Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10532. 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 03-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -4.76858 -4.57078 1.68851 H -5.83858 -4.57078 1.68851 C -4.0933 -3.3958 1.68851 H -4.62647 -2.4681 1.68851 H -3.0233 -3.3958 1.68851 C -3.01432 -5.4678 2.38767 H -2.16682 -6.101 2.54798 H -2.87161 -4.45709 2.06672 C -4.26785 -5.94152 2.58972 H -3.86557 -6.76643 3.13981 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,9) 1.7152 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.9742 estimate D2E/DX2 ! ! A3 A(3,1,9) 123.191 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(8,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(1,9,6) 84.9706 estimate D2E/DX2 ! ! A11 A(6,9,10) 89.9077 estimate D2E/DX2 ! ! A12 L(1,9,10,6,-1) 174.8783 estimate D2E/DX2 ! ! A13 L(1,9,10,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -141.1069 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 38.8931 estimate D2E/DX2 ! ! D5 D(2,1,9,6) -176.1173 estimate D2E/DX2 ! ! D6 D(3,1,9,6) -30.8094 estimate D2E/DX2 ! ! D7 D(7,6,9,1) -163.9181 estimate D2E/DX2 ! ! D8 D(7,6,9,10) 16.0819 estimate D2E/DX2 ! ! D9 D(8,6,9,1) 16.0819 estimate D2E/DX2 ! ! D10 D(8,6,9,10) -163.9181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.768577 -4.570782 1.688511 2 1 0 -5.838577 -4.570782 1.688511 3 6 0 -4.093303 -3.395805 1.688511 4 1 0 -4.626467 -2.468100 1.688511 5 1 0 -3.023303 -3.395805 1.688511 6 6 0 -3.014322 -5.467797 2.387665 7 1 0 -2.166825 -6.101001 2.547976 8 1 0 -2.871608 -4.457091 2.066717 9 6 0 -4.267846 -5.941524 2.589723 10 1 0 -3.865568 -6.766433 3.139811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 2.090661 3.044646 2.438476 3.476494 2.186790 7 H 3.138370 4.069646 3.430465 4.470626 2.964848 8 H 1.937642 2.993137 1.661899 2.679301 1.136829 9 C 1.715181 2.271192 2.706166 3.606309 2.973509 10 H 2.782549 3.289365 3.676856 4.600099 3.765211 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 1.355200 2.107479 2.103938 0.000000 10 H 1.725340 1.918019 2.733595 1.070000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593296 0.670884 -0.218978 2 1 0 0.930142 1.678859 -0.094797 3 6 0 1.420982 -0.359472 0.080805 4 1 0 2.410172 -0.168476 0.441254 5 1 0 1.084136 -1.367447 -0.043377 6 6 0 -0.992329 -0.681720 -0.054304 7 1 0 -1.874584 -1.267868 -0.205815 8 1 0 -0.032624 -1.154810 -0.047162 9 6 0 -1.086251 0.657795 0.128577 10 1 0 -2.131425 0.554819 0.333295 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7726123 7.0463920 5.2554012 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.121167676353 1.267786962593 -0.413808987602 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 1.757714424106 3.172583774546 -0.179140075657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.685266132901 -0.679304370298 0.152699094702 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.554564152310 -0.318373890789 0.833849789564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.048719385149 -2.584101182251 -0.081969817243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.875230651418 -1.288263215232 -0.102619222738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.542450913144 -2.395924118015 -0.388933948682 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 H8 Shell 8 S 6 bf 17 - 17 -0.061650507643 -2.182275035414 -0.089123438431 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 C9 Shell 9 SP 6 bf 18 - 21 -2.052717800399 1.243053074696 0.242976137258 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 H10 Shell 10 S 6 bf 22 - 22 -4.027808685398 1.048455741366 0.629835360724 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 72.2924538205 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) = 0.263358415413 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0203 ********************************************************************** 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 -- -1.08859 -0.93493 -0.78667 -0.68380 -0.62691 Alpha occ. eigenvalues -- -0.53906 -0.50876 -0.43629 -0.40815 -0.39820 Alpha occ. eigenvalues -- -0.34714 Alpha virt. eigenvalues -- 0.00682 0.04459 0.07602 0.18201 0.19485 Alpha virt. eigenvalues -- 0.20258 0.22071 0.22448 0.22718 0.24313 Alpha virt. eigenvalues -- 0.26108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08859 -0.93493 -0.78667 -0.68380 -0.62691 1 1 C 1S 0.42539 0.28905 0.48379 -0.18067 0.08764 2 1PX -0.00451 0.23909 -0.02545 0.16801 0.29751 3 1PY -0.14402 -0.07391 0.24881 -0.02859 0.18463 4 1PZ 0.05383 0.03433 0.03102 0.03323 -0.01356 5 2 H 1S 0.13811 0.13893 0.36479 -0.07403 0.21890 6 3 C 1S 0.42095 0.46229 -0.20657 0.33409 -0.04286 7 1PX -0.14045 -0.00914 -0.04822 0.34729 0.14664 8 1PY 0.04649 0.09705 0.33063 0.02059 0.27333 9 1PZ -0.02795 -0.01835 -0.02060 0.09565 0.01006 10 4 H 1S 0.13515 0.21678 -0.09471 0.38136 0.09443 11 5 H 1S 0.23400 0.16540 -0.30970 0.02762 -0.20563 12 6 C 1S 0.44171 -0.39881 -0.21720 -0.18625 0.30421 13 1PX 0.08640 0.13968 -0.05785 -0.28046 -0.33997 14 1PY 0.10562 -0.15344 0.24409 0.19885 -0.36005 15 1PZ 0.01410 -0.02389 0.01846 0.05270 -0.06224 16 7 H 1S 0.14676 -0.20259 -0.15026 -0.02460 0.46945 17 8 H 1S 0.29464 -0.02039 -0.27138 -0.27910 -0.01250 18 9 C 1S 0.35682 -0.41169 0.27732 0.24319 -0.29353 19 1PX 0.07338 0.12931 0.09656 -0.35666 -0.13042 20 1PY -0.16210 0.17689 0.09349 0.02671 -0.07176 21 1PZ -0.02591 0.00796 -0.01448 0.07608 -0.00672 22 10 H 1S 0.14659 -0.27156 0.08883 0.34163 -0.04156 6 7 8 9 10 O O O O O Eigenvalues -- -0.53906 -0.50876 -0.43629 -0.40815 -0.39820 1 1 C 1S -0.02714 -0.08742 -0.09973 0.07273 0.00477 2 1PX -0.24783 -0.12356 0.08758 -0.38418 -0.02377 3 1PY 0.55254 -0.14448 0.02968 -0.22321 -0.07953 4 1PZ 0.00360 0.09159 0.39694 0.23811 -0.34394 5 2 H 1S 0.32300 -0.18466 0.01316 -0.23165 -0.09645 6 3 C 1S -0.03149 0.00834 -0.07880 0.07678 -0.07260 7 1PX 0.38979 0.33101 -0.03746 -0.08434 0.28894 8 1PY -0.39380 0.28843 0.22556 0.05656 0.24213 9 1PZ 0.18986 0.18941 0.36695 0.23758 -0.24759 10 4 H 1S 0.23976 0.30621 0.04640 0.05481 0.15860 11 5 H 1S 0.18772 -0.29304 -0.15317 -0.04502 -0.19868 12 6 C 1S 0.04531 0.17868 0.03483 -0.10002 0.03897 13 1PX 0.08751 0.11396 0.33199 -0.26609 0.38991 14 1PY -0.08386 0.26701 -0.24229 -0.27000 -0.20530 15 1PZ -0.01634 0.01151 0.34781 -0.19103 -0.31060 16 7 H 1S 0.00957 -0.08349 -0.12009 0.28948 -0.10741 17 8 H 1S 0.10353 -0.06519 0.25040 -0.12568 0.25157 18 9 C 1S 0.07504 -0.07462 0.05569 0.18967 0.13224 19 1PX 0.18848 0.36206 -0.09816 0.25794 -0.16009 20 1PY 0.12202 -0.35491 0.14315 0.45641 0.32135 21 1PZ -0.03509 -0.10344 0.42271 -0.08740 -0.22906 22 10 H 1S -0.07951 -0.32329 0.15768 -0.03158 0.16230 11 12 13 14 15 O V V V V Eigenvalues -- -0.34714 0.00682 0.04459 0.07602 0.18201 1 1 C 1S 0.08767 -0.20816 0.11405 -0.25913 -0.15785 2 1PX -0.14844 0.19514 -0.09709 0.55135 -0.26228 3 1PY -0.09069 0.06552 -0.04546 0.07316 0.39530 4 1PZ -0.32063 0.58985 -0.24753 -0.33967 -0.06358 5 2 H 1S -0.10375 0.05305 -0.00274 -0.01119 -0.17893 6 3 C 1S 0.00839 0.01942 -0.02947 0.04285 -0.01042 7 1PX 0.20756 0.14976 -0.02745 -0.11321 -0.19184 8 1PY -0.00963 0.01649 -0.05311 0.05551 0.56200 9 1PZ -0.45171 -0.56004 0.18953 0.24660 -0.08849 10 4 H 1S 0.05798 -0.08314 0.04410 -0.09658 0.12628 11 5 H 1S -0.02554 0.03855 -0.02080 0.04157 0.38483 12 6 C 1S -0.00735 0.04654 -0.02793 0.10131 -0.08164 13 1PX -0.10464 0.03107 0.03298 -0.02023 -0.23739 14 1PY -0.14750 0.07614 0.05753 0.15746 0.14371 15 1PZ 0.51419 -0.33274 -0.59205 -0.01907 -0.01896 16 7 H 1S 0.10154 0.01827 0.02031 0.05634 -0.06112 17 8 H 1S -0.06326 -0.00570 -0.03150 0.01266 0.28141 18 9 C 1S 0.08383 0.13747 -0.08845 0.33535 -0.04319 19 1PX 0.26065 0.16773 0.03101 0.28327 -0.08397 20 1PY 0.07860 0.07627 -0.15924 0.32066 0.01339 21 1PZ 0.44886 0.19381 0.68748 0.05937 0.06293 22 10 H 1S -0.05574 -0.08951 0.08716 -0.28319 -0.09655 16 17 18 19 20 V V V V V Eigenvalues -- 0.19485 0.20258 0.22071 0.22448 0.22718 1 1 C 1S -0.18589 0.40636 0.15636 0.18448 -0.13981 2 1PX -0.25949 0.13477 -0.11089 0.21916 -0.06484 3 1PY -0.15987 -0.19319 0.40854 0.28485 -0.00970 4 1PZ -0.01538 0.12411 0.01072 0.06555 -0.03217 5 2 H 1S 0.37363 -0.19726 -0.40064 -0.41381 0.11275 6 3 C 1S 0.07510 -0.37092 0.43451 -0.20189 0.07244 7 1PX -0.27498 0.36309 0.08364 -0.37963 0.06843 8 1PY -0.10589 -0.07974 -0.03031 -0.24303 0.14280 9 1PZ -0.11392 0.10112 0.01866 -0.13674 0.01908 10 4 H 1S 0.27061 -0.05765 -0.37920 0.53933 -0.13829 11 5 H 1S -0.28023 0.24546 -0.20210 -0.15804 0.09157 12 6 C 1S 0.18957 0.06115 0.25792 -0.00576 -0.16667 13 1PX 0.00088 -0.12476 0.16711 0.11671 0.35995 14 1PY 0.29626 0.34326 0.07051 0.09622 0.38942 15 1PZ 0.04503 0.04458 0.01001 0.01700 0.08437 16 7 H 1S 0.04597 0.05202 -0.01283 0.13865 0.58365 17 8 H 1S 0.01362 0.21161 -0.22862 -0.04051 -0.03853 18 9 C 1S -0.09481 -0.13112 -0.07951 -0.07682 -0.28669 19 1PX -0.33829 -0.23018 -0.22369 0.10180 0.17623 20 1PY 0.31875 0.27910 0.14179 0.04492 0.12990 21 1PZ 0.10916 0.06704 0.06661 -0.03010 -0.03513 22 10 H 1S -0.33246 -0.19058 -0.14549 0.13968 0.33855 21 22 V V Eigenvalues -- 0.24313 0.26108 1 1 C 1S -0.05700 0.02051 2 1PX 0.01275 0.02014 3 1PY -0.00557 0.08084 4 1PZ -0.01398 0.00450 5 2 H 1S 0.03065 -0.06283 6 3 C 1S 0.10258 0.20667 7 1PX 0.01101 0.05470 8 1PY -0.05249 -0.17372 9 1PZ 0.00164 -0.00426 10 4 H 1S -0.06736 -0.13222 11 5 H 1S -0.15826 -0.44992 12 6 C 1S 0.29813 -0.42649 13 1PX -0.34903 -0.20850 14 1PY 0.15711 0.10951 15 1PZ -0.00405 -0.00282 16 7 H 1S -0.40535 0.17291 17 8 H 1S 0.17900 0.62253 18 9 C 1S -0.36629 0.10186 19 1PX 0.33576 -0.00182 20 1PY 0.27232 -0.14802 21 1PZ -0.01756 -0.00720 22 10 H 1S 0.44643 -0.07560 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14041 2 1PX 0.03664 0.85825 3 1PY 0.05841 0.02278 1.02889 4 1PZ -0.03898 -0.00886 -0.00441 0.90017 5 2 H 1S 0.57522 0.25321 0.75493 0.03769 0.87435 6 3 C 1S 0.32519 0.25624 -0.39344 0.10748 -0.02302 7 1PX -0.31590 -0.08882 0.33902 -0.33795 0.00511 8 1PY 0.39084 0.31004 -0.33060 0.12176 -0.02824 9 1PZ -0.25074 -0.08266 0.19087 0.90102 0.05617 10 4 H 1S -0.02874 0.03834 0.01397 0.02083 -0.01165 11 5 H 1S 0.00769 -0.01617 0.01590 -0.01757 0.08047 12 6 C 1S -0.00040 -0.04854 -0.01308 -0.02296 0.01804 13 1PX -0.00420 -0.02398 -0.02458 -0.03687 0.00612 14 1PY 0.04147 -0.04001 -0.03488 0.00214 0.01368 15 1PZ -0.02499 0.04326 0.02335 0.07729 0.01175 16 7 H 1S 0.05045 -0.07210 -0.01534 0.01426 -0.01683 17 8 H 1S 0.00382 0.01222 -0.02987 -0.00946 0.03396 18 9 C 1S 0.23600 -0.49304 -0.03933 0.02816 -0.03129 19 1PX 0.36438 -0.60924 -0.05908 0.05817 -0.03489 20 1PY 0.14269 -0.28944 0.01582 -0.00037 -0.03887 21 1PZ -0.06064 0.08813 0.00249 0.14659 -0.01152 22 10 H 1S -0.06049 0.13439 0.02055 0.00092 0.02814 6 7 8 9 10 6 3 C 1S 1.13110 7 1PX 0.04817 1.12167 8 1PY -0.04997 0.04118 1.09420 9 1PZ 0.02930 -0.04518 0.03059 1.07830 10 4 H 1S 0.56913 0.75240 0.14997 0.19948 0.82700 11 5 H 1S 0.54290 -0.23400 -0.74901 -0.05731 0.00128 12 6 C 1S -0.08415 0.05136 0.06948 0.01966 0.03796 13 1PX -0.08763 0.02981 0.10682 0.02701 0.04170 14 1PY 0.04374 -0.02267 -0.06354 0.01857 -0.01154 15 1PZ -0.00649 0.04806 -0.02848 -0.13993 -0.00995 16 7 H 1S 0.02033 -0.01000 -0.00052 -0.00696 0.00194 17 8 H 1S 0.05195 -0.09464 -0.07170 0.01307 -0.00139 18 9 C 1S -0.01057 0.04754 -0.00695 0.01436 0.06339 19 1PX -0.00882 0.04789 -0.02745 0.01936 0.07167 20 1PY 0.00102 0.02158 0.01243 0.00607 0.03751 21 1PZ 0.00419 0.00061 0.01822 -0.05973 -0.01518 22 10 H 1S 0.01287 -0.03151 0.03436 -0.01932 -0.02215 11 12 13 14 15 11 5 H 1S 0.81560 12 6 C 1S -0.03056 1.15067 13 1PX -0.01447 0.04460 1.17842 14 1PY 0.00622 -0.07235 -0.01981 1.07460 15 1PZ 0.01070 -0.00070 -0.01106 0.00445 1.05298 16 7 H 1S 0.00105 0.54620 -0.67541 -0.45819 -0.07798 17 8 H 1S 0.20391 0.54000 0.68749 -0.35627 -0.03261 18 9 C 1S -0.02587 0.20910 -0.00453 0.38431 0.06832 19 1PX -0.03304 0.04497 0.06004 0.03389 0.18094 20 1PY -0.00711 -0.55172 0.07116 -0.66155 -0.20357 21 1PZ 0.00037 -0.07306 -0.01377 -0.22524 0.93730 22 10 H 1S 0.01223 0.06300 -0.05204 0.05460 0.02034 16 17 18 19 20 16 7 H 1S 0.86656 17 8 H 1S -0.00863 0.79937 18 9 C 1S -0.00041 0.00953 1.18762 19 1PX 0.03862 -0.04779 -0.03492 1.02397 20 1PY 0.02235 0.01366 0.20417 -0.02589 1.10252 21 1PZ -0.01170 0.01781 0.04665 0.03407 0.04299 22 10 H 1S 0.02064 0.06089 0.64351 -0.65675 0.21916 21 22 21 1PZ 0.91795 22 10 H 1S 0.12495 0.77541 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14041 2 1PX 0.00000 0.85825 3 1PY 0.00000 0.00000 1.02889 4 1PZ 0.00000 0.00000 0.00000 0.90017 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87435 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.13110 7 1PX 0.00000 1.12167 8 1PY 0.00000 0.00000 1.09420 9 1PZ 0.00000 0.00000 0.00000 1.07830 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82700 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.81560 12 6 C 1S 0.00000 1.15067 13 1PX 0.00000 0.00000 1.17842 14 1PY 0.00000 0.00000 0.00000 1.07460 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05298 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86656 17 8 H 1S 0.00000 0.79937 18 9 C 1S 0.00000 0.00000 1.18762 19 1PX 0.00000 0.00000 0.00000 1.02397 20 1PY 0.00000 0.00000 0.00000 0.00000 1.10252 21 1PZ 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 1PZ 0.91795 22 10 H 1S 0.00000 0.77541 Gross orbital populations: 1 1 1 C 1S 1.14041 2 1PX 0.85825 3 1PY 1.02889 4 1PZ 0.90017 5 2 H 1S 0.87435 6 3 C 1S 1.13110 7 1PX 1.12167 8 1PY 1.09420 9 1PZ 1.07830 10 4 H 1S 0.82700 11 5 H 1S 0.81560 12 6 C 1S 1.15067 13 1PX 1.17842 14 1PY 1.07460 15 1PZ 1.05298 16 7 H 1S 0.86656 17 8 H 1S 0.79937 18 9 C 1S 1.18762 19 1PX 1.02397 20 1PY 1.10252 21 1PZ 0.91795 22 10 H 1S 0.77541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.927718 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.425270 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827002 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.456669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.866560 0.000000 0.000000 0.000000 8 H 0.000000 0.799366 0.000000 0.000000 9 C 0.000000 0.000000 4.232063 0.000000 10 H 0.000000 0.000000 0.000000 0.775408 Mulliken charges: 1 1 C 0.072282 2 H 0.125651 3 C -0.425270 4 H 0.172998 5 H 0.184403 6 C -0.456669 7 H 0.133440 8 H 0.200634 9 C -0.232063 10 H 0.224592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197934 3 C -0.067868 6 C -0.122595 9 C -0.007471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3210 Y= -0.4729 Z= 0.0490 Tot= 0.5736 N-N= 7.229245382052D+01 E-N=-1.175462828359D+02 KE=-1.299489239684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088593 -1.073064 2 O -0.934935 -0.911862 3 O -0.786671 -0.776748 4 O -0.683803 -0.670397 5 O -0.626910 -0.610982 6 O -0.539060 -0.474167 7 O -0.508757 -0.484944 8 O -0.436289 -0.408900 9 O -0.408152 -0.383336 10 O -0.398198 -0.374181 11 O -0.347139 -0.328865 12 V 0.006824 -0.258614 13 V 0.044591 -0.233007 14 V 0.076021 -0.231830 15 V 0.182006 -0.164050 16 V 0.194854 -0.187616 17 V 0.202575 -0.165302 18 V 0.220708 -0.193623 19 V 0.224478 -0.188950 20 V 0.227182 -0.190619 21 V 0.243132 -0.178692 22 V 0.261079 -0.202295 Total kinetic energy from orbitals=-1.299489239684D+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 -0.055933525 -0.030369980 0.080191614 2 1 -0.008443772 -0.006857671 -0.012106646 3 6 -0.055026705 -0.004154523 -0.020069082 4 1 0.001417449 0.005949767 -0.011644939 5 1 0.011415488 0.044197410 -0.007376997 6 6 0.035117485 -0.045348144 0.014756672 7 1 0.011905092 0.004520352 0.003999436 8 1 0.066008816 -0.031091457 0.011466671 9 6 0.058845526 0.100728758 -0.070995708 10 1 -0.065305855 -0.037574512 0.011778978 ------------------------------------------------------------------- Cartesian Forces: Max 0.100728758 RMS 0.040870307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.324046312 RMS 0.087416818 Search for a local minimum. Step number 1 out of a maximum of 42 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 0.01590 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02985 0.06678 0.15027 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17297 0.20988 Eigenvalues --- 0.22515 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.16078379D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.23453068 RMS(Int)= 0.01359823 Iteration 2 RMS(Cart)= 0.02276842 RMS(Int)= 0.00012554 Iteration 3 RMS(Cart)= 0.00029124 RMS(Int)= 0.00004130 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00844 0.00000 0.00384 0.00384 2.02585 R2 2.56096 0.01885 0.00000 0.00707 0.00707 2.56803 R3 3.24122 0.02288 0.00000 0.01393 0.01393 3.25515 R4 2.02201 0.00445 0.00000 0.00202 0.00202 2.02403 R5 2.02201 0.01142 0.00000 0.00519 0.00519 2.02720 R6 2.02201 0.00735 0.00000 0.00334 0.00334 2.02535 R7 2.02201 -0.02400 0.00000 -0.01091 -0.01091 2.01109 R8 2.56096 0.07490 0.00000 0.02811 0.02811 2.58906 R9 2.02201 0.01047 0.00000 0.00476 0.00476 2.02677 A1 2.09241 -0.07590 0.00000 -0.04211 -0.04214 2.05027 A2 1.86705 -0.07759 0.00000 -0.04224 -0.04219 1.82486 A3 2.15009 0.18831 0.00000 0.10567 0.10568 2.25577 A4 2.09836 -0.02414 0.00000 -0.01502 -0.01504 2.08331 A5 2.09241 0.05675 0.00000 0.03532 0.03529 2.12770 A6 2.09241 -0.03262 0.00000 -0.02030 -0.02032 2.07209 A7 2.09241 -0.05345 0.00000 -0.03326 -0.03327 2.05914 A8 2.09836 -0.03405 0.00000 -0.02119 -0.02119 2.07716 A9 2.09241 0.08750 0.00000 0.05445 0.05444 2.14686 A10 1.48302 0.32405 0.00000 0.19628 0.19628 1.67930 A11 1.56919 -0.08588 0.00000 -0.02814 -0.02814 1.54105 A12 3.05220 0.23817 0.00000 0.16815 0.16815 3.22035 A13 3.14159 0.00534 0.00000 0.00443 0.00443 3.14602 D1 0.00000 0.00433 0.00000 0.00169 0.00163 0.00163 D2 3.14159 0.02097 0.00000 0.01516 0.01510 -3.12650 D3 -2.46278 -0.02468 0.00000 -0.01816 -0.01810 -2.48088 D4 0.67881 -0.00804 0.00000 -0.00469 -0.00463 0.67418 D5 -3.07383 -0.04340 0.00000 -0.03703 -0.03716 -3.11099 D6 -0.53773 -0.03230 0.00000 -0.02783 -0.02770 -0.56543 D7 -2.86091 -0.00227 0.00000 -0.00178 -0.00178 -2.86269 D8 0.28068 -0.00761 0.00000 -0.00621 -0.00621 0.27447 D9 0.28068 0.00656 0.00000 0.00537 0.00537 0.28605 D10 -2.86091 0.00122 0.00000 0.00094 0.00094 -2.85997 Item Value Threshold Converged? Maximum Force 0.324046 0.000450 NO RMS Force 0.087417 0.000300 NO Maximum Displacement 0.696892 0.001800 NO RMS Displacement 0.249407 0.001200 NO Predicted change in Energy=-1.417213D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.764979 -4.497502 1.701927 2 1 0 -5.834206 -4.564416 1.741033 3 6 0 -4.216704 -3.256075 1.631355 4 1 0 -4.858269 -2.398504 1.618770 5 1 0 -3.155830 -3.107104 1.575332 6 6 0 -2.875671 -5.610636 2.441433 7 1 0 -2.165649 -6.389671 2.635498 8 1 0 -2.502829 -4.651454 2.170268 9 6 0 -4.212670 -5.885627 2.559392 10 1 0 -3.949588 -6.774129 3.099438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072032 0.000000 3 C 1.358943 2.083290 0.000000 4 H 2.102716 2.378776 1.071071 0.000000 5 H 2.130398 3.053672 1.072747 1.844533 0.000000 6 C 2.314178 3.215286 2.828171 3.863323 2.663886 7 H 3.347891 4.194036 3.877442 4.920707 3.588824 8 H 2.315247 3.360043 2.274835 3.305758 1.779150 9 C 1.722551 2.246038 2.788514 3.669005 3.131369 10 H 2.793014 3.206225 3.821429 4.707885 4.049694 6 7 8 9 10 6 C 0.000000 7 H 1.071769 0.000000 8 H 1.064224 1.830719 0.000000 9 C 1.370073 2.109538 2.144332 0.000000 10 H 1.714638 1.882947 2.731707 1.072520 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686344 0.602877 -0.206670 2 1 0 1.036657 1.609444 -0.091109 3 6 0 1.560382 -0.400599 0.068688 4 1 0 2.553688 -0.158987 0.388315 5 1 0 1.289393 -1.433253 -0.036073 6 6 0 -1.255203 -0.645012 -0.037592 7 1 0 -2.267339 -0.972748 -0.167436 8 1 0 -0.489024 -1.383507 -0.024585 9 6 0 -1.004134 0.693582 0.111505 10 1 0 -2.047713 0.833966 0.315302 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2052139 5.8846809 4.5875164 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 70.4654517577 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999269 0.008109 -0.004880 0.037031 Ang= 4.38 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) = 0.192199690470 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0149 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 -0.020770032 -0.033253757 0.085697494 2 1 -0.009157523 -0.007190463 -0.010066866 3 6 -0.004646113 -0.050688455 -0.002337477 4 1 0.000656677 0.004791661 -0.011293919 5 1 0.003168891 0.006242144 0.004745584 6 6 -0.002598752 0.000064577 -0.001658318 7 1 0.011386292 0.002944903 0.005050553 8 1 0.015160587 0.001626892 -0.005917539 9 6 0.079728093 0.104462174 -0.073558419 10 1 -0.072928120 -0.028999674 0.009338907 ------------------------------------------------------------------- Cartesian Forces: Max 0.104462174 RMS 0.037105399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108100822 RMS 0.030151281 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.12D-02 DEPred=-1.42D-01 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1376D-01 Trust test= 5.02D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.01591 0.02676 0.02681 0.02682 Eigenvalues --- 0.02687 0.02773 0.07446 0.15266 0.15957 Eigenvalues --- 0.16000 0.16000 0.16241 0.16826 0.22006 Eigenvalues --- 0.37114 0.37168 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.52664 0.53388 1.61941 RFO step: Lambda=-3.24556307D-01 EMin= 2.35096963D-03 Quartic linear search produced a step of 1.43674. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.17000681 RMS(Int)= 0.07393028 Iteration 2 RMS(Cart)= 0.14137766 RMS(Int)= 0.02164854 Iteration 3 RMS(Cart)= 0.05109746 RMS(Int)= 0.00127662 Iteration 4 RMS(Cart)= 0.00144064 RMS(Int)= 0.00072100 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00072100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02585 0.00922 0.00552 0.01394 0.01946 2.04530 R2 2.56803 -0.03610 0.01016 -0.06281 -0.05264 2.51539 R3 3.25515 -0.08791 0.02001 -0.23900 -0.21899 3.03616 R4 2.02403 0.00358 0.00291 0.00493 0.00784 2.03187 R5 2.02720 0.00375 0.00746 0.00241 0.00987 2.03707 R6 2.02535 0.00632 0.00480 0.00892 0.01372 2.03907 R7 2.01109 0.00829 -0.01568 0.02546 0.00978 2.02087 R8 2.58906 0.02452 0.04038 0.00621 0.04659 2.63565 R9 2.02677 0.01084 0.00684 0.01618 0.02302 2.04978 A1 2.05027 0.00943 -0.06054 0.05611 -0.00681 2.04347 A2 1.82486 0.00401 -0.06062 0.04220 -0.02079 1.80407 A3 2.25577 -0.00367 0.15184 -0.06980 0.07990 2.33568 A4 2.08331 0.00158 -0.02162 0.01070 -0.01117 2.07214 A5 2.12770 0.00485 0.05070 -0.00200 0.04845 2.17615 A6 2.07209 -0.00649 -0.02920 -0.00895 -0.03841 2.03369 A7 2.05914 -0.01522 -0.04780 -0.02707 -0.07491 1.98424 A8 2.07716 0.00378 -0.03045 0.01934 -0.01115 2.06601 A9 2.14686 0.01144 0.07822 0.00770 0.08588 2.23274 A10 1.67930 0.05781 0.28201 0.08527 0.36728 2.04658 A11 1.54105 0.05029 -0.04043 0.24893 0.20850 1.74955 A12 3.22035 0.10810 0.24158 0.33420 0.57578 3.79613 A13 3.14602 0.00007 0.00637 0.00125 0.00762 3.15364 D1 0.00163 0.00086 0.00234 0.00069 0.00324 0.00487 D2 -3.12650 0.00614 0.02169 0.02257 0.04447 -3.08203 D3 -2.48088 -0.02029 -0.02600 -0.07602 -0.10223 -2.58311 D4 0.67418 -0.01501 -0.00665 -0.05414 -0.06100 0.61318 D5 -3.11099 -0.01304 -0.05340 -0.06000 -0.11387 3.05833 D6 -0.56543 0.00810 -0.03980 0.01952 -0.01981 -0.58523 D7 -2.86269 -0.00523 -0.00256 -0.01971 -0.02226 -2.88496 D8 0.27447 -0.00530 -0.00892 -0.02096 -0.02988 0.24459 D9 0.28605 -0.00407 0.00771 -0.01423 -0.00652 0.27953 D10 -2.85997 -0.00413 0.00135 -0.01548 -0.01414 -2.87411 Item Value Threshold Converged? Maximum Force 0.108101 0.000450 NO RMS Force 0.030151 0.000300 NO Maximum Displacement 1.027118 0.001800 NO RMS Displacement 0.348958 0.001200 NO Predicted change in Energy=-1.032219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.728443 -4.427405 1.756543 2 1 0 -5.786400 -4.647766 1.816568 3 6 0 -4.382721 -3.150143 1.612088 4 1 0 -5.158278 -2.406791 1.566985 5 1 0 -3.371325 -2.798768 1.487047 6 6 0 -2.651210 -5.752338 2.470047 7 1 0 -2.178273 -6.688114 2.724918 8 1 0 -1.959301 -4.965215 2.257168 9 6 0 -4.044552 -5.690521 2.476406 10 1 0 -4.275890 -6.608057 3.006674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082329 0.000000 3 C 1.331086 2.062766 0.000000 4 H 2.074505 2.340683 1.075219 0.000000 5 H 2.137020 3.059406 1.077971 1.831185 0.000000 6 C 2.565040 3.387703 3.241240 4.277101 3.195063 7 H 3.542869 4.243430 4.314536 5.343310 4.252377 8 H 2.864962 3.865435 3.095735 4.153955 2.698220 9 C 1.606665 2.134657 2.704612 3.584734 3.129585 10 H 2.553991 2.746040 3.730074 4.527908 4.199784 6 7 8 9 10 6 C 0.000000 7 H 1.079030 0.000000 8 H 1.069401 1.798644 0.000000 9 C 1.394727 2.130715 2.218649 0.000000 10 H 1.913063 2.117969 2.937222 1.084699 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762317 0.504207 -0.174889 2 1 0 1.101430 1.530737 -0.123160 3 6 0 1.665884 -0.444977 0.058362 4 1 0 2.674715 -0.152746 0.288490 5 1 0 1.475654 -1.503672 -0.012325 6 6 0 -1.572705 -0.546702 -0.024263 7 1 0 -2.645856 -0.460199 -0.096174 8 1 0 -1.222003 -1.556960 -0.026328 9 6 0 -0.819208 0.622103 0.082503 10 1 0 -1.601670 1.335051 0.319214 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5356512 5.0294240 4.1238827 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 69.3832995314 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998747 0.008725 -0.006414 0.048850 Ang= 5.74 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) = 0.104274348581 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0080 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 -0.001482536 -0.062926984 0.077146406 2 1 -0.010152339 -0.003786768 -0.008451155 3 6 0.015708268 -0.016593500 -0.005365614 4 1 0.000252460 0.005837642 -0.009027569 5 1 0.000165184 0.002032075 0.005666646 6 6 -0.050729720 0.008411246 -0.002153113 7 1 0.003838768 0.002135252 0.005437908 8 1 -0.003097395 0.001780517 -0.007314699 9 6 0.091157524 0.055246214 -0.047295900 10 1 -0.045660215 0.007864307 -0.008642909 ------------------------------------------------------------------- Cartesian Forces: Max 0.091157524 RMS 0.031299287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088087452 RMS 0.022961799 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.79D-02 DEPred=-1.03D-02 R= 8.52D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-01 DXNew= 8.4853D-01 2.3608D+00 Trust test= 8.52D+00 RLast= 7.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.189 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.54935. Iteration 1 RMS(Cart)= 0.20468751 RMS(Int)= 0.14628313 Iteration 2 RMS(Cart)= 0.12271558 RMS(Int)= 0.08667484 Iteration 3 RMS(Cart)= 0.13622756 RMS(Int)= 0.03574560 Iteration 4 RMS(Cart)= 0.09355155 RMS(Int)= 0.00396319 Iteration 5 RMS(Cart)= 0.00469240 RMS(Int)= 0.00256120 Iteration 6 RMS(Cart)= 0.00000200 RMS(Int)= 0.00256120 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00256120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04530 0.01023 0.03015 0.00000 0.03015 2.07545 R2 2.51539 -0.00324 -0.08156 0.00000 -0.08156 2.43383 R3 3.03616 -0.08809 -0.33930 0.00000 -0.33930 2.69686 R4 2.03187 0.00423 0.01214 0.00000 0.01214 2.04401 R5 2.03707 0.00016 0.01529 0.00000 0.01529 2.05236 R6 2.03907 0.00112 0.02126 0.00000 0.02126 2.06033 R7 2.02087 0.00076 0.01516 0.00000 0.01516 2.03603 R8 2.63565 -0.05047 0.07218 0.00000 0.07218 2.70783 R9 2.04978 -0.00114 0.03566 0.00000 0.03566 2.08545 A1 2.04347 0.01221 -0.01055 0.00000 -0.01893 2.02453 A2 1.80407 0.01503 -0.03221 0.00000 -0.04067 1.76340 A3 2.33568 -0.02326 0.12380 0.00000 0.11582 2.45149 A4 2.07214 0.00603 -0.01731 0.00000 -0.01808 2.05406 A5 2.17615 -0.00147 0.07507 0.00000 0.07430 2.25045 A6 2.03369 -0.00466 -0.05950 0.00000 -0.06027 1.97341 A7 1.98424 0.00062 -0.11606 0.00000 -0.11615 1.86809 A8 2.06601 0.00800 -0.01727 0.00000 -0.01736 2.04865 A9 2.23274 -0.00862 0.13306 0.00000 0.13298 2.36571 A10 2.04658 0.00169 0.56905 0.00000 0.56905 2.61563 A11 1.74955 0.04719 0.32304 0.00000 0.32304 2.07259 A12 3.79613 0.04889 0.89209 0.00000 0.89209 4.68822 A13 3.15364 -0.00047 0.01180 0.00000 0.01180 3.16544 D1 0.00487 0.00112 0.00503 0.00000 0.00566 0.01053 D2 -3.08203 0.00350 0.06890 0.00000 0.06946 -3.01257 D3 -2.58311 -0.01583 -0.15839 0.00000 -0.15895 -2.74206 D4 0.61318 -0.01345 -0.09452 0.00000 -0.09515 0.51803 D5 3.05833 -0.00809 -0.17642 0.00000 -0.17718 2.88114 D6 -0.58523 0.00843 -0.03069 0.00000 -0.02992 -0.61515 D7 -2.88496 -0.00551 -0.03450 0.00000 -0.03449 -2.91945 D8 0.24459 -0.00504 -0.04630 0.00000 -0.04630 0.19829 D9 0.27953 -0.00556 -0.01010 0.00000 -0.01010 0.26943 D10 -2.87411 -0.00509 -0.02190 0.00000 -0.02190 -2.89601 Item Value Threshold Converged? Maximum Force 0.088087 0.000450 NO RMS Force 0.022962 0.000300 NO Maximum Displacement 1.253011 0.001800 NO RMS Displacement 0.517361 0.001200 NO Predicted change in Energy=-6.816743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.580903 -4.359681 1.834132 2 1 0 -5.563939 -4.842272 1.917617 3 6 0 -4.591690 -3.086418 1.640643 4 1 0 -5.553438 -2.594480 1.585933 5 1 0 -3.760878 -2.422250 1.421169 6 6 0 -2.415308 -5.943411 2.489149 7 1 0 -2.344399 -6.974579 2.836101 8 1 0 -1.407960 -5.576788 2.381104 9 6 0 -3.727614 -5.390249 2.330609 10 1 0 -4.590266 -5.944992 2.737989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098283 0.000000 3 C 1.287925 2.026082 0.000000 4 H 2.030606 2.272157 1.081645 0.000000 5 H 2.143972 3.058431 1.086064 1.808336 0.000000 6 C 2.761711 3.384233 3.690394 4.677499 3.917872 7 H 3.583794 3.969355 4.647282 5.571904 4.973142 8 H 3.442106 4.245762 4.109302 5.168312 4.050779 9 C 1.427116 1.960339 2.555448 3.421184 3.104385 10 H 1.824899 1.684351 3.061962 3.671630 3.851183 6 7 8 9 10 6 C 0.000000 7 H 1.090280 0.000000 8 H 1.077421 1.742917 0.000000 9 C 1.432924 2.163078 2.327690 0.000000 10 H 2.189148 2.472568 3.223354 1.103570 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769789 0.355326 -0.124582 2 1 0 0.976232 1.433754 -0.149047 3 6 0 1.790461 -0.411084 0.047453 4 1 0 2.757881 0.058651 0.163227 5 1 0 1.846749 -1.494524 -0.002801 6 6 0 -1.898928 -0.345792 -0.008679 7 1 0 -2.809098 0.253042 0.032553 8 1 0 -2.202206 -1.379140 -0.041083 9 6 0 -0.648297 0.352222 0.035683 10 1 0 -0.647708 1.424186 0.297904 --------------------------------------------------------------------- Rotational constants (GHZ): 33.2800803 4.2261205 3.7702629 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 69.3604438097 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999161 0.006532 -0.007508 0.039715 Ang= 4.69 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) = 0.110935816441 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0085 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 -0.002626586 -0.027193128 0.010741739 2 1 -0.019554825 0.001910329 -0.009069150 3 6 0.010423721 0.065755277 -0.022180957 4 1 -0.001928964 0.008762689 -0.004868530 5 1 0.000561585 -0.002878944 0.007664392 6 6 -0.092332015 0.037421303 -0.009269901 7 1 -0.004771252 0.005393812 0.003107962 8 1 -0.012626242 0.011008272 -0.010133425 9 6 0.108155350 -0.064682585 0.019515221 10 1 0.014699227 -0.035497026 0.014492649 ------------------------------------------------------------------- Cartesian Forces: Max 0.108155350 RMS 0.034073791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123073700 RMS 0.033086778 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49128. Iteration 1 RMS(Cart)= 0.16138022 RMS(Int)= 0.04375245 Iteration 2 RMS(Cart)= 0.10330536 RMS(Int)= 0.00443135 Iteration 3 RMS(Cart)= 0.00575316 RMS(Int)= 0.00035958 Iteration 4 RMS(Cart)= 0.00000651 RMS(Int)= 0.00035953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 0.01597 -0.01481 0.00000 -0.01481 2.06064 R2 2.43383 0.07366 0.04007 0.00000 0.04007 2.47390 R3 2.69686 0.04748 0.16669 0.00000 0.16669 2.86355 R4 2.04401 0.00595 -0.00597 0.00000 -0.00597 2.03805 R5 2.05236 -0.00288 -0.00751 0.00000 -0.00751 2.04485 R6 2.06033 -0.00442 -0.01044 0.00000 -0.01044 2.04989 R7 2.03603 -0.00704 -0.00745 0.00000 -0.00745 2.02858 R8 2.70783 -0.12307 -0.03546 0.00000 -0.03546 2.67237 R9 2.08545 0.01170 -0.01752 0.00000 -0.01752 2.06793 A1 2.02453 0.00382 0.00930 0.00000 0.01048 2.03501 A2 1.76340 0.03067 0.01998 0.00000 0.02117 1.78457 A3 2.45149 -0.03379 -0.05690 0.00000 -0.05580 2.39569 A4 2.05406 0.01224 0.00888 0.00000 0.00899 2.06305 A5 2.25045 -0.00888 -0.03650 0.00000 -0.03640 2.21406 A6 1.97341 -0.00312 0.02961 0.00000 0.02972 2.00313 A7 1.86809 0.01469 0.05706 0.00000 0.05707 1.92516 A8 2.04865 0.00523 0.00853 0.00000 0.00854 2.05719 A9 2.36571 -0.01994 -0.06533 0.00000 -0.06532 2.30040 A10 2.61563 -0.05772 -0.27956 0.00000 -0.27956 2.33607 A11 2.07259 -0.01205 -0.15870 0.00000 -0.15870 1.91388 A12 4.68822 -0.06977 -0.43826 0.00000 -0.43826 4.24996 A13 3.16544 -0.00161 -0.00580 0.00000 -0.00580 3.15964 D1 0.01053 0.00301 -0.00278 0.00000 -0.00289 0.00764 D2 -3.01257 0.00022 -0.03412 0.00000 -0.03422 -3.04679 D3 -2.74206 -0.00913 0.07809 0.00000 0.07819 -2.66387 D4 0.51803 -0.01191 0.04674 0.00000 0.04685 0.56488 D5 2.88114 -0.00738 0.08705 0.00000 0.08719 2.96834 D6 -0.61515 0.00206 0.01470 0.00000 0.01455 -0.60060 D7 -2.91945 -0.00521 0.01695 0.00000 0.01695 -2.90250 D8 0.19829 -0.00360 0.02274 0.00000 0.02274 0.22104 D9 0.26943 -0.00534 0.00496 0.00000 0.00496 0.27439 D10 -2.89601 -0.00373 0.01076 0.00000 0.01076 -2.88525 Item Value Threshold Converged? Maximum Force 0.123074 0.000450 NO RMS Force 0.033087 0.000300 NO Maximum Displacement 0.723565 0.001800 NO RMS Displacement 0.255524 0.001200 NO Predicted change in Energy=-3.290310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.665311 -4.387142 1.798876 2 1 0 -5.693863 -4.742225 1.870056 3 6 0 -4.500234 -3.100070 1.625628 4 1 0 -5.378351 -2.476252 1.571779 5 1 0 -3.565507 -2.583066 1.452691 6 6 0 -2.509461 -5.855284 2.478475 7 1 0 -2.237091 -6.862560 2.774955 8 1 0 -1.628574 -5.262560 2.320114 9 6 0 -3.885441 -5.538073 2.401678 10 1 0 -4.472560 -6.327886 2.880194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090445 0.000000 3 C 1.309129 2.044790 0.000000 4 H 2.052193 2.307195 1.078488 0.000000 5 H 2.141052 3.060402 1.082088 1.819888 0.000000 6 C 2.695364 3.427754 3.504530 4.524432 3.588158 7 H 3.602316 4.154990 4.538623 5.527643 4.671952 8 H 3.203095 4.123091 3.661299 4.731209 3.418161 9 C 1.515325 2.046066 2.631365 3.506031 3.120096 10 H 2.229997 2.241937 3.463163 4.167431 4.109037 6 7 8 9 10 6 C 0.000000 7 H 1.084753 0.000000 8 H 1.073481 1.771206 0.000000 9 C 1.414158 2.147245 2.275084 0.000000 10 H 2.058760 2.300930 3.088182 1.094299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780963 0.426493 -0.149207 2 1 0 1.068084 1.478427 -0.141093 3 6 0 1.737983 -0.443857 0.051847 4 1 0 2.737106 -0.073464 0.218273 5 1 0 1.657174 -1.521548 -0.002614 6 6 0 -1.765889 -0.445752 -0.016077 7 1 0 -2.784665 -0.073770 -0.036446 8 1 0 -1.760856 -1.519097 -0.032364 9 6 0 -0.717972 0.500758 0.060291 10 1 0 -1.127353 1.483598 0.313123 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8593659 4.5378866 3.8906634 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 69.1356938195 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 0.003889 -0.004169 0.025292 Ang= 2.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.001983 0.003367 -0.015249 Ang= -1.80 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) = 0.807550389935E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0062 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 0.005747231 -0.062192678 0.053038810 2 1 -0.012829596 -0.001497609 -0.007657780 3 6 0.018053825 0.022240878 -0.013020328 4 1 -0.000621835 0.007325969 -0.006930771 5 1 -0.000091392 -0.000646236 0.006528246 6 6 -0.076709011 0.020911710 -0.004871138 7 1 -0.001129880 0.003207967 0.004584002 8 1 -0.009302773 0.005288809 -0.008213440 9 6 0.087112643 0.000591907 -0.016206942 10 1 -0.010229212 0.004769280 -0.007250659 ------------------------------------------------------------------- Cartesian Forces: Max 0.087112643 RMS 0.027487123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091847408 RMS 0.021588730 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01591 0.02294 0.02681 0.02682 Eigenvalues --- 0.02690 0.02706 0.09300 0.13950 0.15783 Eigenvalues --- 0.16000 0.16017 0.16144 0.16780 0.21804 Eigenvalues --- 0.34110 0.37150 0.37230 0.37230 0.37230 Eigenvalues --- 0.37285 0.39889 0.55065 0.65806 RFO step: Lambda=-3.87225401D-02 EMin= 2.32161343D-03 Quartic linear search produced a step of -0.00409. Iteration 1 RMS(Cart)= 0.15379596 RMS(Int)= 0.00933368 Iteration 2 RMS(Cart)= 0.00993398 RMS(Int)= 0.00125738 Iteration 3 RMS(Cart)= 0.00004008 RMS(Int)= 0.00125696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 0.01209 -0.00006 0.02319 0.02313 2.08377 R2 2.47390 0.03240 0.00017 0.07633 0.07650 2.55039 R3 2.86355 -0.04440 0.00071 -0.11687 -0.11617 2.74738 R4 2.03805 0.00509 -0.00003 0.01010 0.01007 2.04812 R5 2.04485 -0.00143 -0.00003 -0.00472 -0.00475 2.04010 R6 2.04989 -0.00201 -0.00004 -0.00838 -0.00842 2.04146 R7 2.02858 -0.00350 -0.00003 -0.01725 -0.01729 2.01130 R8 2.67237 -0.09185 -0.00015 -0.16270 -0.16285 2.50952 R9 2.06793 -0.00112 -0.00007 -0.00972 -0.00980 2.05813 A1 2.03501 0.00903 0.00003 0.02702 0.02293 2.05794 A2 1.78457 0.01991 0.00008 0.08258 0.07863 1.86320 A3 2.39569 -0.02698 -0.00025 -0.04928 -0.05351 2.34218 A4 2.06305 0.00925 0.00004 0.03690 0.03693 2.09998 A5 2.21406 -0.00545 -0.00015 -0.01650 -0.01666 2.19739 A6 2.00313 -0.00379 0.00012 -0.02110 -0.02098 1.98215 A7 1.92516 0.00806 0.00024 0.04131 0.04154 1.96670 A8 2.05719 0.00660 0.00004 0.01973 0.01976 2.07695 A9 2.30040 -0.01466 -0.00028 -0.06128 -0.06157 2.23883 A10 2.33607 -0.02293 -0.00118 -0.05246 -0.05364 2.28243 A11 1.91388 0.02442 -0.00067 0.08520 0.08453 1.99842 A12 4.24996 0.00148 -0.00185 0.03274 0.03089 4.28084 A13 3.15964 -0.00037 -0.00002 0.00166 0.00163 3.16128 D1 0.00764 0.00177 -0.00001 0.03734 0.03727 0.04491 D2 -3.04679 0.00166 -0.00014 0.04843 0.04822 -2.99857 D3 -2.66387 -0.01219 0.00033 -0.18796 -0.18757 -2.85143 D4 0.56488 -0.01230 0.00020 -0.17687 -0.17661 0.38827 D5 2.96834 -0.00676 0.00037 -0.19173 -0.19222 2.77612 D6 -0.60060 0.00584 0.00006 0.00823 0.00915 -0.59146 D7 -2.90250 -0.00508 0.00007 -0.07030 -0.07023 -2.97274 D8 0.22104 -0.00471 0.00010 -0.07196 -0.07186 0.14917 D9 0.27439 -0.00511 0.00002 -0.06188 -0.06186 0.21253 D10 -2.88525 -0.00475 0.00005 -0.06354 -0.06350 -2.94875 Item Value Threshold Converged? Maximum Force 0.091847 0.000450 NO RMS Force 0.021589 0.000300 NO Maximum Displacement 0.335052 0.001800 NO RMS Displacement 0.156054 0.001200 NO Predicted change in Energy=-2.328102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.667936 -4.464102 1.872899 2 1 0 -5.704651 -4.826510 1.773951 3 6 0 -4.437587 -3.148287 1.680505 4 1 0 -5.260479 -2.472661 1.477924 5 1 0 -3.467945 -2.677256 1.622134 6 6 0 -2.588409 -5.792531 2.429502 7 1 0 -2.225769 -6.748065 2.779484 8 1 0 -1.802056 -5.135063 2.142812 9 6 0 -3.895019 -5.555627 2.442865 10 1 0 -4.486545 -6.315017 2.952369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102683 0.000000 3 C 1.349609 2.104903 0.000000 4 H 2.114935 2.413612 1.083818 0.000000 5 H 2.166952 3.105672 1.079576 1.809927 0.000000 6 C 2.529617 3.327749 3.312474 4.366577 3.336220 7 H 3.464472 4.099524 4.365581 5.402093 4.410663 8 H 2.955724 3.932113 3.332721 4.414878 3.014483 9 C 1.453853 2.062481 2.582800 3.507174 3.023410 10 H 2.150360 2.255683 3.412948 4.187680 4.005045 6 7 8 9 10 6 C 0.000000 7 H 1.080297 0.000000 8 H 1.064334 1.785122 0.000000 9 C 1.327980 2.078850 2.155782 0.000000 10 H 2.036984 2.308361 3.042064 1.089116 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705597 0.480421 -0.124738 2 1 0 1.014274 1.526170 -0.289168 3 6 0 1.673047 -0.442185 0.060423 4 1 0 2.714898 -0.144704 0.087106 5 1 0 1.527947 -1.510927 0.107545 6 6 0 -1.637774 -0.468545 -0.040840 7 1 0 -2.686195 -0.212787 0.008582 8 1 0 -1.475263 -1.514414 -0.152889 9 6 0 -0.733276 0.495880 0.082853 10 1 0 -1.141222 1.463236 0.372635 --------------------------------------------------------------------- Rotational constants (GHZ): 24.6742188 5.0337560 4.2226331 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 70.0692830050 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.004697 0.000304 -0.010014 Ang= -1.27 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) = 0.578537562122E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0044 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 -0.013350454 0.021839359 0.012325312 2 1 -0.003991725 0.004609558 -0.004197828 3 6 0.003129657 -0.024311051 -0.004958628 4 1 0.002259025 -0.000058082 -0.003105606 5 1 -0.000599723 -0.001993308 0.006904698 6 6 0.007647621 -0.001468379 0.002962409 7 1 0.005235886 -0.001017752 0.003645255 8 1 0.001610654 0.005067358 -0.007967223 9 6 0.008818379 0.000539593 -0.004474595 10 1 -0.010759319 -0.003207296 -0.001133794 ------------------------------------------------------------------- Cartesian Forces: Max 0.024311051 RMS 0.008128952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024719664 RMS 0.009006876 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.29D-02 DEPred=-2.33D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.4270D+00 1.3437D+00 Trust test= 9.84D-01 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01591 0.02101 0.02571 0.02682 Eigenvalues --- 0.02689 0.02728 0.09254 0.13009 0.15468 Eigenvalues --- 0.15983 0.16050 0.16146 0.17028 0.21808 Eigenvalues --- 0.34058 0.36994 0.37193 0.37230 0.37250 Eigenvalues --- 0.37575 0.37986 0.53822 0.82978 RFO step: Lambda=-1.28886281D-02 EMin= 2.37266655D-03 Quartic linear search produced a step of 0.13495. Iteration 1 RMS(Cart)= 0.17059440 RMS(Int)= 0.01661375 Iteration 2 RMS(Cart)= 0.01909856 RMS(Int)= 0.00179927 Iteration 3 RMS(Cart)= 0.00026260 RMS(Int)= 0.00178502 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00178502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08377 0.00261 0.00312 0.00416 0.00728 2.09105 R2 2.55039 -0.02472 0.01032 -0.02744 -0.01711 2.53328 R3 2.74738 0.00401 -0.01568 0.08349 0.06782 2.81520 R4 2.04812 -0.00117 0.00136 -0.00438 -0.00302 2.04510 R5 2.04010 -0.00178 -0.00064 -0.00683 -0.00747 2.03263 R6 2.04146 0.00384 -0.00114 0.00715 0.00602 2.04748 R7 2.01130 0.00647 -0.00233 0.01133 0.00900 2.02030 R8 2.50952 0.01381 -0.02198 0.00743 -0.01455 2.49497 R9 2.05813 0.00755 -0.00132 0.01456 0.01324 2.07137 A1 2.05794 0.00425 0.00309 0.00883 0.00653 2.06447 A2 1.86320 0.01846 0.01061 0.10163 0.10689 1.97009 A3 2.34218 -0.02202 -0.00722 -0.08116 -0.09375 2.24843 A4 2.09998 0.00388 0.00498 0.02219 0.02679 2.12676 A5 2.19739 -0.00435 -0.00225 -0.02359 -0.02622 2.17117 A6 1.98215 0.00065 -0.00283 0.00561 0.00240 1.98454 A7 1.96670 0.00011 0.00561 0.00867 0.01415 1.98085 A8 2.07695 0.00813 0.00267 0.04515 0.04768 2.12463 A9 2.23883 -0.00820 -0.00831 -0.05273 -0.06117 2.17766 A10 2.28243 -0.01446 -0.00724 -0.07036 -0.07760 2.20483 A11 1.99842 0.01500 0.01141 0.07063 0.08203 2.08045 A12 4.28084 0.00054 0.00417 0.00027 0.00443 4.28528 A13 3.16128 -0.00036 0.00022 -0.00578 -0.00556 3.15571 D1 0.04491 0.00074 0.00503 0.03028 0.03427 0.07918 D2 -2.99857 -0.00170 0.00651 -0.02626 -0.02081 -3.01937 D3 -2.85143 -0.00662 -0.02531 -0.16402 -0.18828 -3.03971 D4 0.38827 -0.00906 -0.02383 -0.22056 -0.24335 0.14492 D5 2.77612 -0.00328 -0.02594 -0.18107 -0.20930 2.56682 D6 -0.59146 0.00272 0.00123 -0.00854 -0.00501 -0.59647 D7 -2.97274 -0.00322 -0.00948 -0.07347 -0.08295 -3.05568 D8 0.14917 -0.00286 -0.00970 -0.06769 -0.07738 0.07179 D9 0.21253 -0.00471 -0.00835 -0.10757 -0.11592 0.09661 D10 -2.94875 -0.00434 -0.00857 -0.10179 -0.11035 -3.05910 Item Value Threshold Converged? Maximum Force 0.024720 0.000450 NO RMS Force 0.009007 0.000300 NO Maximum Displacement 0.455581 0.001800 NO RMS Displacement 0.179080 0.001200 NO Predicted change in Energy=-8.619635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736572 -4.490186 1.913796 2 1 0 -5.754754 -4.813292 1.625120 3 6 0 -4.398514 -3.207419 1.720642 4 1 0 -5.111722 -2.476512 1.362445 5 1 0 -3.408500 -2.811808 1.863217 6 6 0 -2.619798 -5.747806 2.393862 7 1 0 -2.114559 -6.620295 2.790632 8 1 0 -1.959679 -5.049106 1.925861 9 6 0 -3.925874 -5.590703 2.506214 10 1 0 -4.506421 -6.327992 3.072656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106537 0.000000 3 C 1.340553 2.104124 0.000000 4 H 2.121228 2.437833 1.082218 0.000000 5 H 2.140861 3.093143 1.075622 1.806699 0.000000 6 C 2.508547 3.360391 3.173425 4.239679 3.086053 7 H 3.490152 4.227847 4.243707 5.309768 4.127827 8 H 2.832609 3.814268 3.062979 4.107439 2.666179 9 C 1.489741 2.173820 2.553537 3.523155 2.898858 10 H 2.184824 2.438854 3.402582 4.257359 3.877077 6 7 8 9 10 6 C 0.000000 7 H 1.083480 0.000000 8 H 1.069095 1.800125 0.000000 9 C 1.320280 2.102812 2.120391 0.000000 10 H 2.087276 2.426104 3.071902 1.096123 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721346 0.529900 -0.111313 2 1 0 1.105309 1.507431 -0.459782 3 6 0 1.597979 -0.466985 0.075287 4 1 0 2.664195 -0.318136 -0.035272 5 1 0 1.324596 -1.481327 0.306228 6 6 0 -1.572016 -0.485812 -0.071013 7 1 0 -2.644688 -0.380216 0.039225 8 1 0 -1.265415 -1.477623 -0.326496 9 6 0 -0.751603 0.532360 0.111712 10 1 0 -1.158232 1.493092 0.448066 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5077950 5.3459323 4.3984986 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 70.2706306681 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000644 0.003524 0.001504 Ang= -0.45 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) = 0.492263537650E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0038 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 0.000197590 -0.002641406 0.003654890 2 1 0.004131581 -0.000025306 0.003876878 3 6 0.000589097 -0.013949137 -0.000490438 4 1 0.001553304 -0.000238939 -0.001099526 5 1 0.000849826 0.000768771 0.004204577 6 6 0.014191117 -0.003558318 0.001219393 7 1 0.002000411 0.001222069 0.000866007 8 1 0.003220768 0.002946532 -0.004866443 9 6 -0.023188859 0.014235238 -0.005119667 10 1 -0.003544836 0.001240496 -0.002245671 ------------------------------------------------------------------- Cartesian Forces: Max 0.023188859 RMS 0.006634643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019902305 RMS 0.006430813 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.63D-03 DEPred=-8.62D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.2598D+00 1.4224D+00 Trust test= 1.00D+00 RLast= 4.74D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01591 0.02218 0.02336 0.02683 Eigenvalues --- 0.02686 0.02760 0.09364 0.13246 0.15282 Eigenvalues --- 0.16036 0.16091 0.16136 0.17215 0.20843 Eigenvalues --- 0.34716 0.37176 0.37230 0.37243 0.37296 Eigenvalues --- 0.37426 0.40810 0.54295 0.72781 RFO step: Lambda=-4.81188212D-03 EMin= 2.39906451D-03 Quartic linear search produced a step of 0.29806. Iteration 1 RMS(Cart)= 0.16294922 RMS(Int)= 0.01421308 Iteration 2 RMS(Cart)= 0.01835428 RMS(Int)= 0.00070953 Iteration 3 RMS(Cart)= 0.00022020 RMS(Int)= 0.00069020 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09105 -0.00481 0.00217 -0.01520 -0.01303 2.07802 R2 2.53328 -0.01246 -0.00510 -0.01202 -0.01712 2.51616 R3 2.81520 -0.01990 0.02021 -0.08104 -0.06083 2.75437 R4 2.04510 -0.00082 -0.00090 -0.00242 -0.00332 2.04177 R5 2.03263 0.00162 -0.00223 0.00477 0.00254 2.03517 R6 2.04748 0.00027 0.00179 -0.00079 0.00100 2.04848 R7 2.02030 0.00604 0.00268 0.01460 0.01728 2.03758 R8 2.49497 0.01937 -0.00434 0.02934 0.02500 2.51997 R9 2.07137 -0.00012 0.00395 -0.00154 0.00240 2.07378 A1 2.06447 0.00782 0.00195 0.03155 0.03172 2.09619 A2 1.97009 0.00351 0.03186 0.00998 0.04005 2.01015 A3 2.24843 -0.01133 -0.02794 -0.04197 -0.07170 2.17673 A4 2.12676 0.00170 0.00798 0.01221 0.01904 2.14580 A5 2.17117 -0.00152 -0.00782 -0.00485 -0.01381 2.15736 A6 1.98454 -0.00011 0.00071 -0.00493 -0.00536 1.97918 A7 1.98085 -0.00114 0.00422 -0.00718 -0.00308 1.97776 A8 2.12463 0.00276 0.01421 0.01342 0.02751 2.15215 A9 2.17766 -0.00162 -0.01823 -0.00612 -0.02447 2.15320 A10 2.20483 -0.00529 -0.02313 -0.01176 -0.03489 2.16994 A11 2.08045 0.00682 0.02445 0.00928 0.03373 2.11418 A12 4.28528 0.00153 0.00132 -0.00248 -0.00116 4.28412 A13 3.15571 -0.00019 -0.00166 -0.00038 -0.00203 3.15368 D1 0.07918 -0.00114 0.01021 -0.04995 -0.04013 0.03905 D2 -3.01937 -0.00319 -0.00620 -0.12355 -0.13011 3.13370 D3 -3.03971 -0.00144 -0.05612 -0.02428 -0.08004 -3.11976 D4 0.14492 -0.00349 -0.07253 -0.09788 -0.17002 -0.02510 D5 2.56682 -0.00028 -0.06238 -0.15276 -0.21591 2.35092 D6 -0.59647 0.00007 -0.00149 -0.17702 -0.17776 -0.77422 D7 -3.05568 -0.00148 -0.02472 -0.04699 -0.07172 -3.12740 D8 0.07179 -0.00129 -0.02307 -0.04662 -0.06968 0.00211 D9 0.09661 -0.00216 -0.03455 -0.06229 -0.09684 -0.00023 D10 -3.05910 -0.00197 -0.03289 -0.06191 -0.09480 3.12928 Item Value Threshold Converged? Maximum Force 0.019902 0.000450 NO RMS Force 0.006431 0.000300 NO Maximum Displacement 0.536774 0.001800 NO RMS Displacement 0.168186 0.001200 NO Predicted change in Energy=-3.175375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.749934 -4.524491 1.891996 2 1 0 -5.712852 -4.863294 1.483082 3 6 0 -4.380275 -3.251865 1.762968 4 1 0 -5.004134 -2.503176 1.296432 5 1 0 -3.454446 -2.858148 2.147265 6 6 0 -2.643292 -5.730216 2.342768 7 1 0 -2.067790 -6.514179 2.821600 8 1 0 -2.055520 -5.110600 1.684589 9 6 0 -3.951537 -5.559551 2.536722 10 1 0 -4.516615 -6.219597 3.207024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099640 0.000000 3 C 1.331493 2.109692 0.000000 4 H 2.122505 2.471291 1.080459 0.000000 5 H 2.126065 3.092272 1.076966 1.803179 0.000000 6 C 2.468787 3.303455 3.081478 4.133060 2.990814 7 H 3.466542 4.219422 4.136542 5.199654 3.967884 8 H 2.765215 3.671218 2.977503 3.955206 2.691580 9 C 1.457552 2.167293 2.471422 3.462327 2.774231 10 H 2.158036 2.498503 3.303229 4.207116 3.681118 6 7 8 9 10 6 C 0.000000 7 H 1.084011 0.000000 8 H 1.078240 1.806372 0.000000 9 C 1.333511 2.130956 2.126634 0.000000 10 H 2.120323 2.496412 3.099141 1.097396 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712146 0.539017 -0.147357 2 1 0 1.091348 1.454687 -0.623765 3 6 0 1.537190 -0.476717 0.098528 4 1 0 2.595133 -0.440020 -0.117805 5 1 0 1.228285 -1.395369 0.568117 6 6 0 -1.537738 -0.476315 -0.102276 7 1 0 -2.599241 -0.452046 0.116130 8 1 0 -1.216652 -1.399535 -0.557436 9 6 0 -0.714246 0.541154 0.152412 10 1 0 -1.082980 1.469449 0.606924 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6966750 5.6065762 4.6356798 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 70.6744043174 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000792 0.000362 0.004723 Ang= 0.55 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) = 0.466984474753E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.007301269 0.002662348 -0.007536725 2 1 0.001478903 -0.000841140 0.002024237 3 6 -0.001454145 0.003664530 0.001996523 4 1 0.000622558 0.000215337 -0.000876231 5 1 0.002172653 0.000773309 0.000054419 6 6 0.000927935 -0.002332191 0.001051141 7 1 -0.001132804 0.001473715 -0.000712453 8 1 0.001041890 0.000836487 -0.000703914 9 6 0.003083004 -0.007062046 0.005407046 10 1 0.000561276 0.000609652 -0.000704042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007536725 RMS 0.002907966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008971143 RMS 0.002014041 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.53D-03 DEPred=-3.18D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.3921D+00 1.2643D+00 Trust test= 7.96D-01 RLast= 4.21D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.01591 0.02144 0.02549 0.02685 Eigenvalues --- 0.02705 0.02803 0.09371 0.12692 0.15585 Eigenvalues --- 0.16026 0.16117 0.16218 0.17118 0.20510 Eigenvalues --- 0.36689 0.36971 0.37186 0.37235 0.37383 Eigenvalues --- 0.37443 0.42345 0.54226 0.72774 RFO step: Lambda=-4.30118455D-04 EMin= 2.71264594D-03 Quartic linear search produced a step of -0.10924. Iteration 1 RMS(Cart)= 0.01999407 RMS(Int)= 0.00028616 Iteration 2 RMS(Cart)= 0.00033433 RMS(Int)= 0.00008246 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 -0.00179 0.00142 -0.00725 -0.00582 2.07219 R2 2.51616 0.00471 0.00187 0.00562 0.00749 2.52365 R3 2.75437 0.00897 0.00664 0.02065 0.02729 2.78167 R4 2.04177 0.00017 0.00036 -0.00009 0.00027 2.04204 R5 2.03517 0.00217 -0.00028 0.00581 0.00553 2.04070 R6 2.04848 -0.00198 -0.00011 -0.00512 -0.00523 2.04325 R7 2.03758 0.00148 -0.00189 0.00653 0.00464 2.04222 R8 2.51997 0.00088 -0.00273 0.00450 0.00177 2.52174 R9 2.07378 -0.00109 -0.00026 -0.00363 -0.00389 2.06989 A1 2.09619 0.00203 -0.00347 0.02060 0.01697 2.11316 A2 2.01015 -0.00153 -0.00438 -0.00353 -0.00806 2.00208 A3 2.17673 -0.00048 0.00783 -0.01662 -0.00895 2.16778 A4 2.14580 0.00051 -0.00208 0.00666 0.00444 2.15024 A5 2.15736 -0.00006 0.00151 -0.00335 -0.00199 2.15537 A6 1.97918 -0.00039 0.00059 -0.00206 -0.00162 1.97756 A7 1.97776 -0.00008 0.00034 0.00056 0.00090 1.97866 A8 2.15215 -0.00034 -0.00301 0.00283 -0.00017 2.15197 A9 2.15320 0.00042 0.00267 -0.00334 -0.00066 2.15253 A10 2.16994 0.00013 0.00381 -0.00952 -0.00570 2.16424 A11 2.11418 -0.00008 -0.00368 0.01345 0.00977 2.12395 A12 4.28412 0.00005 0.00013 0.00394 0.00406 4.28818 A13 3.15368 0.00007 0.00022 0.00226 0.00248 3.15616 D1 0.03905 -0.00132 0.00438 -0.05706 -0.05275 -0.01370 D2 3.13370 0.00019 0.01421 -0.02207 -0.00793 3.12577 D3 -3.11976 -0.00038 0.00874 -0.02434 -0.01551 -3.13527 D4 -0.02510 0.00112 0.01857 0.01065 0.02931 0.00420 D5 2.35092 0.00056 0.02359 0.02249 0.04590 2.39682 D6 -0.77422 -0.00037 0.01942 -0.00902 0.01057 -0.76365 D7 -3.12740 -0.00008 0.00783 -0.01576 -0.00793 -3.13533 D8 0.00211 -0.00015 0.00761 -0.01802 -0.01041 -0.00830 D9 -0.00023 0.00020 0.01058 -0.01086 -0.00029 -0.00051 D10 3.12928 0.00012 0.01036 -0.01312 -0.00277 3.12652 Item Value Threshold Converged? Maximum Force 0.008971 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.048467 0.001800 NO RMS Displacement 0.020098 0.001200 NO Predicted change in Energy=-2.567523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.760165 -4.525173 1.885098 2 1 0 -5.732715 -4.864191 1.508730 3 6 0 -4.380885 -3.250350 1.765045 4 1 0 -4.989187 -2.494307 1.289579 5 1 0 -3.439223 -2.871509 2.133725 6 6 0 -2.641326 -5.726128 2.346275 7 1 0 -2.060508 -6.502177 2.825318 8 1 0 -2.055889 -5.092578 1.695293 9 6 0 -3.953242 -5.570907 2.534779 10 1 0 -4.523253 -6.237799 3.190603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096558 0.000000 3 C 1.335456 2.120761 0.000000 4 H 2.128735 2.493434 1.080602 0.000000 5 H 2.131035 3.101856 1.079894 1.804786 0.000000 6 C 2.478801 3.316791 3.081132 4.132037 2.971644 7 H 3.475731 4.231017 4.133123 5.196025 3.944731 8 H 2.769672 3.688633 2.967200 3.939525 2.653108 9 C 1.471995 2.172268 2.482007 3.476950 2.777015 10 H 2.166462 2.485617 3.313206 4.224301 3.691073 6 7 8 9 10 6 C 0.000000 7 H 1.081241 0.000000 8 H 1.080694 1.806639 0.000000 9 C 1.334447 2.129346 2.129197 0.000000 10 H 2.125170 2.503686 3.104089 1.095337 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719301 0.545116 -0.149841 2 1 0 1.096694 1.475547 -0.590651 3 6 0 1.537546 -0.479786 0.102135 4 1 0 2.595087 -0.460862 -0.119107 5 1 0 1.210826 -1.407555 0.547859 6 6 0 -1.536864 -0.480464 -0.101273 7 1 0 -2.595521 -0.465279 0.118040 8 1 0 -1.205046 -1.406510 -0.548749 9 6 0 -0.721997 0.546181 0.149207 10 1 0 -1.089949 1.478371 0.591242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4092550 5.6012416 4.6113937 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 70.5832660315 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000571 0.000669 -0.000022 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) = 0.464782653503E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 -0.000276312 0.001753526 -0.000023245 2 1 0.001598015 -0.000154450 0.000492642 3 6 -0.000872667 -0.002636107 -0.000331750 4 1 0.000031363 -0.000199438 0.000369567 5 1 0.000440711 0.000126974 0.000169413 6 6 -0.001387571 -0.000372646 0.000701898 7 1 -0.000442880 0.000373522 -0.000395581 8 1 0.000262435 0.000084293 0.000005588 9 6 -0.000152760 0.000470705 -0.000529087 10 1 0.000799665 0.000553621 -0.000459445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636107 RMS 0.000796156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717999 RMS 0.000755050 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.20D-04 DEPred=-2.57D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 2.3921D+00 2.6642D-01 Trust test= 8.58D-01 RLast= 8.88D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.01591 0.02309 0.02563 0.02684 Eigenvalues --- 0.02706 0.02840 0.09440 0.12974 0.14627 Eigenvalues --- 0.15644 0.16042 0.16140 0.17187 0.20360 Eigenvalues --- 0.34026 0.36864 0.37196 0.37233 0.37313 Eigenvalues --- 0.37519 0.43739 0.62335 0.73922 RFO step: Lambda=-3.68541405D-05 EMin= 2.72814207D-03 Quartic linear search produced a step of -0.11335. Iteration 1 RMS(Cart)= 0.00728159 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00003337 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07219 -0.00154 0.00066 -0.00456 -0.00390 2.06830 R2 2.52365 -0.00272 -0.00085 -0.00340 -0.00425 2.51940 R3 2.78167 -0.00159 -0.00309 0.00090 -0.00219 2.77948 R4 2.04204 -0.00032 -0.00003 -0.00071 -0.00074 2.04130 R5 2.04070 0.00049 -0.00063 0.00219 0.00156 2.04227 R6 2.04325 -0.00068 0.00059 -0.00253 -0.00194 2.04131 R7 2.04222 0.00019 -0.00053 0.00130 0.00077 2.04299 R8 2.52174 -0.00160 -0.00020 -0.00170 -0.00190 2.51984 R9 2.06989 -0.00103 0.00044 -0.00293 -0.00249 2.06739 A1 2.11316 0.00070 -0.00192 0.00624 0.00434 2.11750 A2 2.00208 -0.00058 0.00091 -0.00521 -0.00428 1.99780 A3 2.16778 -0.00012 0.00101 -0.00102 0.00001 2.16779 A4 2.15024 -0.00003 -0.00050 0.00022 -0.00026 2.14999 A5 2.15537 -0.00003 0.00023 -0.00033 -0.00007 2.15530 A6 1.97756 0.00006 0.00018 0.00011 0.00032 1.97789 A7 1.97866 -0.00008 -0.00010 -0.00056 -0.00066 1.97800 A8 2.15197 -0.00020 0.00002 -0.00148 -0.00146 2.15051 A9 2.15253 0.00027 0.00008 0.00205 0.00212 2.15466 A10 2.16424 0.00034 0.00065 0.00055 0.00120 2.16543 A11 2.12395 -0.00047 -0.00111 -0.00242 -0.00352 2.12042 A12 4.28818 -0.00013 -0.00046 -0.00187 -0.00233 4.28585 A13 3.15616 0.00000 -0.00028 0.00075 0.00047 3.15663 D1 -0.01370 0.00030 0.00598 0.00216 0.00815 -0.00555 D2 3.12577 0.00008 0.00090 0.00490 0.00581 3.13158 D3 -3.13527 0.00016 0.00176 0.00151 0.00326 -3.13201 D4 0.00420 -0.00006 -0.00332 0.00425 0.00092 0.00512 D5 2.39682 -0.00009 -0.00520 -0.01083 -0.01601 2.38081 D6 -0.76365 0.00007 -0.00120 -0.01010 -0.01133 -0.77498 D7 -3.13533 0.00013 0.00090 0.00392 0.00481 -3.13052 D8 -0.00830 0.00013 0.00118 0.00317 0.00434 -0.00396 D9 -0.00051 0.00009 0.00003 0.00414 0.00417 0.00366 D10 3.12652 0.00009 0.00031 0.00339 0.00370 3.13022 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.016175 0.001800 NO RMS Displacement 0.007293 0.001200 NO Predicted change in Energy=-2.181477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758854 -4.523685 1.883890 2 1 0 -5.724156 -4.869632 1.501221 3 6 0 -4.382941 -3.249966 1.766526 4 1 0 -4.992333 -2.495010 1.291617 5 1 0 -3.442771 -2.868924 2.139145 6 6 0 -2.642913 -5.727602 2.344581 7 1 0 -2.065969 -6.505292 2.823333 8 1 0 -2.054460 -5.098441 1.691388 9 6 0 -3.952749 -5.566975 2.535883 10 1 0 -4.519250 -6.229592 3.196861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094497 0.000000 3 C 1.333208 2.119567 0.000000 4 H 2.126222 2.493657 1.080211 0.000000 5 H 2.129663 3.100725 1.080721 1.805342 0.000000 6 C 2.477672 3.307783 3.082292 4.132572 2.975569 7 H 3.472887 4.219679 4.133079 5.195394 3.948020 8 H 2.771488 3.681736 2.973942 3.945727 2.664327 9 C 1.470835 2.166724 2.479014 3.473601 2.774340 10 H 2.165970 2.485254 3.307962 4.219107 3.683973 6 7 8 9 10 6 C 0.000000 7 H 1.080217 0.000000 8 H 1.081102 1.805730 0.000000 9 C 1.333442 2.126736 2.129835 0.000000 10 H 2.121088 2.496821 3.101796 1.094018 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719139 0.543177 -0.151477 2 1 0 1.088197 1.470319 -0.601063 3 6 0 1.537983 -0.477813 0.102525 4 1 0 2.594976 -0.457332 -0.119292 5 1 0 1.213231 -1.404824 0.553240 6 6 0 -1.537506 -0.478574 -0.102136 7 1 0 -2.595028 -0.459324 0.117285 8 1 0 -1.210576 -1.405184 -0.553014 9 6 0 -0.720130 0.543962 0.151607 10 1 0 -1.087713 1.471833 0.599729 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5031331 5.5982507 4.6179987 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 70.6123532304 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000242 0.000017 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) = 0.464541686254E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000550630 -0.000397244 0.000013799 2 1 0.000344008 -0.000128605 0.000149960 3 6 0.000076534 0.000169472 -0.000284328 4 1 0.000018494 0.000095011 0.000124661 5 1 0.000139624 0.000106353 0.000099285 6 6 -0.000002833 -0.000113702 0.000129728 7 1 0.000034238 0.000023472 -0.000088733 8 1 0.000048899 -0.000006273 0.000034843 9 6 -0.000177933 0.000087992 -0.000098632 10 1 0.000069600 0.000163524 -0.000080581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550630 RMS 0.000176046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425767 RMS 0.000142543 Search for a local minimum. Step number 10 out of a maximum of 42 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 7 8 9 10 DE= -2.41D-05 DEPred=-2.18D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 2.3921D+00 7.8710D-02 Trust test= 1.10D+00 RLast= 2.62D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00270 0.01592 0.02231 0.02565 0.02685 Eigenvalues --- 0.02699 0.02844 0.09633 0.12472 0.13129 Eigenvalues --- 0.15665 0.16043 0.16149 0.17181 0.20024 Eigenvalues --- 0.32784 0.36853 0.37184 0.37237 0.37371 Eigenvalues --- 0.37428 0.42943 0.66113 0.78328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.44252368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10682 -0.10682 Iteration 1 RMS(Cart)= 0.00219422 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06830 -0.00032 -0.00042 -0.00091 -0.00133 2.06697 R2 2.51940 0.00043 -0.00045 0.00096 0.00051 2.51991 R3 2.77948 -0.00017 -0.00023 0.00015 -0.00008 2.77939 R4 2.04130 0.00000 -0.00008 0.00003 -0.00005 2.04125 R5 2.04227 0.00019 0.00017 0.00066 0.00082 2.04309 R6 2.04131 -0.00004 -0.00021 -0.00014 -0.00035 2.04096 R7 2.04299 0.00000 0.00008 0.00010 0.00018 2.04316 R8 2.51984 0.00008 -0.00020 0.00028 0.00008 2.51992 R9 2.06739 -0.00018 -0.00027 -0.00047 -0.00074 2.06665 A1 2.11750 0.00029 0.00046 0.00203 0.00250 2.12000 A2 1.99780 -0.00020 -0.00046 -0.00145 -0.00190 1.99590 A3 2.16779 -0.00009 0.00000 -0.00058 -0.00058 2.16721 A4 2.14999 0.00012 -0.00003 0.00090 0.00086 2.15085 A5 2.15530 -0.00003 -0.00001 -0.00024 -0.00025 2.15505 A6 1.97789 -0.00009 0.00003 -0.00068 -0.00065 1.97724 A7 1.97800 -0.00009 -0.00007 -0.00065 -0.00072 1.97728 A8 2.15051 0.00007 -0.00016 0.00052 0.00036 2.15087 A9 2.15466 0.00002 0.00023 0.00013 0.00035 2.15501 A10 2.16543 0.00020 0.00013 0.00136 0.00149 2.16692 A11 2.12042 -0.00006 -0.00038 0.00026 -0.00012 2.12030 A12 4.28585 0.00014 -0.00025 0.00161 0.00137 4.28722 A13 3.15663 -0.00001 0.00005 -0.00076 -0.00071 3.15591 D1 -0.00555 0.00011 0.00087 0.00388 0.00475 -0.00080 D2 3.13158 -0.00004 0.00062 -0.00146 -0.00084 3.13074 D3 -3.13201 0.00010 0.00035 0.00346 0.00380 -3.12821 D4 0.00512 -0.00004 0.00010 -0.00188 -0.00178 0.00334 D5 2.38081 -0.00001 -0.00171 -0.00076 -0.00246 2.37835 D6 -0.77498 0.00000 -0.00121 -0.00033 -0.00154 -0.77653 D7 -3.13052 0.00003 0.00051 0.00102 0.00153 -3.12898 D8 -0.00396 0.00005 0.00046 0.00178 0.00224 -0.00171 D9 0.00366 0.00002 0.00045 0.00053 0.00098 0.00464 D10 3.13022 0.00003 0.00040 0.00130 0.00169 3.13191 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005877 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-2.067981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759122 -4.523650 1.882974 2 1 0 -5.722660 -4.872363 1.500375 3 6 0 -4.383393 -3.249604 1.765527 4 1 0 -4.993602 -2.493525 1.293522 5 1 0 -3.443686 -2.868047 2.140047 6 6 0 -2.642690 -5.728385 2.344497 7 1 0 -2.066633 -6.506552 2.823122 8 1 0 -2.053014 -5.100454 1.691068 9 6 0 -3.952401 -5.566055 2.535522 10 1 0 -4.519193 -6.226482 3.197791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093795 0.000000 3 C 1.333476 2.120681 0.000000 4 H 2.126932 2.496634 1.080185 0.000000 5 H 2.130136 3.101642 1.081157 1.805301 0.000000 6 C 2.478644 3.306286 3.083765 4.134689 2.977402 7 H 3.473511 4.217436 4.134440 5.197231 3.949884 8 H 2.773545 3.681670 2.976887 3.949833 2.668181 9 C 1.470791 2.164846 2.478828 3.473774 2.773885 10 H 2.164705 2.482578 3.306300 4.217377 3.681660 6 7 8 9 10 6 C 0.000000 7 H 1.080032 0.000000 8 H 1.081196 1.805227 0.000000 9 C 1.333485 2.126821 2.130154 0.000000 10 H 2.120725 2.496771 3.101644 1.093626 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719448 0.543231 -0.151947 2 1 0 1.085446 1.470443 -0.602180 3 6 0 1.538516 -0.477982 0.101847 4 1 0 2.596111 -0.457145 -0.116920 5 1 0 1.213824 -1.404623 0.554406 6 6 0 -1.538499 -0.477975 -0.102074 7 1 0 -2.595845 -0.457608 0.117181 8 1 0 -1.213358 -1.404943 -0.553735 9 6 0 -0.719591 0.543304 0.152015 10 1 0 -1.085422 1.470408 0.602198 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143718 5.5940995 4.6163130 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 70.6091108447 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: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 1\butadiene pm6 mo ver.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000105 0.000093 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) = 0.464524353765E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000039330 0.000023011 -0.000050927 2 1 0.000004687 0.000009555 -0.000013077 3 6 -0.000100777 -0.000019750 0.000141016 4 1 0.000054134 -0.000011611 -0.000028209 5 1 0.000006341 -0.000031245 -0.000063420 6 6 -0.000090004 0.000026702 -0.000013618 7 1 0.000050667 -0.000026906 0.000009693 8 1 -0.000030810 -0.000015888 0.000028297 9 6 0.000079154 0.000102536 -0.000059249 10 1 -0.000012723 -0.000056404 0.000049495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141016 RMS 0.000053152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075521 RMS 0.000037768 Search for a local minimum. Step number 11 out of a maximum of 42 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 7 8 9 10 11 DE= -1.73D-06 DEPred=-2.07D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.3921D+00 2.6962D-02 Trust test= 8.38D-01 RLast= 8.99D-03 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00267 0.01592 0.02156 0.02567 0.02683 Eigenvalues --- 0.02709 0.03457 0.09761 0.11269 0.13658 Eigenvalues --- 0.15668 0.16071 0.16151 0.17155 0.19772 Eigenvalues --- 0.33770 0.36838 0.37081 0.37236 0.37378 Eigenvalues --- 0.37473 0.43131 0.65758 0.78029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.15096860D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83545 0.19344 -0.02889 Iteration 1 RMS(Cart)= 0.00062994 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06697 0.00000 0.00011 -0.00020 -0.00010 2.06688 R2 2.51991 -0.00008 -0.00021 0.00012 -0.00009 2.51982 R3 2.77939 -0.00002 -0.00005 -0.00006 -0.00010 2.77929 R4 2.04125 -0.00003 -0.00001 -0.00006 -0.00007 2.04118 R5 2.04309 -0.00003 -0.00009 0.00007 -0.00002 2.04307 R6 2.04096 0.00005 0.00000 0.00010 0.00010 2.04107 R7 2.04316 -0.00004 -0.00001 -0.00007 -0.00008 2.04309 R8 2.51992 -0.00007 -0.00007 0.00002 -0.00005 2.51987 R9 2.06665 0.00007 0.00005 0.00006 0.00011 2.06677 A1 2.12000 0.00002 -0.00029 0.00050 0.00022 2.12021 A2 1.99590 0.00004 0.00019 -0.00009 0.00010 1.99600 A3 2.16721 -0.00006 0.00010 -0.00041 -0.00032 2.16689 A4 2.15085 0.00004 -0.00015 0.00042 0.00027 2.15112 A5 2.15505 -0.00003 0.00004 -0.00021 -0.00017 2.15488 A6 1.97724 -0.00001 0.00012 -0.00020 -0.00008 1.97716 A7 1.97728 -0.00001 0.00010 -0.00020 -0.00010 1.97718 A8 2.15087 0.00005 -0.00010 0.00039 0.00029 2.15116 A9 2.15501 -0.00003 0.00000 -0.00019 -0.00019 2.15482 A10 2.16692 -0.00003 -0.00021 0.00003 -0.00018 2.16674 A11 2.12030 -0.00002 -0.00008 -0.00006 -0.00014 2.12016 A12 4.28722 -0.00004 -0.00029 -0.00003 -0.00032 4.28690 A13 3.15591 0.00000 0.00013 -0.00010 0.00004 3.15595 D1 -0.00080 -0.00004 -0.00055 -0.00048 -0.00103 -0.00183 D2 3.13074 0.00006 0.00031 0.00132 0.00162 3.13237 D3 -3.12821 -0.00005 -0.00053 -0.00061 -0.00114 -3.12935 D4 0.00334 0.00005 0.00032 0.00119 0.00151 0.00485 D5 2.37835 0.00000 -0.00006 -0.00114 -0.00119 2.37716 D6 -0.77653 0.00000 -0.00007 -0.00101 -0.00108 -0.77761 D7 -3.12898 0.00000 -0.00011 0.00021 0.00010 -3.12888 D8 -0.00171 0.00000 -0.00024 0.00031 0.00006 -0.00165 D9 0.00464 0.00001 -0.00004 0.00027 0.00023 0.00487 D10 3.13191 0.00000 -0.00017 0.00036 0.00019 3.13210 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.994156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0812 -DE/DX = 0.0 ! ! R6 R(6,7) 1.08 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0812 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3335 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0936 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 121.4668 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.3567 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.172 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 123.2347 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4755 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2876 -DE/DX = 0.0 ! ! A7 A(7,6,8) 113.2897 -DE/DX = 0.0 ! ! A8 A(7,6,9) 123.2359 -DE/DX = 0.0 ! ! A9 A(8,6,9) 123.4731 -DE/DX = 0.0 ! ! A10 A(1,9,6) 124.1552 -DE/DX = 0.0 ! ! A11 A(6,9,10) 121.4843 -DE/DX = 0.0 ! ! A12 L(1,9,10,6,-1) 245.6395 -DE/DX = 0.0 ! ! A13 L(1,9,10,6,-2) 180.8205 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0459 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.3784 -DE/DX = 0.0001 ! ! D3 D(9,1,3,4) -179.233 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 0.1913 -DE/DX = 0.0001 ! ! D5 D(2,1,9,6) 136.2694 -DE/DX = 0.0 ! ! D6 D(3,1,9,6) -44.4917 -DE/DX = 0.0 ! ! D7 D(7,6,9,1) -179.2776 -DE/DX = 0.0 ! ! D8 D(7,6,9,10) -0.0981 -DE/DX = 0.0 ! ! D9 D(8,6,9,1) 0.2657 -DE/DX = 0.0 ! ! D10 D(8,6,9,10) 179.4452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759122 -4.523650 1.882974 2 1 0 -5.722660 -4.872363 1.500375 3 6 0 -4.383393 -3.249604 1.765527 4 1 0 -4.993602 -2.493525 1.293522 5 1 0 -3.443686 -2.868047 2.140047 6 6 0 -2.642690 -5.728385 2.344497 7 1 0 -2.066633 -6.506552 2.823122 8 1 0 -2.053014 -5.100454 1.691068 9 6 0 -3.952401 -5.566055 2.535522 10 1 0 -4.519193 -6.226482 3.197791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093795 0.000000 3 C 1.333476 2.120681 0.000000 4 H 2.126932 2.496634 1.080185 0.000000 5 H 2.130136 3.101642 1.081157 1.805301 0.000000 6 C 2.478644 3.306286 3.083765 4.134689 2.977402 7 H 3.473511 4.217436 4.134440 5.197231 3.949884 8 H 2.773545 3.681670 2.976887 3.949833 2.668181 9 C 1.470791 2.164846 2.478828 3.473774 2.773885 10 H 2.164705 2.482578 3.306300 4.217377 3.681660 6 7 8 9 10 6 C 0.000000 7 H 1.080032 0.000000 8 H 1.081196 1.805227 0.000000 9 C 1.333485 2.126821 2.130154 0.000000 10 H 2.120725 2.496771 3.101644 1.093626 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719448 0.543231 -0.151947 2 1 0 1.085446 1.470443 -0.602180 3 6 0 1.538516 -0.477982 0.101847 4 1 0 2.596111 -0.457145 -0.116920 5 1 0 1.213824 -1.404623 0.554406 6 6 0 -1.538499 -0.477975 -0.102074 7 1 0 -2.595845 -0.457608 0.117181 8 1 0 -1.213358 -1.404943 -0.553735 9 6 0 -0.719591 0.543304 0.152015 10 1 0 -1.085422 1.470408 0.602198 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143718 5.5940995 4.6163130 ********************************************************************** 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 -- -1.03427 -0.94201 -0.80285 -0.68309 -0.61423 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47183 -0.43499 -0.41339 Alpha occ. eigenvalues -- -0.35896 Alpha virt. eigenvalues -- 0.01940 0.06362 0.15998 0.19574 0.21086 Alpha virt. eigenvalues -- 0.21446 0.21751 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03427 -0.94201 -0.80285 -0.68309 -0.61423 1 1 C 1S 0.50838 0.32413 -0.28394 0.30968 0.00235 2 1PX -0.05423 0.22632 0.23249 0.14592 -0.29116 3 1PY -0.08917 -0.10314 -0.23134 0.13394 -0.30518 4 1PZ 0.03961 0.01366 0.01211 -0.12938 0.11770 5 2 H 1S 0.18139 0.13803 -0.19870 0.27749 -0.26567 6 3 C 1S 0.36771 0.47764 0.37311 -0.22785 -0.04125 7 1PX -0.11681 -0.02857 0.10597 -0.12968 -0.34811 8 1PY 0.10341 0.09715 -0.13087 0.29628 -0.14102 9 1PZ -0.02192 -0.02750 0.01889 -0.11762 0.09450 10 4 H 1S 0.12214 0.21097 0.22876 -0.17468 -0.25328 11 5 H 1S 0.14528 0.17418 0.22752 -0.26528 0.14750 12 6 C 1S 0.36785 -0.47749 0.37322 0.22773 -0.04130 13 1PX 0.11682 -0.02852 -0.10601 -0.12946 0.34830 14 1PY 0.10343 -0.09708 -0.13099 -0.29627 -0.14081 15 1PZ 0.02201 -0.02761 -0.01879 -0.11747 -0.09446 16 7 H 1S 0.12222 -0.21096 0.22889 0.17457 -0.25340 17 8 H 1S 0.14533 -0.17410 0.22757 0.26515 0.14746 18 9 C 1S 0.50847 -0.32399 -0.28403 -0.30959 0.00241 19 1PX 0.05418 0.22628 -0.23246 0.14608 0.29109 20 1PY -0.08921 0.10310 -0.23140 -0.13402 -0.30522 21 1PZ -0.03962 0.01366 -0.01215 -0.12938 -0.11772 22 10 H 1S 0.18146 -0.13799 -0.19882 -0.27755 -0.26565 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47183 -0.43499 -0.41339 1 1 C 1S 0.00863 -0.05370 0.08178 0.05075 0.02548 2 1PX 0.31039 -0.04427 -0.06041 -0.40078 0.08565 3 1PY -0.30594 0.24184 0.20714 -0.14846 0.32650 4 1PZ -0.00029 -0.24742 -0.24994 0.11115 0.39013 5 2 H 1S -0.11263 0.17840 0.25753 -0.23394 0.14540 6 3 C 1S -0.01900 -0.01249 -0.01537 -0.00803 -0.04604 7 1PX -0.15591 0.44888 -0.19161 0.31095 0.14264 8 1PY 0.40259 -0.07141 -0.38450 0.11588 0.06706 9 1PZ -0.16580 -0.15098 0.08595 -0.12715 0.42743 10 4 H 1S -0.09471 0.32574 -0.17115 0.27268 0.01827 11 5 H 1S -0.27118 -0.09239 0.31041 -0.21701 0.04657 12 6 C 1S -0.01902 0.01263 0.01539 -0.00808 0.04583 13 1PX 0.15680 0.44836 -0.19196 -0.31083 0.14285 14 1PY 0.40303 0.07059 0.38453 0.11562 -0.06686 15 1PZ 0.16530 -0.15138 0.08572 0.12735 0.42733 16 7 H 1S -0.09548 -0.32539 0.17129 0.27257 -0.01845 17 8 H 1S -0.27107 0.09300 -0.31049 -0.21694 -0.04646 18 9 C 1S 0.00882 0.05365 -0.08173 0.05075 -0.02547 19 1PX -0.31059 -0.04356 -0.06009 0.40087 0.08525 20 1PY -0.30647 -0.24103 -0.20703 -0.14852 -0.32650 21 1PZ -0.00049 -0.24746 -0.25016 -0.11068 0.39012 22 10 H 1S -0.11305 -0.17810 -0.25761 -0.23383 -0.14529 11 12 13 14 15 O V V V V Eigenvalues -- -0.35896 0.01940 0.06362 0.15998 0.19574 1 1 C 1S 0.00540 -0.00904 -0.00685 -0.27189 -0.03619 2 1PX -0.07212 -0.08592 0.09135 0.57614 0.04532 3 1PY -0.11029 -0.16843 0.21587 0.02123 -0.35114 4 1PZ -0.41754 -0.41349 0.49343 -0.12122 0.20098 5 2 H 1S 0.06060 -0.04695 -0.06000 -0.05932 0.39872 6 3 C 1S -0.02237 0.02366 0.03323 0.00378 -0.08189 7 1PX -0.07048 0.07654 -0.10616 0.13602 0.01792 8 1PY -0.23473 0.23113 -0.13211 0.00106 -0.29762 9 1PZ -0.49380 0.48068 -0.40993 -0.03067 0.09042 10 4 H 1S 0.01026 -0.00720 -0.01042 -0.21669 0.08764 11 5 H 1S 0.00862 0.00173 0.00239 0.09529 -0.25151 12 6 C 1S -0.02263 -0.02393 0.03301 -0.00361 -0.08195 13 1PX 0.07052 0.07661 0.10621 0.13600 -0.01792 14 1PY -0.23446 -0.23095 -0.13188 -0.00092 -0.29748 15 1PZ 0.49395 0.48079 0.40997 -0.03065 -0.09021 16 7 H 1S 0.01033 0.00732 -0.01031 0.21653 0.08758 17 8 H 1S 0.00856 -0.00159 0.00256 -0.09532 -0.25121 18 9 C 1S 0.00543 0.00904 -0.00687 0.27180 -0.03563 19 1PX 0.07207 -0.08590 -0.09129 0.57625 -0.04515 20 1PY -0.11049 0.16847 0.21587 -0.02115 -0.35050 21 1PZ 0.41749 -0.41354 -0.49338 -0.12114 -0.20091 22 10 H 1S 0.06044 0.04689 -0.06001 0.05926 0.39783 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21446 0.21751 0.23287 0.23334 1 1 C 1S 0.24583 -0.39054 0.26655 -0.03528 -0.23178 2 1PX -0.04773 -0.15152 0.17600 0.22871 -0.19758 3 1PY 0.29806 0.22562 -0.14685 0.11884 0.04369 4 1PZ -0.07826 -0.03269 0.04446 -0.08819 0.00531 5 2 H 1S -0.43689 0.14989 -0.10867 -0.15508 0.17709 6 3 C 1S -0.07994 0.19027 -0.09226 -0.18986 0.40300 7 1PX 0.08030 -0.22680 0.44284 -0.37354 0.10785 8 1PY 0.18181 0.36094 -0.12675 -0.08202 0.08783 9 1PZ -0.10764 -0.11581 -0.04465 0.10538 -0.05215 10 4 H 1S -0.04525 0.02372 -0.35008 0.47103 -0.37909 11 5 H 1S 0.30229 0.13374 0.13396 -0.07876 -0.15625 12 6 C 1S 0.07980 -0.19028 -0.09272 0.16525 0.41356 13 1PX 0.07976 -0.22718 -0.44215 -0.36706 -0.13013 14 1PY -0.18290 -0.36108 -0.12620 0.07613 0.09252 15 1PZ -0.10772 -0.11572 0.04481 0.10215 0.05869 16 7 H 1S 0.04487 -0.02416 -0.34927 -0.44796 -0.40671 17 8 H 1S -0.30293 -0.13359 0.13475 0.08803 -0.15105 18 9 C 1S -0.24529 0.39082 0.26644 0.04962 -0.22941 19 1PX -0.04826 -0.15168 -0.17611 0.21610 0.21073 20 1PY -0.29874 -0.22568 -0.14613 -0.12145 0.03636 21 1PZ -0.07861 -0.03282 -0.04430 -0.08779 -0.01061 22 10 H 1S 0.43711 -0.15010 -0.10927 0.14392 0.18623 21 22 V V Eigenvalues -- 0.23589 0.24261 1 1 C 1S -0.18044 0.01345 2 1PX -0.11353 -0.02104 3 1PY -0.15694 0.28341 4 1PZ 0.10933 -0.08041 5 2 H 1S 0.28056 -0.20744 6 3 C 1S -0.19942 0.37772 7 1PX 0.07893 -0.06672 8 1PY 0.30265 -0.14877 9 1PZ -0.14660 0.06887 10 4 H 1S 0.02240 -0.16845 11 5 H 1S 0.42445 -0.40811 12 6 C 1S -0.19880 -0.37811 13 1PX -0.07903 -0.06658 14 1PY 0.30238 0.14918 15 1PZ 0.14620 0.06863 16 7 H 1S 0.02207 0.16893 17 8 H 1S 0.42366 0.40850 18 9 C 1S -0.18063 -0.01380 19 1PX 0.11363 -0.02087 20 1PY -0.15695 -0.28371 21 1PZ -0.10929 -0.08053 22 10 H 1S 0.28079 0.20797 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX 0.01171 0.97878 3 1PY 0.05839 0.02670 1.03797 4 1PZ -0.02499 -0.00889 -0.03117 0.99014 5 2 H 1S 0.56271 0.27296 0.68054 -0.32712 0.85880 6 3 C 1S 0.32540 0.30028 -0.39613 0.09532 -0.00799 7 1PX -0.32360 -0.11415 0.40492 0.05718 0.00466 8 1PY 0.38965 0.39565 -0.19150 0.39923 -0.02167 9 1PZ -0.09229 0.05579 0.40147 0.80010 0.01315 10 4 H 1S -0.01424 0.00124 0.00996 -0.00271 -0.02234 11 5 H 1S 0.00427 -0.01142 0.01459 -0.00325 0.08890 12 6 C 1S -0.00451 0.01082 0.00787 -0.00458 0.03272 13 1PX -0.01840 0.02881 -0.00176 -0.02113 0.04103 14 1PY 0.00052 0.00665 -0.01066 -0.01217 0.00368 15 1PZ 0.01512 0.00264 0.03008 -0.01009 0.07029 16 7 H 1S 0.05261 -0.07809 -0.00602 0.01767 -0.01135 17 8 H 1S -0.01915 0.02847 0.00013 -0.00391 0.00638 18 9 C 1S 0.26145 -0.46085 -0.02305 0.10640 -0.02064 19 1PX 0.46092 -0.63722 -0.02249 0.18278 -0.02966 20 1PY -0.02308 0.02253 0.09253 -0.01958 0.01340 21 1PZ -0.10641 0.18277 0.01955 0.18136 -0.01623 22 10 H 1S -0.02064 0.02964 0.01341 0.01623 -0.00242 6 7 8 9 10 6 3 C 1S 1.11923 7 1PX 0.03931 1.09641 8 1PY -0.05142 0.04588 1.06596 9 1PZ 0.00972 -0.02891 -0.02952 1.04948 10 4 H 1S 0.55676 0.79044 0.04396 -0.17532 0.85117 11 5 H 1S 0.55361 -0.26980 -0.68642 0.34060 -0.00051 12 6 C 1S -0.01063 0.01275 0.01814 0.03159 0.00387 13 1PX -0.01275 0.00766 -0.00472 -0.00014 0.00205 14 1PY 0.01809 0.00472 0.04760 0.09507 -0.00697 15 1PZ -0.03151 -0.00013 -0.09512 -0.13965 0.00995 16 7 H 1S 0.00387 -0.00205 -0.00699 -0.00999 0.00860 17 8 H 1S 0.00230 -0.00958 -0.00111 -0.00727 -0.00279 18 9 C 1S -0.00451 0.01841 0.00051 -0.01514 0.05261 19 1PX -0.01083 0.02883 -0.00666 0.00262 0.07810 20 1PY 0.00789 0.00174 -0.01066 -0.03007 -0.00603 21 1PZ 0.00458 -0.02112 0.01217 -0.01008 -0.01767 22 10 H 1S 0.03275 -0.04102 0.00368 -0.07024 -0.01136 11 12 13 14 15 11 5 H 1S 0.84621 12 6 C 1S 0.00229 1.11922 13 1PX 0.00957 -0.03931 1.09644 14 1PY -0.00108 -0.05138 -0.04588 1.06595 15 1PZ 0.00726 -0.00987 -0.02891 0.02952 1.04945 16 7 H 1S -0.00279 0.55680 -0.79040 0.04368 0.17547 17 8 H 1S 0.01501 0.55360 0.27008 -0.68652 -0.34020 18 9 C 1S -0.01914 0.32539 0.32352 0.38967 0.09241 19 1PX -0.02846 -0.30032 -0.11409 -0.39558 0.05568 20 1PY 0.00014 -0.39598 -0.40487 -0.19164 -0.40164 21 1PZ 0.00388 -0.09575 0.05716 -0.39909 0.80014 22 10 H 1S 0.00636 -0.00800 -0.00466 -0.02168 -0.01316 16 17 18 19 20 16 7 H 1S 0.85119 17 8 H 1S -0.00050 0.84620 18 9 C 1S -0.01423 0.00427 1.10585 19 1PX -0.00123 0.01145 -0.01172 0.97877 20 1PY 0.00991 0.01453 0.05836 -0.02669 1.03800 21 1PZ 0.00282 0.00337 0.02506 -0.00892 0.03110 22 10 H 1S -0.02232 0.08889 0.56279 -0.27293 0.68053 21 22 21 1PZ 0.99012 22 10 H 1S 0.32706 0.85880 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX 0.00000 0.97878 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99014 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85880 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11923 7 1PX 0.00000 1.09641 8 1PY 0.00000 0.00000 1.06596 9 1PZ 0.00000 0.00000 0.00000 1.04948 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.84621 12 6 C 1S 0.00000 1.11922 13 1PX 0.00000 0.00000 1.09644 14 1PY 0.00000 0.00000 0.00000 1.06595 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04945 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85119 17 8 H 1S 0.00000 0.84620 18 9 C 1S 0.00000 0.00000 1.10585 19 1PX 0.00000 0.00000 0.00000 0.97877 20 1PY 0.00000 0.00000 0.00000 0.00000 1.03800 21 1PZ 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 1PZ 0.99012 22 10 H 1S 0.00000 0.85880 Gross orbital populations: 1 1 1 C 1S 1.10587 2 1PX 0.97878 3 1PY 1.03797 4 1PZ 0.99014 5 2 H 1S 0.85880 6 3 C 1S 1.11923 7 1PX 1.09641 8 1PY 1.06596 9 1PZ 1.04948 10 4 H 1S 0.85117 11 5 H 1S 0.84621 12 6 C 1S 1.11922 13 1PX 1.09644 14 1PY 1.06595 15 1PZ 1.04945 16 7 H 1S 0.85119 17 8 H 1S 0.84620 18 9 C 1S 1.10585 19 1PX 0.97877 20 1PY 1.03800 21 1PZ 0.99012 22 10 H 1S 0.85880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112764 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331075 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851171 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331050 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851192 0.000000 0.000000 0.000000 8 H 0.000000 0.846198 0.000000 0.000000 9 C 0.000000 0.000000 4.112740 0.000000 10 H 0.000000 0.000000 0.000000 0.858801 Mulliken charges: 1 1 C -0.112764 2 H 0.141204 3 C -0.331075 4 H 0.148829 5 H 0.153785 6 C -0.331050 7 H 0.148808 8 H 0.153802 9 C -0.112740 10 H 0.141199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028441 3 C -0.028461 6 C -0.028439 9 C 0.028460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.1435 Z= 0.0013 Tot= 0.1435 N-N= 7.060911084471D+01 E-N=-1.143388661755D+02 KE=-1.311223522888D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034267 -1.013588 2 O -0.942007 -0.919938 3 O -0.802846 -0.789259 4 O -0.683089 -0.673545 5 O -0.614234 -0.577716 6 O -0.544833 -0.475419 7 O -0.536663 -0.498278 8 O -0.471830 -0.460832 9 O -0.434992 -0.423341 10 O -0.413385 -0.383799 11 O -0.358961 -0.340402 12 V 0.019403 -0.241470 13 V 0.063622 -0.213449 14 V 0.159983 -0.164495 15 V 0.195743 -0.190116 16 V 0.210858 -0.215734 17 V 0.214459 -0.145160 18 V 0.217510 -0.160851 19 V 0.232873 -0.178441 20 V 0.233340 -0.205748 21 V 0.235894 -0.192094 22 V 0.242615 -0.195000 Total kinetic energy from orbitals=-1.311223522888D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C4H6|HTW14|03-Nov-2016|0| |# opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.7591224226,-4.5236503418,1.8829 737578|H,-5.7226601755,-4.8723626155,1.5003750189|C,-4.3833931217,-3.2 49604384,1.7655274379|H,-4.9936023513,-2.493525493,1.2935220879|H,-3.4 43686327,-2.8680473349,2.1400471266|C,-2.6426903091,-5.7283849754,2.34 4496636|H,-2.0666330855,-6.5065522865,2.8231221969|H,-2.0530136723,-5. 1004538157,1.6910683363|C,-3.9524005047,-5.5660551314,2.53552203|H,-4. 5191927903,-6.2264820418,3.1977912816||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0464524|RMSD=5.503e-009|RMSF=5.315e-005|Dipole=-0.0467254,-0. 0303978,0.0089409|PG=C01 [X(C4H6)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:34:11 2016.