Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2020. 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 17-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.21744 4.67267 0.03689 H -2.68428 3.74497 0.03689 H -4.28744 4.67267 0.03689 C -0.94162 4.30452 0.59126 H -1.65943 3.67122 0.11317 H 0.00141 3.90377 0.89948 C -1.22276 5.61244 0.80776 C -2.54217 5.84765 0.03689 H -0.66062 6.31997 1.38072 H -2.86177 6.76492 -0.41187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.3552 estimate D2E/DX2 ! ! R7 R(7,8) 1.5461 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,7) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,7) 119.8865 estimate D2E/DX2 ! ! A7 A(4,7,8) 104.1356 estimate D2E/DX2 ! ! A8 A(4,7,9) 127.9322 estimate D2E/DX2 ! ! A9 A(8,7,9) 127.9322 estimate D2E/DX2 ! ! A10 A(1,8,7) 107.057 estimate D2E/DX2 ! ! A11 A(1,8,10) 126.4715 estimate D2E/DX2 ! ! A12 A(7,8,10) 126.4715 estimate D2E/DX2 ! ! D1 D(2,1,8,7) -31.4353 estimate D2E/DX2 ! ! D2 D(2,1,8,10) 148.5647 estimate D2E/DX2 ! ! D3 D(3,1,8,7) 148.5647 estimate D2E/DX2 ! ! D4 D(3,1,8,10) -31.4353 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -8.7271 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 171.2729 estimate D2E/DX2 ! ! D7 D(6,4,7,8) 171.2729 estimate D2E/DX2 ! ! D8 D(6,4,7,9) -8.7271 estimate D2E/DX2 ! ! D9 D(4,7,8,1) 29.7315 estimate D2E/DX2 ! ! D10 D(4,7,8,10) -150.2685 estimate D2E/DX2 ! ! D11 D(9,7,8,1) -150.2685 estimate D2E/DX2 ! ! D12 D(9,7,8,10) 29.7315 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.217445 4.672674 0.036886 2 1 0 -2.684281 3.744969 0.036886 3 1 0 -4.287445 4.672674 0.036886 4 6 0 -0.941616 4.304517 0.591264 5 1 0 -1.659428 3.671215 0.113170 6 1 0 0.001415 3.903775 0.899482 7 6 0 -1.222765 5.612436 0.807759 8 6 0 -2.542170 5.847651 0.036886 9 1 0 -0.660617 6.319972 1.380719 10 1 0 -2.861769 6.764919 -0.411865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.371133 1.912410 3.411370 0.000000 5 H 1.853687 1.030331 2.813398 1.070000 0.000000 6 H 3.419991 2.825288 4.441801 1.070000 1.852234 7 C 2.335840 2.493533 3.296917 1.355200 2.107479 8 C 1.355200 2.107479 2.103938 2.291369 2.349878 9 H 3.325183 3.540020 4.203969 2.182718 3.101647 10 H 2.169186 3.058263 2.571267 3.278236 3.360400 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 C 3.315502 1.546093 0.000000 9 H 2.551056 1.070000 2.359919 0.000000 10 H 4.254832 2.345641 1.070000 2.873396 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198571 -0.559052 0.108178 2 1 0 -0.564573 -1.410633 -0.025074 3 1 0 -2.201724 -0.690483 0.456475 4 6 0 1.163741 -0.594773 -0.093004 5 1 0 0.431058 -1.350959 -0.283418 6 1 0 2.203337 -0.848028 -0.091439 7 6 0 0.779543 0.682625 0.146187 8 6 0 -0.735383 0.685401 -0.162670 9 1 0 1.385573 1.501402 0.473651 10 1 0 -1.309654 1.513499 -0.522344 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6001243 8.0421611 5.6123519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.264971680312 -1.056456114655 0.204427555379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.066887949399 -2.665710169720 -0.047383658454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.160655667230 -1.304823928347 0.862612792223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.199152493510 -1.123958644063 -0.175752499794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.814580920659 -2.552943035168 -0.535582118421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.163703908870 -1.602541012546 -0.172794578556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.473123661119 1.289974433030 0.276253337843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.389672352714 1.295220431836 -0.307401036316 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.618353485786 2.837238153284 0.895071393374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.474887428304 2.860099355610 -0.987087972837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.7126953847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137415450217 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08765 -0.89835 -0.81930 -0.67003 -0.63847 Alpha occ. eigenvalues -- -0.56634 -0.50331 -0.46171 -0.43019 -0.40662 Alpha occ. eigenvalues -- -0.33614 Alpha virt. eigenvalues -- 0.01395 0.05381 0.14248 0.18053 0.20697 Alpha virt. eigenvalues -- 0.20965 0.22541 0.22627 0.23584 0.23721 Alpha virt. eigenvalues -- 0.27271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08765 -0.89835 -0.81930 -0.67003 -0.63847 1 1 C 1S 0.41908 0.45527 -0.22564 0.30258 0.14299 2 1PX 0.12768 -0.05416 -0.00523 -0.13891 -0.39089 3 1PY 0.07461 0.12729 0.26450 -0.21886 0.14453 4 1PZ -0.03222 -0.01791 -0.01401 0.10799 0.06397 5 2 H 1S 0.25934 0.11582 -0.29506 0.14161 -0.19157 6 3 H 1S 0.13085 0.22837 -0.12349 0.27095 0.30431 7 4 C 1S 0.41859 -0.44613 -0.25201 -0.26652 0.19243 8 1PX -0.12578 -0.06562 0.00974 -0.05831 0.43546 9 1PY 0.08086 -0.13901 0.25438 0.23933 0.05062 10 1PZ 0.01305 -0.02994 0.03700 0.07842 0.03717 11 5 H 1S 0.26665 -0.09285 -0.29805 -0.16676 -0.17036 12 6 H 1S 0.12993 -0.22491 -0.14543 -0.20551 0.35692 13 7 C 1S 0.41016 -0.36907 0.39346 0.30825 -0.03980 14 1PX -0.07703 -0.19474 -0.10611 0.17856 0.32561 15 1PY -0.14952 0.11965 0.18809 0.18546 0.01187 16 1PZ -0.03912 0.00848 0.00389 0.12119 0.05016 17 8 C 1S 0.41938 0.33897 0.41337 -0.30388 0.01603 18 1PX 0.06865 -0.21410 0.09688 0.11665 -0.35975 19 1PY -0.15068 -0.11568 0.18662 -0.17662 0.06457 20 1PZ 0.03762 0.01302 -0.00224 0.12473 -0.02436 21 9 H 1S 0.11693 -0.18227 0.23829 0.32878 0.11108 22 10 H 1S 0.12215 0.17002 0.25218 -0.30237 0.16856 6 7 8 9 10 O O O O O Eigenvalues -- -0.56634 -0.50331 -0.46171 -0.43019 -0.40662 1 1 C 1S -0.03509 -0.03778 0.02574 0.12901 0.04778 2 1PX -0.01971 -0.34422 0.25680 0.14893 0.31238 3 1PY -0.37354 -0.30771 -0.02079 -0.28559 -0.23104 4 1PZ 0.00724 0.08866 -0.36184 -0.22351 0.21272 5 2 H 1S 0.25351 0.01405 0.16296 0.18194 0.22274 6 3 H 1S 0.03399 0.27271 -0.25862 -0.05517 -0.13842 7 4 C 1S -0.03727 0.05148 -0.05862 -0.11223 -0.06636 8 1PX 0.01673 -0.27154 -0.13159 0.46715 0.20918 9 1PY -0.36055 0.31674 0.24171 0.20656 0.14134 10 1PZ -0.07981 -0.02291 0.00519 -0.20886 0.49826 11 5 H 1S 0.23894 -0.02214 -0.00319 -0.28713 -0.19787 12 6 H 1S 0.05551 -0.22819 -0.18722 0.26005 0.10169 13 7 C 1S 0.03437 0.04029 -0.03855 -0.00541 -0.04560 14 1PX 0.02714 -0.04653 0.48689 -0.12867 -0.05298 15 1PY 0.45830 -0.36042 -0.08180 0.05495 -0.22916 16 1PZ 0.06986 -0.20675 -0.01396 -0.36930 0.40678 17 8 C 1S 0.03070 -0.04300 -0.04459 0.06175 0.04447 18 1PX -0.00425 0.02164 -0.41646 0.28395 -0.06245 19 1PY 0.43889 0.37909 -0.09282 -0.04333 0.21074 20 1PZ -0.12391 -0.17375 -0.33736 -0.25561 0.23893 21 9 H 1S 0.29306 -0.25512 0.13814 -0.12890 -0.11649 22 10 H 1S 0.28896 0.23545 0.17875 -0.04550 0.15176 11 12 13 14 15 O V V V V Eigenvalues -- -0.33614 0.01395 0.05381 0.14248 0.18053 1 1 C 1S 0.02682 0.00942 -0.00484 0.01352 -0.14799 2 1PX 0.27738 0.15252 0.10719 0.03767 -0.13624 3 1PY 0.04415 0.09708 -0.00805 0.08075 0.43019 4 1PZ 0.52219 0.54002 0.35463 -0.10396 0.04545 5 2 H 1S 0.08367 -0.04581 -0.05937 -0.02058 0.41855 6 3 H 1S -0.09486 0.04922 0.04901 0.13605 0.03358 7 4 C 1S -0.00855 -0.01223 -0.00751 -0.03947 -0.15197 8 1PX 0.01858 -0.03627 0.02477 0.08208 0.19717 9 1PY 0.16679 -0.14095 0.06216 -0.08538 0.37392 10 1PZ -0.46531 0.46648 -0.48701 -0.03464 0.05761 11 5 H 1S 0.00396 0.00192 -0.03217 0.05708 0.41662 12 6 H 1S -0.03580 -0.01085 0.02076 -0.14471 0.01914 13 7 C 1S -0.05001 -0.03796 -0.02126 -0.27333 0.02970 14 1PX 0.20253 0.14186 -0.08271 0.57859 -0.00714 15 1PY 0.04814 0.08599 -0.14841 -0.18878 0.20419 16 1PZ -0.33727 -0.36819 0.57312 0.09450 0.10156 17 8 C 1S -0.00950 0.01873 0.00369 0.28947 -0.01918 18 1PX -0.18089 0.11690 0.09066 0.57953 -0.00539 19 1PY 0.12067 -0.13394 -0.14104 0.17116 0.20394 20 1PZ 0.41816 -0.48371 -0.46975 0.10936 -0.13652 21 9 H 1S 0.01003 0.03718 0.05089 0.04864 -0.23843 22 10 H 1S 0.06124 0.01376 0.06626 -0.06199 -0.21598 16 17 18 19 20 V V V V V Eigenvalues -- 0.20697 0.20965 0.22541 0.22627 0.23584 1 1 C 1S 0.28325 0.15903 0.22791 -0.15525 -0.37138 2 1PX 0.34840 0.13940 0.02057 0.01660 0.43527 3 1PY 0.25293 0.23731 0.19604 0.24014 -0.11114 4 1PZ -0.14424 -0.07529 0.00202 -0.05781 -0.11601 5 2 H 1S -0.19096 -0.03218 0.08495 0.22719 -0.06339 6 3 H 1S 0.19052 0.05605 -0.13197 0.16968 0.64544 7 4 C 1S 0.24327 -0.17756 -0.02152 -0.27790 -0.14658 8 1PX -0.28978 0.17992 0.02939 -0.02054 -0.05278 9 1PY 0.24131 -0.33410 -0.30338 0.01580 -0.07790 10 1PZ 0.03255 -0.06321 -0.07308 0.00891 -0.01814 11 5 H 1S -0.16279 0.02424 -0.22007 0.08093 0.01275 12 6 H 1S 0.15625 -0.11224 -0.07285 0.22796 0.13316 13 7 C 1S -0.23564 0.46334 0.12986 -0.17459 0.16046 14 1PX -0.09795 0.13629 -0.09019 -0.21575 0.04921 15 1PY 0.30004 -0.09768 -0.32245 -0.40089 -0.03121 16 1PZ 0.06054 0.00393 -0.06558 -0.15307 -0.01080 17 8 C 1S -0.30312 -0.40560 0.02966 -0.24441 0.16362 18 1PX 0.15314 0.11647 -0.19107 0.10320 -0.24165 19 1PY 0.32778 0.02898 0.50199 -0.06169 0.00844 20 1PZ -0.05170 0.01876 -0.18005 0.06625 -0.00506 21 9 H 1S 0.00101 -0.37375 0.18214 0.52999 -0.11146 22 10 H 1S 0.05682 0.36694 -0.49383 0.27762 -0.22514 21 22 V V Eigenvalues -- 0.23721 0.27271 1 1 C 1S 0.06384 0.29233 2 1PX -0.16749 0.11562 3 1PY -0.01578 -0.19465 4 1PZ 0.04765 -0.01270 5 2 H 1S 0.04007 -0.55821 6 3 H 1S -0.19838 -0.09895 7 4 C 1S -0.34983 -0.30414 8 1PX -0.48932 0.16031 9 1PY -0.03945 0.17257 10 1PZ -0.03937 0.05535 11 5 H 1S -0.08010 0.57349 12 6 H 1S 0.65656 0.08582 13 7 C 1S 0.12011 0.00652 14 1PX 0.23657 -0.06001 15 1PY -0.00999 -0.12983 16 1PZ 0.03831 -0.03841 17 8 C 1S 0.08199 -0.00720 18 1PX 0.05238 -0.05274 19 1PY 0.02101 0.12084 20 1PZ 0.00123 -0.02297 21 9 H 1S -0.19512 0.09010 22 10 H 1S -0.04524 -0.07985 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13756 2 1PX -0.01202 1.14575 3 1PY -0.07704 -0.03872 1.06412 4 1PZ 0.01149 0.02269 -0.01501 1.04807 5 2 H 1S 0.54913 0.47099 -0.60953 -0.01746 0.81043 6 3 H 1S 0.55548 -0.78066 -0.11367 0.18702 -0.00322 7 4 C 1S -0.08796 -0.06225 0.08047 0.02715 0.00489 8 1PX 0.07377 0.04948 -0.08069 0.00020 -0.04530 9 1PY 0.07527 0.08963 -0.08308 0.06882 -0.02108 10 1PZ 0.00142 -0.03213 -0.08820 -0.16870 0.01465 11 5 H 1S 0.01578 0.05802 -0.02673 -0.01317 0.23825 12 6 H 1S 0.02606 0.01700 -0.01361 -0.00950 0.00081 13 7 C 1S -0.01055 -0.02066 -0.00016 0.00358 -0.02704 14 1PX 0.00645 0.02033 0.00272 -0.01857 0.03798 15 1PY 0.00009 -0.02596 -0.00852 -0.02821 0.00870 16 1PZ -0.00365 0.00561 0.02866 -0.00493 0.00993 17 8 C 1S 0.31277 0.18434 0.45393 -0.10785 0.00041 18 1PX -0.17859 0.00513 -0.29019 -0.05756 0.00768 19 1PY -0.45305 -0.16956 -0.47654 0.35453 0.01141 20 1PZ 0.09668 0.24895 0.23215 0.88516 -0.02574 21 9 H 1S 0.01720 -0.00165 0.04594 -0.04489 0.01770 22 10 H 1S -0.01422 -0.00407 -0.03094 0.00067 0.07638 6 7 8 9 10 6 3 H 1S 0.84831 7 4 C 1S 0.02895 1.14075 8 1PX -0.02374 0.00031 1.13382 9 1PY -0.01498 -0.08140 0.02966 1.05924 10 1PZ -0.00151 -0.01681 0.02902 0.01544 1.05056 11 5 H 1S -0.00154 0.55056 -0.51966 -0.54086 -0.16644 12 6 H 1S -0.00084 0.55273 0.78805 -0.20354 0.02608 13 7 C 1S 0.05138 0.30898 -0.15426 0.46292 0.10292 14 1PX -0.07288 0.16144 0.06880 0.29189 -0.13067 15 1PY 0.00192 -0.46544 0.20414 -0.49614 -0.32080 16 1PZ -0.01980 -0.07775 -0.03075 -0.28180 0.89317 17 8 C 1S -0.00806 -0.01264 0.01953 0.00403 -0.00127 18 1PX -0.01229 -0.00195 0.01595 -0.00592 -0.00380 19 1PY 0.01338 -0.00109 0.01896 -0.01454 0.02132 20 1PZ 0.02314 -0.00544 0.00870 -0.02381 -0.00225 21 9 H 1S -0.01184 -0.01216 0.00076 -0.02955 -0.01381 22 10 H 1S -0.00694 0.02028 -0.00805 0.04485 0.03496 11 12 13 14 15 11 5 H 1S 0.80918 12 6 H 1S -0.00735 0.85539 13 7 C 1S -0.00087 -0.00559 1.12950 14 1PX -0.00377 0.00722 0.02776 0.98675 15 1PY 0.01504 0.00939 0.07469 0.01889 1.02214 16 1PZ 0.00878 -0.00697 0.02528 0.00259 0.01718 17 8 C 1S -0.02609 0.05419 0.22880 -0.44464 0.05080 18 1PX -0.03782 0.07474 0.44540 -0.68789 0.09046 19 1PY 0.00278 -0.00055 0.03166 -0.05650 0.07807 20 1PZ -0.00815 0.01348 0.04097 -0.09094 0.00623 21 9 H 1S 0.07732 -0.00698 0.61178 0.41591 0.60575 22 10 H 1S 0.01975 -0.01297 -0.02109 0.05151 -0.01189 16 17 18 19 20 16 1PZ 0.96450 17 8 C 1S -0.07560 1.12983 18 1PX -0.15249 -0.02193 0.98827 19 1PY 0.00416 0.07262 -0.02726 1.02417 20 1PZ 0.19012 -0.01891 -0.00597 -0.01650 0.94876 21 9 H 1S 0.21670 -0.02361 -0.05382 -0.00326 0.02103 22 10 H 1S -0.00730 0.60365 -0.40709 0.62823 -0.19820 21 22 21 9 H 1S 0.84890 22 10 H 1S 0.00161 0.85401 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13756 2 1PX 0.00000 1.14575 3 1PY 0.00000 0.00000 1.06412 4 1PZ 0.00000 0.00000 0.00000 1.04807 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.81043 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84831 7 4 C 1S 0.00000 1.14075 8 1PX 0.00000 0.00000 1.13382 9 1PY 0.00000 0.00000 0.00000 1.05924 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05056 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.80918 12 6 H 1S 0.00000 0.85539 13 7 C 1S 0.00000 0.00000 1.12950 14 1PX 0.00000 0.00000 0.00000 0.98675 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02214 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96450 17 8 C 1S 0.00000 1.12983 18 1PX 0.00000 0.00000 0.98827 19 1PY 0.00000 0.00000 0.00000 1.02417 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94876 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84890 22 10 H 1S 0.00000 0.85401 Gross orbital populations: 1 1 1 C 1S 1.13756 2 1PX 1.14575 3 1PY 1.06412 4 1PZ 1.04807 5 2 H 1S 0.81043 6 3 H 1S 0.84831 7 4 C 1S 1.14075 8 1PX 1.13382 9 1PY 1.05924 10 1PZ 1.05056 11 5 H 1S 0.80918 12 6 H 1S 0.85539 13 7 C 1S 1.12950 14 1PX 0.98675 15 1PY 1.02214 16 1PZ 0.96450 17 8 C 1S 1.12983 18 1PX 0.98827 19 1PY 1.02417 20 1PZ 0.94876 21 9 H 1S 0.84890 22 10 H 1S 0.85401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.395492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810425 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.384373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809184 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855390 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.102887 0.000000 0.000000 0.000000 8 C 0.000000 4.091030 0.000000 0.000000 9 H 0.000000 0.000000 0.848900 0.000000 10 H 0.000000 0.000000 0.000000 0.854008 Mulliken charges: 1 1 C -0.395492 2 H 0.189575 3 H 0.151689 4 C -0.384373 5 H 0.190816 6 H 0.144610 7 C -0.102887 8 C -0.091030 9 H 0.151100 10 H 0.145992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054229 4 C -0.048947 7 C 0.048213 8 C 0.054963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0184 Y= 0.1019 Z= -0.0750 Tot= 0.1279 N-N= 7.271269538467D+01 E-N=-1.183805175210D+02 KE=-1.313383390436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.087650 -1.072985 2 O -0.898353 -0.880747 3 O -0.819299 -0.815200 4 O -0.670027 -0.670733 5 O -0.638470 -0.610592 6 O -0.566341 -0.519582 7 O -0.503305 -0.454330 8 O -0.461715 -0.426675 9 O -0.430193 -0.409323 10 O -0.406616 -0.387754 11 O -0.336137 -0.318996 12 V 0.013954 -0.250687 13 V 0.053814 -0.223302 14 V 0.142478 -0.169833 15 V 0.180530 -0.205897 16 V 0.206969 -0.153487 17 V 0.209648 -0.195567 18 V 0.225411 -0.157243 19 V 0.226270 -0.193626 20 V 0.235843 -0.198026 21 V 0.237214 -0.194162 22 V 0.272713 -0.190822 Total kinetic energy from orbitals=-1.313383390436D+01 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 -0.059933311 0.062376511 -0.017522217 2 1 -0.066155998 -0.022888092 0.002725279 3 1 -0.005334975 -0.006607754 -0.012833359 4 6 0.076426087 0.040631588 0.037796561 5 1 0.064258288 -0.035416438 -0.006207627 6 1 0.001399564 -0.009037406 0.003061093 7 6 -0.025962921 -0.022204472 -0.046969454 8 6 0.019191960 -0.015916133 0.033999619 9 1 -0.004796978 0.003954709 -0.005070588 10 1 0.000908284 0.005107488 0.011020693 ------------------------------------------------------------------- Cartesian Forces: Max 0.076426087 RMS 0.033032120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.316912661 RMS 0.099406880 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01456 0.01456 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.27986 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.76629924D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.25170685 RMS(Int)= 0.01440393 Iteration 2 RMS(Cart)= 0.02329506 RMS(Int)= 0.00014428 Iteration 3 RMS(Cart)= 0.00032904 RMS(Int)= 0.00005285 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01312 0.00000 -0.00574 -0.00574 2.01627 R2 2.02201 0.00533 0.00000 0.00233 0.00233 2.02434 R3 2.56096 0.03698 0.00000 0.01352 0.01352 2.57448 R4 2.02201 -0.01937 0.00000 -0.00848 -0.00848 2.01353 R5 2.02201 0.00550 0.00000 0.00241 0.00241 2.02441 R6 2.56096 0.02763 0.00000 0.01010 0.01010 2.57106 R7 2.92169 0.08969 0.00000 0.04405 0.04405 2.96574 R8 2.02201 -0.00262 0.00000 -0.00115 -0.00115 2.02086 R9 2.02201 -0.00051 0.00000 -0.00023 -0.00023 2.02178 A1 2.09241 -0.05080 0.00000 -0.02964 -0.02965 2.06276 A2 2.09836 0.08824 0.00000 0.05149 0.05149 2.14984 A3 2.09241 -0.03744 0.00000 -0.02185 -0.02185 2.07056 A4 2.09241 -0.04994 0.00000 -0.02914 -0.02916 2.06325 A5 2.09836 0.08639 0.00000 0.05041 0.05039 2.14875 A6 2.09241 -0.03645 0.00000 -0.02127 -0.02129 2.07112 A7 1.81751 0.31691 0.00000 0.16901 0.16893 1.98644 A8 2.23284 -0.15126 0.00000 -0.08030 -0.08038 2.15246 A9 2.23284 -0.16565 0.00000 -0.08870 -0.08877 2.14406 A10 1.86850 0.29382 0.00000 0.15669 0.15655 2.02505 A11 2.20734 -0.14039 0.00000 -0.07454 -0.07468 2.13266 A12 2.20734 -0.15343 0.00000 -0.08215 -0.08229 2.12506 D1 -0.54865 -0.01769 0.00000 -0.01343 -0.01346 -0.56211 D2 2.59294 0.02245 0.00000 0.01694 0.01697 2.60992 D3 2.59294 -0.00882 0.00000 -0.00688 -0.00692 2.58603 D4 -0.54865 0.03132 0.00000 0.02348 0.02352 -0.52513 D5 -0.15232 0.00504 0.00000 0.00345 0.00342 -0.14889 D6 2.98928 0.03406 0.00000 0.02540 0.02543 3.01470 D7 2.98928 -0.01076 0.00000 -0.00821 -0.00824 2.98104 D8 -0.15232 0.01825 0.00000 0.01374 0.01377 -0.13855 D9 0.51891 0.07315 0.00000 0.05608 0.05601 0.57492 D10 -2.62268 0.03301 0.00000 0.02571 0.02572 -2.59696 D11 -2.62268 0.04414 0.00000 0.03413 0.03413 -2.58856 D12 0.51891 0.00399 0.00000 0.00377 0.00383 0.52275 Item Value Threshold Converged? Maximum Force 0.316913 0.000450 NO RMS Force 0.099407 0.000300 NO Maximum Displacement 0.753098 0.001800 NO RMS Displacement 0.266213 0.001200 NO Predicted change in Energy=-1.672726D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422697 4.717162 -0.014359 2 1 0 -3.082803 3.708060 -0.082124 3 1 0 -4.478890 4.895833 -0.005465 4 6 0 -0.729742 4.275510 0.635993 5 1 0 -1.288932 3.487494 0.186931 6 1 0 0.264011 4.062257 0.974529 7 6 0 -1.213604 5.538183 0.786399 8 6 0 -2.579330 5.784926 0.053646 9 1 0 -0.703357 6.301483 1.334690 10 1 0 -2.840778 6.743896 -0.342167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066962 0.000000 3 H 1.071235 1.834595 0.000000 4 C 2.805356 2.524795 3.853879 0.000000 5 H 2.470942 1.827297 3.492315 1.065514 0.000000 6 H 3.872804 3.527483 4.914300 1.071274 1.833656 7 C 2.489052 2.756372 3.420783 1.360547 2.137840 8 C 1.362356 2.141330 2.098168 2.457324 2.638387 9 H 3.424152 3.794070 4.245764 2.143231 3.094961 10 H 2.133949 3.056550 2.492411 3.392079 3.645864 6 7 8 9 10 6 H 0.000000 7 C 2.096925 0.000000 8 C 3.449667 1.569400 0.000000 9 H 2.465695 1.069393 2.329631 0.000000 10 H 4.308664 2.318426 1.069881 2.752480 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409979 -0.537857 0.092034 2 1 0 -0.953004 -1.496525 -0.010613 3 1 0 -2.433201 -0.496092 0.406388 4 6 0 1.390623 -0.559243 -0.069806 5 1 0 0.853963 -1.455578 -0.279328 6 1 0 2.460216 -0.606256 -0.032557 7 6 0 0.782367 0.639778 0.138668 8 6 0 -0.757507 0.630325 -0.164176 9 1 0 1.305150 1.515994 0.458894 10 1 0 -1.266147 1.500437 -0.523112 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0951634 6.3338106 4.8212010 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8269582793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.006427 0.011626 -0.004962 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.759610432401E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0058 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 0.012561403 0.038014455 -0.002891844 2 1 -0.002112946 -0.006910817 0.012032851 3 1 -0.005905963 -0.004712228 -0.013051798 4 6 0.002547158 0.042076869 0.012892765 5 1 0.001829810 -0.006473873 -0.004990031 6 1 0.002429168 -0.008631129 0.003591074 7 6 -0.035917158 -0.032296178 -0.051196877 8 6 0.027274812 -0.035950188 0.036202406 9 1 -0.004669504 0.007029499 -0.002930596 10 1 0.001963218 0.007853588 0.010342049 ------------------------------------------------------------------- Cartesian Forces: Max 0.051196877 RMS 0.020571643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049570297 RMS 0.014981523 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-02 DEPred=-1.67D-01 R= 3.67D-01 Trust test= 3.67D-01 RLast= 3.11D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01464 0.01504 0.02677 0.02681 Eigenvalues --- 0.02682 0.02693 0.15970 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16397 0.21998 0.27327 Eigenvalues --- 0.37169 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53033 0.53928 1.76527 RFO step: Lambda=-6.59665231D-02 EMin= 2.38041712D-03 Quartic linear search produced a step of 0.70066. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.21897710 RMS(Int)= 0.01626317 Iteration 2 RMS(Cart)= 0.02098927 RMS(Int)= 0.00040334 Iteration 3 RMS(Cart)= 0.00011710 RMS(Int)= 0.00039022 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01627 0.00510 -0.00402 0.02195 0.01793 2.03419 R2 2.02434 0.00493 0.00164 0.01345 0.01509 2.03943 R3 2.57448 -0.02330 0.00947 -0.06933 -0.05985 2.51463 R4 2.01353 0.00593 -0.00594 0.02730 0.02136 2.03489 R5 2.02441 0.00511 0.00169 0.01395 0.01564 2.04005 R6 2.57106 -0.02388 0.00708 -0.06678 -0.05970 2.51136 R7 2.96574 -0.04957 0.03086 -0.23757 -0.20671 2.75903 R8 2.02086 0.00129 -0.00080 0.00524 0.00444 2.02530 R9 2.02178 0.00273 -0.00016 0.00896 0.00880 2.03058 A1 2.06276 -0.00701 -0.02077 -0.02989 -0.05074 2.01203 A2 2.14984 0.00102 0.03607 -0.01737 0.01863 2.16848 A3 2.07056 0.00599 -0.01531 0.04716 0.03177 2.10233 A4 2.06325 -0.00781 -0.02043 -0.03507 -0.05551 2.00774 A5 2.14875 0.00173 0.03531 -0.01243 0.02287 2.17162 A6 2.07112 0.00609 -0.01492 0.04753 0.03260 2.10372 A7 1.98644 0.03430 0.11836 0.05181 0.16996 2.15640 A8 2.15246 -0.00853 -0.05632 0.02531 -0.03126 2.12120 A9 2.14406 -0.02575 -0.06220 -0.07754 -0.13993 2.00414 A10 2.02505 0.02537 0.10969 0.01641 0.12573 2.15079 A11 2.13266 -0.00505 -0.05233 0.03689 -0.01586 2.11680 A12 2.12506 -0.02028 -0.05766 -0.05402 -0.11200 2.01306 D1 -0.56211 0.01101 -0.00943 0.14724 0.13726 -0.42485 D2 2.60992 0.01005 0.01189 0.17456 0.18700 2.79692 D3 2.58603 0.01176 -0.00485 0.16581 0.16041 2.74644 D4 -0.52513 0.01081 0.01648 0.19312 0.21015 -0.31498 D5 -0.14889 0.00321 0.00240 0.04907 0.05101 -0.09788 D6 3.01470 0.00268 0.01782 0.07152 0.08980 3.10450 D7 2.98104 0.00428 -0.00577 0.05239 0.04616 3.02720 D8 -0.13855 0.00375 0.00965 0.07484 0.08495 -0.05361 D9 0.57492 0.00023 0.03924 0.10973 0.14789 0.72281 D10 -2.59696 0.00147 0.01802 0.08426 0.10238 -2.49459 D11 -2.58856 0.00100 0.02391 0.08887 0.11268 -2.47587 D12 0.52275 0.00224 0.00269 0.06340 0.06717 0.58992 Item Value Threshold Converged? Maximum Force 0.049570 0.000450 NO RMS Force 0.014982 0.000300 NO Maximum Displacement 0.599983 0.001800 NO RMS Displacement 0.216525 0.001200 NO Predicted change in Energy=-1.479456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.531930 4.773129 0.013862 2 1 0 -3.371255 3.709802 0.061388 3 1 0 -4.557048 5.078374 -0.129929 4 6 0 -0.603843 4.290350 0.612358 5 1 0 -0.971434 3.418071 0.098993 6 1 0 0.388754 4.192873 1.025485 7 6 0 -1.278223 5.428693 0.736907 8 6 0 -2.562049 5.681093 0.089040 9 1 0 -0.881100 6.258159 1.287281 10 1 0 -2.707994 6.684260 -0.267314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076448 0.000000 3 H 1.079221 1.820906 0.000000 4 C 3.027369 2.880828 4.098756 0.000000 5 H 2.898200 2.417780 3.957984 1.076818 0.000000 6 H 4.090457 3.911587 5.155584 1.079549 1.819016 7 C 2.455962 2.791361 3.409519 1.328957 2.131585 8 C 1.330684 2.131096 2.095528 2.458169 2.766120 9 H 3.294512 3.767998 4.112538 2.098729 3.079981 10 H 2.100084 3.065185 2.452905 3.306369 3.717231 6 7 8 9 10 6 H 0.000000 7 C 2.095075 0.000000 8 C 3.434962 1.460016 0.000000 9 H 2.438538 1.071742 2.143449 0.000000 10 H 4.179496 2.151547 1.074538 2.436364 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509519 -0.491088 0.091685 2 1 0 -1.167987 -1.508176 0.179022 3 1 0 -2.574162 -0.351491 0.200148 4 6 0 1.513608 -0.484944 -0.068398 5 1 0 1.179877 -1.454995 -0.395754 6 1 0 2.579718 -0.392725 0.074190 7 6 0 0.712192 0.554603 0.139448 8 6 0 -0.715895 0.545955 -0.164093 9 1 0 1.090409 1.491113 0.497961 10 1 0 -1.110176 1.469123 -0.547416 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4172906 5.7971869 4.6892923 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9515141877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.003302 0.011058 -0.006418 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.538690918768E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0041 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 -0.007155423 -0.001364748 -0.005627346 2 1 -0.001989712 -0.001227289 0.009415373 3 1 -0.002197530 -0.003817331 -0.008476800 4 6 0.007906100 -0.003854403 0.002536119 5 1 0.000971453 -0.000711162 -0.001843341 6 1 0.000881100 -0.005124527 0.001918550 7 6 0.003011053 -0.003517544 -0.014570480 8 6 -0.002069854 -0.001064904 0.008310869 9 1 0.003687917 0.009280455 0.006009323 10 1 -0.003045104 0.011401453 0.002327733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014570480 RMS 0.005710261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013007536 RMS 0.005900492 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.21D-02 DEPred=-1.48D-02 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 5.0454D-01 1.7263D+00 Trust test= 1.49D+00 RLast= 5.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01537 0.01562 0.02561 0.02682 Eigenvalues --- 0.02688 0.02696 0.14635 0.15979 0.16000 Eigenvalues --- 0.16000 0.16121 0.16434 0.21880 0.23384 Eigenvalues --- 0.36728 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.38353 0.46302 0.53936 0.88586 RFO step: Lambda=-1.02842529D-02 EMin= 2.30103381D-03 Quartic linear search produced a step of 0.11418. Iteration 1 RMS(Cart)= 0.08034213 RMS(Int)= 0.01641069 Iteration 2 RMS(Cart)= 0.01906606 RMS(Int)= 0.00066367 Iteration 3 RMS(Cart)= 0.00041510 RMS(Int)= 0.00054576 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00054576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 0.00133 0.00205 0.00321 0.00526 2.03945 R2 2.03943 0.00214 0.00172 0.00596 0.00768 2.04711 R3 2.51463 0.01291 -0.00683 0.02660 0.01977 2.53439 R4 2.03489 0.00112 0.00244 0.00243 0.00487 2.03976 R5 2.04005 0.00201 0.00179 0.00559 0.00738 2.04743 R6 2.51136 0.01301 -0.00682 0.02659 0.01978 2.53114 R7 2.75903 0.01251 -0.02360 0.05182 0.02822 2.78725 R8 2.02530 0.01164 0.00051 0.03261 0.03312 2.05842 R9 2.03058 0.01029 0.00100 0.02881 0.02982 2.06040 A1 2.01203 -0.00366 -0.00579 -0.02272 -0.02860 1.98343 A2 2.16848 -0.00118 0.00213 -0.00595 -0.00390 2.16457 A3 2.10233 0.00486 0.00363 0.02929 0.03284 2.13517 A4 2.00774 -0.00339 -0.00634 -0.02093 -0.02743 1.98031 A5 2.17162 -0.00181 0.00261 -0.01013 -0.00769 2.16393 A6 2.10372 0.00522 0.00372 0.03153 0.03508 2.13880 A7 2.15640 0.00441 0.01941 0.02588 0.04410 2.20050 A8 2.12120 -0.00157 -0.00357 -0.00792 -0.01268 2.10852 A9 2.00414 -0.00274 -0.01598 -0.01324 -0.03040 1.97373 A10 2.15079 0.00392 0.01436 0.02429 0.03731 2.18810 A11 2.11680 -0.00158 -0.00181 -0.00763 -0.01078 2.10602 A12 2.01306 -0.00220 -0.01279 -0.01000 -0.02412 1.98893 D1 -0.42485 0.00914 0.01567 0.26713 0.28286 -0.14199 D2 2.79692 0.00697 0.02135 0.16275 0.18405 2.98097 D3 2.74644 0.00835 0.01832 0.24110 0.25947 3.00590 D4 -0.31498 0.00619 0.02399 0.13672 0.16066 -0.15432 D5 -0.09788 0.00248 0.00582 0.08145 0.08736 -0.01052 D6 3.10450 0.00037 0.01025 -0.01738 -0.00722 3.09728 D7 3.02720 0.00369 0.00527 0.11813 0.12348 -3.13250 D8 -0.05361 0.00158 0.00970 0.01929 0.02891 -0.02470 D9 0.72281 -0.00173 0.01689 -0.11849 -0.10143 0.62137 D10 -2.49459 0.00033 0.01169 -0.01982 -0.00809 -2.50268 D11 -2.47587 0.00027 0.01287 -0.02563 -0.01280 -2.48867 D12 0.58992 0.00233 0.00767 0.07305 0.08054 0.67046 Item Value Threshold Converged? Maximum Force 0.013008 0.000450 NO RMS Force 0.005900 0.000300 NO Maximum Displacement 0.317144 0.001800 NO RMS Displacement 0.093407 0.001200 NO Predicted change in Energy=-6.727107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573126 4.783186 0.015801 2 1 0 -3.452172 3.729153 0.213600 3 1 0 -4.573970 5.054301 -0.297754 4 6 0 -0.554195 4.290342 0.588313 5 1 0 -0.903133 3.418625 0.055913 6 1 0 0.421207 4.157635 1.040915 7 6 0 -1.254855 5.425768 0.706359 8 6 0 -2.589023 5.686624 0.134149 9 1 0 -0.870082 6.260586 1.290765 10 1 0 -2.726772 6.708584 -0.219989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079230 0.000000 3 H 1.083286 1.809953 0.000000 4 C 3.112011 2.975502 4.186567 0.000000 5 H 2.998749 2.572721 4.034297 1.079397 0.000000 6 H 4.170955 3.983856 5.248603 1.083452 1.808381 7 C 2.502831 2.819488 3.487514 1.339422 2.139020 8 C 1.341143 2.140801 2.127530 2.509262 2.827041 9 H 3.333870 3.773013 4.206816 2.115439 3.098821 10 H 2.116382 3.096968 2.480895 3.349827 3.771685 6 7 8 9 10 6 H 0.000000 7 C 2.128209 0.000000 8 C 3.495929 1.474949 0.000000 9 H 2.480374 1.089267 2.149873 0.000000 10 H 4.243465 2.161083 1.090317 2.435238 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550659 -0.490968 0.085222 2 1 0 -1.213039 -1.484986 0.335582 3 1 0 -2.627893 -0.403846 0.011154 4 6 0 1.556997 -0.480688 -0.079030 5 1 0 1.242834 -1.451797 -0.430237 6 1 0 2.619485 -0.418230 0.123670 7 6 0 0.724800 0.550968 0.113803 8 6 0 -0.730681 0.549267 -0.125043 9 1 0 1.091630 1.497286 0.509303 10 1 0 -1.115756 1.490099 -0.519180 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5484301 5.5304948 4.5070158 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4303826387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001139 0.001001 -0.000546 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478159440529E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0037 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 0.006725994 0.006933947 -0.000158408 2 1 -0.000545375 0.000714048 0.003905561 3 1 0.001987036 -0.001416758 -0.002176649 4 6 -0.004630239 0.006358673 0.002080160 5 1 0.000157149 0.000739617 -0.001316960 6 1 -0.001318592 -0.000003085 -0.001137365 7 6 -0.001654294 -0.008573620 -0.001905791 8 6 -0.001346748 -0.009992848 -0.002756430 9 1 0.002180477 0.002458544 0.000239006 10 1 -0.001555409 0.002781482 0.003226876 ------------------------------------------------------------------- Cartesian Forces: Max 0.009992848 RMS 0.003706769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010329408 RMS 0.003163997 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.05D-03 DEPred=-6.73D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5315D+00 Trust test= 9.00D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01522 0.01547 0.02393 0.02680 Eigenvalues --- 0.02685 0.03087 0.14727 0.15999 0.16000 Eigenvalues --- 0.16002 0.16095 0.16555 0.21881 0.23332 Eigenvalues --- 0.36792 0.37038 0.37230 0.37230 0.37230 Eigenvalues --- 0.37338 0.47059 0.53931 0.97616 RFO step: Lambda=-2.92860197D-03 EMin= 2.29195534D-03 Quartic linear search produced a step of 0.16001. Iteration 1 RMS(Cart)= 0.12870979 RMS(Int)= 0.01276236 Iteration 2 RMS(Cart)= 0.01632153 RMS(Int)= 0.00048979 Iteration 3 RMS(Cart)= 0.00020197 RMS(Int)= 0.00046210 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03945 -0.00004 0.00084 0.00125 0.00209 2.04154 R2 2.04711 -0.00156 0.00123 -0.00398 -0.00275 2.04436 R3 2.53439 -0.01033 0.00316 -0.01982 -0.01666 2.51774 R4 2.03976 0.00000 0.00078 0.00163 0.00241 2.04218 R5 2.04743 -0.00166 0.00118 -0.00436 -0.00318 2.04425 R6 2.53114 -0.00901 0.00316 -0.01648 -0.01331 2.51783 R7 2.78725 -0.00573 0.00452 -0.01852 -0.01400 2.77325 R8 2.05842 0.00278 0.00530 0.01418 0.01948 2.07790 R9 2.06040 0.00176 0.00477 0.01031 0.01508 2.07548 A1 1.98343 -0.00009 -0.00458 -0.00410 -0.00887 1.97455 A2 2.16457 -0.00108 -0.00062 -0.00830 -0.00913 2.15545 A3 2.13517 0.00118 0.00525 0.01256 0.01762 2.15279 A4 1.98031 0.00011 -0.00439 -0.00208 -0.00696 1.97335 A5 2.16393 -0.00095 -0.00123 -0.00788 -0.00959 2.15434 A6 2.13880 0.00086 0.00561 0.01095 0.01607 2.15488 A7 2.20050 -0.00439 0.00706 -0.02861 -0.02255 2.17795 A8 2.10852 0.00164 -0.00203 0.01156 0.00853 2.11705 A9 1.97373 0.00278 -0.00486 0.01948 0.01361 1.98735 A10 2.18810 -0.00349 0.00597 -0.02368 -0.01874 2.16936 A11 2.10602 0.00189 -0.00173 0.01327 0.01051 2.11653 A12 1.98893 0.00161 -0.00386 0.01178 0.00689 1.99582 D1 -0.14199 0.00292 0.04526 0.09147 0.13669 -0.00529 D2 2.98097 0.00381 0.02945 0.18757 0.21704 -3.08517 D3 3.00590 0.00198 0.04152 0.05648 0.09796 3.10387 D4 -0.15432 0.00287 0.02571 0.15257 0.17831 0.02399 D5 -0.01052 0.00064 0.01398 0.01015 0.02416 0.01364 D6 3.09728 0.00177 -0.00115 0.10573 0.10452 -3.08138 D7 -3.13250 -0.00088 0.01976 -0.05584 -0.03604 3.11464 D8 -0.02470 0.00025 0.00463 0.03974 0.04433 0.01963 D9 0.62137 0.00100 -0.01623 0.24271 0.22644 0.84782 D10 -2.50268 0.00015 -0.00129 0.15221 0.15101 -2.35168 D11 -2.48867 -0.00005 -0.00205 0.15352 0.15138 -2.33729 D12 0.67046 -0.00090 0.01289 0.06302 0.07594 0.74640 Item Value Threshold Converged? Maximum Force 0.010329 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.482833 0.001800 NO RMS Displacement 0.134228 0.001200 NO Predicted change in Energy=-1.850889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.577791 4.792396 0.043336 2 1 0 -3.532152 3.800545 0.469104 3 1 0 -4.534289 5.016948 -0.409481 4 6 0 -0.547786 4.302882 0.558662 5 1 0 -0.832568 3.503623 -0.110621 6 1 0 0.412044 4.139216 1.030006 7 6 0 -1.282701 5.397794 0.749181 8 6 0 -2.571911 5.664189 0.100613 9 1 0 -0.932759 6.215234 1.396020 10 1 0 -2.676209 6.681976 -0.298748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080338 0.000000 3 H 1.081830 1.804392 0.000000 4 C 3.112253 3.027673 4.164060 0.000000 5 H 3.036591 2.777048 4.010263 1.080674 0.000000 6 H 4.161604 3.998249 5.225777 1.081769 1.803904 7 C 2.476320 2.773027 3.472803 1.332378 2.128324 8 C 1.332328 2.128619 2.128390 2.481945 2.781723 9 H 3.293997 3.666980 4.203182 2.122844 3.103682 10 H 2.121411 3.102400 2.497407 3.305363 3.679176 6 7 8 9 10 6 H 0.000000 7 C 2.129564 0.000000 8 C 3.477543 1.467539 0.000000 9 H 2.500463 1.099577 2.160683 0.000000 10 H 4.215273 2.165443 1.098297 2.475824 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550855 -0.472607 0.103431 2 1 0 -1.245732 -1.386234 0.592631 3 1 0 -2.609313 -0.442160 -0.118142 4 6 0 1.554633 -0.468195 -0.101608 5 1 0 1.259748 -1.377822 -0.605073 6 1 0 2.610493 -0.436023 0.131521 7 6 0 0.712751 0.529657 0.164394 8 6 0 -0.716678 0.530208 -0.167876 9 1 0 1.061988 1.463307 0.628505 10 1 0 -1.076288 1.464547 -0.619484 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9243601 5.5066919 4.5975441 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5509903769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000311 0.001552 0.000677 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466676199851E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001999485 -0.000181501 0.000600376 2 1 0.000531742 -0.000826655 -0.000813692 3 1 0.000973138 -0.000229547 -0.000221025 4 6 0.001555306 -0.000087308 -0.001649275 5 1 -0.000888672 -0.000870867 0.000872697 6 1 -0.001093302 0.000157922 0.000257968 7 6 0.003564219 0.003588186 0.000549450 8 6 -0.002433802 0.003266497 0.001283520 9 1 -0.001131448 -0.002510426 -0.000106079 10 1 0.000922303 -0.002306301 -0.000773940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588186 RMS 0.001573691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288772 RMS 0.000979150 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.15D-03 DEPred=-1.85D-03 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4330D+00 Trust test= 6.20D-01 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.01539 0.01982 0.02330 0.02683 Eigenvalues --- 0.02756 0.03459 0.14754 0.15968 0.15998 Eigenvalues --- 0.16000 0.16089 0.16528 0.21829 0.23371 Eigenvalues --- 0.36790 0.37045 0.37230 0.37230 0.37233 Eigenvalues --- 0.37667 0.46965 0.53946 0.94902 RFO step: Lambda=-2.73477564D-04 EMin= 2.57502723D-03 Quartic linear search produced a step of -0.21090. Iteration 1 RMS(Cart)= 0.02129542 RMS(Int)= 0.00045180 Iteration 2 RMS(Cart)= 0.00061253 RMS(Int)= 0.00009730 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04154 0.00046 -0.00044 0.00068 0.00024 2.04179 R2 2.04436 -0.00082 0.00058 -0.00331 -0.00273 2.04163 R3 2.51774 0.00120 0.00351 -0.00335 0.00016 2.51789 R4 2.04218 0.00034 -0.00051 0.00044 -0.00007 2.04211 R5 2.04425 -0.00088 0.00067 -0.00355 -0.00287 2.04137 R6 2.51783 0.00050 0.00281 -0.00357 -0.00077 2.51706 R7 2.77325 0.00168 0.00295 0.00167 0.00462 2.77787 R8 2.07790 -0.00229 -0.00411 -0.00269 -0.00680 2.07110 R9 2.07548 -0.00194 -0.00318 -0.00288 -0.00607 2.06942 A1 1.97455 0.00018 0.00187 0.00148 0.00316 1.97771 A2 2.15545 -0.00001 0.00192 -0.00147 0.00026 2.15570 A3 2.15279 -0.00013 -0.00372 0.00085 -0.00306 2.14973 A4 1.97335 0.00032 0.00147 0.00262 0.00394 1.97729 A5 2.15434 0.00011 0.00202 -0.00068 0.00120 2.15553 A6 2.15488 -0.00038 -0.00339 -0.00099 -0.00452 2.15035 A7 2.17795 -0.00145 0.00476 -0.01398 -0.00922 2.16873 A8 2.11705 0.00040 -0.00180 0.00375 0.00195 2.11900 A9 1.98735 0.00108 -0.00287 0.01094 0.00807 1.99542 A10 2.16936 -0.00038 0.00395 -0.00795 -0.00420 2.16516 A11 2.11653 0.00038 -0.00222 0.00525 0.00283 2.11936 A12 1.99582 0.00006 -0.00145 0.00448 0.00283 1.99865 D1 -0.00529 -0.00030 -0.02883 0.02150 -0.00731 -0.01261 D2 -3.08517 -0.00172 -0.04577 -0.01582 -0.06161 3.13641 D3 3.10387 0.00122 -0.02066 0.05680 0.03616 3.14003 D4 0.02399 -0.00020 -0.03761 0.01949 -0.01814 0.00585 D5 0.01364 -0.00071 -0.00510 -0.01084 -0.01596 -0.00232 D6 -3.08138 -0.00180 -0.02204 -0.03082 -0.05283 -3.13421 D7 3.11464 0.00108 0.00760 0.02031 0.02789 -3.14065 D8 0.01963 -0.00002 -0.00935 0.00034 -0.00898 0.01064 D9 0.84782 -0.00125 -0.04776 0.04967 0.00191 0.84972 D10 -2.35168 0.00010 -0.03185 0.08474 0.05285 -2.29883 D11 -2.33729 -0.00024 -0.03193 0.06822 0.03634 -2.30096 D12 0.74640 0.00111 -0.01602 0.10329 0.08728 0.83368 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.061420 0.001800 NO RMS Displacement 0.021518 0.001200 NO Predicted change in Energy=-2.295422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575656 4.795220 0.059160 2 1 0 -3.518818 3.800941 0.478190 3 1 0 -4.523287 5.005862 -0.415030 4 6 0 -0.550075 4.312170 0.544106 5 1 0 -0.850186 3.512280 -0.117621 6 1 0 0.400455 4.134292 1.025551 7 6 0 -1.278662 5.407906 0.750681 8 6 0 -2.574548 5.673047 0.109405 9 1 0 -0.937675 6.201854 1.424879 10 1 0 -2.667670 6.671230 -0.331250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080467 0.000000 3 H 1.080384 1.805169 0.000000 4 C 3.102040 3.013160 4.145788 0.000000 5 H 3.017512 2.749530 3.976294 1.080636 0.000000 6 H 4.144900 3.971325 5.203665 1.080248 1.804949 7 C 2.475837 2.770358 3.471039 1.331973 2.128601 8 C 1.332412 2.128950 2.125500 2.477790 2.773785 9 H 3.286755 3.650055 4.203841 2.120590 3.101737 10 H 2.120441 3.101323 2.494751 3.288711 3.650733 6 7 8 9 10 6 H 0.000000 7 C 2.125342 0.000000 8 C 3.472424 1.469985 0.000000 9 H 2.494968 1.095979 2.165517 0.000000 10 H 4.205990 2.167003 1.095088 2.509419 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546593 -0.470320 0.111405 2 1 0 -1.235149 -1.385225 0.594478 3 1 0 -2.598171 -0.453879 -0.135864 4 6 0 1.547510 -0.469171 -0.110351 5 1 0 1.240297 -1.381021 -0.602209 6 1 0 2.598167 -0.452100 0.140178 7 6 0 0.715688 0.534190 0.164404 8 6 0 -0.716987 0.535092 -0.164679 9 1 0 1.065946 1.447391 0.658926 10 1 0 -1.068799 1.446092 -0.660183 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7737170 5.5336165 4.6201689 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5925733891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000308 -0.000414 0.000667 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464872101236E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466323 -0.000765321 -0.001353470 2 1 -0.000145469 -0.000137406 0.000567294 3 1 -0.000212707 0.000050690 0.000509747 4 6 0.000431464 -0.001386799 0.000405208 5 1 -0.000037625 -0.000160426 -0.000262133 6 1 0.000262575 0.000117918 -0.000394156 7 6 0.000104004 0.002032238 0.001606368 8 6 0.000228059 0.001097020 -0.001086309 9 1 -0.000370061 -0.000508757 -0.000633261 10 1 0.000206083 -0.000339155 0.000640712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032238 RMS 0.000740130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573806 RMS 0.000477751 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.80D-04 DEPred=-2.30D-04 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4000D+00 4.3978D-01 Trust test= 7.86D-01 RLast= 1.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00288 0.01536 0.01979 0.02304 0.02614 Eigenvalues --- 0.02783 0.04575 0.14646 0.15895 0.16000 Eigenvalues --- 0.16001 0.16129 0.16552 0.20891 0.22742 Eigenvalues --- 0.36685 0.36791 0.37156 0.37230 0.37231 Eigenvalues --- 0.37244 0.47368 0.54016 0.96407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.59032058D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83045 0.16955 Iteration 1 RMS(Cart)= 0.01254909 RMS(Int)= 0.00009512 Iteration 2 RMS(Cart)= 0.00009855 RMS(Int)= 0.00002168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04179 0.00034 -0.00004 0.00059 0.00055 2.04234 R2 2.04163 -0.00003 0.00046 -0.00083 -0.00037 2.04126 R3 2.51789 0.00119 -0.00003 0.00208 0.00206 2.51995 R4 2.04211 0.00029 0.00001 0.00035 0.00036 2.04247 R5 2.04137 0.00004 0.00049 -0.00074 -0.00025 2.04112 R6 2.51706 0.00157 0.00013 0.00231 0.00244 2.51950 R7 2.77787 0.00064 -0.00078 0.00401 0.00322 2.78109 R8 2.07110 -0.00087 0.00115 -0.00395 -0.00280 2.06830 R9 2.06942 -0.00058 0.00103 -0.00311 -0.00208 2.06733 A1 1.97771 -0.00009 -0.00054 0.00029 -0.00026 1.97745 A2 2.15570 -0.00011 -0.00004 0.00018 0.00012 2.15582 A3 2.14973 0.00021 0.00052 -0.00036 0.00015 2.14987 A4 1.97729 -0.00006 -0.00067 0.00058 -0.00006 1.97723 A5 2.15553 -0.00008 -0.00020 0.00052 0.00035 2.15588 A6 2.15035 0.00015 0.00077 -0.00109 -0.00030 2.15006 A7 2.16873 -0.00036 0.00156 -0.00179 -0.00020 2.16853 A8 2.11900 0.00035 -0.00033 0.00086 0.00056 2.11956 A9 1.99542 0.00001 -0.00137 0.00095 -0.00040 1.99502 A10 2.16516 0.00005 0.00071 0.00093 0.00170 2.16686 A11 2.11936 0.00029 -0.00048 0.00103 0.00061 2.11997 A12 1.99865 -0.00034 -0.00048 -0.00195 -0.00237 1.99628 D1 -0.01261 0.00028 0.00124 0.00351 0.00474 -0.00786 D2 3.13641 0.00057 0.01045 0.00177 0.01222 -3.13456 D3 3.14003 -0.00060 -0.00613 -0.00994 -0.01607 3.12396 D4 0.00585 -0.00031 0.00308 -0.01168 -0.00860 -0.00274 D5 -0.00232 0.00000 0.00271 -0.00588 -0.00317 -0.00549 D6 -3.13421 0.00018 0.00896 -0.00807 0.00088 -3.13333 D7 -3.14065 -0.00049 -0.00473 -0.00799 -0.01271 3.12982 D8 0.01064 -0.00032 0.00152 -0.01019 -0.00867 0.00198 D9 0.84972 0.00015 -0.00032 -0.01892 -0.01924 0.83048 D10 -2.29883 -0.00012 -0.00896 -0.01728 -0.02623 -2.32506 D11 -2.30096 -0.00002 -0.00616 -0.01686 -0.02303 -2.32399 D12 0.83368 -0.00029 -0.01480 -0.01522 -0.03002 0.80366 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.030045 0.001800 NO RMS Displacement 0.012547 0.001200 NO Predicted change in Energy=-2.644809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573746 4.792116 0.049597 2 1 0 -3.515270 3.795349 0.463211 3 1 0 -4.526564 5.008334 -0.411046 4 6 0 -0.551777 4.308877 0.550083 5 1 0 -0.857466 3.503014 -0.102088 6 1 0 0.404734 4.137215 1.021535 7 6 0 -1.276888 5.409718 0.749981 8 6 0 -2.575227 5.673937 0.109378 9 1 0 -0.930607 6.208919 1.412772 10 1 0 -2.673310 6.677326 -0.315351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080760 0.000000 3 H 1.080187 1.805097 0.000000 4 C 3.101016 3.008911 4.148727 0.000000 5 H 3.010476 2.732936 3.977904 1.080828 0.000000 6 H 4.147513 3.974296 5.208535 1.080115 1.804962 7 C 2.479421 2.774667 3.474117 1.333264 2.130130 8 C 1.333500 2.130251 2.126401 2.480314 2.776387 9 H 3.294201 3.661621 4.206973 2.120825 3.101946 10 H 2.120846 3.101749 2.495845 3.295364 3.663199 6 7 8 9 10 6 H 0.000000 7 C 2.126231 0.000000 8 C 3.474725 1.471689 0.000000 9 H 2.495628 1.094497 2.165598 0.000000 10 H 4.208774 2.166046 1.093985 2.498565 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546504 -0.472938 0.106817 2 1 0 -1.233494 -1.390736 0.584008 3 1 0 -2.601499 -0.449588 -0.123930 4 6 0 1.547133 -0.471935 -0.106979 5 1 0 1.236050 -1.389209 -0.586587 6 1 0 2.600883 -0.449622 0.129160 7 6 0 0.717452 0.536522 0.161792 8 6 0 -0.718114 0.536805 -0.162275 9 1 0 1.071008 1.454144 0.642305 10 1 0 -1.072757 1.454286 -0.641087 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7128147 5.5369959 4.6093430 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5730854059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000238 0.000122 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464606868795E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310558 0.000461711 0.000073003 2 1 0.000092500 -0.000109921 0.000059901 3 1 0.000013505 -0.000109344 -0.000087628 4 6 -0.000252779 0.000185549 0.000112315 5 1 -0.000108692 -0.000035601 -0.000088071 6 1 0.000066885 -0.000042943 -0.000049742 7 6 -0.000266529 0.000248040 -0.000017069 8 6 0.000201113 -0.000379939 0.000085624 9 1 -0.000175125 -0.000153814 -0.000244258 10 1 0.000118565 -0.000063737 0.000155926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461711 RMS 0.000180829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810497 RMS 0.000228456 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.65D-05 DEPred=-2.64D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 2.4000D+00 1.7193D-01 Trust test= 1.00D+00 RLast= 5.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00282 0.01537 0.02006 0.02253 0.02570 Eigenvalues --- 0.02935 0.04614 0.14669 0.15592 0.15999 Eigenvalues --- 0.16000 0.16032 0.16531 0.19287 0.22778 Eigenvalues --- 0.34933 0.36855 0.37087 0.37231 0.37232 Eigenvalues --- 0.37255 0.46231 0.53914 1.06132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.17485457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99289 0.00136 0.00575 Iteration 1 RMS(Cart)= 0.00215100 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04234 0.00013 -0.00001 0.00030 0.00030 2.04264 R2 2.04126 0.00000 0.00002 -0.00016 -0.00015 2.04111 R3 2.51995 -0.00047 -0.00002 -0.00012 -0.00013 2.51982 R4 2.04247 0.00011 0.00000 0.00018 0.00017 2.04264 R5 2.04112 0.00004 0.00002 -0.00005 -0.00003 2.04109 R6 2.51950 -0.00024 -0.00001 0.00032 0.00031 2.51981 R7 2.78109 -0.00081 -0.00005 -0.00047 -0.00052 2.78057 R8 2.06830 -0.00032 0.00006 -0.00122 -0.00116 2.06714 R9 2.06733 -0.00013 0.00005 -0.00066 -0.00061 2.06673 A1 1.97745 0.00001 -0.00002 -0.00021 -0.00022 1.97723 A2 2.15582 -0.00017 0.00000 -0.00035 -0.00035 2.15547 A3 2.14987 0.00016 0.00002 0.00058 0.00060 2.15047 A4 1.97723 0.00002 -0.00002 -0.00004 -0.00006 1.97717 A5 2.15588 -0.00017 -0.00001 -0.00040 -0.00041 2.15547 A6 2.15006 0.00015 0.00003 0.00042 0.00045 2.15051 A7 2.16853 -0.00045 0.00005 -0.00130 -0.00125 2.16728 A8 2.11956 0.00034 -0.00002 0.00107 0.00106 2.12062 A9 1.99502 0.00011 -0.00004 0.00021 0.00017 1.99519 A10 2.16686 -0.00028 0.00001 -0.00001 0.00000 2.16686 A11 2.11997 0.00029 -0.00002 0.00088 0.00086 2.12082 A12 1.99628 -0.00001 0.00000 -0.00087 -0.00087 1.99541 D1 -0.00786 0.00000 0.00001 -0.00090 -0.00089 -0.00875 D2 -3.13456 -0.00003 0.00027 -0.00031 -0.00004 -3.13460 D3 3.12396 0.00012 -0.00009 0.00263 0.00253 3.12649 D4 -0.00274 0.00009 0.00017 0.00322 0.00339 0.00064 D5 -0.00549 0.00000 0.00011 -0.00125 -0.00114 -0.00663 D6 -3.13333 0.00000 0.00030 0.00065 0.00095 -3.13238 D7 3.12982 -0.00005 -0.00007 -0.00342 -0.00349 3.12633 D8 0.00198 -0.00004 0.00011 -0.00152 -0.00141 0.00057 D9 0.83048 -0.00007 0.00013 -0.00115 -0.00102 0.82945 D10 -2.32506 -0.00004 -0.00012 -0.00169 -0.00181 -2.32687 D11 -2.32399 -0.00007 -0.00005 -0.00292 -0.00297 -2.32695 D12 0.80366 -0.00004 -0.00029 -0.00346 -0.00375 0.79991 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.006158 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.866203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573177 4.792070 0.049748 2 1 0 -3.513813 3.794873 0.462610 3 1 0 -4.525256 5.006660 -0.412998 4 6 0 -0.553093 4.308665 0.550826 5 1 0 -0.860725 3.502762 -0.100534 6 1 0 0.404895 4.137031 1.019242 7 6 0 -1.277096 5.410387 0.750958 8 6 0 -2.575072 5.674216 0.110092 9 1 0 -0.930013 6.210294 1.411457 10 1 0 -2.672771 6.677845 -0.313328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.080109 1.805030 0.000000 4 C 3.099301 3.006265 4.146593 0.000000 5 H 3.007041 2.727881 3.973428 1.080919 0.000000 6 H 4.146572 3.972806 5.207106 1.080099 1.804990 7 C 2.479113 2.774155 3.473951 1.333426 2.130126 8 C 1.333431 2.130125 2.126610 2.479390 2.774628 9 H 3.294227 3.662048 4.207511 2.121072 3.101878 10 H 2.121015 3.101767 2.496897 3.294360 3.661958 6 7 8 9 10 6 H 0.000000 7 C 2.126619 0.000000 8 C 3.474147 1.471413 0.000000 9 H 2.496844 1.093882 2.164983 0.000000 10 H 4.207553 2.164963 1.093664 2.496136 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545923 -0.472738 0.106913 2 1 0 -1.232200 -1.390863 0.583364 3 1 0 -2.600480 -0.451035 -0.125626 4 6 0 1.546013 -0.472676 -0.106632 5 1 0 1.232972 -1.390220 -0.584653 6 1 0 2.600546 -0.450649 0.125935 7 6 0 0.717551 0.537044 0.161960 8 6 0 -0.717747 0.537125 -0.162045 9 1 0 1.071523 1.455238 0.639664 10 1 0 -1.071724 1.454998 -0.639862 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6956979 5.5428384 4.6118356 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5802400953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000052 0.000109 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464583015170E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328892 0.000237927 -0.000124306 2 1 0.000057060 -0.000037547 0.000091425 3 1 -0.000033778 -0.000037032 -0.000011830 4 6 -0.000213516 0.000351784 0.000045490 5 1 -0.000102223 -0.000032208 -0.000030573 6 1 0.000007569 -0.000059764 0.000034475 7 6 -0.000035613 -0.000142824 -0.000220243 8 6 0.000018937 -0.000328063 0.000225510 9 1 -0.000044246 -0.000016177 -0.000031017 10 1 0.000016919 0.000063903 0.000021071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351784 RMS 0.000143940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448291 RMS 0.000156947 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.39D-06 DEPred=-1.87D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-03 DXNew= 2.4000D+00 2.5027D-02 Trust test= 1.28D+00 RLast= 8.34D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00254 0.01564 0.01949 0.02224 0.02574 Eigenvalues --- 0.03853 0.04720 0.13482 0.14741 0.15997 Eigenvalues --- 0.16001 0.16093 0.16520 0.17367 0.22888 Eigenvalues --- 0.34708 0.36983 0.37099 0.37231 0.37232 Eigenvalues --- 0.37744 0.44111 0.54282 0.87091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.15488078D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40242 -0.36006 -0.03278 -0.00958 Iteration 1 RMS(Cart)= 0.00401591 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04264 0.00007 0.00015 0.00015 0.00030 2.04293 R2 2.04111 0.00003 -0.00010 -0.00006 -0.00016 2.04095 R3 2.51982 -0.00037 0.00004 -0.00043 -0.00039 2.51943 R4 2.04264 0.00007 0.00008 0.00006 0.00014 2.04278 R5 2.04109 0.00003 -0.00005 -0.00002 -0.00007 2.04102 R6 2.51981 -0.00039 0.00022 -0.00041 -0.00019 2.51962 R7 2.78057 -0.00045 -0.00003 -0.00006 -0.00009 2.78048 R8 2.06714 -0.00004 -0.00065 -0.00046 -0.00111 2.06602 R9 2.06673 0.00005 -0.00039 -0.00003 -0.00042 2.06631 A1 1.97723 0.00002 -0.00007 -0.00017 -0.00024 1.97699 A2 2.15547 -0.00013 -0.00013 -0.00024 -0.00038 2.15509 A3 2.15047 0.00011 0.00022 0.00040 0.00062 2.15109 A4 1.97717 0.00003 0.00001 -0.00002 -0.00001 1.97717 A5 2.15547 -0.00013 -0.00014 -0.00028 -0.00042 2.15505 A6 2.15051 0.00010 0.00013 0.00031 0.00043 2.15094 A7 2.16728 -0.00029 -0.00060 -0.00048 -0.00108 2.16620 A8 2.12062 0.00018 0.00047 0.00030 0.00077 2.12138 A9 1.99519 0.00011 0.00013 0.00019 0.00032 1.99551 A10 2.16686 -0.00024 0.00003 0.00025 0.00028 2.16714 A11 2.12082 0.00016 0.00040 0.00013 0.00053 2.12135 A12 1.99541 0.00009 -0.00042 -0.00040 -0.00083 1.99458 D1 -0.00875 0.00006 -0.00023 0.00117 0.00095 -0.00781 D2 -3.13460 0.00002 -0.00009 0.00230 0.00221 -3.13239 D3 3.12649 0.00003 0.00069 -0.00034 0.00035 3.12684 D4 0.00064 -0.00001 0.00082 0.00078 0.00161 0.00225 D5 -0.00663 0.00000 -0.00074 -0.00026 -0.00100 -0.00763 D6 -3.13238 -0.00006 -0.00009 -0.00149 -0.00157 -3.13396 D7 3.12633 0.00007 -0.00168 0.00153 -0.00015 3.12618 D8 0.00057 0.00001 -0.00102 0.00030 -0.00071 -0.00015 D9 0.82945 -0.00010 -0.00121 -0.00543 -0.00664 0.82282 D10 -2.32687 -0.00006 -0.00133 -0.00647 -0.00781 -2.33468 D11 -2.32695 -0.00004 -0.00182 -0.00428 -0.00610 -2.33305 D12 0.79991 0.00000 -0.00194 -0.00532 -0.00727 0.79264 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.009873 0.001800 NO RMS Displacement 0.004016 0.001200 NO Predicted change in Energy=-1.272378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.571519 4.791375 0.048289 2 1 0 -3.510207 3.793323 0.459207 3 1 0 -4.524145 5.004907 -0.413627 4 6 0 -0.554737 4.308492 0.551638 5 1 0 -0.865950 3.501216 -0.096436 6 1 0 0.403984 4.136052 1.018164 7 6 0 -1.276352 5.411907 0.750407 8 6 0 -2.575074 5.674933 0.110831 9 1 0 -0.927628 6.212691 1.407999 10 1 0 -2.674494 6.679909 -0.308400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.080027 1.804950 0.000000 4 C 3.096371 3.001458 4.144024 0.000000 5 H 3.000927 2.717750 3.967882 1.080995 0.000000 6 H 4.144241 3.968726 5.204939 1.080059 1.805016 7 C 2.479077 2.773936 3.474016 1.333327 2.129863 8 C 1.333225 2.129858 2.126703 2.478555 2.772925 9 H 3.295316 3.663777 4.208562 2.120937 3.101488 10 H 2.120953 3.101615 2.497582 3.294943 3.663311 6 7 8 9 10 6 H 0.000000 7 C 2.126741 0.000000 8 C 3.473643 1.471367 0.000000 9 H 2.497517 1.093293 2.164696 0.000000 10 H 4.208088 2.164186 1.093442 2.493162 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544677 -0.473216 0.106226 2 1 0 -1.229348 -1.392195 0.580321 3 1 0 -2.599524 -0.452281 -0.124678 4 6 0 1.544404 -0.473594 -0.106136 5 1 0 1.228399 -1.392523 -0.579697 6 1 0 2.599476 -0.452743 0.123897 7 6 0 0.718052 0.538173 0.160759 8 6 0 -0.717720 0.537855 -0.160920 9 1 0 1.073293 1.457038 0.634870 10 1 0 -1.072651 1.457396 -0.634294 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6679052 5.5523629 4.6141787 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5896878569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000145 0.000094 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464566217300E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143913 -0.000031160 -0.000056990 2 1 0.000048015 -0.000013556 0.000028943 3 1 -0.000053625 -0.000000742 -0.000031197 4 6 -0.000095981 0.000148219 0.000065733 5 1 -0.000046726 -0.000016399 -0.000055101 6 1 0.000021646 -0.000046910 0.000042600 7 6 -0.000200655 -0.000295567 -0.000319265 8 6 0.000146121 -0.000067513 0.000340445 9 1 0.000085177 0.000176023 0.000104278 10 1 -0.000047883 0.000147606 -0.000119444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340445 RMS 0.000133717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272906 RMS 0.000104095 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.68D-06 DEPred=-1.27D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.4000D+00 4.3795D-02 Trust test= 1.32D+00 RLast= 1.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.01612 0.02092 0.02136 0.02859 Eigenvalues --- 0.03964 0.04660 0.13047 0.14773 0.15993 Eigenvalues --- 0.16003 0.16056 0.16686 0.16959 0.23279 Eigenvalues --- 0.34419 0.36945 0.37091 0.37230 0.37233 Eigenvalues --- 0.38118 0.49637 0.56477 0.75358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.11576680D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31627 -0.02372 -0.28205 -0.00456 -0.00594 Iteration 1 RMS(Cart)= 0.00614602 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00003 0.00019 0.00007 0.00026 2.04319 R2 2.04095 0.00006 -0.00011 0.00005 -0.00006 2.04090 R3 2.51943 -0.00007 -0.00014 0.00001 -0.00013 2.51930 R4 2.04278 0.00006 0.00010 0.00006 0.00016 2.04294 R5 2.04102 0.00005 -0.00005 0.00005 0.00000 2.04101 R6 2.51962 -0.00014 0.00005 -0.00003 0.00002 2.51964 R7 2.78048 -0.00027 -0.00012 0.00005 -0.00007 2.78041 R8 2.06602 0.00022 -0.00076 0.00009 -0.00067 2.06536 R9 2.06631 0.00019 -0.00037 0.00026 -0.00010 2.06620 A1 1.97699 0.00003 -0.00013 -0.00009 -0.00021 1.97678 A2 2.15509 -0.00008 -0.00022 -0.00005 -0.00027 2.15482 A3 2.15109 0.00005 0.00035 0.00013 0.00048 2.15157 A4 1.97717 0.00001 0.00000 -0.00007 -0.00006 1.97710 A5 2.15505 -0.00007 -0.00024 -0.00007 -0.00031 2.15474 A6 2.15094 0.00006 0.00024 0.00013 0.00037 2.15131 A7 2.16620 -0.00013 -0.00076 0.00015 -0.00061 2.16559 A8 2.12138 0.00006 0.00057 -0.00012 0.00045 2.12184 A9 1.99551 0.00006 0.00019 -0.00004 0.00015 1.99565 A10 2.16714 -0.00025 0.00008 0.00017 0.00025 2.16738 A11 2.12135 0.00008 0.00044 -0.00023 0.00021 2.12157 A12 1.99458 0.00017 -0.00052 0.00008 -0.00044 1.99414 D1 -0.00781 0.00004 0.00005 0.00100 0.00105 -0.00676 D2 -3.13239 -0.00004 0.00045 -0.00062 -0.00017 -3.13257 D3 3.12684 0.00005 0.00090 0.00062 0.00152 3.12835 D4 0.00225 -0.00003 0.00130 -0.00101 0.00030 0.00255 D5 -0.00763 0.00003 -0.00078 0.00057 -0.00021 -0.00784 D6 -3.13396 -0.00001 -0.00052 0.00118 0.00065 -3.13331 D7 3.12618 0.00005 -0.00104 -0.00006 -0.00109 3.12509 D8 -0.00015 0.00002 -0.00078 0.00055 -0.00023 -0.00038 D9 0.82282 -0.00010 -0.00259 -0.00870 -0.01128 0.81153 D10 -2.33468 -0.00002 -0.00296 -0.00718 -0.01014 -2.34481 D11 -2.33305 -0.00006 -0.00282 -0.00927 -0.01209 -2.34514 D12 0.79264 0.00001 -0.00319 -0.00775 -0.01094 0.78170 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013121 0.001800 NO RMS Displacement 0.006144 0.001200 NO Predicted change in Energy=-1.083998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.569599 4.790414 0.046436 2 1 0 -3.505226 3.790513 0.452723 3 1 0 -4.522872 5.002931 -0.414539 4 6 0 -0.557169 4.307718 0.553460 5 1 0 -0.872795 3.498481 -0.090162 6 1 0 0.403118 4.135031 1.016655 7 6 0 -1.275517 5.413690 0.749900 8 6 0 -2.575599 5.676320 0.113016 9 1 0 -0.922919 6.216751 1.402038 10 1 0 -2.677544 6.682955 -0.301456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.079995 1.804911 0.000000 4 C 3.092702 2.994777 4.140911 0.000000 5 H 2.993410 2.703646 3.961269 1.081079 0.000000 6 H 4.141659 3.963820 5.202591 1.080057 1.805047 7 C 2.479143 2.773918 3.474185 1.333337 2.129768 8 C 1.333154 2.129759 2.126885 2.478128 2.771967 9 H 3.298032 3.668261 4.211054 2.120912 3.101316 10 H 2.120968 3.101623 2.498100 3.296760 3.666420 6 7 8 9 10 6 H 0.000000 7 C 2.126956 0.000000 8 C 3.473455 1.471329 0.000000 9 H 2.498090 1.092939 2.164485 0.000000 10 H 4.209492 2.163808 1.093387 2.489568 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543093 -0.474101 0.105203 2 1 0 -1.225366 -1.395011 0.574233 3 1 0 -2.598366 -0.454001 -0.123675 4 6 0 1.542450 -0.475019 -0.105103 5 1 0 1.222999 -1.395963 -0.572592 6 1 0 2.598492 -0.454757 0.120476 7 6 0 0.718684 0.539620 0.158911 8 6 0 -0.717974 0.539249 -0.158614 9 1 0 1.076573 1.460603 0.626054 10 1 0 -1.074729 1.460632 -0.626882 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6254556 5.5643935 4.6156419 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5974816011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000209 0.000087 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464552870590E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059576 -0.000195091 -0.000044324 2 1 0.000025688 0.000032520 0.000018339 3 1 -0.000058288 0.000036040 -0.000015183 4 6 -0.000012045 0.000094553 0.000011953 5 1 -0.000024637 -0.000013448 -0.000022787 6 1 -0.000002867 -0.000041908 0.000073121 7 6 -0.000275661 -0.000370439 -0.000415407 8 6 0.000239497 0.000024977 0.000301707 9 1 0.000156674 0.000256521 0.000224287 10 1 -0.000107937 0.000176274 -0.000131707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415407 RMS 0.000163678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372858 RMS 0.000105372 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.33D-06 DEPred=-1.08D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.4000D+00 6.7304D-02 Trust test= 1.23D+00 RLast= 2.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00117 0.01758 0.02039 0.02242 0.02738 Eigenvalues --- 0.04028 0.04553 0.13073 0.14943 0.15973 Eigenvalues --- 0.16002 0.16027 0.16740 0.17331 0.23554 Eigenvalues --- 0.32718 0.36891 0.37096 0.37230 0.37233 Eigenvalues --- 0.37895 0.49200 0.57195 0.79029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.10812625D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08542 -0.94820 -0.60028 0.42980 0.03327 Iteration 1 RMS(Cart)= 0.00956752 RMS(Int)= 0.00003535 Iteration 2 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04319 -0.00002 0.00016 -0.00001 0.00016 2.04335 R2 2.04090 0.00007 -0.00001 0.00011 0.00010 2.04100 R3 2.51930 0.00007 -0.00021 0.00030 0.00010 2.51939 R4 2.04294 0.00003 0.00010 0.00008 0.00018 2.04312 R5 2.04101 0.00004 0.00001 0.00009 0.00010 2.04111 R6 2.51964 -0.00006 -0.00023 0.00034 0.00011 2.51975 R7 2.78041 -0.00018 0.00004 -0.00067 -0.00063 2.77978 R8 2.06536 0.00037 -0.00025 0.00045 0.00021 2.06556 R9 2.06620 0.00022 0.00018 0.00022 0.00040 2.06660 A1 1.97678 0.00004 -0.00015 0.00003 -0.00012 1.97666 A2 2.15482 -0.00004 -0.00018 0.00001 -0.00017 2.15465 A3 2.15157 0.00000 0.00033 -0.00004 0.00029 2.15186 A4 1.97710 0.00001 -0.00004 -0.00008 -0.00012 1.97698 A5 2.15474 -0.00003 -0.00022 0.00003 -0.00018 2.15456 A6 2.15131 0.00002 0.00026 0.00005 0.00031 2.15162 A7 2.16559 -0.00002 -0.00023 0.00021 -0.00002 2.16557 A8 2.12184 -0.00003 0.00009 -0.00019 -0.00011 2.12173 A9 1.99565 0.00005 0.00014 0.00000 0.00014 1.99580 A10 2.16738 -0.00023 0.00025 -0.00028 -0.00003 2.16736 A11 2.12157 0.00001 -0.00011 -0.00020 -0.00031 2.12125 A12 1.99414 0.00022 -0.00012 0.00046 0.00034 1.99448 D1 -0.00676 0.00004 0.00152 -0.00114 0.00038 -0.00638 D2 -3.13257 -0.00001 -0.00027 0.00046 0.00019 -3.13238 D3 3.12835 0.00001 0.00105 -0.00080 0.00026 3.12861 D4 0.00255 -0.00004 -0.00074 0.00081 0.00007 0.00261 D5 -0.00784 0.00003 0.00026 0.00103 0.00129 -0.00655 D6 -3.13331 -0.00003 0.00002 0.00012 0.00014 -3.13317 D7 3.12509 0.00009 0.00083 0.00107 0.00190 3.12699 D8 -0.00038 0.00004 0.00059 0.00016 0.00075 0.00037 D9 0.81153 -0.00008 -0.01205 -0.00607 -0.01811 0.79342 D10 -2.34481 -0.00003 -0.01037 -0.00757 -0.01794 -2.36275 D11 -2.34514 -0.00002 -0.01182 -0.00522 -0.01704 -2.36218 D12 0.78170 0.00002 -0.01014 -0.00672 -0.01686 0.76483 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.020734 0.001800 NO RMS Displacement 0.009563 0.001200 NO Predicted change in Energy=-9.112238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.566491 4.788894 0.043523 2 1 0 -3.496892 3.786015 0.441751 3 1 0 -4.521654 5.000697 -0.413982 4 6 0 -0.560515 4.306403 0.555922 5 1 0 -0.881942 3.493880 -0.080813 6 1 0 0.400857 4.132885 1.016676 7 6 0 -1.274031 5.416407 0.747560 8 6 0 -2.576198 5.678596 0.115538 9 1 0 -0.915622 6.222781 1.392588 10 1 0 -2.683634 6.688246 -0.290692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081293 0.000000 3 H 1.080050 1.804957 0.000000 4 C 3.087271 2.984317 4.136832 0.000000 5 H 2.983173 2.682606 3.953353 1.081175 0.000000 6 H 4.137297 3.955162 5.199135 1.080111 1.805099 7 C 2.478873 2.773591 3.474053 1.333395 2.129800 8 C 1.333206 2.129778 2.127143 2.477868 2.771649 9 H 3.301986 3.674897 4.214339 2.120994 3.101442 10 H 2.121008 3.101742 2.498267 3.301146 3.673434 6 7 8 9 10 6 H 0.000000 7 C 2.127230 0.000000 8 C 3.473346 1.470997 0.000000 9 H 2.498418 1.093049 2.164372 0.000000 10 H 4.213451 2.163913 1.093599 2.485147 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540430 -0.475983 0.103628 2 1 0 -1.218484 -1.400193 0.563389 3 1 0 -2.596867 -0.456405 -0.120126 4 6 0 1.539882 -0.476737 -0.103539 5 1 0 1.216479 -1.400764 -0.562368 6 1 0 2.596800 -0.457446 0.118257 7 6 0 0.719256 0.541835 0.155353 8 6 0 -0.718577 0.541359 -0.155237 9 1 0 1.081050 1.465900 0.613573 10 1 0 -1.079769 1.466064 -0.613952 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5606381 5.5824369 4.6173624 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6069847655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000316 -0.000023 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464533738634E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019470 -0.000242291 -0.000041514 2 1 0.000002508 0.000062096 0.000007032 3 1 -0.000017502 0.000047306 -0.000003144 4 6 0.000034630 0.000021030 0.000026073 5 1 0.000008638 0.000013389 -0.000005380 6 1 -0.000021045 0.000001416 0.000035500 7 6 -0.000167637 -0.000364439 -0.000266574 8 6 0.000118687 0.000180547 0.000158537 9 1 0.000172173 0.000204120 0.000187749 10 1 -0.000110983 0.000076826 -0.000098280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364439 RMS 0.000130360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317834 RMS 0.000082041 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.91D-06 DEPred=-9.11D-07 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4000D+00 1.0530D-01 Trust test= 2.10D+00 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00084 0.01780 0.02027 0.02185 0.02624 Eigenvalues --- 0.03963 0.04571 0.13433 0.15209 0.15887 Eigenvalues --- 0.16003 0.16012 0.16790 0.18511 0.23112 Eigenvalues --- 0.31052 0.36772 0.37094 0.37230 0.37234 Eigenvalues --- 0.37871 0.43855 0.55440 0.86241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.94335020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70742 -0.32834 -0.88251 0.15085 0.35258 Iteration 1 RMS(Cart)= 0.00747822 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 -0.00005 -0.00005 -0.00010 -0.00015 2.04320 R2 2.04100 0.00003 0.00018 -0.00007 0.00011 2.04111 R3 2.51939 0.00012 0.00026 0.00000 0.00026 2.51965 R4 2.04312 -0.00001 0.00006 -0.00006 0.00000 2.04312 R5 2.04111 0.00000 0.00012 -0.00009 0.00003 2.04114 R6 2.51975 -0.00003 0.00007 -0.00007 0.00000 2.51975 R7 2.77978 0.00004 -0.00024 -0.00003 -0.00027 2.77951 R8 2.06556 0.00032 0.00086 0.00018 0.00104 2.06661 R9 2.06660 0.00012 0.00067 -0.00021 0.00046 2.06706 A1 1.97666 0.00004 0.00004 0.00015 0.00019 1.97685 A2 2.15465 0.00000 0.00009 0.00001 0.00011 2.15475 A3 2.15186 -0.00004 -0.00013 -0.00017 -0.00030 2.15156 A4 1.97698 0.00001 -0.00009 0.00008 0.00000 1.97698 A5 2.15456 0.00001 0.00011 0.00004 0.00015 2.15471 A6 2.15162 -0.00002 -0.00002 -0.00012 -0.00014 2.15148 A7 2.16557 0.00008 0.00074 0.00015 0.00089 2.16646 A8 2.12173 -0.00011 -0.00066 -0.00045 -0.00111 2.12062 A9 1.99580 0.00003 -0.00006 0.00029 0.00023 1.99603 A10 2.16736 -0.00013 -0.00007 -0.00024 -0.00031 2.16705 A11 2.12125 -0.00005 -0.00071 -0.00022 -0.00093 2.12032 A12 1.99448 0.00019 0.00080 0.00045 0.00125 1.99573 D1 -0.00638 0.00004 0.00051 0.00076 0.00126 -0.00511 D2 -3.13238 0.00000 -0.00103 0.00112 0.00009 -3.13228 D3 3.12861 0.00000 -0.00031 0.00063 0.00032 3.12893 D4 0.00261 -0.00003 -0.00184 0.00099 -0.00085 0.00176 D5 -0.00655 0.00002 0.00174 -0.00020 0.00154 -0.00501 D6 -3.13317 0.00000 0.00080 0.00032 0.00112 -3.13204 D7 3.12699 0.00004 0.00224 -0.00052 0.00172 3.12871 D8 0.00037 0.00002 0.00130 0.00000 0.00130 0.00167 D9 0.79342 -0.00003 -0.01339 -0.00144 -0.01483 0.77859 D10 -2.36275 0.00000 -0.01197 -0.00179 -0.01375 -2.37651 D11 -2.36218 -0.00002 -0.01252 -0.00193 -0.01445 -2.37663 D12 0.76483 0.00001 -0.01110 -0.00228 -0.01337 0.75146 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.016736 0.001800 NO RMS Displacement 0.007475 0.001200 NO Predicted change in Energy=-5.567389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.564325 4.787711 0.041101 2 1 0 -3.490934 3.782656 0.432895 3 1 0 -4.520932 4.999612 -0.413469 4 6 0 -0.562846 4.305157 0.557952 5 1 0 -0.887965 3.489961 -0.073470 6 1 0 0.399259 4.131710 1.017232 7 6 0 -1.272977 5.418024 0.745515 8 6 0 -2.576977 5.680498 0.117736 9 1 0 -0.909075 6.227149 1.384933 10 1 0 -2.689351 6.692324 -0.282354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080108 1.805051 0.000000 4 C 3.083645 2.976968 4.134291 0.000000 5 H 2.976607 2.667869 3.948810 1.081175 0.000000 6 H 4.134388 3.949289 5.196964 1.080124 1.805108 7 C 2.478662 2.773354 3.473834 1.333393 2.129882 8 C 1.333341 2.129894 2.127145 2.478321 2.772684 9 H 3.305786 3.680750 4.217418 2.120808 3.101546 10 H 2.120790 3.101658 2.497429 3.305556 3.680184 6 7 8 9 10 6 H 0.000000 7 C 2.127159 0.000000 8 C 3.473588 1.470855 0.000000 9 H 2.497560 1.093602 2.164836 0.000000 10 H 4.217248 2.164826 1.093842 2.483066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538514 -0.477649 0.102268 2 1 0 -1.213476 -1.404293 0.554713 3 1 0 -2.595875 -0.457980 -0.117354 4 6 0 1.538341 -0.477880 -0.102253 5 1 0 1.212835 -1.404370 -0.554582 6 1 0 2.595803 -0.458422 0.116983 7 6 0 0.719585 0.543253 0.152429 8 6 0 -0.719348 0.543103 -0.152348 9 1 0 1.085128 1.470072 0.603371 10 1 0 -1.084797 1.470038 -0.603709 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157185 5.5943677 4.6173207 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108321178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000241 -0.000085 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523143281E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043915 -0.000116305 0.000001178 2 1 -0.000002396 0.000029262 0.000000450 3 1 0.000004414 0.000020607 -0.000001584 4 6 0.000038770 -0.000045147 -0.000005214 5 1 0.000006279 0.000006826 0.000007854 6 1 -0.000008272 0.000010956 0.000005636 7 6 -0.000093722 -0.000040453 -0.000065004 8 6 0.000077976 0.000128558 0.000004688 9 1 0.000045891 0.000035388 0.000049197 10 1 -0.000025026 -0.000029694 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128558 RMS 0.000046645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075506 RMS 0.000026469 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.06D-06 DEPred=-5.57D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5583D-02 Trust test= 1.90D+00 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00095 0.01793 0.02026 0.02227 0.02544 Eigenvalues --- 0.03846 0.04629 0.13262 0.14547 0.15443 Eigenvalues --- 0.16006 0.16011 0.16416 0.16824 0.20929 Eigenvalues --- 0.31074 0.36065 0.37111 0.37229 0.37235 Eigenvalues --- 0.37660 0.39141 0.54364 0.83930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.28499231D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20645 -0.24507 -0.12530 0.17027 -0.00635 Iteration 1 RMS(Cart)= 0.00032712 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 -0.00003 -0.00008 -0.00003 -0.00011 2.04309 R2 2.04111 0.00000 0.00003 -0.00001 0.00002 2.04113 R3 2.51965 0.00008 0.00007 0.00008 0.00015 2.51980 R4 2.04312 -0.00001 -0.00003 -0.00001 -0.00005 2.04308 R5 2.04114 -0.00001 0.00000 -0.00001 -0.00001 2.04113 R6 2.51975 0.00004 -0.00001 0.00007 0.00006 2.51981 R7 2.77951 -0.00001 -0.00002 -0.00013 -0.00015 2.77937 R8 2.06661 0.00007 0.00031 -0.00001 0.00030 2.06691 R9 2.06706 -0.00003 0.00009 -0.00014 -0.00005 2.06701 A1 1.97685 0.00002 0.00008 0.00007 0.00015 1.97700 A2 2.15475 0.00001 0.00007 0.00000 0.00007 2.15483 A3 2.15156 -0.00003 -0.00015 -0.00007 -0.00022 2.15134 A4 1.97698 0.00001 0.00001 0.00004 0.00005 1.97703 A5 2.15471 0.00001 0.00009 0.00002 0.00010 2.15481 A6 2.15148 -0.00002 -0.00010 -0.00006 -0.00016 2.15132 A7 2.16646 0.00004 0.00028 0.00000 0.00028 2.16674 A8 2.12062 -0.00005 -0.00029 -0.00009 -0.00038 2.12023 A9 1.99603 0.00001 0.00002 0.00009 0.00011 1.99613 A10 2.16705 -0.00003 -0.00010 -0.00010 -0.00021 2.16684 A11 2.12032 -0.00001 -0.00021 0.00003 -0.00018 2.12014 A12 1.99573 0.00005 0.00031 0.00008 0.00039 1.99612 D1 -0.00511 0.00001 0.00008 0.00019 0.00027 -0.00485 D2 -3.13228 0.00001 0.00005 0.00013 0.00019 -3.13210 D3 3.12893 0.00000 -0.00019 0.00014 -0.00005 3.12888 D4 0.00176 0.00000 -0.00022 0.00008 -0.00013 0.00163 D5 -0.00501 0.00000 0.00030 -0.00007 0.00022 -0.00479 D6 -3.13204 0.00000 0.00011 -0.00008 0.00003 -3.13202 D7 3.12871 0.00001 0.00046 -0.00015 0.00031 3.12902 D8 0.00167 0.00000 0.00027 -0.00016 0.00012 0.00179 D9 0.77859 0.00000 -0.00055 -0.00009 -0.00065 0.77794 D10 -2.37651 0.00000 -0.00053 -0.00004 -0.00058 -2.37708 D11 -2.37663 0.00000 -0.00038 -0.00009 -0.00047 -2.37710 D12 0.75146 0.00000 -0.00036 -0.00004 -0.00040 0.75106 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-4.914688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3333 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4709 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0936 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2651 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4583 -DE/DX = 0.0 ! ! A3 A(3,1,8) 123.2753 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2725 -DE/DX = 0.0 ! ! A5 A(5,4,7) 123.4557 -DE/DX = 0.0 ! ! A6 A(6,4,7) 123.2705 -DE/DX = 0.0 ! ! A7 A(4,7,8) 124.1289 -DE/DX = 0.0 ! ! A8 A(4,7,9) 121.5025 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3639 -DE/DX = 0.0 ! ! A10 A(1,8,7) 124.1628 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.4855 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3471 -DE/DX = 0.0 ! ! D1 D(2,1,8,7) -0.293 -DE/DX = 0.0 ! ! D2 D(2,1,8,10) -179.4667 -DE/DX = 0.0 ! ! D3 D(3,1,8,7) 179.2746 -DE/DX = 0.0 ! ! D4 D(3,1,8,10) 0.101 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -0.287 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -179.4529 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) 179.2619 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) 0.0959 -DE/DX = 0.0 ! ! D9 D(4,7,8,1) 44.6096 -DE/DX = 0.0 ! ! D10 D(4,7,8,10) -136.1639 -DE/DX = 0.0 ! ! D11 D(9,7,8,1) -136.171 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) 43.0555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.564325 4.787711 0.041101 2 1 0 -3.490934 3.782656 0.432895 3 1 0 -4.520932 4.999612 -0.413469 4 6 0 -0.562846 4.305157 0.557952 5 1 0 -0.887965 3.489961 -0.073470 6 1 0 0.399259 4.131710 1.017232 7 6 0 -1.272977 5.418024 0.745515 8 6 0 -2.576977 5.680498 0.117736 9 1 0 -0.909075 6.227149 1.384933 10 1 0 -2.689351 6.692324 -0.282354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080108 1.805051 0.000000 4 C 3.083645 2.976968 4.134291 0.000000 5 H 2.976607 2.667869 3.948810 1.081175 0.000000 6 H 4.134388 3.949289 5.196964 1.080124 1.805108 7 C 2.478662 2.773354 3.473834 1.333393 2.129882 8 C 1.333341 2.129894 2.127145 2.478321 2.772684 9 H 3.305786 3.680750 4.217418 2.120808 3.101546 10 H 2.120790 3.101658 2.497429 3.305556 3.680184 6 7 8 9 10 6 H 0.000000 7 C 2.127159 0.000000 8 C 3.473588 1.470855 0.000000 9 H 2.497560 1.093602 2.164836 0.000000 10 H 4.217248 2.164826 1.093842 2.483066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538514 -0.477649 0.102268 2 1 0 -1.213476 -1.404293 0.554713 3 1 0 -2.595875 -0.457980 -0.117354 4 6 0 1.538341 -0.477880 -0.102253 5 1 0 1.212835 -1.404370 -0.554582 6 1 0 2.595803 -0.458422 0.116983 7 6 0 0.719585 0.543253 0.152429 8 6 0 -0.719348 0.543103 -0.152348 9 1 0 1.085128 1.470072 0.603371 10 1 0 -1.084797 1.470038 -0.603709 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157185 5.5943677 4.6173207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53674 -0.47186 -0.43496 -0.41332 Alpha occ. eigenvalues -- -0.35903 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15995 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68313 -0.61421 1 1 C 1S 0.36774 0.47770 0.37300 -0.22780 0.04127 2 1PX 0.11689 0.02862 -0.10601 0.12975 -0.34807 3 1PY 0.10334 0.09705 -0.13102 0.29618 0.14102 4 1PZ -0.02205 -0.02768 0.01881 -0.11766 -0.09475 5 2 H 1S 0.14532 0.17420 0.22747 -0.26514 -0.14761 6 3 H 1S 0.12211 0.21096 0.22881 -0.17481 0.25322 7 4 C 1S 0.36786 -0.47748 0.37324 0.22766 0.04144 8 1PX -0.11687 0.02856 0.10602 0.12933 0.34837 9 1PY 0.10340 -0.09706 -0.13106 -0.29621 0.14058 10 1PZ 0.02205 -0.02765 -0.01885 -0.11771 0.09452 11 5 H 1S 0.14539 -0.17411 0.22759 0.26512 -0.14737 12 6 H 1S 0.12215 -0.21087 0.22894 0.17456 0.25344 13 7 C 1S 0.50843 -0.32404 -0.28400 -0.30963 -0.00236 14 1PX -0.05418 -0.22623 0.23244 -0.14609 0.29102 15 1PY -0.08925 0.10311 -0.23139 -0.13406 0.30512 16 1PZ -0.03975 0.01372 -0.01216 -0.12965 0.11788 17 8 C 1S 0.50837 0.32409 -0.28399 0.30970 -0.00219 18 1PX 0.05421 -0.22637 -0.23242 -0.14574 -0.29111 19 1PY -0.08920 -0.10316 -0.23130 0.13384 0.30512 20 1PZ 0.03973 0.01371 0.01214 -0.12959 -0.11805 21 9 H 1S 0.18141 -0.13797 -0.19882 -0.27767 0.26561 22 10 H 1S 0.18134 0.13795 -0.19875 0.27745 0.26573 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53674 -0.47186 -0.43496 -0.41332 1 1 C 1S -0.01893 0.01252 -0.01536 0.00807 -0.04580 2 1PX 0.15693 0.44829 0.19204 0.31097 -0.14265 3 1PY 0.40266 0.07105 -0.38438 -0.11607 0.06714 4 1PZ -0.16556 0.15147 0.08623 0.12703 0.42756 5 2 H 1S -0.27087 0.09274 0.31050 0.21720 0.04675 6 3 H 1S -0.09559 -0.32541 -0.17125 -0.27264 0.01809 7 4 C 1S -0.01896 -0.01248 0.01533 0.00806 0.04586 8 1PX -0.15575 0.44843 0.19266 -0.31069 -0.14308 9 1PY 0.40274 -0.07214 0.38442 -0.11542 -0.06723 10 1PZ 0.16597 0.15089 0.08622 -0.12767 0.42729 11 5 H 1S -0.27117 -0.09203 -0.31071 0.21700 -0.04633 12 6 H 1S -0.09484 0.32545 0.17163 -0.27248 -0.01859 13 7 C 1S 0.00864 -0.05352 -0.08173 -0.05081 -0.02550 14 1PX 0.31061 -0.04435 0.06012 0.40084 -0.08515 15 1PY -0.30595 0.24173 -0.20659 0.14862 -0.32665 16 1PZ 0.00013 0.24789 -0.25007 0.11064 0.38975 17 8 C 1S 0.00873 0.05353 0.08181 -0.05079 0.02541 18 1PX -0.31066 -0.04382 0.06072 -0.40057 -0.08594 19 1PY -0.30636 -0.24103 0.20650 0.14836 0.32711 20 1PZ 0.00041 0.24795 -0.24995 -0.11192 0.38951 21 9 H 1S -0.11265 0.17863 -0.25739 0.23381 -0.14520 22 10 H 1S -0.11301 -0.17836 0.25720 0.23397 0.14569 11 12 13 14 15 O V V V V Eigenvalues -- -0.35903 0.01946 0.06359 0.15995 0.19576 1 1 C 1S -0.02274 0.02403 0.03299 -0.00380 -0.08161 2 1PX 0.07059 -0.07674 0.10643 0.13591 -0.01739 3 1PY -0.23492 0.23131 -0.13227 -0.00113 -0.29756 4 1PZ -0.49361 0.48037 -0.41001 0.03074 0.09062 5 2 H 1S 0.00858 0.00154 0.00262 -0.09545 -0.25193 6 3 H 1S 0.01039 -0.00734 -0.01032 0.21664 0.08783 7 4 C 1S -0.02270 -0.02399 0.03305 0.00360 -0.08181 8 1PX -0.07049 -0.07669 -0.10632 0.13605 0.01726 9 1PY -0.23482 -0.23130 -0.13211 0.00082 -0.29735 10 1PZ 0.49371 0.48057 0.40989 0.03064 -0.09048 11 5 H 1S 0.00854 -0.00158 0.00260 0.09537 -0.25149 12 6 H 1S 0.01042 0.00734 -0.01036 -0.21657 0.08799 13 7 C 1S 0.00548 0.00901 -0.00689 -0.27180 -0.03569 14 1PX -0.07229 0.08612 0.09143 0.57619 0.04500 15 1PY -0.11073 0.16882 0.21618 0.02102 -0.35004 16 1PZ 0.41750 -0.41352 -0.49306 0.12136 -0.20114 17 8 C 1S 0.00551 -0.00901 -0.00689 0.27192 -0.03659 18 1PX 0.07233 0.08617 -0.09154 0.57603 -0.04550 19 1PY -0.11078 -0.16887 0.21637 -0.02133 -0.35076 20 1PZ -0.41740 -0.41331 0.49313 0.12164 0.20138 21 9 H 1S 0.06053 0.04696 -0.06009 -0.05912 0.39766 22 10 H 1S 0.06059 -0.04699 -0.06012 0.05940 0.39888 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21754 0.23287 0.23334 1 1 C 1S -0.07956 0.19038 0.09263 0.17396 0.40818 2 1PX -0.07994 0.22575 0.44294 -0.37005 -0.12193 3 1PY 0.18255 0.36033 0.12792 0.07854 0.09291 4 1PZ -0.10795 -0.11598 0.04428 -0.10391 -0.05752 5 2 H 1S 0.30268 0.13345 -0.13325 0.08548 -0.14991 6 3 H 1S -0.04525 0.02282 0.34983 -0.45686 -0.39586 7 4 C 1S 0.07896 -0.19083 0.09206 -0.18068 0.40622 8 1PX -0.07890 0.22761 -0.44215 -0.37140 0.11657 9 1PY -0.18394 -0.36088 0.12582 -0.07835 0.09137 10 1PZ -0.10820 -0.11574 -0.04503 -0.10387 0.05575 11 5 H 1S -0.30314 -0.13267 -0.13485 -0.08130 -0.15194 12 6 H 1S 0.04474 -0.02442 0.34983 0.46251 -0.38953 13 7 C 1S -0.24400 0.39191 -0.26578 -0.04161 -0.23247 14 1PX 0.04894 0.15221 -0.17543 0.22353 -0.20343 15 1PY -0.29960 -0.22482 0.14593 0.11988 0.04010 16 1PZ -0.07893 -0.03261 0.04456 0.08811 -0.00798 17 8 C 1S 0.24494 -0.39067 -0.26683 0.04424 -0.23166 18 1PX 0.04811 0.15146 0.17649 0.22102 0.20680 19 1PY 0.29842 0.22417 0.14763 -0.12102 0.03815 20 1PZ -0.07852 -0.03246 -0.04485 0.08850 0.00937 21 9 H 1S 0.43678 -0.15179 0.10863 -0.15022 0.18256 22 10 H 1S -0.43648 0.15113 0.10821 0.14864 0.18470 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20280 0.37804 2 1PX -0.07751 0.06658 3 1PY 0.30186 -0.14845 4 1PZ -0.14603 0.06843 5 2 H 1S 0.42547 -0.40782 6 3 H 1S 0.02615 -0.16898 7 4 C 1S -0.20084 -0.37802 8 1PX 0.07899 0.06690 9 1PY 0.30162 0.14936 10 1PZ 0.14618 0.06888 11 5 H 1S 0.42441 0.40871 12 6 H 1S 0.02368 0.16862 13 7 C 1S -0.17905 -0.01392 14 1PX -0.11271 0.02069 15 1PY -0.15724 -0.28375 16 1PZ -0.10956 -0.08077 17 8 C 1S -0.17904 0.01291 18 1PX 0.11161 0.02142 19 1PY -0.15733 0.28326 20 1PZ 0.10939 -0.08044 21 9 H 1S 0.27986 0.20819 22 10 H 1S 0.27941 -0.20692 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11918 2 1PX -0.03936 1.09643 3 1PY -0.05131 -0.04587 1.06595 4 1PZ 0.00991 0.02899 -0.02954 1.04962 5 2 H 1S 0.55350 0.27001 -0.68628 0.34089 0.84622 6 3 H 1S 0.55681 -0.79032 0.04336 -0.17582 -0.00045 7 4 C 1S -0.01059 -0.01277 0.01822 0.03164 0.00229 8 1PX 0.01276 0.00769 0.00468 0.00007 -0.00957 9 1PY 0.01821 -0.00471 0.04771 0.09504 -0.00111 10 1PZ -0.03164 0.00010 -0.09506 -0.13919 0.00729 11 5 H 1S 0.00229 0.00958 -0.00111 -0.00727 0.01503 12 6 H 1S 0.00386 0.00206 -0.00701 -0.01002 -0.00280 13 7 C 1S -0.00453 -0.01840 0.00050 -0.01515 -0.01916 14 1PX 0.01083 0.02880 0.00663 -0.00263 0.02850 15 1PY 0.00786 -0.00175 -0.01072 -0.03009 0.00014 16 1PZ 0.00458 0.02117 0.01215 -0.01014 0.00393 17 8 C 1S 0.32549 0.32360 0.38958 -0.09269 0.00429 18 1PX -0.30051 -0.11404 -0.39590 -0.05574 0.01145 19 1PY -0.39582 -0.40503 -0.19071 0.40243 0.01449 20 1PZ 0.09604 -0.05717 0.39974 0.79939 -0.00340 21 9 H 1S 0.03268 0.04103 0.00356 -0.07033 0.00638 22 10 H 1S -0.00798 -0.00465 -0.02168 0.01319 0.08893 6 7 8 9 10 6 3 H 1S 0.85115 7 4 C 1S 0.00386 1.11920 8 1PX -0.00205 0.03933 1.09648 9 1PY -0.00700 -0.05134 0.04586 1.06591 10 1PZ 0.01000 -0.00990 0.02898 0.02952 1.04955 11 5 H 1S -0.00280 0.55353 -0.27035 -0.68619 -0.34075 12 6 H 1S 0.00861 0.55679 0.79041 0.04314 0.17554 13 7 C 1S 0.05261 0.32544 -0.32339 0.38969 0.09272 14 1PX -0.07812 0.30040 -0.11389 0.39583 -0.05565 15 1PY -0.00601 -0.39592 0.40484 -0.19113 -0.40235 16 1PZ -0.01771 -0.09597 -0.05713 -0.39970 0.79956 17 8 C 1S -0.01425 -0.00453 0.01838 0.00050 0.01515 18 1PX -0.00118 -0.01081 0.02876 -0.00661 -0.00267 19 1PY 0.00991 0.00785 0.00178 -0.01072 0.03011 20 1PZ -0.00284 -0.00459 0.02117 -0.01217 -0.01012 21 9 H 1S -0.01134 -0.00798 0.00465 -0.02169 -0.01319 22 10 H 1S -0.02234 0.03268 -0.04101 0.00357 0.07037 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S -0.00046 0.85115 13 7 C 1S 0.00428 -0.01423 1.10585 14 1PX -0.01144 0.00118 0.01170 0.97877 15 1PY 0.01449 0.00992 0.05837 0.02666 1.03796 16 1PZ 0.00338 0.00282 0.02514 0.00893 0.03114 17 8 C 1S -0.01917 0.05262 0.26140 -0.46084 -0.02304 18 1PX -0.02851 0.07810 0.46075 -0.63710 -0.02250 19 1PY 0.00012 -0.00601 -0.02300 0.02244 0.09255 20 1PZ -0.00395 0.01773 0.10668 -0.18321 -0.01957 21 9 H 1S 0.08890 -0.02231 0.56283 0.27271 0.68030 22 10 H 1S 0.00639 -0.01135 -0.02062 0.02968 0.01343 16 17 18 19 20 16 1PZ 0.99013 17 8 C 1S -0.10664 1.10586 18 1PX -0.18312 -0.01166 0.97876 19 1PY 0.01957 0.05835 -0.02666 1.03798 20 1PZ 0.18095 -0.02514 0.00896 -0.03117 0.99013 21 9 H 1S 0.32761 -0.02063 -0.02967 0.01343 0.01623 22 10 H 1S -0.01625 0.56269 -0.27263 0.68032 -0.32786 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00238 0.85878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11918 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06595 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85115 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.09648 9 1PY 0.00000 0.00000 0.00000 1.06591 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S 0.00000 0.85115 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97877 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03796 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99013 17 8 C 1S 0.00000 1.10586 18 1PX 0.00000 0.00000 0.97876 19 1PY 0.00000 0.00000 0.00000 1.03798 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85877 22 10 H 1S 0.00000 0.85878 Gross orbital populations: 1 1 1 C 1S 1.11918 2 1PX 1.09643 3 1PY 1.06595 4 1PZ 1.04962 5 2 H 1S 0.84622 6 3 H 1S 0.85115 7 4 C 1S 1.11920 8 1PX 1.09648 9 1PY 1.06591 10 1PZ 1.04955 11 5 H 1S 0.84622 12 6 H 1S 0.85115 13 7 C 1S 1.10585 14 1PX 0.97877 15 1PY 1.03796 16 1PZ 0.99013 17 8 C 1S 1.10586 18 1PX 0.97876 19 1PY 1.03798 20 1PZ 0.99013 21 9 H 1S 0.85877 22 10 H 1S 0.85878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331165 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846218 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851154 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112703 0.000000 0.000000 0.000000 8 C 0.000000 4.112721 0.000000 0.000000 9 H 0.000000 0.000000 0.858772 0.000000 10 H 0.000000 0.000000 0.000000 0.858775 Mulliken charges: 1 1 C -0.331165 2 H 0.153782 3 H 0.148854 4 C -0.331129 5 H 0.153784 6 H 0.148846 7 C -0.112703 8 C -0.112721 9 H 0.141228 10 H 0.141225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028529 4 C -0.028500 7 C 0.028525 8 C 0.028504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1424 Z= -0.0005 Tot= 0.1424 N-N= 7.061083211777D+01 E-N=-1.143419798985D+02 KE=-1.311234774908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034321 -1.013628 2 O -0.942011 -0.919934 3 O -0.802827 -0.789250 4 O -0.683130 -0.673585 5 O -0.614209 -0.577695 6 O -0.544824 -0.475391 7 O -0.536738 -0.498309 8 O -0.471856 -0.460878 9 O -0.434956 -0.423326 10 O -0.413317 -0.383736 11 O -0.359026 -0.340444 12 V 0.019462 -0.241436 13 V 0.063588 -0.213475 14 V 0.159954 -0.164524 15 V 0.195760 -0.190189 16 V 0.210842 -0.215543 17 V 0.214474 -0.145380 18 V 0.217542 -0.160754 19 V 0.232867 -0.178389 20 V 0.233337 -0.205502 21 V 0.235892 -0.192346 22 V 0.242624 -0.194993 Total kinetic energy from orbitals=-1.311234774908D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C4H6|CMM314|17-Oct-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.5643247343,4.7877114557,0.0411014 344|H,-3.490933573,3.782656249,0.4328947516|H,-4.5209319578,4.99961224 9,-0.41346881|C,-0.5628464446,4.3051573893,0.5579515692|H,-0.887964570 5,3.4899608683,-0.073469511|H,0.3992586442,4.1317102793,1.017232295|C, -1.272976789,5.4180236166,0.745515224|C,-2.5769765482,5.6804983379,0.1 177356344|H,-0.9090745968,6.2271492072,1.3849333345|H,-2.68935102,6.69 23240477,-0.282353782||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=4.097e-009|RMSF=4.664e-005|Dipole=0.0076772,0.055039,0.0070535|P G=C01 [X(C4H6)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 17:16:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5643247343,4.7877114557,0.0411014344 H,0,-3.490933573,3.782656249,0.4328947516 H,0,-4.5209319578,4.999612249,-0.41346881 C,0,-0.5628464446,4.3051573893,0.5579515692 H,0,-0.8879645705,3.4899608683,-0.073469511 H,0,0.3992586442,4.1317102793,1.017232295 C,0,-1.272976789,5.4180236166,0.745515224 C,0,-2.5769765482,5.6804983379,0.1177356344 H,0,-0.9090745968,6.2271492072,1.3849333345 H,0,-2.68935102,6.6923240477,-0.282353782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0812 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4709 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2651 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.4583 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 123.2753 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.2725 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 123.4557 calculate D2E/DX2 analytically ! ! A6 A(6,4,7) 123.2705 calculate D2E/DX2 analytically ! ! A7 A(4,7,8) 124.1289 calculate D2E/DX2 analytically ! ! A8 A(4,7,9) 121.5025 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.3639 calculate D2E/DX2 analytically ! ! A10 A(1,8,7) 124.1628 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 121.4855 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 114.3471 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,7) -0.293 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,10) -179.4667 calculate D2E/DX2 analytically ! ! D3 D(3,1,8,7) 179.2746 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,10) 0.101 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) -0.287 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) -179.4529 calculate D2E/DX2 analytically ! ! D7 D(6,4,7,8) 179.2619 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,9) 0.0959 calculate D2E/DX2 analytically ! ! D9 D(4,7,8,1) 44.6096 calculate D2E/DX2 analytically ! ! D10 D(4,7,8,10) -136.1639 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,1) -136.171 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,10) 43.0555 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 -3.564325 4.787711 0.041101 2 1 0 -3.490934 3.782656 0.432895 3 1 0 -4.520932 4.999612 -0.413469 4 6 0 -0.562846 4.305157 0.557952 5 1 0 -0.887965 3.489961 -0.073470 6 1 0 0.399259 4.131710 1.017232 7 6 0 -1.272977 5.418024 0.745515 8 6 0 -2.576977 5.680498 0.117736 9 1 0 -0.909075 6.227149 1.384933 10 1 0 -2.689351 6.692324 -0.282354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080108 1.805051 0.000000 4 C 3.083645 2.976968 4.134291 0.000000 5 H 2.976607 2.667869 3.948810 1.081175 0.000000 6 H 4.134388 3.949289 5.196964 1.080124 1.805108 7 C 2.478662 2.773354 3.473834 1.333393 2.129882 8 C 1.333341 2.129894 2.127145 2.478321 2.772684 9 H 3.305786 3.680750 4.217418 2.120808 3.101546 10 H 2.120790 3.101658 2.497429 3.305556 3.680184 6 7 8 9 10 6 H 0.000000 7 C 2.127159 0.000000 8 C 3.473588 1.470855 0.000000 9 H 2.497560 1.093602 2.164836 0.000000 10 H 4.217248 2.164826 1.093842 2.483066 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538514 -0.477649 0.102268 2 1 0 -1.213476 -1.404293 0.554713 3 1 0 -2.595875 -0.457980 -0.117354 4 6 0 1.538341 -0.477880 -0.102253 5 1 0 1.212835 -1.404370 -0.554582 6 1 0 2.595803 -0.458422 0.116983 7 6 0 0.719585 0.543253 0.152429 8 6 0 -0.719348 0.543103 -0.152348 9 1 0 1.085128 1.470072 0.603371 10 1 0 -1.084797 1.470038 -0.603709 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157185 5.5943677 4.6173207 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907370140229 -0.902626691568 0.193258876332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.293137281301 -2.653728752559 1.048256495168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905493256507 -0.865456805123 -0.221766504588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.907042769994 -0.903062555354 -0.193230263259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.291926442550 -2.653875440376 -1.048008472032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.905356495919 -0.866292661166 0.221064909650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.359818205153 1.026598829940 0.288048795334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.359370213402 1.026315417874 -0.287895262892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.050593955727 2.778033561565 1.140206179318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.049970085489 2.777970092311 -1.140845480609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108321178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\yr3 comp lab\butadiene_opt+fre_ pm6_UPDATED.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523143282E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.76D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=8.97D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53674 -0.47186 -0.43496 -0.41332 Alpha occ. eigenvalues -- -0.35903 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15995 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80283 -0.68313 -0.61421 1 1 C 1S 0.36774 0.47770 0.37300 -0.22780 0.04127 2 1PX 0.11689 0.02862 -0.10601 0.12975 -0.34807 3 1PY 0.10334 0.09705 -0.13102 0.29618 0.14102 4 1PZ -0.02205 -0.02768 0.01881 -0.11766 -0.09475 5 2 H 1S 0.14532 0.17420 0.22747 -0.26514 -0.14761 6 3 H 1S 0.12211 0.21096 0.22881 -0.17481 0.25322 7 4 C 1S 0.36786 -0.47748 0.37324 0.22766 0.04144 8 1PX -0.11687 0.02856 0.10602 0.12933 0.34837 9 1PY 0.10340 -0.09706 -0.13106 -0.29621 0.14058 10 1PZ 0.02205 -0.02765 -0.01885 -0.11771 0.09452 11 5 H 1S 0.14539 -0.17411 0.22759 0.26512 -0.14737 12 6 H 1S 0.12215 -0.21087 0.22894 0.17456 0.25344 13 7 C 1S 0.50843 -0.32404 -0.28400 -0.30963 -0.00236 14 1PX -0.05418 -0.22623 0.23244 -0.14609 0.29102 15 1PY -0.08925 0.10311 -0.23139 -0.13406 0.30512 16 1PZ -0.03975 0.01372 -0.01216 -0.12965 0.11788 17 8 C 1S 0.50837 0.32409 -0.28399 0.30970 -0.00219 18 1PX 0.05421 -0.22637 -0.23242 -0.14574 -0.29111 19 1PY -0.08920 -0.10316 -0.23130 0.13384 0.30512 20 1PZ 0.03973 0.01371 0.01214 -0.12959 -0.11805 21 9 H 1S 0.18141 -0.13797 -0.19882 -0.27767 0.26561 22 10 H 1S 0.18134 0.13795 -0.19875 0.27745 0.26573 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53674 -0.47186 -0.43496 -0.41332 1 1 C 1S -0.01893 0.01252 -0.01536 0.00807 -0.04580 2 1PX 0.15693 0.44829 0.19204 0.31097 -0.14265 3 1PY 0.40266 0.07105 -0.38438 -0.11607 0.06714 4 1PZ -0.16556 0.15147 0.08623 0.12703 0.42756 5 2 H 1S -0.27087 0.09274 0.31050 0.21720 0.04675 6 3 H 1S -0.09559 -0.32541 -0.17125 -0.27264 0.01809 7 4 C 1S -0.01896 -0.01248 0.01533 0.00806 0.04586 8 1PX -0.15575 0.44843 0.19266 -0.31069 -0.14308 9 1PY 0.40274 -0.07214 0.38442 -0.11542 -0.06723 10 1PZ 0.16597 0.15089 0.08622 -0.12767 0.42729 11 5 H 1S -0.27117 -0.09203 -0.31071 0.21700 -0.04633 12 6 H 1S -0.09484 0.32545 0.17163 -0.27248 -0.01859 13 7 C 1S 0.00864 -0.05352 -0.08173 -0.05081 -0.02550 14 1PX 0.31061 -0.04435 0.06012 0.40084 -0.08515 15 1PY -0.30595 0.24173 -0.20659 0.14862 -0.32665 16 1PZ 0.00013 0.24789 -0.25007 0.11064 0.38975 17 8 C 1S 0.00873 0.05353 0.08181 -0.05079 0.02541 18 1PX -0.31066 -0.04382 0.06072 -0.40057 -0.08594 19 1PY -0.30636 -0.24103 0.20650 0.14836 0.32711 20 1PZ 0.00041 0.24795 -0.24995 -0.11192 0.38951 21 9 H 1S -0.11265 0.17863 -0.25739 0.23381 -0.14520 22 10 H 1S -0.11301 -0.17836 0.25720 0.23397 0.14569 11 12 13 14 15 O V V V V Eigenvalues -- -0.35903 0.01946 0.06359 0.15995 0.19576 1 1 C 1S -0.02274 0.02403 0.03299 -0.00380 -0.08161 2 1PX 0.07059 -0.07674 0.10643 0.13591 -0.01739 3 1PY -0.23492 0.23131 -0.13227 -0.00113 -0.29756 4 1PZ -0.49361 0.48037 -0.41001 0.03074 0.09062 5 2 H 1S 0.00858 0.00154 0.00262 -0.09545 -0.25193 6 3 H 1S 0.01039 -0.00734 -0.01032 0.21664 0.08783 7 4 C 1S -0.02270 -0.02399 0.03305 0.00360 -0.08181 8 1PX -0.07049 -0.07669 -0.10632 0.13605 0.01726 9 1PY -0.23482 -0.23130 -0.13211 0.00082 -0.29735 10 1PZ 0.49371 0.48057 0.40989 0.03064 -0.09048 11 5 H 1S 0.00854 -0.00158 0.00260 0.09537 -0.25149 12 6 H 1S 0.01042 0.00734 -0.01036 -0.21657 0.08799 13 7 C 1S 0.00548 0.00901 -0.00689 -0.27180 -0.03569 14 1PX -0.07229 0.08612 0.09143 0.57619 0.04500 15 1PY -0.11073 0.16882 0.21618 0.02102 -0.35004 16 1PZ 0.41750 -0.41352 -0.49306 0.12136 -0.20114 17 8 C 1S 0.00551 -0.00901 -0.00689 0.27192 -0.03659 18 1PX 0.07233 0.08617 -0.09154 0.57603 -0.04550 19 1PY -0.11078 -0.16887 0.21637 -0.02133 -0.35076 20 1PZ -0.41740 -0.41331 0.49313 0.12164 0.20138 21 9 H 1S 0.06053 0.04696 -0.06009 -0.05912 0.39766 22 10 H 1S 0.06059 -0.04699 -0.06012 0.05940 0.39888 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21754 0.23287 0.23334 1 1 C 1S -0.07956 0.19038 0.09263 0.17396 0.40818 2 1PX -0.07993 0.22575 0.44294 -0.37005 -0.12193 3 1PY 0.18255 0.36033 0.12792 0.07854 0.09291 4 1PZ -0.10796 -0.11598 0.04428 -0.10391 -0.05752 5 2 H 1S 0.30268 0.13345 -0.13325 0.08548 -0.14991 6 3 H 1S -0.04525 0.02282 0.34983 -0.45686 -0.39586 7 4 C 1S 0.07896 -0.19083 0.09206 -0.18068 0.40622 8 1PX -0.07890 0.22761 -0.44215 -0.37140 0.11657 9 1PY -0.18394 -0.36088 0.12582 -0.07835 0.09137 10 1PZ -0.10820 -0.11574 -0.04503 -0.10387 0.05575 11 5 H 1S -0.30314 -0.13267 -0.13485 -0.08130 -0.15194 12 6 H 1S 0.04474 -0.02442 0.34983 0.46251 -0.38953 13 7 C 1S -0.24400 0.39191 -0.26578 -0.04161 -0.23247 14 1PX 0.04894 0.15221 -0.17543 0.22353 -0.20343 15 1PY -0.29960 -0.22482 0.14593 0.11988 0.04010 16 1PZ -0.07893 -0.03261 0.04456 0.08811 -0.00798 17 8 C 1S 0.24494 -0.39067 -0.26683 0.04424 -0.23166 18 1PX 0.04811 0.15146 0.17649 0.22102 0.20680 19 1PY 0.29842 0.22417 0.14763 -0.12102 0.03815 20 1PZ -0.07852 -0.03246 -0.04485 0.08850 0.00937 21 9 H 1S 0.43678 -0.15179 0.10863 -0.15022 0.18256 22 10 H 1S -0.43648 0.15113 0.10821 0.14864 0.18470 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20280 0.37804 2 1PX -0.07751 0.06658 3 1PY 0.30186 -0.14845 4 1PZ -0.14603 0.06843 5 2 H 1S 0.42547 -0.40782 6 3 H 1S 0.02615 -0.16898 7 4 C 1S -0.20084 -0.37802 8 1PX 0.07899 0.06690 9 1PY 0.30162 0.14936 10 1PZ 0.14618 0.06888 11 5 H 1S 0.42441 0.40871 12 6 H 1S 0.02368 0.16862 13 7 C 1S -0.17905 -0.01392 14 1PX -0.11271 0.02069 15 1PY -0.15724 -0.28375 16 1PZ -0.10956 -0.08077 17 8 C 1S -0.17904 0.01291 18 1PX 0.11161 0.02142 19 1PY -0.15733 0.28326 20 1PZ 0.10939 -0.08044 21 9 H 1S 0.27986 0.20819 22 10 H 1S 0.27941 -0.20692 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11918 2 1PX -0.03936 1.09643 3 1PY -0.05131 -0.04587 1.06595 4 1PZ 0.00991 0.02899 -0.02954 1.04962 5 2 H 1S 0.55350 0.27001 -0.68628 0.34089 0.84622 6 3 H 1S 0.55681 -0.79032 0.04336 -0.17582 -0.00045 7 4 C 1S -0.01059 -0.01277 0.01822 0.03164 0.00229 8 1PX 0.01276 0.00769 0.00468 0.00007 -0.00957 9 1PY 0.01821 -0.00471 0.04771 0.09504 -0.00111 10 1PZ -0.03164 0.00010 -0.09506 -0.13919 0.00729 11 5 H 1S 0.00229 0.00958 -0.00111 -0.00727 0.01503 12 6 H 1S 0.00386 0.00206 -0.00701 -0.01002 -0.00280 13 7 C 1S -0.00453 -0.01840 0.00050 -0.01515 -0.01916 14 1PX 0.01083 0.02880 0.00663 -0.00263 0.02850 15 1PY 0.00786 -0.00175 -0.01072 -0.03009 0.00014 16 1PZ 0.00458 0.02117 0.01215 -0.01014 0.00393 17 8 C 1S 0.32549 0.32360 0.38958 -0.09269 0.00429 18 1PX -0.30051 -0.11404 -0.39590 -0.05574 0.01145 19 1PY -0.39582 -0.40503 -0.19071 0.40243 0.01449 20 1PZ 0.09604 -0.05717 0.39974 0.79939 -0.00340 21 9 H 1S 0.03268 0.04103 0.00356 -0.07033 0.00638 22 10 H 1S -0.00798 -0.00465 -0.02168 0.01319 0.08893 6 7 8 9 10 6 3 H 1S 0.85115 7 4 C 1S 0.00386 1.11920 8 1PX -0.00205 0.03933 1.09648 9 1PY -0.00700 -0.05134 0.04586 1.06591 10 1PZ 0.01000 -0.00990 0.02898 0.02952 1.04955 11 5 H 1S -0.00280 0.55353 -0.27035 -0.68619 -0.34075 12 6 H 1S 0.00861 0.55679 0.79041 0.04314 0.17554 13 7 C 1S 0.05261 0.32544 -0.32339 0.38969 0.09272 14 1PX -0.07812 0.30040 -0.11389 0.39583 -0.05565 15 1PY -0.00601 -0.39592 0.40484 -0.19113 -0.40235 16 1PZ -0.01771 -0.09597 -0.05713 -0.39970 0.79956 17 8 C 1S -0.01425 -0.00453 0.01838 0.00050 0.01515 18 1PX -0.00118 -0.01081 0.02876 -0.00661 -0.00267 19 1PY 0.00991 0.00785 0.00178 -0.01072 0.03011 20 1PZ -0.00284 -0.00459 0.02117 -0.01217 -0.01012 21 9 H 1S -0.01134 -0.00798 0.00465 -0.02169 -0.01319 22 10 H 1S -0.02234 0.03268 -0.04101 0.00357 0.07037 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S -0.00046 0.85115 13 7 C 1S 0.00428 -0.01423 1.10585 14 1PX -0.01144 0.00118 0.01170 0.97877 15 1PY 0.01449 0.00992 0.05837 0.02666 1.03796 16 1PZ 0.00338 0.00282 0.02514 0.00893 0.03114 17 8 C 1S -0.01917 0.05262 0.26140 -0.46084 -0.02304 18 1PX -0.02851 0.07810 0.46075 -0.63710 -0.02250 19 1PY 0.00012 -0.00601 -0.02300 0.02244 0.09255 20 1PZ -0.00395 0.01773 0.10668 -0.18321 -0.01957 21 9 H 1S 0.08890 -0.02231 0.56283 0.27271 0.68030 22 10 H 1S 0.00639 -0.01135 -0.02062 0.02968 0.01343 16 17 18 19 20 16 1PZ 0.99013 17 8 C 1S -0.10664 1.10586 18 1PX -0.18312 -0.01166 0.97876 19 1PY 0.01957 0.05835 -0.02666 1.03798 20 1PZ 0.18095 -0.02514 0.00896 -0.03117 0.99013 21 9 H 1S 0.32761 -0.02063 -0.02967 0.01343 0.01623 22 10 H 1S -0.01625 0.56269 -0.27263 0.68032 -0.32786 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00238 0.85878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11918 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06595 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85115 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.09648 9 1PY 0.00000 0.00000 0.00000 1.06591 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S 0.00000 0.85115 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97877 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03796 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99013 17 8 C 1S 0.00000 1.10586 18 1PX 0.00000 0.00000 0.97876 19 1PY 0.00000 0.00000 0.00000 1.03798 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85877 22 10 H 1S 0.00000 0.85878 Gross orbital populations: 1 1 1 C 1S 1.11918 2 1PX 1.09643 3 1PY 1.06595 4 1PZ 1.04962 5 2 H 1S 0.84622 6 3 H 1S 0.85115 7 4 C 1S 1.11920 8 1PX 1.09648 9 1PY 1.06591 10 1PZ 1.04955 11 5 H 1S 0.84622 12 6 H 1S 0.85115 13 7 C 1S 1.10585 14 1PX 0.97877 15 1PY 1.03796 16 1PZ 0.99013 17 8 C 1S 1.10586 18 1PX 0.97876 19 1PY 1.03798 20 1PZ 0.99013 21 9 H 1S 0.85877 22 10 H 1S 0.85878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331165 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846218 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851154 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112703 0.000000 0.000000 0.000000 8 C 0.000000 4.112721 0.000000 0.000000 9 H 0.000000 0.000000 0.858772 0.000000 10 H 0.000000 0.000000 0.000000 0.858775 Mulliken charges: 1 1 C -0.331165 2 H 0.153782 3 H 0.148854 4 C -0.331129 5 H 0.153784 6 H 0.148846 7 C -0.112703 8 C -0.112721 9 H 0.141228 10 H 0.141225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028529 4 C -0.028500 7 C 0.028525 8 C 0.028504 APT charges: 1 1 C -0.427510 2 H 0.168157 3 H 0.195551 4 C -0.427459 5 H 0.168150 6 H 0.195545 7 C -0.085376 8 C -0.085323 9 H 0.149153 10 H 0.149095 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063802 4 C -0.063764 7 C 0.063777 8 C 0.063772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1424 Z= -0.0005 Tot= 0.1424 N-N= 7.061083211777D+01 E-N=-1.143419798987D+02 KE=-1.311234774926D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034321 -1.013628 2 O -0.942011 -0.919934 3 O -0.802827 -0.789250 4 O -0.683130 -0.673585 5 O -0.614209 -0.577695 6 O -0.544824 -0.475391 7 O -0.536738 -0.498309 8 O -0.471856 -0.460878 9 O -0.434956 -0.423326 10 O -0.413317 -0.383736 11 O -0.359026 -0.340444 12 V 0.019462 -0.241436 13 V 0.063588 -0.213475 14 V 0.159954 -0.164524 15 V 0.195760 -0.190189 16 V 0.210842 -0.215543 17 V 0.214474 -0.145380 18 V 0.217542 -0.160754 19 V 0.232867 -0.178389 20 V 0.233337 -0.205502 21 V 0.235892 -0.192346 22 V 0.242624 -0.194993 Total kinetic energy from orbitals=-1.311234774926D+01 Exact polarizability: 50.192 -0.003 36.599 -3.207 -0.001 11.230 Approx polarizability: 30.363 0.000 29.165 -1.597 -0.001 7.190 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 --- -6.8325 -4.3265 -2.8150 0.0728 0.2048 0.2209 Low frequencies --- 77.4839 281.9524 431.3015 Diagonal vibrational polarizability: 1.8279488 3.0038995 5.6199643 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.4824 281.9524 431.3015 Red. masses -- 1.6805 2.2351 1.3836 Frc consts -- 0.0059 0.1047 0.1516 IR Inten -- 0.1988 0.7316 7.4322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 5 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.06 -0.29 6 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 7 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 8 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 9 1 -0.15 -0.17 0.44 0.03 -0.04 0.25 -0.12 -0.16 0.20 10 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 4 5 6 A A A Frequencies -- 601.7471 675.2571 915.3757 Red. masses -- 1.7107 1.3261 1.5079 Frc consts -- 0.3650 0.3563 0.7444 IR Inten -- 1.8451 0.5711 5.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 2 1 0.26 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 5 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 6 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 8 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 9 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 10 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 7 8 9 A A A Frequencies -- 935.2716 972.9070 1038.6750 Red. masses -- 1.1660 1.3855 1.5465 Frc consts -- 0.6009 0.7727 0.9830 IR Inten -- 28.9308 4.7813 38.6089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 1 -0.15 0.05 0.21 0.00 0.10 0.20 -0.34 -0.20 -0.09 3 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 4 6 0.01 0.00 0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 5 1 -0.15 -0.05 0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 6 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 7 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 8 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 9 1 -0.20 -0.19 0.54 0.05 0.26 -0.59 -0.19 0.08 -0.20 10 1 -0.20 0.19 0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 10 11 12 A A A Frequencies -- 1045.2380 1046.9329 1136.8425 Red. masses -- 1.3419 1.3377 1.6115 Frc consts -- 0.8638 0.8638 1.2271 IR Inten -- 18.1199 134.9670 0.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 2 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 3 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 4 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 5 1 0.09 0.20 -0.46 0.13 0.17 -0.46 0.27 -0.12 0.00 6 1 0.09 0.18 -0.43 0.07 0.21 -0.41 0.04 0.04 -0.01 7 6 0.00 0.01 -0.03 0.01 0.02 -0.03 0.11 0.06 0.09 8 6 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 9 1 0.02 0.00 -0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 10 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.2925 1285.8805 1328.6510 Red. masses -- 1.1427 1.3870 1.0873 Frc consts -- 1.0677 1.3512 1.1309 IR Inten -- 0.3135 0.2180 10.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 2 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 3 1 0.00 -0.04 0.02 0.01 0.08 -0.03 0.03 0.46 -0.18 4 6 0.01 0.05 0.03 0.02 0.06 0.02 -0.02 0.03 0.01 5 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 6 1 0.00 0.05 0.02 -0.01 0.08 0.03 0.03 -0.46 -0.18 7 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 -0.03 0.03 0.00 8 6 -0.04 0.01 -0.03 0.10 -0.05 0.03 -0.03 -0.03 0.00 9 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 10 1 0.60 0.28 0.03 -0.51 -0.29 -0.02 0.14 0.04 0.02 16 17 18 A A A Frequencies -- 1350.4754 1778.6776 1789.6606 Red. masses -- 1.2716 8.4032 9.0891 Frc consts -- 1.3664 15.6635 17.1519 IR Inten -- 24.4792 2.3378 0.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.24 0.29 -0.07 0.24 0.29 -0.08 2 1 -0.43 -0.12 -0.04 -0.11 0.16 -0.10 -0.11 0.18 -0.08 3 1 -0.02 -0.49 0.20 0.20 -0.03 0.08 0.19 0.01 0.02 4 6 -0.03 0.06 0.02 0.24 -0.30 -0.07 -0.24 0.28 0.07 5 1 0.43 -0.12 0.04 -0.11 -0.17 -0.10 0.10 0.17 0.07 6 1 0.02 -0.49 -0.20 0.20 0.03 0.08 -0.19 0.01 -0.02 7 6 -0.08 0.00 -0.02 -0.27 0.33 0.07 0.37 -0.28 -0.05 8 6 0.08 0.00 0.02 -0.26 -0.33 0.07 -0.38 -0.29 0.05 9 1 0.09 -0.06 0.00 0.23 0.06 0.10 0.01 -0.20 -0.09 10 1 -0.09 -0.06 0.00 0.23 -0.06 0.10 -0.01 -0.20 0.09 19 20 21 A A A Frequencies -- 2721.5273 2723.5677 2746.6124 Red. masses -- 1.0804 1.0834 1.0828 Frc consts -- 4.7148 4.7348 4.8126 IR Inten -- 34.4966 0.2175 73.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 2 1 0.11 -0.40 0.19 -0.10 0.37 -0.17 -0.06 0.22 -0.10 3 1 0.41 0.02 0.07 -0.40 -0.02 -0.07 -0.30 -0.01 -0.06 4 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 5 1 0.10 0.36 0.17 0.11 0.41 0.19 -0.05 -0.20 -0.09 6 1 0.36 -0.02 0.07 0.44 -0.02 0.08 -0.28 0.01 -0.05 7 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 8 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 9 1 -0.12 -0.31 -0.15 -0.12 -0.30 -0.15 -0.18 -0.48 -0.23 10 1 -0.14 0.35 -0.17 0.11 -0.27 0.13 -0.20 0.52 -0.25 22 23 24 A A A Frequencies -- 2752.7225 2784.5157 2790.5466 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8451 4.8195 4.8379 IR Inten -- 128.3521 141.1092 74.5690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 2 1 0.05 -0.19 0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 3 1 0.23 0.01 0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 4 6 0.03 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 5 1 -0.05 -0.21 -0.10 -0.15 -0.42 -0.21 0.15 0.43 0.21 6 1 -0.25 0.01 -0.05 0.49 0.01 0.10 -0.49 -0.01 -0.10 7 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.21 -0.55 -0.27 -0.01 -0.04 -0.02 0.00 0.02 0.01 10 1 0.19 -0.50 0.24 -0.01 0.04 -0.02 0.00 0.02 -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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88013 322.59968 390.86330 X 0.99998 0.00000 0.00660 Y 0.00000 1.00000 -0.00003 Z -0.00660 0.00003 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03259 0.26849 0.22160 Rotational constants (GHZ): 21.51572 5.59437 4.61732 Zero-point vibrational energy 206183.0 (Joules/Mol) 49.27893 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.48 405.67 620.55 865.78 971.54 (Kelvin) 1317.02 1345.65 1399.79 1494.42 1503.86 1506.30 1635.66 1811.84 1850.09 1911.63 1943.03 2559.12 2574.92 3915.67 3918.60 3951.76 3960.55 4006.29 4014.97 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051309 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.874 Vibration 1 0.599 1.964 3.954 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.251026D-23 -23.600281 -54.341655 Total V=0 0.332187D+13 12.521383 28.831549 Vib (Bot) 0.436603D-35 -35.359913 -81.419209 Vib (Bot) 1 0.265896D+01 0.424712 0.977935 Vib (Bot) 2 0.681190D+00 -0.166732 -0.383914 Vib (Bot) 3 0.403573D+00 -0.394078 -0.907397 Vib (Bot) 4 0.247698D+00 -0.606078 -1.395546 Vib (V=0) 0.577764D+01 0.761750 1.753995 Vib (V=0) 1 0.320556D+01 0.505904 1.164887 Vib (V=0) 2 0.134500D+01 0.128721 0.296392 Vib (V=0) 3 0.114255D+01 0.057875 0.133263 Vib (V=0) 4 0.105799D+01 0.024482 0.056372 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368146D+05 4.566020 10.513650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043915 -0.000116305 0.000001178 2 1 -0.000002396 0.000029262 0.000000451 3 1 0.000004414 0.000020607 -0.000001584 4 6 0.000038769 -0.000045147 -0.000005213 5 1 0.000006279 0.000006826 0.000007854 6 1 -0.000008272 0.000010956 0.000005635 7 6 -0.000093722 -0.000040452 -0.000065004 8 6 0.000077976 0.000128558 0.000004688 9 1 0.000045891 0.000035388 0.000049197 10 1 -0.000025026 -0.000029694 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128558 RMS 0.000046645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075506 RMS 0.000026469 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02714 Eigenvalues --- 0.04659 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13356 0.14014 Eigenvalues --- 0.26892 0.26925 0.27512 0.27649 0.28095 Eigenvalues --- 0.28163 0.42680 0.77739 0.78902 Angle between quadratic step and forces= 53.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035031 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 -0.00003 0.00000 -0.00015 -0.00015 2.04305 R2 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R3 2.51965 0.00008 0.00000 0.00017 0.00017 2.51982 R4 2.04312 -0.00001 0.00000 -0.00007 -0.00007 2.04305 R5 2.04114 -0.00001 0.00000 -0.00001 -0.00001 2.04113 R6 2.51975 0.00004 0.00000 0.00007 0.00007 2.51982 R7 2.77951 -0.00001 0.00000 -0.00013 -0.00013 2.77938 R8 2.06661 0.00007 0.00000 0.00032 0.00032 2.06692 R9 2.06706 -0.00003 0.00000 -0.00014 -0.00014 2.06692 A1 1.97685 0.00002 0.00000 0.00023 0.00023 1.97708 A2 2.15475 0.00001 0.00000 0.00007 0.00007 2.15483 A3 2.15156 -0.00003 0.00000 -0.00030 -0.00030 2.15126 A4 1.97698 0.00001 0.00000 0.00010 0.00010 1.97708 A5 2.15471 0.00001 0.00000 0.00012 0.00012 2.15483 A6 2.15148 -0.00002 0.00000 -0.00022 -0.00022 2.15126 A7 2.16646 0.00004 0.00000 0.00034 0.00034 2.16680 A8 2.12062 -0.00005 0.00000 -0.00048 -0.00048 2.12013 A9 1.99603 0.00001 0.00000 0.00015 0.00015 1.99617 A10 2.16705 -0.00003 0.00000 -0.00025 -0.00025 2.16680 A11 2.12032 -0.00001 0.00000 -0.00019 -0.00019 2.12013 A12 1.99573 0.00005 0.00000 0.00044 0.00044 1.99617 D1 -0.00511 0.00001 0.00000 0.00027 0.00027 -0.00484 D2 -3.13228 0.00001 0.00000 0.00025 0.00025 -3.13203 D3 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D4 0.00176 0.00000 0.00000 -0.00003 -0.00003 0.00174 D5 -0.00501 0.00000 0.00000 0.00017 0.00017 -0.00484 D6 -3.13204 0.00000 0.00000 0.00001 0.00001 -3.13203 D7 3.12871 0.00001 0.00000 0.00022 0.00022 3.12893 D8 0.00167 0.00000 0.00000 0.00006 0.00006 0.00174 D9 0.77859 0.00000 0.00000 -0.00061 -0.00061 0.77798 D10 -2.37651 0.00000 0.00000 -0.00059 -0.00059 -2.37710 D11 -2.37663 0.00000 0.00000 -0.00047 -0.00047 -2.37710 D12 0.75146 0.00000 0.00000 -0.00045 -0.00045 0.75101 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-7.016002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3333 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4709 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0936 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2651 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4583 -DE/DX = 0.0 ! ! A3 A(3,1,8) 123.2753 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2725 -DE/DX = 0.0 ! ! A5 A(5,4,7) 123.4557 -DE/DX = 0.0 ! ! A6 A(6,4,7) 123.2705 -DE/DX = 0.0 ! ! A7 A(4,7,8) 124.1289 -DE/DX = 0.0 ! ! A8 A(4,7,9) 121.5025 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3639 -DE/DX = 0.0 ! ! A10 A(1,8,7) 124.1628 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.4855 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3471 -DE/DX = 0.0 ! ! D1 D(2,1,8,7) -0.293 -DE/DX = 0.0 ! ! D2 D(2,1,8,10) -179.4667 -DE/DX = 0.0 ! ! D3 D(3,1,8,7) 179.2746 -DE/DX = 0.0 ! ! D4 D(3,1,8,10) 0.101 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -0.287 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -179.4529 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) 179.2619 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) 0.0959 -DE/DX = 0.0 ! ! D9 D(4,7,8,1) 44.6096 -DE/DX = 0.0 ! ! D10 D(4,7,8,10) -136.1639 -DE/DX = 0.0 ! ! D11 D(9,7,8,1) -136.171 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) 43.0555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C4H6|CMM314|17-Oct-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.5643247343,4.7877114557,0.0411014344|H,-3.490 933573,3.782656249,0.4328947516|H,-4.5209319578,4.999612249,-0.4134688 1|C,-0.5628464446,4.3051573893,0.5579515692|H,-0.8879645705,3.48996086 83,-0.073469511|H,0.3992586442,4.1317102793,1.017232295|C,-1.272976789 ,5.4180236166,0.745515224|C,-2.5769765482,5.6804983379,0.1177356344|H, -0.9090745968,6.2271492072,1.3849333345|H,-2.68935102,6.6923240477,-0. 282353782||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=3.907e -010|RMSF=4.664e-005|ZeroPoint=0.078531|Thermal=0.0834487|Dipole=0.007 6772,0.055039,0.0070535|DipoleDeriv=-0.5076765,0.0320935,-0.0269057,-0 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A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 17:16:56 2016.