 7 H 1.087880 0.000000 8 H 2.116769 2.456141 0.000000 9 C 2.529021 3.493798 3.929627 0.000000 10 C 1.512178 2.246828 3.480004 1.539750 0.000000 11 H 2.135446 2.741733 3.943199 2.173793 1.103701 12 H 2.160941 2.481563 4.248525 2.173496 1.096373 13 H 2.927162 3.766296 4.224695 1.103701 2.173794 14 H 3.460435 4.366425 4.952093 1.096373 2.173496 11 12 13 14 11 H 0.000000 12 H 1.756644 0.000000 13 H 3.066764 2.419055 0.000000 14 H 2.419054 2.578577 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260292 -0.726140 -0.103955 2 1 0 -2.210989 -1.227289 -0.272015 3 6 0 -1.260294 0.726136 0.103955 4 6 0 -0.113743 -1.425029 -0.064251 5 1 0 -0.115917 -2.506221 -0.184673 6 6 0 -0.113747 1.425029 0.064251 7 1 0 -0.115924 2.506221 0.184673 8 1 0 -2.210993 1.227282 0.272015 9 6 0 1.195367 -0.731701 0.239413 10 6 0 1.195365 0.731705 -0.239413 11 1 0 1.362094 0.763137 -1.329994 12 1 0 2.036843 1.272079 0.209970 13 1 0 1.362097 -0.763133 1.329994 14 1 0 2.036847 -1.272073 -0.209970 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408608 2.6736297 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574999022 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 -0.000030044 -0.000091991 0.000009881 2 1 0.000004136 0.000007449 0.000002032 3 6 -0.000030107 0.000092006 -0.000009887 4 6 0.000053545 -0.000003580 0.000023742 5 1 -0.000000081 -0.000007486 -0.000005754 6 6 0.000053583 0.000003499 -0.000023730 7 1 -0.000000078 0.000007514 0.000005762 8 1 0.000004151 -0.000007429 -0.000002038 9 6 -0.000044838 0.000043871 -0.000053482 10 6 -0.000044832 -0.000043857 0.000053454 11 1 0.000010279 -0.000001082 -0.000033861 12 1 0.000007000 0.000006437 0.000005862 13 1 0.000010281 0.000001107 0.000033878 14 1 0.000007004 -0.000006458 -0.000005860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092006 RMS 0.000031810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070688 RMS 0.000013996 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3470D+00 4.8063D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04226 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30974 0.31659 Eigenvalues --- 0.32383 0.32888 0.32981 0.33236 0.35140 Eigenvalues --- 0.35142 0.35178 0.35217 0.38148 0.53654 Eigenvalues --- 0.55706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66483782D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25479 -0.28613 0.01589 0.05118 -0.03574 Iteration 1 RMS(Cart)= 0.00077110 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A2 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A16 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D2 0.19991 0.00000 0.00061 0.00006 0.00068 0.20058 D3 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D4 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D5 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D6 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D7 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D8 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D9 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D10 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D11 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D12 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D13 -0.52406 0.00000 -0.00096 -0.00007 -0.00104 -0.52509 D14 1.58656 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D15 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00095 2.68532 D17 -1.48630 0.00000 -0.00106 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 -0.52406 0.00000 -0.00096 -0.00007 -0.00104 -0.52509 D20 1.58656 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D21 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D22 2.68627 0.00000 -0.00103 0.00007 -0.00095 2.68532 D23 -1.48630 0.00000 -0.00106 -0.00005 -0.00112 -1.48742 D24 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D25 0.73529 0.00001 0.00143 0.00011 0.00153 0.73683 D26 -1.36413 0.00001 0.00148 0.00019 0.00167 -1.36247 D27 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D28 -1.36413 0.00001 0.00148 0.00019 0.00167 -1.36247 D29 2.81963 0.00000 0.00152 0.00027 0.00180 2.82143 D30 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D31 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D32 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D33 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-5.079597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252132 -0.723739 0.118672 2 1 0 2.202911 -1.221112 0.297176 3 6 0 1.251903 0.724137 -0.118665 4 6 0 0.105713 -1.423458 0.092777 5 1 0 0.107918 -2.502009 0.234973 6 6 0 0.105260 1.423491 -0.092780 7 1 0 0.107124 2.502043 -0.234977 8 1 0 2.202525 1.221813 -0.297158 9 6 0 -1.203324 -0.736321 -0.225300 10 6 0 -1.203561 0.735938 0.225284 11 1 0 -1.369372 0.788232 1.315152 12 1 0 -2.045487 1.267411 -0.233764 13 1 0 -1.369109 -0.788669 -1.315170 14 1 0 -2.045086 -1.268062 0.233740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 C 1.343337 2.116828 2.443486 0.000000 5 H 2.117781 2.456331 3.441189 1.087887 0.000000 6 C 2.443486 3.397959 1.343337 2.852989 3.939160 7 H 3.441189 4.305507 2.117781 3.939160 5.026072 8 H 2.204843 2.514182 1.087760 3.397959 4.305507 9 C 2.479464 3.480006 2.858750 1.512252 2.246967 10 C 2.858750 3.929282 2.479464 2.528783 3.493476 11 H 3.254214 4.223144 2.988482 2.926030 3.764952 12 H 3.868227 4.952123 3.343827 3.460500 4.366394 13 H 2.988482 3.942840 3.254215 2.135502 2.742278 14 H 3.343826 4.248729 3.868227 2.161007 2.481542 6 7 8 9 10 6 C 0.000000 7 H 1.087887 0.000000 8 H 2.116828 2.456331 0.000000 9 C 2.528783 3.493476 3.929282 0.000000 10 C 1.512252 2.246967 3.480006 1.539666 0.000000 11 H 2.135502 2.742278 3.942840 2.173667 1.103649 12 H 2.161007 2.481542 4.248729 2.173534 1.096371 13 H 2.926030 3.764952 4.223145 1.103649 2.173667 14 H 3.460500 4.366394 4.952123 1.096371 2.173534 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 3.066792 2.419585 0.000000 14 H 2.419584 2.578213 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260195 -0.726166 -0.104181 2 1 0 -2.210894 -1.227158 -0.272704 3 6 0 -1.260197 0.726163 0.104181 4 6 0 -0.113663 -1.425044 -0.064320 5 1 0 -0.115696 -2.506222 -0.184940 6 6 0 -0.113666 1.425044 0.064320 7 1 0 -0.115702 2.506221 0.184940 8 1 0 -2.210897 1.227153 0.272704 9 6 0 1.195265 -0.731480 0.239954 10 6 0 1.195263 0.731483 -0.239954 11 1 0 1.361062 0.762019 -1.330651 12 1 0 2.037107 1.272156 0.208377 13 1 0 1.361064 -0.762016 1.330651 14 1 0 2.037110 -1.272151 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411554 2.6739989 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609368708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 -0.000007792 -0.000016623 0.000001030 2 1 0.000001284 0.000001989 -0.000001830 3 6 -0.000007802 0.000016617 -0.000001036 4 6 0.000016697 -0.000000066 -0.000000835 5 1 0.000001316 0.000000255 -0.000003141 6 6 0.000016697 0.000000050 0.000000826 7 1 0.000001315 -0.000000245 0.000003148 8 1 0.000001287 -0.000001984 0.000001832 9 6 -0.000018422 0.000010496 -0.000007216 10 6 -0.000018424 -0.000010498 0.000007222 11 1 0.000001361 0.000002021 -0.000004224 12 1 0.000005561 -0.000000653 0.000001004 13 1 0.000001364 -0.000002011 0.000004226 14 1 0.000005558 0.000000653 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018424 RMS 0.000007547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012445 RMS 0.000003235 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.52D-08 DEPred=-5.08D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.18D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12093 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28051 0.30973 0.31373 Eigenvalues --- 0.32330 0.32383 0.32888 0.33386 0.35034 Eigenvalues --- 0.35141 0.35163 0.35178 0.35455 0.53653 Eigenvalues --- 0.54558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07370 -0.08622 0.00889 -0.00360 0.00722 Iteration 1 RMS(Cart)= 0.00021217 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A16 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D2 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D3 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D4 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D5 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D6 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D7 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D8 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D9 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D10 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D11 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D12 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D20 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D21 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D22 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D23 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D24 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D25 0.73683 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D26 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D27 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D28 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D29 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D30 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D31 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D32 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D33 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.769719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3433 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0879 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0879 -DE/DX = 0.0 ! ! R9 R(6,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,6) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(6,3,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8079 -DE/DX = 0.0 ! ! A8 A(1,4,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(5,4,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,6,7) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,6,10) 120.4049 -DE/DX = 0.0 ! ! A12 A(7,6,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,9,13) 108.4323 -DE/DX = 0.0 ! ! A15 A(4,9,14) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,13) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,14) 109.9451 -DE/DX = 0.0 ! ! A18 A(13,9,14) 105.9696 -DE/DX = 0.0 ! ! A19 A(6,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(6,10,11) 108.4323 -DE/DX = 0.0 ! ! A21 A(6,10,12) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,11) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -167.3557 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 11.4925 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 13.7962 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -167.3557 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.917 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) 1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,6,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 1.9342 -DE/DX = 0.0 ! ! D11 D(8,3,6,7) -0.917 -DE/DX = 0.0 ! ! D12 D(8,3,6,10) -176.8888 -DE/DX = 0.0 ! ! D13 D(1,4,9,10) -30.0857 -DE/DX = 0.0 ! ! D14 D(1,4,9,13) 90.8343 -DE/DX = 0.0 ! ! D15 D(1,4,9,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(5,4,9,10) 153.8574 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(5,4,9,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,6,10,9) -30.0857 -DE/DX = 0.0 ! ! D20 D(3,6,10,11) 90.8343 -DE/DX = 0.0 ! ! D21 D(3,6,10,12) -153.2283 -DE/DX = 0.0 ! ! D22 D(7,6,10,9) 153.8573 -DE/DX = 0.0 ! ! D23 D(7,6,10,11) -85.2227 -DE/DX = 0.0 ! ! D24 D(7,6,10,12) 30.7148 -DE/DX = 0.0 ! ! D25 D(4,9,10,6) 42.217 -DE/DX = 0.0 ! ! D26 D(4,9,10,11) -78.0635 -DE/DX = 0.0 ! ! D27 D(4,9,10,12) 165.8782 -DE/DX = 0.0 ! ! D28 D(13,9,10,6) -78.0636 -DE/DX = 0.0 ! ! D29 D(13,9,10,11) 161.6559 -DE/DX = 0.0 ! ! D30 D(13,9,10,12) 45.5977 -DE/DX = 0.0 ! ! D31 D(14,9,10,6) 165.8782 -DE/DX = 0.0 ! ! D32 D(14,9,10,11) 45.5977 -DE/DX = 0.0 ! ! D33 D(14,9,10,12) -70.4605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252132 -0.723739 0.118672 2 1 0 2.202911 -1.221112 0.297176 3 6 0 1.251903 0.724137 -0.118665 4 6 0 0.105713 -1.423458 0.092777 5 1 0 0.107918 -2.502009 0.234973 6 6 0 0.105260 1.423491 -0.092780 7 1 0 0.107124 2.502043 -0.234977 8 1 0 2.202525 1.221813 -0.297158 9 6 0 -1.203324 -0.736321 -0.225300 10 6 0 -1.203561 0.735938 0.225284 11 1 0 -1.369372 0.788232 1.315152 12 1 0 -2.045487 1.267411 -0.233764 13 1 0 -1.369109 -0.788669 -1.315170 14 1 0 -2.045086 -1.268062 0.233740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 C 1.343337 2.116828 2.443486 0.000000 5 H 2.117781 2.456331 3.441189 1.087887 0.000000 6 C 2.443486 3.397959 1.343337 2.852989 3.939160 7 H 3.441189 4.305507 2.117781 3.939160 5.026072 8 H 2.204843 2.514182 1.087760 3.397959 4.305507 9 C 2.479464 3.480006 2.858750 1.512252 2.246967 10 C 2.858750 3.929282 2.479464 2.528783 3.493476 11 H 3.254214 4.223144 2.988482 2.926030 3.764952 12 H 3.868227 4.952123 3.343827 3.460500 4.366394 13 H 2.988482 3.942840 3.254215 2.135502 2.742278 14 H 3.343826 4.248729 3.868227 2.161007 2.481542 6 7 8 9 10 6 C 0.000000 7 H 1.087887 0.000000 8 H 2.116828 2.456331 0.000000 9 C 2.528783 3.493476 3.929282 0.000000 10 C 1.512252 2.246967 3.480006 1.539666 0.000000 11 H 2.135502 2.742278 3.942840 2.173667 1.103649 12 H 2.161007 2.481542 4.248729 2.173534 1.096371 13 H 2.926030 3.764952 4.223145 1.103649 2.173667 14 H 3.460500 4.366394 4.952123 1.096371 2.173534 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 3.066792 2.419585 0.000000 14 H 2.419584 2.578213 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260195 -0.726166 -0.104181 2 1 0 -2.210894 -1.227158 -0.272704 3 6 0 -1.260197 0.726163 0.104181 4 6 0 -0.113663 -1.425044 -0.064320 5 1 0 -0.115696 -2.506222 -0.184940 6 6 0 -0.113666 1.425044 0.064320 7 1 0 -0.115702 2.506221 0.184940 8 1 0 -2.210897 1.227153 0.272704 9 6 0 1.195265 -0.731480 0.239954 10 6 0 1.195263 0.731483 -0.239954 11 1 0 1.361062 0.762019 -1.330651 12 1 0 2.037107 1.272156 0.208377 13 1 0 1.361064 -0.762016 1.330651 14 1 0 2.037110 -1.272151 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411554 2.6739989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11377 -0.10147 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 17 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 18 3 C 1S 0.00112 0.00184 0.11371 0.10154 0.69262 19 2S -0.00011 0.00020 0.00516 0.00470 0.03442 20 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 21 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 22 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 24 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 25 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 26 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 27 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 29 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 32 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 33 4 C 1S 0.02271 -0.02480 0.69253 -0.69393 -0.11409 34 2S 0.00084 -0.00113 0.03445 -0.03452 -0.00615 35 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 36 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 37 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 38 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 39 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 40 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 41 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 42 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 43 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 44 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 45 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 46 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 47 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 48 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 49 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 50 6 C 1S 0.02271 0.02480 0.69211 0.69436 -0.11409 51 2S 0.00084 0.00113 0.03443 0.03455 -0.00615 52 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 53 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 54 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 55 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 56 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 57 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 58 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 59 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 60 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 61 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 62 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 63 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 64 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 65 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 66 2S 0.00037 0.00020 0.00095 0.00109 0.00008 67 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 68 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 69 9 C 1S 0.70174 -0.70184 -0.02281 0.02493 0.00257 70 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 71 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 75 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 76 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 80 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 81 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 82 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 85 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 86 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 87 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 90 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 91 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 92 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 96 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 97 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 98 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 2 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 6 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 17 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 18 3 C 1S 0.69476 -0.09472 0.10589 0.07315 -0.07804 19 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 20 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 21 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 22 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 23 3S -0.01718 0.11809 -0.15158 -0.09249 0.11541 24 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 25 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 26 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 27 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 28 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 29 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 30 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 31 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 32 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 33 4 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 34 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 35 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 36 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 37 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 38 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 39 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 40 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 41 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 42 4XX -0.00065 0.00303 0.00194 0.00255 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0.00096 0.00066 0.00001 0.00002 -0.00007 95 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 99 11 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 100 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 101 12 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 102 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 103 13 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 104 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 105 14 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 106 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 C 1S 0.00000 0.00000 -0.00003 2.05057 85 2S 0.00000 0.00000 0.00050 -0.01171 0.30585 86 2PX 0.00109 0.00005 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00105 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00029 0.00000 0.00000 89 3S 0.00000 0.00000 0.00028 -0.03405 0.22795 90 3PX 0.00070 0.00009 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 93 4XX 0.00000 0.00000 -0.00002 -0.00134 -0.00191 94 4YY 0.00000 0.00000 -0.00003 -0.00123 -0.00378 95 4ZZ 0.00000 0.00000 -0.00001 -0.00141 -0.00045 96 4XY -0.00016 0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00007 -0.00159 0.02636 100 2S 0.00001 -0.00002 0.00021 -0.00043 0.00858 101 12 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02778 102 2S 0.00022 0.00000 -0.00001 -0.00067 0.01076 103 13 H 1S 0.00000 0.00037 0.00002 0.00000 -0.00014 104 2S 0.00000 0.00012 0.00001 0.00013 -0.00241 105 14 H 1S 0.00263 0.00158 0.00071 0.00000 -0.00012 106 2S 0.00056 0.00035 0.00015 0.00013 -0.00208 86 87 88 89 90 86 2PX 0.39556 87 2PY 0.00000 0.38813 88 2PZ 0.00000 0.00000 0.40177 89 3S 0.00000 0.00000 0.00000 0.28464 90 3PX 0.10393 0.00000 0.00000 0.00000 0.09149 91 3PY 0.00000 0.09597 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00195 0.00003 0.09365 0.03058 0.00176 100 2S 0.00112 0.00002 0.06135 0.00317 0.00127 101 12 H 1S 0.05708 0.02347 0.01731 0.03186 0.03594 102 2S 0.03650 0.01576 0.01169 0.00795 0.03430 103 13 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00020 104 2S -0.00002 -0.00264 -0.00530 -0.00623 -0.00042 105 14 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00033 106 2S -0.00110 -0.00629 0.00001 -0.00715 -0.00133 91 92 93 94 95 91 3PY 0.07637 92 3PZ 0.00000 0.08499 93 4XX 0.00000 0.00000 0.00125 94 4YY 0.00000 0.00000 -0.00002 0.00120 95 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00192 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 100 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 101 12 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 102 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 106 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00000 0.00037 0.00002 0.21337 100 2S 0.00000 0.00012 0.00001 0.11382 0.16548 101 12 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 102 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 106 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16548 105 14 H 1S 0.00000 -0.00005 -0.00046 -0.00766 0.21525 106 2S -0.00005 0.00002 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 H 1S 0.53343 17 2S 0.34384 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 C 1S 1.99186 34 2S 0.70786 35 2PX 0.74277 36 2PY 0.73833 37 2PZ 0.56638 38 3S 0.53291 39 3PX 0.18346 40 3PY 0.23508 41 3PZ 0.41582 42 4XX 0.00014 43 4YY 0.01411 44 4ZZ -0.02353 45 4XY 0.00951 46 4XZ 0.00646 47 4YZ 0.00195 48 5 H 1S 0.53225 49 2S 0.34174 50 6 C 1S 1.99186 51 2S 0.70786 52 2PX 0.74277 53 2PY 0.73833 54 2PZ 0.56638 55 3S 0.53291 56 3PX 0.18346 57 3PY 0.23508 58 3PZ 0.41582 59 4XX 0.00014 60 4YY 0.01411 61 4ZZ -0.02353 62 4XY 0.00951 63 4XZ 0.00646 64 4YZ 0.00195 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53343 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 0.665112 -0.035830 -0.032211 2 H 0.361585 0.614979 -0.047882 -0.050021 -0.008026 0.005827 3 C 0.435981 -0.047882 4.826546 -0.032211 0.005068 0.665112 4 C 0.665112 -0.050021 -0.032211 4.934232 0.361438 -0.039849 5 H -0.035830 -0.008026 0.005068 0.361438 0.600692 0.000278 6 C -0.032211 0.005827 0.665112 -0.039849 0.000278 4.934232 7 H 0.005068 -0.000167 -0.035830 0.000278 0.000013 0.361438 8 H -0.047882 -0.005102 0.361585 0.005827 -0.000167 -0.050021 9 C -0.035436 0.006482 -0.027372 0.371965 -0.051529 -0.028050 10 C -0.027372 -0.000093 -0.035436 -0.028050 0.003777 0.371965 11 H 0.003809 0.000007 -0.007369 0.001472 0.000035 -0.041263 12 H 0.000777 0.000009 0.003142 0.003799 -0.000140 -0.029602 13 H -0.007369 -0.000178 0.003809 -0.041263 0.002543 0.001472 14 H 0.003142 -0.000148 0.000777 -0.029602 -0.004162 0.003799 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.035436 -0.027372 0.003809 0.000777 2 H -0.000167 -0.005102 0.006482 -0.000093 0.000007 0.000009 3 C -0.035830 0.361585 -0.027372 -0.035436 -0.007369 0.003142 4 C 0.000278 0.005827 0.371965 -0.028050 0.001472 0.003799 5 H 0.000013 -0.000167 -0.051529 0.003777 0.000035 -0.000140 6 C 0.361438 -0.050021 -0.028050 0.371965 -0.041263 -0.029602 7 H 0.600692 -0.008026 0.003777 -0.051529 0.002543 -0.004162 8 H -0.008026 0.614979 -0.000093 0.006482 -0.000178 -0.000148 9 C 0.003777 -0.000093 5.031065 0.372943 -0.036899 -0.032908 10 C -0.051529 0.006482 0.372943 5.031065 0.359874 0.364904 11 H 0.002543 -0.000178 -0.036899 0.359874 0.606490 -0.037742 12 H -0.004162 -0.000148 -0.032908 0.364904 -0.037742 0.599606 13 H 0.000035 0.000007 0.359874 -0.036899 0.006698 -0.006978 14 H -0.000140 0.000009 0.364904 -0.032908 -0.006978 -0.000081 13 14 1 C -0.007369 0.003142 2 H -0.000178 -0.000148 3 C 0.003809 0.000777 4 C -0.041263 -0.029602 5 H 0.002543 -0.004162 6 C 0.001472 0.003799 7 H 0.000035 -0.000140 8 H 0.000007 0.000009 9 C 0.359874 0.364904 10 C -0.036899 -0.032908 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122730 3 C -0.115919 4 C -0.123125 5 H 0.126011 6 C -0.123125 7 H 0.126011 8 H 0.122730 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139524 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 4 C 0.002886 6 C 0.002886 9 C -0.009696 10 C -0.009696 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609368708D+02 E-N=-9.769113166941D+02 KE= 2.310703019738D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086372 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019738D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H8|JD2615|19-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Title Card Required||0,1|C,1.2521324406,-0.72 37391996,0.1186723943|H,2.2029106977,-1.2211118952,0.2971755064|C,1.25 19031542,0.7241373758,-0.1186645376|C,0.1057126478,-1.4234576137,0.092 7769185|H,0.1079180212,-2.5020094666,0.234973033|C,0.10526039,1.423490 7666,-0.0927804728|H,0.1071237333,2.5020432041,-0.2349769348|H,2.20252 47807,1.2218126587,-0.2971584558|C,-1.2033241993,-0.7363212434,-0.2252 999544|C,-1.2035607091,0.7359376196,0.2252836529|H,-1.3693724746,0.788 2324587,1.315151841|H,-2.045486988,1.2674107857,-0.2337644677|H,-1.369 1088712,-0.7886691,-1.3151697215|H,-2.0450856233,-1.2680623508,0.23374 01985||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.593e- 009|RMSF=7.547e-006|Dipole=-0.1485156,-0.0000237,-0.0000008|Quadrupole =1.152242,0.8934857,-2.0457277,0.000043,0.0000724,-0.3572938|PG=C01 [X (C6H8)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 17:37:17 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2521324406,-0.7237391996,0.1186723943 H,0,2.2029106977,-1.2211118952,0.2971755064 C,0,1.2519031542,0.7241373758,-0.1186645376 C,0,0.1057126478,-1.4234576137,0.0927769185 H,0,0.1079180212,-2.5020094666,0.234973033 C,0,0.10526039,1.4234907666,-0.0927804728 H,0,0.1071237333,2.5020432041,-0.2349769348 H,0,2.2025247807,1.2218126587,-0.2971584558 C,0,-1.2033241993,-0.7363212434,-0.2252999544 C,0,-1.2035607091,0.7359376196,0.2252836529 H,0,-1.3693724746,0.7882324587,1.315151841 H,0,-2.045486988,1.2674107857,-0.2337644677 H,0,-1.3691088712,-0.7886691,-1.3151697215 H,0,-2.0450856233,-1.2680623508,0.2337401985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5486 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(6,3,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(3,6,10) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(4,9,13) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(4,9,14) 110.8645 calculate D2E/DX2 analytically ! ! A16 A(10,9,13) 109.5317 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(13,9,14) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(6,10,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(6,10,11) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(6,10,12) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) -167.3557 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 11.4925 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 13.7962 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) -167.3557 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -0.917 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -176.8888 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 177.9059 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,9) 1.9342 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,7) 177.9059 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,10) 1.9342 calculate D2E/DX2 analytically ! ! D11 D(8,3,6,7) -0.917 calculate D2E/DX2 analytically ! ! D12 D(8,3,6,10) -176.8888 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,10) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(1,4,9,13) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(1,4,9,14) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,10) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,13) -85.2226 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,14) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,6,10,9) -30.0857 calculate D2E/DX2 analytically ! ! D20 D(3,6,10,11) 90.8343 calculate D2E/DX2 analytically ! ! D21 D(3,6,10,12) -153.2283 calculate D2E/DX2 analytically ! ! D22 D(7,6,10,9) 153.8573 calculate D2E/DX2 analytically ! ! D23 D(7,6,10,11) -85.2227 calculate D2E/DX2 analytically ! ! D24 D(7,6,10,12) 30.7148 calculate D2E/DX2 analytically ! ! D25 D(4,9,10,6) 42.217 calculate D2E/DX2 analytically ! ! D26 D(4,9,10,11) -78.0635 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,12) 165.8782 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,6) -78.0636 calculate D2E/DX2 analytically ! ! D29 D(13,9,10,11) 161.6559 calculate D2E/DX2 analytically ! ! D30 D(13,9,10,12) 45.5977 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,6) 165.8782 calculate D2E/DX2 analytically ! ! D32 D(14,9,10,11) 45.5977 calculate D2E/DX2 analytically ! ! D33 D(14,9,10,12) -70.4605 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 1.252132 -0.723739 0.118672 2 1 0 2.202911 -1.221112 0.297176 3 6 0 1.251903 0.724137 -0.118665 4 6 0 0.105713 -1.423458 0.092777 5 1 0 0.107918 -2.502009 0.234973 6 6 0 0.105260 1.423491 -0.092780 7 1 0 0.107124 2.502043 -0.234977 8 1 0 2.202525 1.221813 -0.297158 9 6 0 -1.203324 -0.736321 -0.225300 10 6 0 -1.203561 0.735938 0.225284 11 1 0 -1.369372 0.788232 1.315152 12 1 0 -2.045487 1.267411 -0.233764 13 1 0 -1.369109 -0.788669 -1.315170 14 1 0 -2.045086 -1.268062 0.233740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 C 1.343337 2.116828 2.443486 0.000000 5 H 2.117781 2.456331 3.441189 1.087887 0.000000 6 C 2.443486 3.397959 1.343337 2.852989 3.939160 7 H 3.441189 4.305507 2.117781 3.939160 5.026072 8 H 2.204843 2.514182 1.087760 3.397959 4.305507 9 C 2.479464 3.480006 2.858750 1.512252 2.246967 10 C 2.858750 3.929282 2.479464 2.528783 3.493476 11 H 3.254214 4.223144 2.988482 2.926030 3.764952 12 H 3.868227 4.952123 3.343827 3.460500 4.366394 13 H 2.988482 3.942840 3.254215 2.135502 2.742278 14 H 3.343826 4.248729 3.868227 2.161007 2.481542 6 7 8 9 10 6 C 0.000000 7 H 1.087887 0.000000 8 H 2.116828 2.456331 0.000000 9 C 2.528783 3.493476 3.929282 0.000000 10 C 1.512252 2.246967 3.480006 1.539666 0.000000 11 H 2.135502 2.742278 3.942840 2.173667 1.103649 12 H 2.161007 2.481542 4.248729 2.173534 1.096371 13 H 2.926030 3.764952 4.223145 1.103649 2.173667 14 H 3.460500 4.366394 4.952123 1.096371 2.173534 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 3.066792 2.419585 0.000000 14 H 2.419584 2.578213 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260195 -0.726166 -0.104181 2 1 0 -2.210894 -1.227158 -0.272704 3 6 0 -1.260197 0.726163 0.104181 4 6 0 -0.113663 -1.425044 -0.064320 5 1 0 -0.115696 -2.506222 -0.184940 6 6 0 -0.113666 1.425044 0.064320 7 1 0 -0.115702 2.506221 0.184940 8 1 0 -2.210897 1.227153 0.272704 9 6 0 1.195265 -0.731480 0.239954 10 6 0 1.195263 0.731483 -0.239954 11 1 0 1.361062 0.762019 -1.330651 12 1 0 2.037107 1.272156 0.208377 13 1 0 1.361064 -0.762016 1.330651 14 1 0 2.037110 -1.272151 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411554 2.6739989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381423337084 -1.372255303139 -0.196873890488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381423337084 -1.372255303139 -0.196873890488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381423337084 -1.372255303139 -0.196873890488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381423337084 -1.372255303139 -0.196873890488 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.177984699124 -2.318993259524 -0.515335697646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.177984699124 -2.318993259524 -0.515335697646 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.381426789480 1.372249470218 0.196873739090 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.381426789480 1.372249470218 0.196873739090 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.381426789480 1.372249470218 0.196873739090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.381426789480 1.372249470218 0.196873739090 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.214791561480 -2.692942582797 -0.121547918450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -0.214791561480 -2.692942582797 -0.121547918450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -0.214791561480 -2.692942582797 -0.121547918450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.214791561480 -2.692942582797 -0.121547918450 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.218633457061 -4.736072644789 -0.349485187454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.218633457061 -4.736072644789 -0.349485187454 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -0.214798271739 2.692942115351 0.121548066766 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -0.214798271739 2.692942115351 0.121548066766 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -0.214798271739 2.692942115351 0.121548066766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -0.214798271739 2.692942115351 0.121548066766 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.218645136498 4.736072062593 0.349486032386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.218645136498 4.736072062593 0.349486032386 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.177990522176 2.318982819735 0.515335807381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.177990522176 2.318982819735 0.515335807381 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.258724171600 -1.382296699390 0.453447414444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 2.258724171600 -1.382296699390 0.453447414444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 2.258724171600 -1.382296699390 0.453447414444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.258724171600 -1.382296699390 0.453447414444 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.258720630893 1.382302251555 -0.453447451295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.258720630893 1.382302251555 -0.453447451295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.258720630893 1.382302251555 -0.453447451295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.258720630893 1.382302251555 -0.453447451295 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572033544310 1.440007648824 -2.514565684158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.572033544310 1.440007648824 -2.514565684158 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849573818425 2.404026912933 0.393775968494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.849573818425 2.404026912933 0.393775968494 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572037719603 -1.440001761706 2.514565565045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572037719603 -1.440001761706 2.514565565045 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849579676254 -2.404017288853 -0.393776564454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849579676254 -2.404017288853 -0.393776564454 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609368708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\Diene_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 18 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.43D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11377 -0.10147 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 17 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 18 3 C 1S 0.00112 0.00184 0.11371 0.10154 0.69262 19 2S -0.00011 0.00020 0.00516 0.00470 0.03442 20 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 21 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 22 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 24 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 25 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 26 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 27 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 29 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 32 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 33 4 C 1S 0.02271 -0.02480 0.69255 -0.69392 -0.11409 34 2S 0.00084 -0.00113 0.03445 -0.03452 -0.00615 35 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 36 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 37 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 38 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 39 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 40 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 41 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 42 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 43 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 44 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 45 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 46 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 47 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 48 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 49 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 50 6 C 1S 0.02271 0.02480 0.69209 0.69437 -0.11409 51 2S 0.00084 0.00113 0.03443 0.03455 -0.00615 52 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 53 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 54 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 55 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 56 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 57 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 58 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 59 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 60 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 61 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 62 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 63 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 64 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 65 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 66 2S 0.00037 0.00020 0.00095 0.00109 0.00008 67 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 68 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 69 9 C 1S 0.70174 -0.70184 -0.02281 0.02493 0.00257 70 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 71 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 75 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 76 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 80 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 81 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 82 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 85 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 86 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 87 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 90 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 91 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 92 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 96 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 97 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 98 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 2 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 6 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 17 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 18 3 C 1S 0.69476 -0.09472 0.10589 0.07315 -0.07804 19 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 20 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 21 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 22 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 23 3S -0.01718 0.11809 -0.15158 -0.09249 0.11541 24 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 25 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 26 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 27 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 28 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 29 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 30 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 31 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 32 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 33 4 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 34 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 35 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 36 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 37 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 38 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 39 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 40 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 41 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 42 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 43 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 44 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 45 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 46 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 47 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 48 5 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 49 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 50 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 51 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 52 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 53 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 54 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 55 3S 0.00799 0.11312 -0.02380 -0.19779 0.04087 56 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 57 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 58 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 59 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 60 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 61 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 62 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 63 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 64 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 65 7 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 66 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 67 8 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 68 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 69 9 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 70 2S -0.00027 0.16567 0.21507 0.12107 0.20646 71 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 72 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 73 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 74 3S 0.00313 0.13095 0.18364 0.10490 0.20506 75 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 76 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 77 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 78 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 79 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 80 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 81 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 82 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 83 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 84 10 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 85 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 86 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 87 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 88 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 89 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 90 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 91 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 92 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 93 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 94 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 95 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 96 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 97 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 98 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 99 11 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 102 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 0.03500 105 14 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 106 2S -0.00016 0.00579 0.01531 0.00892 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 2 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 3 2PX 0.13459 0.19485 -0.08085 0.10985 -0.15816 4 2PY -0.14376 0.10994 -0.06823 0.02102 0.22252 5 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 7 3PX 0.05081 0.06871 -0.05138 0.02026 -0.06039 8 3PY -0.03556 0.03500 -0.02467 0.00015 0.08068 9 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 11 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 12 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 13 4XY -0.00691 0.00126 0.00955 -0.01039 0.00194 14 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 15 4YZ -0.00282 -0.00094 0.00018 0.00044 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-0.35854 11 4YY -0.17996 -0.18100 -0.26213 0.51648 0.48602 12 4ZZ -0.31662 0.24978 -0.17406 0.05167 -0.32931 13 4XY -0.20399 0.44653 -0.15822 0.51973 -0.64362 14 4XZ 0.11672 -0.06723 0.11406 0.02467 -0.09505 15 4YZ -0.03522 0.15388 -0.02042 0.11120 0.10127 16 2 H 1S -0.07208 -0.08629 -0.15646 -0.02818 0.29325 17 2S 0.27401 -0.03584 0.10992 0.01451 0.08908 18 3 C 1S 0.04302 0.02456 -0.02477 0.00566 0.06885 19 2S 0.17457 -0.14720 0.12654 0.13323 -0.12439 20 2PX -0.12399 -0.37527 0.23975 0.30254 -0.09641 21 2PY -0.13870 -0.31755 0.01363 0.35998 0.04083 22 2PZ 0.01317 -0.00275 -0.03286 0.01329 0.02556 23 3S -2.09033 -0.94232 1.05510 -0.01378 -2.08179 24 3PX -1.34354 -0.45166 0.44032 0.82546 -0.83756 25 3PY 0.04520 -0.18408 0.47834 1.51782 0.76031 26 3PZ 0.14127 0.05021 -0.03187 0.18300 0.17172 27 4XX -0.43870 -0.12544 0.52426 0.62322 0.35854 28 4YY 0.17996 -0.18101 -0.26213 -0.51648 -0.48602 29 4ZZ 0.31662 0.24978 -0.17406 -0.05167 0.32931 30 4XY -0.20400 -0.44653 0.15823 0.51974 -0.64362 31 4XZ 0.11672 0.06723 -0.11406 0.02468 -0.09505 32 4YZ 0.03522 0.15388 -0.02042 -0.11120 -0.10127 33 4 C 1S 0.05540 -0.04868 -0.01040 -0.00075 0.04235 34 2S 0.03658 0.17422 -0.02885 0.20469 -0.07118 35 2PX 0.14508 -0.26494 0.33604 -0.40732 0.19730 36 2PY -0.19885 0.19958 -0.07904 0.19572 -0.08635 37 2PZ -0.01228 0.01304 0.02647 -0.02101 0.00513 38 3S -2.47000 1.09084 -0.24735 0.62009 -1.60217 39 3PX 0.07867 -0.46491 1.06728 -1.32641 -0.20357 40 3PY -0.93128 0.43687 -0.04527 -0.01371 -0.79285 41 3PZ -0.17283 0.04091 0.09425 -0.26720 -0.12217 42 4XX -0.20733 0.69292 0.20752 0.12670 -0.60749 43 4YY -0.20387 -0.40999 -0.35478 0.05607 0.49057 44 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 45 4XY 0.02914 -0.36438 0.71637 -0.67277 -0.03182 46 4XZ -0.01007 -0.02198 0.13996 -0.04594 -0.16765 47 4YZ -0.12062 -0.02324 -0.00454 -0.10218 0.02277 48 5 H 1S 0.14757 0.19990 0.17535 -0.03479 -0.22476 49 2S -0.24601 -0.02001 -0.08335 -0.02742 -0.03529 50 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 -0.04235 51 2S -0.03658 0.17422 -0.02885 -0.20469 0.07118 52 2PX -0.14508 -0.26493 0.33604 0.40732 -0.19730 53 2PY -0.19885 -0.19958 0.07904 0.19572 -0.08635 54 2PZ -0.01228 -0.01304 -0.02647 -0.02101 0.00513 55 3S 2.47000 1.09083 -0.24735 -0.62009 1.60217 56 3PX -0.07867 -0.46491 1.06728 1.32641 0.20357 57 3PY -0.93128 -0.43687 0.04527 -0.01371 -0.79285 58 3PZ -0.17283 -0.04091 -0.09425 -0.26720 -0.12217 59 4XX 0.20734 0.69292 0.20753 -0.12670 0.60749 60 4YY 0.20387 -0.40999 -0.35479 -0.05608 -0.49057 61 4ZZ -0.36963 -0.37156 0.02402 0.08759 -0.19476 62 4XY 0.02914 0.36438 -0.71636 -0.67277 -0.03182 63 4XZ -0.01007 0.02198 -0.13996 -0.04594 -0.16765 64 4YZ 0.12062 -0.02325 -0.00454 0.10218 -0.02277 65 7 H 1S -0.14757 0.19990 0.17535 0.03479 0.22476 66 2S 0.24601 -0.02001 -0.08335 0.02742 0.03529 67 8 H 1S 0.07208 -0.08629 -0.15646 0.02818 -0.29325 68 2S -0.27401 -0.03584 0.10992 -0.01451 -0.08908 69 9 C 1S 0.02142 0.01296 0.04021 -0.00247 -0.04093 70 2S -0.13741 -0.05118 -0.06130 0.00528 -0.03379 71 2PX -0.10114 0.07693 0.18149 -0.12325 -0.11875 72 2PY -0.24723 0.08380 0.09268 -0.14703 -0.06040 73 2PZ 0.05278 0.02015 0.04129 0.00252 -0.03274 74 3S 0.26340 -0.13124 -0.78769 0.30383 1.33060 75 3PX -0.54945 0.08245 0.40511 -0.48231 -0.35062 76 3PY -0.71772 -0.08264 0.28725 -0.69067 -0.00569 77 3PZ 0.03618 -0.11133 0.15987 0.06733 -0.17216 78 4XX 0.56401 0.12125 -0.18337 0.33502 -0.04200 79 4YY -0.60425 -0.17987 0.07472 -0.32339 0.06792 80 4ZZ 0.13352 0.13025 0.18106 -0.00177 -0.12511 81 4XY 0.09433 -0.18077 -0.34377 0.14869 0.35469 82 4XZ 0.10000 -0.11252 -0.20293 0.08920 0.04021 83 4YZ 0.35711 -0.17955 -0.05322 0.18034 0.00546 84 10 C 1S -0.02142 0.01296 0.04021 0.00247 0.04093 85 2S 0.13741 -0.05118 -0.06130 -0.00528 0.03379 86 2PX 0.10114 0.07693 0.18149 0.12325 0.11875 87 2PY -0.24723 -0.08380 -0.09268 -0.14703 -0.06040 88 2PZ 0.05278 -0.02015 -0.04129 0.00252 -0.03274 89 3S -0.26340 -0.13124 -0.78769 -0.30383 -1.33060 90 3PX 0.54945 0.08245 0.40511 0.48231 0.35062 91 3PY -0.71772 0.08264 -0.28725 -0.69067 -0.00569 92 3PZ 0.03618 0.11133 -0.15988 0.06733 -0.17216 93 4XX -0.56401 0.12125 -0.18337 -0.33502 0.04200 94 4YY 0.60425 -0.17987 0.07472 0.32339 -0.06792 95 4ZZ -0.13352 0.13025 0.18106 0.00177 0.12511 96 4XY 0.09433 0.18077 0.34377 0.14869 0.35469 97 4XZ 0.10000 0.11252 0.20293 0.08920 0.04021 98 4YZ -0.35711 -0.17955 -0.05322 -0.18034 -0.00546 99 11 H 1S 0.06626 -0.01483 -0.01268 0.03113 0.01736 100 2S -0.02651 0.05399 -0.02063 0.00312 0.02254 101 12 H 1S 0.10333 -0.08783 -0.07748 0.01833 -0.04307 102 2S 0.03958 0.02027 -0.02455 -0.00970 0.14329 103 13 H 1S -0.06626 -0.01483 -0.01268 -0.03113 -0.01736 104 2S 0.02651 0.05399 -0.02063 -0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 -0.07748 -0.01833 0.04307 106 2S -0.03958 0.02027 -0.02455 0.00970 -0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 3 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 4 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 5 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 6 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70169 7 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 8 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 9 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 10 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 11 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 12 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 13 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 14 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 16 2 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 17 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 18 3 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 19 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 20 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 21 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 22 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 23 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 24 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 25 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 26 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 27 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 28 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 29 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 30 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 31 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 32 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 33 4 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 34 2S 1.08276 1.85280 0.85751 1.52954 0.18194 35 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 36 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 37 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 38 3S 0.22230 0.87026 0.68219 1.81963 0.47888 39 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 40 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 41 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 42 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 43 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 44 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 45 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 46 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 47 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 48 5 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 49 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 50 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 51 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 52 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 53 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 54 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 55 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 56 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 57 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 58 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 59 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 60 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 61 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 62 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 63 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 64 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 65 7 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 66 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 67 8 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 68 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 69 9 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 70 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 71 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 72 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 73 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 74 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 75 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 76 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 77 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 78 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 79 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 80 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 81 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 82 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 83 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 84 10 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 85 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 86 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 87 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 88 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 89 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 90 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 91 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 92 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 93 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 94 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 95 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 96 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 97 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 98 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 99 11 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 100 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 101 12 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 102 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 103 13 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.20181 2 2S 1.09517 3 2PX -0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S 2.08013 7 3PX 0.55752 8 3PY 0.36124 9 3PZ 0.08319 10 4XX -0.86512 11 4YY -1.01231 12 4ZZ -0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ -0.04613 16 2 H 1S 0.06611 17 2S -0.04924 18 3 C 1S 0.20181 19 2S -1.09517 20 2PX 0.15666 21 2PY -0.02337 22 2PZ -0.01228 23 3S -2.08013 24 3PX -0.55752 25 3PY 0.36124 26 3PZ 0.08319 27 4XX 0.86512 28 4YY 1.01231 29 4ZZ 0.71546 30 4XY 0.14876 31 4XZ 0.00524 32 4YZ 0.04613 33 4 C 1S 0.16089 34 2S -0.92108 35 2PX -0.09238 36 2PY 0.11559 37 2PZ 0.00896 38 3S -1.89205 39 3PX -0.06217 40 3PY -0.49221 41 3PZ -0.07187 42 4XX 0.91519 43 4YY 0.65584 44 4ZZ 0.57211 45 4XY -0.01871 46 4XZ 0.06603 47 4YZ -0.00214 48 5 H 1S -0.03558 49 2S 0.08995 50 6 C 1S 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0.00951 46 4XZ 0.00646 47 4YZ 0.00195 48 5 H 1S 0.53225 49 2S 0.34174 50 6 C 1S 1.99186 51 2S 0.70786 52 2PX 0.74277 53 2PY 0.73833 54 2PZ 0.56638 55 3S 0.53291 56 3PX 0.18346 57 3PY 0.23508 58 3PZ 0.41582 59 4XX 0.00014 60 4YY 0.01411 61 4ZZ -0.02353 62 4XY 0.00951 63 4XZ 0.00646 64 4YZ 0.00195 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53343 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 0.665112 -0.035830 -0.032211 2 H 0.361585 0.614979 -0.047882 -0.050021 -0.008026 0.005827 3 C 0.435981 -0.047882 4.826546 -0.032211 0.005068 0.665112 4 C 0.665112 -0.050021 -0.032211 4.934231 0.361438 -0.039849 5 H -0.035830 -0.008026 0.005068 0.361438 0.600692 0.000278 6 C -0.032211 0.005827 0.665112 -0.039849 0.000278 4.934231 7 H 0.005068 -0.000167 -0.035830 0.000278 0.000013 0.361438 8 H -0.047882 -0.005102 0.361585 0.005827 -0.000167 -0.050021 9 C -0.035436 0.006482 -0.027372 0.371965 -0.051529 -0.028050 10 C -0.027372 -0.000093 -0.035436 -0.028050 0.003777 0.371965 11 H 0.003809 0.000007 -0.007369 0.001472 0.000035 -0.041263 12 H 0.000777 0.000009 0.003142 0.003799 -0.000140 -0.029602 13 H -0.007369 -0.000178 0.003809 -0.041263 0.002543 0.001472 14 H 0.003142 -0.000148 0.000777 -0.029602 -0.004162 0.003799 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.035436 -0.027372 0.003809 0.000777 2 H -0.000167 -0.005102 0.006482 -0.000093 0.000007 0.000009 3 C -0.035830 0.361585 -0.027372 -0.035436 -0.007369 0.003142 4 C 0.000278 0.005827 0.371965 -0.028050 0.001472 0.003799 5 H 0.000013 -0.000167 -0.051529 0.003777 0.000035 -0.000140 6 C 0.361438 -0.050021 -0.028050 0.371965 -0.041263 -0.029602 7 H 0.600692 -0.008026 0.003777 -0.051529 0.002543 -0.004162 8 H -0.008026 0.614979 -0.000093 0.006482 -0.000178 -0.000148 9 C 0.003777 -0.000093 5.031065 0.372943 -0.036899 -0.032908 10 C -0.051529 0.006482 0.372943 5.031065 0.359874 0.364904 11 H 0.002543 -0.000178 -0.036899 0.359874 0.606490 -0.037742 12 H -0.004162 -0.000148 -0.032908 0.364904 -0.037742 0.599606 13 H 0.000035 0.000007 0.359874 -0.036899 0.006698 -0.006978 14 H -0.000140 0.000009 0.364904 -0.032908 -0.006978 -0.000081 13 14 1 C -0.007369 0.003142 2 H -0.000178 -0.000148 3 C 0.003809 0.000777 4 C -0.041263 -0.029602 5 H 0.002543 -0.004162 6 C 0.001472 0.003799 7 H 0.000035 -0.000140 8 H 0.000007 0.000009 9 C 0.359874 0.364904 10 C -0.036899 -0.032908 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.115919 4 C -0.123125 5 H 0.126011 6 C -0.123125 7 H 0.126011 8 H 0.122729 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139524 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 4 C 0.002886 6 C 0.002886 9 C -0.009697 10 C -0.009697 APT charges: 1 1 C 0.000927 2 H 0.001357 3 C 0.000927 4 C -0.029413 5 H -0.002467 6 C -0.029413 7 H -0.002467 8 H 0.001357 9 C 0.103924 10 C 0.103924 11 H -0.043327 12 H -0.031001 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 3 C 0.002284 4 C -0.031880 6 C -0.031880 9 C 0.029596 10 C 0.029596 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609368708D+02 E-N=-9.769113152989D+02 KE= 2.310703015909D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015909D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5879 -7.8220 -4.9412 -0.0008 -0.0006 -0.0005 Low frequencies --- 189.1880 300.9960 480.9316 Diagonal vibrational polarizability: 0.9949479 1.1421437 3.9889882 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 -- 189.1880 300.9955 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 2 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 3 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 4 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 5 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 8 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 9 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 10 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 11 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 12 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 13 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3752 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 2 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 3 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 4 6 0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 5 1 0.01 -0.02 0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 6 6 0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 7 1 0.01 0.02 -0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 8 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 9 6 -0.01 0.02 -0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 10 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 11 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 0.19 -0.02 0.03 12 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 -0.13 -0.01 0.16 13 1 -0.31 0.07 0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 14 1 0.13 0.05 0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 2 1 0.13 0.06 -0.23 0.02 0.03 -0.26 0.14 -0.04 -0.05 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 4 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 5 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 6 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 7 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 8 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 11 1 0.22 0.42 -0.03 0.10 0.00 -0.01 0.05 -0.04 0.10 12 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 13 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 14 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2282 971.2255 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 2 1 -0.18 0.24 0.08 0.04 0.38 0.05 0.07 0.12 -0.51 3 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 4 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 5 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 6 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 7 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 8 1 0.18 0.24 0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 9 6 0.15 0.05 0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 10 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 11 1 -0.13 0.16 0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 12 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 13 1 0.13 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 14 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 2 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 3 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 4 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 5 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 6 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 9 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 11 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 12 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 13 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 14 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 2 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 3 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 6 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 8 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 9 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 10 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 11 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 12 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 13 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 2 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 3 6 -0.02 -0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 4 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 6 6 0.04 0.03 0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.53 0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 0.16 0.30 0.03 9 6 0.00 0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 10 6 0.00 0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 11 1 0.05 -0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 12 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 13 1 -0.05 -0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 14 1 0.05 0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5325 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 2 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 3 6 0.02 0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 4 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 5 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 6 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 7 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 8 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 9 6 0.05 0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 10 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 11 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 12 1 -0.12 0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 13 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4703 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 11 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 12 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 13 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2953 2979.8668 2991.0240 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 10 6 0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 11 1 0.07 0.01 0.01 -0.10 -0.02 0.69 0.09 0.01 -0.68 12 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.68 14 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 31 32 33 A A A Frequencies -- 3075.6360 3075.9602 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 10 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 11 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 12 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 3 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 6 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03717 358.00151 674.92220 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125767 Total V=0 0.994790D+13 12.997731 29.928382 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105820D+01 0.024569 0.056573 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211987 Vib (V=0) 1 0.167038D+01 0.222816 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007823 -0.000016617 0.000001024 2 1 0.000001285 0.000001989 -0.000001828 3 6 -0.000007834 0.000016611 -0.000001031 4 6 0.000016725 -0.000000047 -0.000000834 5 1 0.000001313 0.000000254 -0.000003140 6 6 0.000016725 0.000000032 0.000000825 7 1 0.000001312 -0.000000245 0.000003147 8 1 0.000001288 -0.000001984 0.000001831 9 6 -0.000018408 0.000010487 -0.000007215 10 6 -0.000018409 -0.000010489 0.000007221 11 1 0.000001356 0.000002019 -0.000004222 12 1 0.000005556 -0.000000652 0.000001002 13 1 0.000001360 -0.000002009 0.000004223 14 1 0.000005553 0.000000652 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018409 RMS 0.000007548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012437 RMS 0.000003236 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018659 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A16 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D2 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D3 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D4 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D5 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D6 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D7 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D8 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D9 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D10 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D11 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D12 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D22 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D23 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D24 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D25 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D29 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D30 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D31 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D32 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D33 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.664135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3433 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0879 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0879 -DE/DX = 0.0 ! ! R9 R(6,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,6) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(6,3,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8079 -DE/DX = 0.0 ! ! A8 A(1,4,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(5,4,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,6,7) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,6,10) 120.4049 -DE/DX = 0.0 ! ! A12 A(7,6,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,9,13) 108.4323 -DE/DX = 0.0 ! ! A15 A(4,9,14) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,13) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,14) 109.9451 -DE/DX = 0.0 ! ! A18 A(13,9,14) 105.9696 -DE/DX = 0.0 ! ! A19 A(6,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(6,10,11) 108.4323 -DE/DX = 0.0 ! ! A21 A(6,10,12) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,11) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -167.3557 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 11.4925 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 13.7962 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -167.3557 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.917 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) 1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,6,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 1.9342 -DE/DX = 0.0 ! ! D11 D(8,3,6,7) -0.917 -DE/DX = 0.0 ! ! D12 D(8,3,6,10) -176.8888 -DE/DX = 0.0 ! ! D13 D(1,4,9,10) -30.0857 -DE/DX = 0.0 ! ! D14 D(1,4,9,13) 90.8343 -DE/DX = 0.0 ! ! D15 D(1,4,9,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(5,4,9,10) 153.8574 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(5,4,9,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,6,10,9) -30.0857 -DE/DX = 0.0 ! ! D20 D(3,6,10,11) 90.8343 -DE/DX = 0.0 ! ! D21 D(3,6,10,12) -153.2283 -DE/DX = 0.0 ! ! D22 D(7,6,10,9) 153.8573 -DE/DX = 0.0 ! ! D23 D(7,6,10,11) -85.2227 -DE/DX = 0.0 ! ! D24 D(7,6,10,12) 30.7148 -DE/DX = 0.0 ! ! D25 D(4,9,10,6) 42.217 -DE/DX = 0.0 ! ! D26 D(4,9,10,11) -78.0635 -DE/DX = 0.0 ! ! D27 D(4,9,10,12) 165.8782 -DE/DX = 0.0 ! ! D28 D(13,9,10,6) -78.0636 -DE/DX = 0.0 ! ! D29 D(13,9,10,11) 161.6559 -DE/DX = 0.0 ! ! D30 D(13,9,10,12) 45.5977 -DE/DX = 0.0 ! ! D31 D(14,9,10,6) 165.8782 -DE/DX = 0.0 ! ! D32 D(14,9,10,11) 45.5977 -DE/DX = 0.0 ! ! D33 D(14,9,10,12) -70.4605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H8|JD2615|19-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2521324406,-0.7237391996,0.11867 23943|H,2.2029106977,-1.2211118952,0.2971755064|C,1.2519031542,0.72413 73758,-0.1186645376|C,0.1057126478,-1.4234576137,0.0927769185|H,0.1079 180212,-2.5020094666,0.234973033|C,0.10526039,1.4234907666,-0.09278047 28|H,0.1071237333,2.5020432041,-0.2349769348|H,2.2025247807,1.22181265 87,-0.2971584558|C,-1.2033241993,-0.7363212434,-0.2252999544|C,-1.2035 607091,0.7359376196,0.2252836529|H,-1.3693724746,0.7882324587,1.315151 841|H,-2.045486988,1.2674107857,-0.2337644677|H,-1.3691088712,-0.78866 91,-1.3151697215|H,-2.0450856233,-1.2680623508,0.2337401985||Version=E 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 17:44:50 2018.