Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 976. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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 -2.65176 0.07987 0. C -1.25671 2.49613 -0.0012 C -2.65154 2.49605 -0.00168 C -3.34914 1.28785 -0.00068 H -3.18678 -0.84676 0.00044 H -0.72176 3.42281 -0.00126 H -3.20166 3.44834 -0.00263 H -4.44874 1.28803 -0.00086 H -1.58176 0.07984 0.00009 H -0.72166 1.56951 -0.00077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3948 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 120.0 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 120.0 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 120.0 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0047 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0113 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.984 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.008 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 119.992 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9798 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0056 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 0.0202 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.9944 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.9563 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) 0.031 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) 0.0437 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) -179.969 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.0376 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9881 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.975 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651757 0.079872 0.000000 2 6 0 -1.256713 2.496132 -0.001199 3 6 0 -2.651538 2.496054 -0.001678 4 6 0 -3.349139 1.287848 -0.000682 5 1 0 -3.186782 -0.846760 0.000438 6 1 0 -0.721765 3.422809 -0.001257 7 1 0 -3.201660 3.448335 -0.002631 8 1 0 -4.448743 1.288031 -0.000862 9 1 0 -1.581757 0.079843 0.000085 10 1 0 -0.721661 1.569515 -0.000774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.070000 3.860065 3.385395 2.140774 0.000000 6 H 3.860065 1.070000 2.140771 3.385433 4.930065 7 H 3.413055 2.165528 1.099761 2.165516 4.295123 8 H 2.165365 3.412999 2.165471 1.099604 2.479896 9 H 1.070000 2.438054 2.642444 2.140774 1.853294 10 H 2.438095 1.070000 2.140771 2.642532 3.451841 6 7 8 9 10 6 H 0.000000 7 H 2.480027 0.000000 8 H 4.295072 2.494420 0.000000 9 H 3.451812 3.737757 3.111162 0.000000 10 H 1.853294 3.111328 3.737696 1.720141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395019 -0.565430 0.000041 2 6 0 -1.395045 -0.565414 -0.000056 3 6 0 -0.697553 0.642494 0.000167 4 6 0 0.697585 0.642516 -0.000181 5 1 0 2.465019 -0.565413 0.000100 6 1 0 -2.465045 -0.565343 -0.000495 7 1 0 -1.247181 1.595060 0.000407 8 1 0 1.247239 1.594886 -0.000203 9 1 0 0.860034 -1.492086 0.000152 10 1 0 -0.860107 -1.492096 0.000213 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1632376 6.7151501 4.9026035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636204585158 -1.068508700054 0.000077025583 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 C2 Shell 2 SP 6 bf 5 - 8 -2.636253776249 -1.068477096768 -0.000105044950 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 C3 Shell 3 SP 6 bf 9 - 12 -1.318183260776 1.214137370495 0.000315736198 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 C4 Shell 4 SP 6 bf 13 - 16 1.318245290441 1.214178684774 -0.000342439986 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.658211548130 -1.068476055022 0.000188328818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.658260567306 -1.068342562479 -0.000934996924 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 H7 Shell 7 S 6 bf 19 - 19 -2.356830735485 3.014226846477 0.000769853419 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 20 - 20 2.356940292686 3.013898343910 -0.000384458636 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 H9 Shell 9 S 6 bf 21 - 21 1.625229355254 -2.819634380264 0.000287493342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.625366924723 -2.819653743295 0.000402118908 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 71.2995251638 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) = 0.620974880352E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.44D-02 Max=1.25D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.74D-03 Max=2.23D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.43D-04 Max=2.59D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.39D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=8.15D-06 Max=5.54D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.42D-06 Max=6.57D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=1.16D-07 Max=4.08D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=1.45D-08 Max=7.06D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=5.70D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 Alpha occ. eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 Alpha occ. eigenvalues -- -0.33412 Alpha virt. eigenvalues -- -0.00290 0.06997 0.17638 0.18073 0.20615 Alpha virt. eigenvalues -- 0.21045 0.21708 0.22307 0.23362 0.23595 Alpha virt. eigenvalues -- 0.24921 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 1 1 C 1S 0.36099 -0.47553 0.36917 0.25035 0.08519 2 1PX -0.11245 -0.01019 0.05455 0.11075 0.37100 3 1PY 0.09964 -0.10557 -0.14757 -0.30747 0.13927 4 1PZ -0.00001 0.00002 0.00001 0.00006 -0.00001 5 2 C 1S 0.36093 0.47565 0.36905 -0.25042 0.08507 6 1PX 0.11245 -0.01016 -0.05454 0.11098 -0.37090 7 1PY 0.09961 0.10557 -0.14757 0.30743 0.13952 8 1PZ 0.00002 0.00001 0.00000 0.00007 -0.00009 9 3 C 1S 0.50573 0.31522 -0.30261 0.31349 0.01499 10 1PX 0.09772 -0.22429 -0.20387 -0.19224 -0.32728 11 1PY -0.10249 -0.10461 -0.24428 0.14175 0.24324 12 1PZ -0.00005 -0.00001 0.00001 0.00008 0.00004 13 4 C 1S 0.50578 -0.31520 -0.30259 -0.31344 0.01479 14 1PX -0.09769 -0.22428 0.20389 -0.19251 0.32715 15 1PY -0.10250 0.10454 -0.24432 -0.14189 0.24320 16 1PZ 0.00006 -0.00002 -0.00003 0.00006 -0.00005 17 5 H 1S 0.11883 -0.23004 0.20636 0.19900 0.28056 18 6 H 1S 0.11881 0.23009 0.20630 -0.19917 0.28043 19 7 H 1S 0.16650 0.15310 -0.19657 0.28508 0.25071 20 8 H 1S 0.16656 -0.15315 -0.19658 -0.28525 0.25056 21 9 H 1S 0.17162 -0.15994 0.25493 0.23275 -0.16658 22 10 H 1S 0.17161 0.16002 0.25488 -0.23270 -0.16673 6 7 8 9 10 O O O O O Eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 1 1 C 1S -0.00715 -0.06615 -0.00918 -0.01808 -0.00003 2 1PX -0.07081 0.50449 -0.33834 -0.10558 -0.00002 3 1PY 0.44777 0.00769 -0.02042 -0.41466 -0.00054 4 1PZ -0.00011 0.00006 0.00017 -0.00053 0.41375 5 2 C 1S -0.00715 0.06613 -0.00918 0.01809 0.00004 6 1PX 0.07083 0.50460 0.33803 -0.10620 -0.00063 7 1PY 0.44773 -0.00773 -0.01958 0.41470 0.00069 8 1PZ 0.00001 0.00024 0.00055 -0.00074 0.41374 9 3 C 1S 0.02324 0.05952 -0.02960 -0.05786 -0.00006 10 1PX -0.20039 0.00929 -0.46025 0.01167 0.00044 11 1PY -0.38258 -0.26507 0.09793 -0.36596 -0.00075 12 1PZ -0.00006 0.00005 0.00059 -0.00105 0.57341 13 4 C 1S 0.02325 -0.05953 -0.02951 0.05791 0.00008 14 1PX 0.20040 0.00938 0.46025 0.01075 -0.00023 15 1PY -0.38259 0.26507 0.09858 0.36574 0.00053 16 1PZ -0.00004 0.00002 0.00025 -0.00093 0.57342 17 5 H 1S -0.06131 0.33645 -0.27372 -0.08888 -0.00001 18 6 H 1S -0.06130 -0.33653 -0.27348 0.08941 0.00041 19 7 H 1S -0.15317 -0.14239 0.24093 -0.30414 -0.00069 20 8 H 1S -0.15315 0.14242 0.24147 0.30362 0.00032 21 9 H 1S -0.28314 -0.18328 0.17282 0.28070 0.00031 22 10 H 1S -0.28313 0.18332 0.17220 -0.28104 -0.00061 11 12 13 14 15 O V V V V Eigenvalues -- -0.33412 -0.00290 0.06997 0.17638 0.18073 1 1 C 1S -0.00002 0.00002 -0.00004 -0.06539 0.13267 2 1PX 0.00007 -0.00003 0.00001 0.20184 -0.10549 3 1PY -0.00015 0.00011 0.00001 -0.13859 0.38704 4 1PZ -0.57965 0.57343 0.40495 0.00006 -0.00005 5 2 C 1S -0.00001 -0.00001 -0.00003 0.06506 0.13275 6 1PX -0.00031 -0.00021 0.00014 0.20160 0.10600 7 1PY 0.00003 0.00000 -0.00005 0.13767 0.38731 8 1PZ 0.57966 0.57341 -0.40498 0.00016 -0.00002 9 3 C 1S 0.00003 -0.00005 0.00003 0.14813 -0.07709 10 1PX 0.00016 -0.00011 0.00008 0.59124 0.06039 11 1PY -0.00011 0.00008 -0.00014 0.09943 0.42645 12 1PZ 0.40497 -0.41374 0.57967 -0.00015 0.00016 13 4 C 1S 0.00009 0.00009 0.00006 -0.14800 -0.07766 14 1PX -0.00016 -0.00012 -0.00002 0.59133 -0.05892 15 1PY -0.00003 -0.00004 -0.00008 -0.10053 0.42610 16 1PZ -0.40496 -0.41376 -0.57964 -0.00010 -0.00010 17 5 H 1S 0.00004 0.00002 0.00002 -0.19870 -0.00287 18 6 H 1S 0.00008 -0.00005 0.00007 0.19873 -0.00233 19 7 H 1S -0.00008 -0.00001 0.00007 0.10792 -0.31229 20 8 H 1S -0.00002 -0.00006 0.00000 -0.10706 -0.31230 21 9 H 1S 0.00000 -0.00001 -0.00001 0.05808 0.18036 22 10 H 1S -0.00006 0.00004 -0.00006 -0.05850 0.18024 16 17 18 19 20 V V V V V Eigenvalues -- 0.20615 0.21045 0.21708 0.22307 0.23362 1 1 C 1S 0.21995 -0.22229 -0.00854 0.35776 -0.17669 2 1PX -0.10994 0.34597 -0.02577 0.06240 -0.30441 3 1PY 0.32211 -0.03743 -0.23140 -0.23792 -0.19997 4 1PZ -0.00004 0.00002 0.00006 0.00004 0.00001 5 2 C 1S -0.22048 -0.22165 0.00984 0.35782 -0.17653 6 1PX -0.11079 -0.34568 -0.02442 -0.06216 0.30464 7 1PY -0.32252 -0.03586 0.23063 -0.23831 -0.20021 8 1PZ -0.00001 -0.00015 -0.00003 -0.00004 0.00012 9 3 C 1S 0.49495 0.30331 0.13440 0.11349 0.19944 10 1PX 0.04864 -0.21195 -0.03673 -0.07338 -0.18977 11 1PY -0.16977 -0.05192 0.41906 0.14663 0.09207 12 1PZ -0.00008 0.00002 0.00008 0.00005 -0.00001 13 4 C 1S -0.49403 0.30410 -0.13495 0.11401 0.19979 14 1PX 0.04930 0.21172 -0.03707 0.07345 0.18976 15 1PY 0.16960 -0.05386 -0.41860 0.14742 0.09234 16 1PZ -0.00011 0.00003 -0.00001 -0.00002 0.00003 17 5 H 1S -0.08192 -0.16996 0.03188 -0.31699 0.39575 18 6 H 1S 0.08151 -0.17022 -0.03157 -0.31681 0.39585 19 7 H 1S -0.22240 -0.27483 -0.43820 -0.20861 -0.26927 20 8 H 1S 0.22163 -0.27387 0.43847 -0.20964 -0.26977 21 9 H 1S 0.06148 0.29229 -0.24152 -0.35650 -0.14937 22 10 H 1S -0.06101 0.29314 0.23952 -0.35709 -0.14983 21 22 V V Eigenvalues -- 0.23595 0.24921 1 1 C 1S 0.22422 -0.32138 2 1PX 0.38059 0.15327 3 1PY 0.02697 0.21276 4 1PZ 0.00001 -0.00002 5 2 C 1S -0.22426 0.32144 6 1PX 0.38057 0.15321 7 1PY -0.02690 -0.21267 8 1PZ 0.00013 0.00007 9 3 C 1S -0.10449 0.00075 10 1PX -0.23317 -0.06856 11 1PY 0.04187 0.22104 12 1PZ 0.00003 0.00003 13 4 C 1S 0.10438 -0.00092 14 1PX -0.23326 -0.06870 15 1PY -0.04196 -0.22112 16 1PZ 0.00005 0.00003 17 5 H 1S -0.48271 0.07791 18 6 H 1S 0.48272 -0.07800 19 7 H 1S -0.05996 -0.16120 20 8 H 1S 0.06013 0.16143 21 9 H 1S 0.02194 0.49224 22 10 H 1S -0.02186 -0.49220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.03175 1.10157 3 1PY -0.05888 0.04460 1.05941 4 1PZ 0.00002 -0.00002 0.00001 1.01437 5 2 C 1S -0.03933 0.02718 0.02025 0.00002 1.13498 6 1PX -0.02718 0.01113 0.01456 0.00013 -0.03176 7 1PY 0.02025 -0.01456 -0.05134 0.00003 -0.05888 8 1PZ -0.00004 0.00004 -0.00008 -0.32962 -0.00001 9 3 C 1S -0.00415 0.01640 0.00586 0.00001 0.29311 10 1PX -0.00901 0.02166 -0.01613 0.00002 -0.23974 11 1PY 0.00953 0.00815 0.00716 -0.00002 -0.42804 12 1PZ 0.00001 -0.00002 0.00001 0.00503 -0.00007 13 4 C 1S 0.29309 -0.25441 0.42659 -0.00019 -0.00415 14 1PX 0.23972 -0.08373 0.32910 0.00007 0.00902 15 1PY -0.42806 0.32100 -0.46128 0.00021 0.00953 16 1PZ 0.00007 -0.00007 0.00021 0.94399 -0.00001 17 5 H 1S 0.56899 0.80488 0.00228 0.00001 0.01450 18 6 H 1S 0.01450 -0.00963 -0.00826 0.00000 0.56900 19 7 H 1S 0.04253 -0.03363 0.05642 -0.00003 -0.01145 20 8 H 1S -0.01144 0.00483 -0.02788 0.00005 0.04252 21 9 H 1S 0.56737 -0.40061 -0.69303 0.00009 0.00177 22 10 H 1S 0.00177 -0.02141 -0.00285 -0.00001 0.56737 6 7 8 9 10 6 1PX 1.10157 7 1PY -0.04461 1.05941 8 1PZ -0.00001 0.00000 1.01439 9 3 C 1S 0.25445 0.42661 0.00014 1.10701 10 1PX -0.08376 -0.32912 0.00005 -0.03182 0.99538 11 1PY -0.32101 -0.46123 -0.00026 0.06162 -0.03750 12 1PZ -0.00033 -0.00008 0.94399 0.00003 0.00002 13 4 C 1S -0.01640 0.00585 0.00000 0.28896 0.49254 14 1PX 0.02166 0.01614 0.00004 -0.49255 -0.64529 15 1PY -0.00815 0.00716 0.00003 -0.00595 0.00411 16 1PZ -0.00002 -0.00001 0.00502 0.00011 0.00018 17 5 H 1S 0.00963 -0.00826 0.00001 0.04715 0.06282 18 6 H 1S -0.80488 0.00232 -0.00023 -0.01316 0.00105 19 7 H 1S -0.00483 -0.02790 -0.00001 0.56701 -0.39983 20 8 H 1S 0.03363 0.05642 0.00004 -0.02004 -0.02409 21 9 H 1S 0.02141 -0.00286 0.00000 -0.01830 -0.02156 22 10 H 1S 0.40058 -0.69305 0.00012 0.00029 0.00824 11 12 13 14 15 11 1PY 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S -0.00595 -0.00009 1.10699 14 1PX -0.00412 0.00013 0.03181 0.99538 15 1PY 0.10043 0.00000 0.06161 0.03749 1.04106 16 1PZ -0.00003 0.32962 -0.00005 0.00000 -0.00001 17 5 H 1S -0.00415 -0.00002 -0.01316 -0.00105 0.01300 18 6 H 1S 0.01300 -0.00002 0.04715 -0.06282 -0.00415 19 7 H 1S 0.69515 0.00012 -0.02004 0.02410 0.00172 20 8 H 1S 0.00172 -0.00001 0.56705 0.39985 0.69510 21 9 H 1S 0.00088 0.00000 0.00029 -0.00824 0.01862 22 10 H 1S 0.01862 0.00003 -0.01830 0.02156 0.00089 16 17 18 19 20 16 1PZ 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00003 0.00048 0.85544 19 7 H 1S 0.00001 -0.01272 -0.01558 0.85641 20 8 H 1S -0.00006 -0.01557 -0.01271 -0.01312 0.85643 21 9 H 1S -0.00001 -0.01436 -0.00004 0.00859 0.07811 22 10 H 1S -0.00002 -0.00004 -0.01436 0.07812 0.00859 21 22 21 9 H 1S 0.84873 22 10 H 1S 0.07976 0.84873 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.00000 1.10157 3 1PY 0.00000 0.00000 1.05941 4 1PZ 0.00000 0.00000 0.00000 1.01437 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13498 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10157 7 1PY 0.00000 1.05941 8 1PZ 0.00000 0.00000 1.01439 9 3 C 1S 0.00000 0.00000 0.00000 1.10701 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99538 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S 0.00000 0.00000 1.10699 14 1PX 0.00000 0.00000 0.00000 0.99538 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04106 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00000 0.00000 0.85544 19 7 H 1S 0.00000 0.00000 0.00000 0.85641 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85643 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84873 22 10 H 1S 0.00000 0.84873 Gross orbital populations: 1 1 1 C 1S 1.13499 2 1PX 1.10157 3 1PY 1.05941 4 1PZ 1.01437 5 2 C 1S 1.13498 6 1PX 1.10157 7 1PY 1.05941 8 1PZ 1.01439 9 3 C 1S 1.10701 10 1PX 0.99538 11 1PY 1.04106 12 1PZ 0.98561 13 4 C 1S 1.10699 14 1PX 0.99538 15 1PY 1.04106 16 1PZ 0.98563 17 5 H 1S 0.85544 18 6 H 1S 0.85544 19 7 H 1S 0.85641 20 8 H 1S 0.85643 21 9 H 1S 0.84873 22 10 H 1S 0.84873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310347 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855442 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855440 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.856415 0.000000 0.000000 0.000000 8 H 0.000000 0.856428 0.000000 0.000000 9 H 0.000000 0.000000 0.848731 0.000000 10 H 0.000000 0.000000 0.000000 0.848732 Mulliken charges: 1 1 C -0.310338 2 C -0.310347 3 C -0.129063 4 C -0.129063 5 H 0.144558 6 H 0.144560 7 H 0.143585 8 H 0.143572 9 H 0.151269 10 H 0.151268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014512 2 C -0.014519 3 C 0.014523 4 C 0.014509 APT charges: 1 1 C -0.310338 2 C -0.310347 3 C -0.129063 4 C -0.129063 5 H 0.144558 6 H 0.144560 7 H 0.143585 8 H 0.143572 9 H 0.151269 10 H 0.151268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014512 2 C -0.014519 3 C 0.014523 4 C 0.014509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1147 Z= 0.0002 Tot= 0.1147 N-N= 7.129952516377D+01 E-N=-1.157453254338D+02 KE=-1.310262738361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.045013 -1.025205 2 O -0.911357 -0.894833 3 O -0.820465 -0.807934 4 O -0.666842 -0.660703 5 O -0.629385 -0.595240 6 O -0.551292 -0.490976 7 O -0.506241 -0.478811 8 O -0.460639 -0.435322 9 O -0.452262 -0.433917 10 O -0.435839 -0.403495 11 O -0.334117 -0.324879 12 V -0.002897 -0.255453 13 V 0.069970 -0.207058 14 V 0.176381 -0.137070 15 V 0.180728 -0.166916 16 V 0.206151 -0.185660 17 V 0.210452 -0.199070 18 V 0.217078 -0.187771 19 V 0.223075 -0.219212 20 V 0.233616 -0.190239 21 V 0.235950 -0.179398 22 V 0.249207 -0.193956 Total kinetic energy from orbitals=-1.310262738361D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.265 0.000 35.474 0.005 -0.001 4.391 Calling FoFJK, ICntrl= 100147 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 -0.044085868 0.046787774 -0.000019371 2 6 -0.062573534 0.014785337 -0.000036851 3 6 0.078539052 0.046145562 0.000015201 4 6 -0.000613596 -0.091096010 0.000004668 5 1 0.003304680 -0.004296166 0.000008284 6 1 0.005372465 -0.000713861 -0.000013317 7 1 0.002509038 -0.004659047 0.000011599 8 1 0.005213981 0.000167990 0.000011498 9 1 0.003872093 -0.007536550 0.000002824 10 1 0.008461689 0.000414970 0.000015466 ------------------------------------------------------------------- Cartesian Forces: Max 0.091096010 RMS 0.028937232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064628350 RMS 0.018893712 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00397 0.01698 0.01731 0.02905 0.03099 Eigenvalues --- 0.05117 0.05170 0.08440 0.08444 0.10561 Eigenvalues --- 0.10902 0.11628 0.12288 0.15730 0.24874 Eigenvalues --- 0.26996 0.27227 0.27457 0.27931 0.28065 Eigenvalues --- 0.39569 0.49386 0.58617 0.78122 RFO step: Lambda=-2.64732439D-02 EMin=-3.97297930D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14923082 RMS(Int)= 0.05939004 Iteration 2 RMS(Cart)= 0.09602484 RMS(Int)= 0.00393747 Iteration 3 RMS(Cart)= 0.00615906 RMS(Int)= 0.00035923 Iteration 4 RMS(Cart)= 0.00001542 RMS(Int)= 0.00035915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.04873 0.00000 -0.12017 -0.12017 2.51568 R2 2.02201 0.00207 0.00000 0.01666 0.01666 2.03866 R3 2.02201 0.00387 0.00000 0.02121 0.02121 2.04321 R4 2.63584 -0.04874 0.00000 -0.12016 -0.12016 2.51567 R5 2.02201 0.00207 0.00000 0.01666 0.01666 2.03866 R6 2.02201 0.00387 0.00000 0.02120 0.02120 2.04321 R7 2.63643 0.06463 0.00000 0.11586 0.11586 2.75229 R8 2.07825 -0.00529 0.00000 -0.01170 -0.01170 2.06655 R9 2.07795 -0.00521 0.00000 -0.01143 -0.01143 2.06652 A1 2.09440 0.00167 0.00000 0.04876 0.04876 2.14315 A2 2.09440 0.00678 0.00000 0.04119 0.04119 2.13558 A3 2.09440 -0.00846 0.00000 -0.08996 -0.08996 2.00443 A4 2.09440 0.00167 0.00000 0.04876 0.04876 2.14315 A5 2.09440 0.00678 0.00000 0.04119 0.04119 2.13558 A6 2.09440 -0.00846 0.00000 -0.08995 -0.08996 2.00444 A7 2.09448 0.02897 0.00000 0.05347 0.05320 2.14768 A8 2.09459 -0.01432 0.00000 0.01375 0.01345 2.10805 A9 2.09411 -0.01465 0.00000 -0.06722 -0.06747 2.02665 A10 2.09440 0.02898 0.00000 0.05352 0.05325 2.14765 A11 2.09453 -0.01432 0.00000 0.01382 0.01352 2.10805 A12 2.09426 -0.01467 0.00000 -0.06732 -0.06758 2.02668 D1 -3.14124 -0.00001 0.00000 -0.00119 -0.00167 3.14028 D2 -0.00010 0.00000 0.00000 0.04322 0.04370 0.04360 D3 0.00035 -0.00001 0.00000 0.00467 0.00419 0.00454 D4 3.14150 0.00001 0.00000 0.04908 0.04956 -3.09213 D5 -3.14083 -0.00002 0.00000 -0.00136 -0.00183 3.14052 D6 0.00054 -0.00001 0.00000 0.04296 0.04343 0.04397 D7 0.00076 -0.00001 0.00000 0.00447 0.00400 0.00476 D8 -3.14105 -0.00001 0.00000 0.04879 0.04926 -3.09179 D9 -0.00066 0.00001 0.00000 0.41518 0.41418 0.41353 D10 3.14138 -0.00001 0.00000 0.37075 0.37076 -2.77104 D11 3.14116 0.00000 0.00000 0.37087 0.37087 -2.77116 D12 0.00001 -0.00001 0.00000 0.32644 0.32744 0.32745 Item Value Threshold Converged? Maximum Force 0.064628 0.000450 NO RMS Force 0.018894 0.000300 NO Maximum Displacement 0.637244 0.001800 NO RMS Displacement 0.238856 0.001200 NO Predicted change in Energy=-1.545983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731475 0.039941 0.089090 2 6 0 -1.261944 2.585110 -0.090363 3 6 0 -2.580023 2.486354 0.068092 4 6 0 -3.304890 1.230717 -0.070418 5 1 0 -3.272719 -0.887639 -0.013335 6 1 0 -0.729339 3.517652 0.012283 7 1 0 -3.187083 3.372647 0.272677 8 1 0 -4.375770 1.313169 -0.276039 9 1 0 -1.684866 -0.069793 0.337300 10 1 0 -0.643407 1.733521 -0.337848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.944420 0.000000 3 C 2.451187 1.331237 0.000000 4 C 1.331238 2.451205 1.456448 0.000000 5 H 1.078814 4.013619 3.445328 2.119369 0.000000 6 H 4.013593 1.078814 2.119368 3.445341 5.086849 7 H 3.368711 2.111439 1.093569 2.172432 4.270735 8 H 2.111431 3.368712 2.172440 1.093555 2.475741 9 H 1.081221 2.722180 2.721703 2.117082 1.820191 10 H 2.722227 1.081221 2.117079 2.721731 3.726804 6 7 8 9 10 6 H 0.000000 7 H 2.475750 0.000000 8 H 4.270754 2.440393 0.000000 9 H 3.726718 3.756491 3.087027 0.000000 10 H 1.820192 3.087031 3.756468 2.189155 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470934 -0.510454 -0.061145 2 6 0 -1.470946 -0.510439 0.061139 3 6 0 -0.723433 0.581597 -0.083337 4 6 0 0.723448 0.581601 0.083333 5 1 0 2.542670 -0.505462 0.062137 6 1 0 -2.542655 -0.505469 -0.062368 7 1 0 -1.183383 1.550374 -0.297371 8 1 0 1.183404 1.550337 0.297470 9 1 0 1.047561 -1.471831 -0.317171 10 1 0 -1.047616 -1.471782 0.317365 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4372955 6.0742393 4.7390733 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0490391058 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001845 -0.000003 Ang= 0.21 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) = 0.475475111497E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.000687029 -0.006154236 0.000335277 2 6 0.005673755 0.002480291 -0.000328885 3 6 -0.002637147 0.008679457 -0.002182444 4 6 -0.008824990 -0.002058181 0.002164226 5 1 0.001058203 -0.001407059 0.000525854 6 1 0.001747186 -0.000211830 -0.000530794 7 1 -0.000970583 -0.000809817 0.001610725 8 1 0.000210116 0.001246699 -0.001602144 9 1 0.000258756 -0.003080099 -0.000289696 10 1 0.002797674 0.001314774 0.000297882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824990 RMS 0.003083054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013056189 RMS 0.004295593 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-02 DEPred=-1.55D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 5.0454D-01 2.4112D+00 Trust test= 9.41D-01 RLast= 8.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00465 0.01698 0.01730 0.02901 0.03097 Eigenvalues --- 0.05116 0.05169 0.08440 0.08443 0.10541 Eigenvalues --- 0.10896 0.11588 0.12288 0.15730 0.24864 Eigenvalues --- 0.27029 0.27227 0.27457 0.28060 0.28065 Eigenvalues --- 0.38007 0.49250 0.58617 0.77953 RFO step: Lambda=-4.71283705D-03 EMin=-4.65184064D-03 I= 1 Eig= -4.65D-03 Dot1= 2.81D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.81D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.11D-04. Quartic linear search produced a step of 0.06750. Iteration 1 RMS(Cart)= 0.11731861 RMS(Int)= 0.04363007 Iteration 2 RMS(Cart)= 0.07087009 RMS(Int)= 0.00196414 Iteration 3 RMS(Cart)= 0.00296987 RMS(Int)= 0.00010694 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00010692 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51568 0.01045 -0.00811 0.00674 -0.00137 2.51430 R2 2.03866 0.00063 0.00112 -0.00113 0.00000 2.03866 R3 2.04321 0.00050 0.00143 -0.00112 0.00031 2.04353 R4 2.51567 0.01045 -0.00811 0.00674 -0.00137 2.51430 R5 2.03866 0.00063 0.00112 -0.00113 0.00000 2.03866 R6 2.04321 0.00050 0.00143 -0.00112 0.00031 2.04352 R7 2.75229 0.01306 0.00782 -0.00894 -0.00112 2.75117 R8 2.06655 0.00018 -0.00079 0.00086 0.00007 2.06661 R9 2.06652 0.00019 -0.00077 0.00084 0.00007 2.06659 A1 2.14315 0.00025 0.00329 -0.00258 0.00071 2.14386 A2 2.13558 0.00298 0.00278 -0.00327 -0.00049 2.13509 A3 2.00443 -0.00323 -0.00607 0.00583 -0.00025 2.00418 A4 2.14315 0.00025 0.00329 -0.00258 0.00071 2.14386 A5 2.13558 0.00298 0.00278 -0.00327 -0.00050 2.13509 A6 2.00444 -0.00323 -0.00607 0.00583 -0.00025 2.00419 A7 2.14768 0.00752 0.00359 -0.00499 -0.00164 2.14603 A8 2.10805 -0.00244 0.00091 -0.00094 -0.00028 2.10777 A9 2.02665 -0.00505 -0.00455 0.00455 -0.00025 2.02640 A10 2.14765 0.00752 0.00359 -0.00500 -0.00165 2.14600 A11 2.10805 -0.00244 0.00091 -0.00094 -0.00028 2.10777 A12 2.02668 -0.00505 -0.00456 0.00456 -0.00024 2.02644 D1 3.14028 0.00017 -0.00011 -0.00089 -0.00103 3.13925 D2 0.04360 -0.00057 0.00295 0.03718 0.04016 0.08376 D3 0.00454 0.00002 0.00028 0.00375 0.00401 0.00855 D4 -3.09213 -0.00073 0.00335 0.04182 0.04519 -3.04694 D5 3.14052 0.00017 -0.00012 -0.00087 -0.00102 3.13950 D6 0.04397 -0.00058 0.00293 0.03720 0.04016 0.08413 D7 0.00476 0.00001 0.00027 0.00376 0.00401 0.00877 D8 -3.09179 -0.00074 0.00332 0.04184 0.04519 -3.04660 D9 0.41353 -0.00027 0.02796 0.33263 0.36051 0.77404 D10 -2.77104 0.00048 0.02503 0.29609 0.32111 -2.44993 D11 -2.77116 0.00049 0.02503 0.29608 0.32111 -2.45005 D12 0.32745 0.00124 0.02210 0.25953 0.28171 0.60916 Item Value Threshold Converged? Maximum Force 0.013056 0.000450 NO RMS Force 0.004296 0.000300 NO Maximum Displacement 0.520967 0.001800 NO RMS Displacement 0.185739 0.001200 NO Predicted change in Energy=-1.305241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764822 0.020559 0.161572 2 6 0 -1.261773 2.623649 -0.162865 3 6 0 -2.550271 2.459811 0.125566 4 6 0 -3.266982 1.218192 -0.127861 5 1 0 -3.298552 -0.898195 -0.025141 6 1 0 -0.733101 3.545277 0.024067 7 1 0 -3.150480 3.294307 0.498844 8 1 0 -4.289425 1.320523 -0.502133 9 1 0 -1.790081 -0.104179 0.612922 10 1 0 -0.666031 1.841737 -0.613531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.023325 0.000000 3 C 2.448934 1.330511 0.000000 4 C 1.330512 2.448958 1.455856 0.000000 5 H 1.078813 4.070728 3.443667 2.119114 0.000000 6 H 4.070681 1.078813 2.119115 3.443684 5.131122 7 H 3.313596 2.110652 1.093605 2.171770 4.227714 8 H 2.110646 3.313596 2.171783 1.093591 2.476300 9 H 1.081387 2.884788 2.718354 2.116285 1.820184 10 H 2.884857 1.081386 2.116280 2.718388 3.844945 6 7 8 9 10 6 H 0.000000 7 H 2.476312 0.000000 8 H 4.227749 2.488971 0.000000 9 H 3.844801 3.662433 3.085425 0.000000 10 H 1.820187 3.085422 3.662384 2.560130 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508111 -0.484666 -0.103464 2 6 0 -1.508125 -0.484644 0.103461 3 6 0 -0.711316 0.549168 -0.154584 4 6 0 0.711335 0.549174 0.154579 5 1 0 2.562547 -0.481728 0.124557 6 1 0 -2.562513 -0.481766 -0.124780 7 1 0 -1.119006 1.486031 -0.544519 8 1 0 1.119029 1.485983 0.544597 9 1 0 1.146646 -1.391406 -0.568829 10 1 0 -1.146727 -1.391309 0.569022 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2400649 5.7921905 4.7307300 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 70.9016701421 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000002 0.003712 0.000001 Ang= 0.43 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) = 0.474494000235E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.001782033 -0.005189014 0.000510123 2 6 0.005384908 0.001048255 -0.000503539 3 6 -0.002071820 0.010970721 -0.004143383 4 6 -0.010526633 -0.003691791 0.004126415 5 1 0.000789696 -0.001377079 0.001008435 6 1 0.001586562 0.000006540 -0.001013228 7 1 -0.000952174 -0.001525875 0.003076891 8 1 0.000839386 0.001588337 -0.003069366 9 1 0.000595380 -0.002625242 -0.001077216 10 1 0.002572663 0.000795149 0.001084868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010970721 RMS 0.003620592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012581701 RMS 0.003725770 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.01698 0.01982 0.03096 0.03295 Eigenvalues --- 0.05169 0.05397 0.08440 0.08507 0.10678 Eigenvalues --- 0.10880 0.11592 0.12287 0.15730 0.25004 Eigenvalues --- 0.27035 0.27227 0.27457 0.28065 0.28116 Eigenvalues --- 0.41810 0.51374 0.58616 0.79552 RFO step: Lambda=-1.41277339D-03 EMin= 1.13247421D-03 Quartic linear search produced a step of -0.32537. Iteration 1 RMS(Cart)= 0.04341838 RMS(Int)= 0.00124481 Iteration 2 RMS(Cart)= 0.00141549 RMS(Int)= 0.00021117 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00021117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51430 0.00956 0.00045 0.00606 0.00650 2.52081 R2 2.03866 0.00061 0.00000 0.00243 0.00244 2.04110 R3 2.04353 0.00039 -0.00010 -0.00041 -0.00051 2.04301 R4 2.51430 0.00956 0.00045 0.00606 0.00650 2.52081 R5 2.03866 0.00061 0.00000 0.00244 0.00244 2.04110 R6 2.04352 0.00039 -0.00010 -0.00041 -0.00051 2.04301 R7 2.75117 0.01258 0.00036 0.02283 0.02319 2.77436 R8 2.06661 0.00041 -0.00002 -0.00161 -0.00163 2.06499 R9 2.06659 0.00041 -0.00002 -0.00157 -0.00159 2.06500 A1 2.14386 0.00058 -0.00023 0.01069 0.01046 2.15432 A2 2.13509 0.00231 0.00016 0.01715 0.01731 2.15240 A3 2.00418 -0.00288 0.00008 -0.02782 -0.02774 1.97645 A4 2.14386 0.00058 -0.00023 0.01068 0.01045 2.15432 A5 2.13509 0.00231 0.00016 0.01715 0.01732 2.15240 A6 2.00419 -0.00288 0.00008 -0.02782 -0.02774 1.97645 A7 2.14603 0.00426 0.00053 0.00986 0.01007 2.15610 A8 2.10777 -0.00026 0.00009 0.01276 0.01253 2.12030 A9 2.02640 -0.00385 0.00008 -0.01977 -0.02003 2.00638 A10 2.14600 0.00426 0.00054 0.00988 0.01010 2.15609 A11 2.10777 -0.00026 0.00009 0.01275 0.01253 2.12030 A12 2.02644 -0.00385 0.00008 -0.01980 -0.02006 2.00638 D1 3.13925 0.00051 0.00033 -0.00926 -0.00870 3.13055 D2 0.08376 -0.00140 -0.01307 -0.04921 -0.06250 0.02126 D3 0.00855 -0.00022 -0.00130 -0.01087 -0.01195 -0.00340 D4 -3.04694 -0.00213 -0.01470 -0.05081 -0.06574 -3.11268 D5 3.13950 0.00051 0.00033 -0.00953 -0.00897 3.13053 D6 0.08413 -0.00140 -0.01307 -0.04957 -0.06286 0.02127 D7 0.00877 -0.00022 -0.00130 -0.01113 -0.01221 -0.00344 D8 -3.04660 -0.00214 -0.01470 -0.05117 -0.06610 -3.11270 D9 0.77404 -0.00185 -0.11730 0.02821 -0.08862 0.68542 D10 -2.44993 0.00012 -0.10448 0.06785 -0.03663 -2.48656 D11 -2.45005 0.00012 -0.10448 0.06794 -0.03654 -2.48659 D12 0.60916 0.00209 -0.09166 0.10758 0.01545 0.62462 Item Value Threshold Converged? Maximum Force 0.012582 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.134022 0.001800 NO RMS Displacement 0.043377 0.001200 NO Predicted change in Energy=-7.884863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767635 0.013926 0.151425 2 6 0 -1.257448 2.629403 -0.152740 3 6 0 -2.556540 2.474041 0.107367 4 6 0 -3.282445 1.216520 -0.109669 5 1 0 -3.306746 -0.909747 0.000404 6 1 0 -0.727225 3.558209 -0.001736 7 1 0 -3.167671 3.301460 0.476129 8 1 0 -4.304274 1.331877 -0.479342 9 1 0 -1.770403 -0.133134 0.542212 10 1 0 -0.631130 1.839125 -0.542610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.035440 0.000000 3 C 2.469548 1.333953 0.000000 4 C 1.333953 2.469556 1.468129 0.000000 5 H 1.080102 4.092512 3.467603 2.129253 0.000000 6 H 4.092514 1.080102 2.129253 3.467609 5.159125 7 H 3.327662 2.120398 1.092744 2.168710 4.240273 8 H 2.120406 3.327670 2.168719 1.092749 2.500019 9 H 1.081117 2.894424 2.757619 2.129034 1.804725 10 H 2.894423 1.081116 2.129035 2.757634 3.874284 6 7 8 9 10 6 H 0.000000 7 H 2.500011 0.000000 8 H 4.240277 2.466586 0.000000 9 H 3.874289 3.708526 3.100054 0.000000 10 H 1.804725 3.100047 3.708543 2.522813 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514830 -0.489423 -0.093584 2 6 0 -1.514834 -0.489419 0.093589 3 6 0 -0.721258 0.557827 -0.136508 4 6 0 0.721263 0.557831 0.136502 5 1 0 2.577672 -0.484298 0.098669 6 1 0 -2.577678 -0.484282 -0.098652 7 1 0 -1.117682 1.500613 -0.521333 8 1 0 1.117688 1.500618 0.521340 9 1 0 1.158947 -1.426771 -0.497986 10 1 0 -1.158954 -1.426777 0.497967 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0214183 5.7493954 4.6579024 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 70.7275187077 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000032 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465513910408E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392442 -0.001048727 -0.000214298 2 6 0.000712060 0.000862606 0.000216183 3 6 0.000621753 0.001602634 -0.002051451 4 6 -0.001077626 -0.001339259 0.002049107 5 1 -0.000123455 0.000155541 0.000022799 6 1 -0.000196519 0.000029177 -0.000023009 7 1 -0.000112419 -0.000161792 0.000787287 8 1 0.000087350 0.000177691 -0.000785949 9 1 0.000139654 -0.000314192 -0.000124071 10 1 0.000341644 0.000036319 0.000123402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051451 RMS 0.000786918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564695 RMS 0.000896292 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.98D-04 DEPred=-7.88D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3735D-01 Trust test= 1.14D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01698 0.01963 0.03052 0.03096 Eigenvalues --- 0.05169 0.05280 0.08440 0.08975 0.10491 Eigenvalues --- 0.10899 0.11513 0.12288 0.15730 0.25049 Eigenvalues --- 0.27064 0.27227 0.27457 0.28065 0.28114 Eigenvalues --- 0.40435 0.50267 0.58617 0.75294 RFO step: Lambda=-1.23006980D-04 EMin= 1.00597553D-03 Quartic linear search produced a step of 0.21117. Iteration 1 RMS(Cart)= 0.06288696 RMS(Int)= 0.00153958 Iteration 2 RMS(Cart)= 0.00193804 RMS(Int)= 0.00007050 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00007050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52081 0.00088 0.00137 -0.00234 -0.00096 2.51984 R2 2.04110 -0.00007 0.00051 -0.00031 0.00021 2.04131 R3 2.04301 0.00013 -0.00011 0.00016 0.00005 2.04306 R4 2.52081 0.00088 0.00137 -0.00234 -0.00096 2.51984 R5 2.04110 -0.00007 0.00051 -0.00031 0.00021 2.04131 R6 2.04301 0.00013 -0.00011 0.00016 0.00005 2.04306 R7 2.77436 0.00256 0.00490 0.00227 0.00716 2.78152 R8 2.06499 0.00021 -0.00034 0.00145 0.00111 2.06609 R9 2.06500 0.00020 -0.00034 0.00144 0.00110 2.06610 A1 2.15432 -0.00043 0.00221 -0.00402 -0.00181 2.15251 A2 2.15240 0.00051 0.00365 -0.00065 0.00300 2.15540 A3 1.97645 -0.00008 -0.00586 0.00466 -0.00120 1.97525 A4 2.15432 -0.00043 0.00221 -0.00402 -0.00181 2.15251 A5 2.15240 0.00051 0.00366 -0.00065 0.00300 2.15540 A6 1.97645 -0.00008 -0.00586 0.00466 -0.00120 1.97524 A7 2.15610 0.00233 0.00213 0.00462 0.00662 2.16273 A8 2.12030 -0.00096 0.00265 -0.00008 0.00245 2.12275 A9 2.00638 -0.00136 -0.00423 -0.00441 -0.00876 1.99761 A10 2.15609 0.00233 0.00213 0.00462 0.00664 2.16273 A11 2.12030 -0.00096 0.00265 -0.00008 0.00245 2.12275 A12 2.00638 -0.00136 -0.00424 -0.00442 -0.00877 1.99761 D1 3.13055 0.00016 -0.00184 -0.00033 -0.00210 3.12845 D2 0.02126 -0.00029 -0.01320 -0.00518 -0.01844 0.00282 D3 -0.00340 0.00007 -0.00252 0.00169 -0.00076 -0.00416 D4 -3.11268 -0.00038 -0.01388 -0.00316 -0.01711 -3.12979 D5 3.13053 0.00016 -0.00190 -0.00026 -0.00208 3.12844 D6 0.02127 -0.00029 -0.01327 -0.00513 -0.01847 0.00280 D7 -0.00344 0.00007 -0.00258 0.00179 -0.00072 -0.00416 D8 -3.11270 -0.00038 -0.01396 -0.00308 -0.01711 -3.12980 D9 0.68542 -0.00027 -0.01871 0.12021 0.10164 0.78707 D10 -2.48656 0.00016 -0.00773 0.12483 0.11710 -2.36946 D11 -2.48659 0.00016 -0.00772 0.12485 0.11714 -2.36945 D12 0.62462 0.00059 0.00326 0.12948 0.13259 0.75721 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.150508 0.001800 NO RMS Displacement 0.063121 0.001200 NO Predicted change in Energy=-9.628296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785116 0.001650 0.175819 2 6 0 -1.255538 2.650667 -0.177137 3 6 0 -2.542435 2.465952 0.119255 4 6 0 -3.268367 1.208343 -0.121553 5 1 0 -3.331094 -0.914781 0.005755 6 1 0 -0.735032 3.581805 -0.007093 7 1 0 -3.150326 3.263002 0.555774 8 1 0 -4.262222 1.336045 -0.558951 9 1 0 -1.811851 -0.158840 0.618388 10 1 0 -0.629537 1.887837 -0.618817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079201 0.000000 3 C 2.476869 1.333443 0.000000 4 C 1.333443 2.476867 1.471919 0.000000 5 H 1.080212 4.129625 3.473358 2.127862 0.000000 6 H 4.129626 1.080213 2.127862 3.473357 5.192204 7 H 3.303659 2.121870 1.093330 2.166640 4.217709 8 H 2.121872 3.303658 2.166638 1.093331 2.500422 9 H 1.081142 2.972486 2.769913 2.130291 1.804125 10 H 2.972485 1.081142 2.130292 2.769911 3.942482 6 7 8 9 10 6 H 0.000000 7 H 2.500420 0.000000 8 H 4.217707 2.488391 0.000000 9 H 3.942485 3.674838 3.102439 0.000000 10 H 1.804124 3.102438 3.674841 2.667851 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536119 -0.478005 -0.103489 2 6 0 -1.536118 -0.478006 0.103488 3 6 0 -0.719491 0.543986 -0.154821 4 6 0 0.719490 0.543986 0.154822 5 1 0 2.593458 -0.463299 0.117139 6 1 0 -2.593458 -0.463298 -0.117133 7 1 0 -1.084586 1.468749 -0.609674 8 1 0 1.084583 1.468753 0.609668 9 1 0 1.209918 -1.401336 -0.561659 10 1 0 -1.209916 -1.401339 0.561655 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4554591 5.6041172 4.6258030 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 70.6176330915 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002140 -0.000001 Ang= -0.25 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) = 0.464566160940E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.000263005 -0.000212214 -0.000013895 2 6 0.000052790 0.000334228 0.000013307 3 6 -0.000120110 -0.000656256 -0.000520179 4 6 0.000506899 0.000432531 0.000521165 5 1 -0.000065475 0.000106873 -0.000064420 6 1 -0.000125250 0.000003222 0.000064539 7 1 0.000022553 0.000012463 0.000068128 8 1 0.000000947 -0.000026200 -0.000068501 9 1 0.000045118 0.000088746 -0.000048092 10 1 -0.000054468 -0.000083394 0.000047950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656256 RMS 0.000240503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000515634 RMS 0.000188504 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -9.48D-05 DEPred=-9.63D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 9.0371D-01 7.1598D-01 Trust test= 9.84D-01 RLast= 2.39D-01 DXMaxT set to 7.16D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00114 0.01698 0.01894 0.02886 0.03096 Eigenvalues --- 0.05145 0.05169 0.08440 0.09039 0.10536 Eigenvalues --- 0.10902 0.11596 0.12288 0.15730 0.24864 Eigenvalues --- 0.27060 0.27227 0.27457 0.28065 0.28109 Eigenvalues --- 0.38147 0.50947 0.58617 0.76379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.25650245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06683 -0.06683 Iteration 1 RMS(Cart)= 0.00250160 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 -0.00012 -0.00006 0.00002 -0.00004 2.51980 R2 2.04131 -0.00005 0.00001 -0.00019 -0.00018 2.04113 R3 2.04306 0.00001 0.00000 0.00000 0.00000 2.04307 R4 2.51984 -0.00012 -0.00006 0.00002 -0.00004 2.51980 R5 2.04131 -0.00005 0.00001 -0.00019 -0.00018 2.04113 R6 2.04306 0.00001 0.00000 0.00000 0.00000 2.04307 R7 2.78152 -0.00050 0.00048 -0.00147 -0.00099 2.78054 R8 2.06609 0.00002 0.00007 0.00040 0.00047 2.06657 R9 2.06610 0.00002 0.00007 0.00040 0.00047 2.06657 A1 2.15251 -0.00011 -0.00012 -0.00079 -0.00091 2.15160 A2 2.15540 -0.00004 0.00020 -0.00105 -0.00084 2.15456 A3 1.97525 0.00015 -0.00008 0.00184 0.00176 1.97700 A4 2.15251 -0.00011 -0.00012 -0.00078 -0.00091 2.15160 A5 2.15540 -0.00004 0.00020 -0.00105 -0.00085 2.15456 A6 1.97524 0.00015 -0.00008 0.00184 0.00176 1.97700 A7 2.16273 0.00052 0.00044 0.00164 0.00208 2.16480 A8 2.12275 -0.00028 0.00016 -0.00128 -0.00112 2.12163 A9 1.99761 -0.00023 -0.00059 -0.00034 -0.00092 1.99669 A10 2.16273 0.00052 0.00044 0.00163 0.00207 2.16480 A11 2.12275 -0.00028 0.00016 -0.00128 -0.00112 2.12163 A12 1.99761 -0.00023 -0.00059 -0.00033 -0.00092 1.99669 D1 3.12845 0.00004 -0.00014 0.00049 0.00035 3.12880 D2 0.00282 0.00000 -0.00123 -0.00100 -0.00224 0.00058 D3 -0.00416 -0.00003 -0.00005 -0.00088 -0.00092 -0.00509 D4 -3.12979 -0.00007 -0.00114 -0.00237 -0.00352 -3.13331 D5 3.12844 0.00004 -0.00014 0.00049 0.00036 3.12880 D6 0.00280 0.00000 -0.00123 -0.00099 -0.00223 0.00058 D7 -0.00416 -0.00003 -0.00005 -0.00088 -0.00092 -0.00509 D8 -3.12980 -0.00007 -0.00114 -0.00236 -0.00351 -3.13331 D9 0.78707 -0.00004 0.00679 -0.01044 -0.00364 0.78342 D10 -2.36946 0.00000 0.00783 -0.00905 -0.00122 -2.37068 D11 -2.36945 0.00000 0.00783 -0.00906 -0.00123 -2.37068 D12 0.75721 0.00004 0.00886 -0.00767 0.00119 0.75840 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.005670 0.001800 NO RMS Displacement 0.002503 0.001200 NO Predicted change in Energy=-2.651480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785677 0.000519 0.175939 2 6 0 -1.254839 2.651720 -0.177257 3 6 0 -2.541797 2.465546 0.117849 4 6 0 -3.267699 1.207995 -0.120145 5 1 0 -3.334094 -0.914445 0.006429 6 1 0 -0.736821 3.584234 -0.007766 7 1 0 -3.150075 3.262690 0.554285 8 1 0 -4.261826 1.335982 -0.557464 9 1 0 -1.811139 -0.160726 0.615423 10 1 0 -0.627551 1.888166 -0.615853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.081734 0.000000 3 C 2.477744 1.333420 0.000000 4 C 1.333420 2.477743 1.471398 0.000000 5 H 1.080117 4.132139 3.473398 2.127247 0.000000 6 H 4.132140 1.080117 2.127247 3.473397 5.194627 7 H 3.304193 2.121405 1.093580 2.165748 4.216927 8 H 2.121405 3.304193 2.165748 1.093580 2.498617 9 H 1.081144 2.974502 2.771056 2.129795 1.805092 10 H 2.974502 1.081144 2.129795 2.771055 3.945534 6 7 8 9 10 6 H 0.000000 7 H 2.498617 0.000000 8 H 4.216926 2.486801 0.000000 9 H 3.945536 3.676448 3.101882 0.000000 10 H 1.805092 3.101882 3.676448 2.667373 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537414 -0.477806 -0.103103 2 6 0 -1.537413 -0.477807 0.103103 3 6 0 -0.719481 0.543510 -0.153623 4 6 0 0.719481 0.543510 0.153623 5 1 0 2.594664 -0.460256 0.117275 6 1 0 -2.594665 -0.460256 -0.117273 7 1 0 -1.084335 1.468654 -0.608493 8 1 0 1.084335 1.468655 0.608492 9 1 0 1.211215 -1.402617 -0.558284 10 1 0 -1.211214 -1.402618 0.558282 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4893718 5.5984166 4.6216899 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 70.6145582508 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464532896323E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-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 -0.000119068 -0.000040074 -0.000038190 2 6 -0.000024976 0.000123241 0.000038049 3 6 -0.000097964 -0.000372417 -0.000097996 4 6 0.000273136 0.000271272 0.000098267 5 1 -0.000005876 0.000014135 -0.000014661 6 1 -0.000015165 -0.000002002 0.000014736 7 1 0.000007603 0.000027682 -0.000045821 8 1 -0.000020115 -0.000020447 0.000045675 9 1 -0.000006384 -0.000013863 0.000024570 10 1 0.000008809 0.000012474 -0.000024630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372417 RMS 0.000109339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259097 RMS 0.000091959 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.33D-06 DEPred=-2.65D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-03 DXNew= 1.2041D+00 2.6475D-02 Trust test= 1.25D+00 RLast= 8.83D-03 DXMaxT set to 7.16D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.01698 0.02013 0.03070 0.03096 Eigenvalues --- 0.05169 0.05330 0.08440 0.08860 0.10569 Eigenvalues --- 0.10902 0.11521 0.12288 0.15730 0.21242 Eigenvalues --- 0.27057 0.27227 0.27457 0.28065 0.28070 Eigenvalues --- 0.30308 0.50492 0.58617 0.75828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.75361315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35965 -0.36592 0.00627 Iteration 1 RMS(Cart)= 0.00135321 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 -0.00002 -0.00001 -0.00001 -0.00002 2.51978 R2 2.04113 -0.00001 -0.00007 0.00002 -0.00005 2.04108 R3 2.04307 0.00001 0.00000 -0.00002 -0.00002 2.04305 R4 2.51980 -0.00002 -0.00001 -0.00001 -0.00002 2.51978 R5 2.04113 -0.00001 -0.00007 0.00002 -0.00005 2.04108 R6 2.04307 0.00001 0.00000 -0.00002 -0.00002 2.04305 R7 2.78054 -0.00026 -0.00040 -0.00055 -0.00095 2.77959 R8 2.06657 0.00000 0.00016 0.00011 0.00028 2.06684 R9 2.06657 0.00000 0.00016 0.00011 0.00027 2.06684 A1 2.15160 -0.00003 -0.00031 0.00001 -0.00031 2.15129 A2 2.15456 0.00003 -0.00032 0.00021 -0.00011 2.15444 A3 1.97700 0.00000 0.00064 -0.00022 0.00042 1.97743 A4 2.15160 -0.00003 -0.00031 0.00001 -0.00031 2.15129 A5 2.15456 0.00003 -0.00032 0.00021 -0.00011 2.15444 A6 1.97700 0.00000 0.00064 -0.00022 0.00042 1.97743 A7 2.16480 0.00026 0.00070 0.00051 0.00121 2.16601 A8 2.12163 -0.00015 -0.00042 -0.00047 -0.00089 2.12074 A9 1.99669 -0.00010 -0.00028 -0.00005 -0.00032 1.99636 A10 2.16480 0.00026 0.00070 0.00051 0.00121 2.16601 A11 2.12163 -0.00015 -0.00042 -0.00047 -0.00089 2.12074 A12 1.99669 -0.00010 -0.00028 -0.00005 -0.00032 1.99636 D1 3.12880 -0.00001 0.00014 0.00014 0.00028 3.12908 D2 0.00058 0.00002 -0.00069 0.00098 0.00029 0.00087 D3 -0.00509 0.00001 -0.00033 0.00045 0.00013 -0.00496 D4 -3.13331 0.00004 -0.00116 0.00129 0.00013 -3.13318 D5 3.12880 -0.00001 0.00014 0.00014 0.00029 3.12909 D6 0.00058 0.00002 -0.00068 0.00098 0.00030 0.00087 D7 -0.00509 0.00001 -0.00033 0.00046 0.00013 -0.00496 D8 -3.13331 0.00004 -0.00115 0.00129 0.00014 -3.13318 D9 0.78342 0.00003 -0.00195 0.00178 -0.00016 0.78326 D10 -2.37068 0.00000 -0.00117 0.00100 -0.00017 -2.37086 D11 -2.37068 0.00000 -0.00118 0.00100 -0.00018 -2.37086 D12 0.75840 -0.00003 -0.00040 0.00022 -0.00019 0.75821 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003225 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-6.148182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786179 -0.000229 0.176169 2 6 0 -1.254442 2.652528 -0.177486 3 6 0 -2.541241 2.465012 0.117415 4 6 0 -3.266959 1.207780 -0.119709 5 1 0 -3.335780 -0.914404 0.006395 6 1 0 -0.737699 3.585673 -0.007731 7 1 0 -3.149786 3.262282 0.553614 8 1 0 -4.261328 1.335936 -0.556795 9 1 0 -1.811733 -0.162433 0.615483 10 1 0 -0.626370 1.889535 -0.615915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083571 0.000000 3 C 2.478076 1.333409 0.000000 4 C 1.333409 2.478076 1.470894 0.000000 5 H 1.080093 4.133858 3.473337 2.127041 0.000000 6 H 4.133858 1.080093 2.127041 3.473337 5.196241 7 H 3.304338 2.120999 1.093726 2.165196 4.216485 8 H 2.120998 3.304338 2.165196 1.093726 2.497569 9 H 1.081135 2.977143 2.771953 2.129713 1.805316 10 H 2.977143 1.081135 2.129713 2.771953 3.948448 6 7 8 9 10 6 H 0.000000 7 H 2.497569 0.000000 8 H 4.216485 2.485829 0.000000 9 H 3.948448 3.677348 3.101590 0.000000 10 H 1.805316 3.101590 3.677348 2.670580 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538345 -0.477516 -0.102939 2 6 0 -1.538345 -0.477516 0.102939 3 6 0 -0.719283 0.542991 -0.153344 4 6 0 0.719283 0.542991 0.153344 5 1 0 2.595442 -0.458546 0.117937 6 1 0 -2.595442 -0.458547 -0.117937 7 1 0 -1.084020 1.468429 -0.608059 8 1 0 1.084020 1.468429 0.608060 9 1 0 1.213117 -1.402727 -0.557983 10 1 0 -1.213117 -1.402727 0.557984 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5152528 5.5938491 4.6194083 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 70.6123298541 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525019363E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 -0.000036055 0.000002729 -0.000022833 2 6 -0.000020378 0.000029870 0.000022835 3 6 -0.000014887 -0.000059240 0.000044592 4 6 0.000044000 0.000042389 -0.000044640 5 1 0.000006723 -0.000012676 0.000005960 6 1 0.000014336 0.000000519 -0.000005968 7 1 -0.000000737 0.000013867 -0.000043587 8 1 -0.000012463 -0.000006224 0.000043615 9 1 -0.000006169 -0.000033124 0.000022184 10 1 0.000025630 0.000021891 -0.000022158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059240 RMS 0.000027706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098379 RMS 0.000035145 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.88D-07 DEPred=-6.15D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.62D-03 DXMaxT set to 7.16D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.01698 0.01973 0.03021 0.03096 Eigenvalues --- 0.05169 0.05416 0.08440 0.10010 0.10369 Eigenvalues --- 0.10902 0.11878 0.12288 0.15150 0.15730 Eigenvalues --- 0.27041 0.27227 0.27457 0.27784 0.28065 Eigenvalues --- 0.28215 0.50905 0.58617 0.79336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.42515163D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57227 -0.70004 0.12188 0.00589 Iteration 1 RMS(Cart)= 0.00189765 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00003 0.00000 0.00000 0.00000 2.51978 R2 2.04108 0.00001 -0.00001 0.00003 0.00002 2.04110 R3 2.04305 0.00001 -0.00001 0.00001 0.00000 2.04305 R4 2.51978 0.00003 0.00000 0.00000 0.00000 2.51978 R5 2.04108 0.00001 -0.00001 0.00003 0.00002 2.04110 R6 2.04305 0.00001 -0.00001 0.00001 0.00000 2.04305 R7 2.77959 0.00001 -0.00046 0.00014 -0.00032 2.77927 R8 2.06684 -0.00001 0.00009 0.00000 0.00009 2.06693 R9 2.06684 -0.00001 0.00009 0.00000 0.00009 2.06693 A1 2.15129 0.00000 -0.00005 -0.00001 -0.00006 2.15124 A2 2.15444 0.00004 0.00002 0.00020 0.00022 2.15466 A3 1.97743 -0.00003 0.00002 -0.00019 -0.00017 1.97726 A4 2.15129 0.00000 -0.00005 -0.00001 -0.00006 2.15124 A5 2.15444 0.00004 0.00003 0.00019 0.00022 2.15466 A6 1.97743 -0.00003 0.00002 -0.00019 -0.00017 1.97726 A7 2.16601 0.00010 0.00039 0.00024 0.00063 2.16664 A8 2.12074 -0.00006 -0.00038 -0.00011 -0.00049 2.12025 A9 1.99636 -0.00004 -0.00002 -0.00013 -0.00015 1.99622 A10 2.16601 0.00010 0.00039 0.00024 0.00063 2.16664 A11 2.12074 -0.00006 -0.00038 -0.00011 -0.00049 2.12025 A12 1.99636 -0.00004 -0.00002 -0.00013 -0.00015 1.99622 D1 3.12908 -0.00002 0.00013 -0.00023 -0.00010 3.12898 D2 0.00087 0.00001 0.00056 -0.00006 0.00050 0.00137 D3 -0.00496 0.00000 0.00019 -0.00015 0.00004 -0.00492 D4 -3.13318 0.00003 0.00063 0.00001 0.00064 -3.13254 D5 3.12909 -0.00002 0.00013 -0.00023 -0.00010 3.12899 D6 0.00087 0.00001 0.00056 -0.00007 0.00050 0.00137 D7 -0.00496 0.00000 0.00020 -0.00016 0.00004 -0.00492 D8 -3.13318 0.00003 0.00063 0.00001 0.00064 -3.13254 D9 0.78326 0.00003 -0.00023 -0.00286 -0.00309 0.78017 D10 -2.37086 0.00000 -0.00063 -0.00302 -0.00365 -2.37451 D11 -2.37086 0.00000 -0.00063 -0.00302 -0.00365 -2.37451 D12 0.75821 -0.00003 -0.00104 -0.00317 -0.00421 0.75400 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005284 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-1.493204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786073 -0.000496 0.175546 2 6 0 -1.254159 2.652570 -0.176863 3 6 0 -2.541228 2.465017 0.116830 4 6 0 -3.266957 1.207767 -0.119124 5 1 0 -3.336341 -0.914410 0.006449 6 1 0 -0.737975 3.586162 -0.007785 7 1 0 -3.150268 3.263180 0.550818 8 1 0 -4.262349 1.335906 -0.554000 9 1 0 -1.810996 -0.163393 0.613204 10 1 0 -0.625172 1.889378 -0.613635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083782 0.000000 3 C 2.478336 1.333409 0.000000 4 C 1.333408 2.478336 1.470726 0.000000 5 H 1.080106 4.134299 3.473458 2.127021 0.000000 6 H 4.134299 1.080106 2.127021 3.473459 5.196812 7 H 3.305306 2.120754 1.093774 2.164985 4.217015 8 H 2.120754 3.305305 2.164985 1.093774 2.497101 9 H 1.081136 2.977234 2.772754 2.129837 1.805230 10 H 2.977234 1.081136 2.129838 2.772754 3.949199 6 7 8 9 10 6 H 0.000000 7 H 2.497101 0.000000 8 H 4.217015 2.484297 0.000000 9 H 3.949199 3.679531 3.101514 0.000000 10 H 1.805230 3.101515 3.679530 2.669304 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538480 -0.477664 -0.102497 2 6 0 -1.538480 -0.477664 0.102497 3 6 0 -0.719340 0.543060 -0.152671 4 6 0 0.719340 0.543060 0.152671 5 1 0 2.595745 -0.457985 0.117578 6 1 0 -2.595745 -0.457985 -0.117578 7 1 0 -1.084765 1.469375 -0.605159 8 1 0 1.084765 1.469375 0.605160 9 1 0 1.213402 -1.403766 -0.555834 10 1 0 -1.213402 -1.403766 0.555834 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5184808 5.5938141 4.6179143 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 70.6113286047 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522832513E-01 A.U. after 9 cycles NFock= 8 Conv=0.20D-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 0.000001566 -0.000010993 -0.000003941 2 6 0.000010216 0.000004116 0.000004011 3 6 0.000003001 0.000038158 0.000044064 4 6 -0.000031446 -0.000021654 -0.000044181 5 1 0.000004756 -0.000008912 0.000004009 6 1 0.000010091 0.000000341 -0.000004025 7 1 -0.000002241 0.000004758 -0.000018543 8 1 -0.000005305 -0.000000404 0.000018583 9 1 -0.000002790 -0.000015630 0.000010157 10 1 0.000012153 0.000010220 -0.000010133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044181 RMS 0.000017112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068092 RMS 0.000017909 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.19D-07 DEPred=-1.49D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.54D-03 DXMaxT set to 7.16D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.01698 0.01952 0.02772 0.03096 Eigenvalues --- 0.05169 0.05170 0.08440 0.09522 0.10642 Eigenvalues --- 0.10902 0.11812 0.12288 0.14691 0.15730 Eigenvalues --- 0.26999 0.27227 0.27289 0.27457 0.28065 Eigenvalues --- 0.28119 0.52499 0.58617 0.81506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.69344054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73691 -1.00169 0.25894 0.00835 -0.00253 Iteration 1 RMS(Cart)= 0.00125745 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00004 0.00000 0.00004 0.00005 2.51982 R2 2.04110 0.00000 0.00003 -0.00001 0.00002 2.04113 R3 2.04305 0.00000 0.00001 0.00000 0.00000 2.04305 R4 2.51978 0.00004 0.00000 0.00004 0.00005 2.51982 R5 2.04110 0.00000 0.00003 -0.00001 0.00002 2.04113 R6 2.04305 0.00000 0.00001 0.00000 0.00000 2.04305 R7 2.77927 0.00007 0.00004 0.00004 0.00008 2.77935 R8 2.06693 0.00000 -0.00001 0.00000 -0.00001 2.06692 R9 2.06693 0.00000 -0.00001 0.00000 -0.00001 2.06692 A1 2.15124 0.00000 0.00004 -0.00002 0.00002 2.15126 A2 2.15466 0.00001 0.00020 -0.00005 0.00016 2.15482 A3 1.97726 -0.00002 -0.00025 0.00007 -0.00018 1.97708 A4 2.15124 0.00000 0.00004 -0.00002 0.00002 2.15126 A5 2.15466 0.00001 0.00020 -0.00005 0.00016 2.15482 A6 1.97726 -0.00002 -0.00025 0.00007 -0.00018 1.97708 A7 2.16664 0.00002 0.00015 0.00001 0.00016 2.16680 A8 2.12025 -0.00001 -0.00011 -0.00001 -0.00012 2.12013 A9 1.99622 -0.00001 -0.00004 0.00000 -0.00004 1.99618 A10 2.16664 0.00002 0.00015 0.00001 0.00016 2.16680 A11 2.12025 -0.00001 -0.00011 -0.00001 -0.00012 2.12013 A12 1.99622 -0.00001 -0.00004 0.00000 -0.00004 1.99618 D1 3.12898 -0.00001 -0.00016 0.00012 -0.00004 3.12894 D2 0.00137 0.00001 0.00026 0.00011 0.00037 0.00173 D3 -0.00492 0.00000 0.00000 0.00010 0.00010 -0.00482 D4 -3.13254 0.00001 0.00041 0.00010 0.00051 -3.13203 D5 3.12899 -0.00001 -0.00016 0.00012 -0.00004 3.12894 D6 0.00137 0.00001 0.00025 0.00011 0.00037 0.00173 D7 -0.00492 0.00000 0.00000 0.00010 0.00010 -0.00482 D8 -3.13254 0.00001 0.00041 0.00010 0.00050 -3.13203 D9 0.78017 0.00001 -0.00196 -0.00020 -0.00216 0.77801 D10 -2.37451 0.00000 -0.00234 -0.00020 -0.00254 -2.37705 D11 -2.37451 0.00000 -0.00234 -0.00020 -0.00254 -2.37705 D12 0.75400 -0.00001 -0.00273 -0.00020 -0.00292 0.75108 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003456 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-2.868580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785887 -0.000542 0.175068 2 6 0 -1.254026 2.652431 -0.176385 3 6 0 -2.541344 2.465170 0.116511 4 6 0 -3.267148 1.207791 -0.118805 5 1 0 -3.336321 -0.914457 0.006442 6 1 0 -0.737924 3.586169 -0.007778 7 1 0 -3.150675 3.263924 0.548989 8 1 0 -4.263199 1.335887 -0.552171 9 1 0 -1.810371 -0.163667 0.611666 10 1 0 -0.624624 1.888974 -0.612096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083566 0.000000 3 C 2.478500 1.333432 0.000000 4 C 1.333432 2.478500 1.470770 0.000000 5 H 1.080118 4.134256 3.473612 2.127066 0.000000 6 H 4.134256 1.080118 2.127066 3.473612 5.196874 7 H 3.305998 2.120700 1.093769 2.164994 4.217546 8 H 2.120700 3.305998 2.164994 1.093769 2.497037 9 H 1.081138 2.976735 2.773135 2.129950 1.805134 10 H 2.976735 1.081138 2.129949 2.773135 3.949065 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217546 2.483464 0.000000 9 H 3.949065 3.680859 3.101538 0.000000 10 H 1.805133 3.101538 3.680859 2.667756 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538390 -0.477846 -0.102230 2 6 0 -1.538390 -0.477846 0.102230 3 6 0 -0.719450 0.543239 -0.152259 4 6 0 0.719450 0.543239 0.152259 5 1 0 2.595791 -0.458024 0.117236 6 1 0 -2.595791 -0.458024 -0.117236 7 1 0 -1.085375 1.470103 -0.603208 8 1 0 1.085375 1.470103 0.603208 9 1 0 1.213178 -1.404441 -0.554464 10 1 0 -1.213178 -1.404441 0.554464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141134 5.5946261 4.6172296 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 70.6105874184 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522443502E-01 A.U. after 9 cycles NFock= 8 Conv=0.14D-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 -0.000001222 0.000002626 -0.000000387 2 6 -0.000002804 -0.000000239 0.000000369 3 6 0.000007633 0.000008183 0.000002581 4 6 -0.000003243 -0.000010779 -0.000002566 5 1 0.000000077 0.000000007 0.000000293 6 1 0.000000033 -0.000000070 -0.000000294 7 1 0.000000155 0.000000508 -0.000000360 8 1 -0.000000362 -0.000000388 0.000000363 9 1 -0.000000342 -0.000000283 -0.000000272 10 1 0.000000074 0.000000436 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010779 RMS 0.000003073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010461 RMS 0.000001970 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.89D-08 DEPred=-2.87D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.21D-03 DXMaxT set to 7.16D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.01698 0.01959 0.02745 0.03096 Eigenvalues --- 0.05116 0.05169 0.08440 0.09024 0.10509 Eigenvalues --- 0.10902 0.11551 0.12288 0.14512 0.15730 Eigenvalues --- 0.26991 0.27226 0.27238 0.27457 0.28065 Eigenvalues --- 0.28100 0.50239 0.58617 0.72987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.86365727D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01465 0.01326 -0.05459 0.03247 -0.00579 Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.77935 0.00001 0.00001 0.00001 0.00002 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15482 0.00000 0.00001 0.00000 0.00001 2.15483 A3 1.97708 0.00000 -0.00001 0.00000 -0.00001 1.97707 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00001 0.00000 0.00001 2.15483 A6 1.97708 0.00000 -0.00001 0.00000 -0.00001 1.97707 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A11 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 3.12894 0.00000 -0.00001 -0.00001 -0.00001 3.12893 D2 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D3 -0.00482 0.00000 -0.00001 -0.00001 -0.00001 -0.00484 D4 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D5 3.12894 0.00000 -0.00001 -0.00001 -0.00001 3.12893 D6 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D7 -0.00482 0.00000 -0.00001 -0.00001 -0.00001 -0.00484 D8 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 0.77801 0.00000 -0.00013 0.00008 -0.00005 0.77796 D10 -2.37705 0.00000 -0.00014 0.00007 -0.00007 -2.37712 D11 -2.37705 0.00000 -0.00014 0.00007 -0.00007 -2.37712 D12 0.75108 0.00000 -0.00015 0.00007 -0.00008 0.75099 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.682689D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.258 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4622 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2784 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.258 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4622 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1482 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4747 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1482 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4747 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3725 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.2753 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0994 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.2764 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -179.4524 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 179.2753 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0994 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.2764 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) -179.4524 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.5765 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -136.195 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -136.195 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) 43.0335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785887 -0.000542 0.175068 2 6 0 -1.254026 2.652431 -0.176385 3 6 0 -2.541344 2.465170 0.116511 4 6 0 -3.267148 1.207791 -0.118805 5 1 0 -3.336321 -0.914457 0.006442 6 1 0 -0.737924 3.586169 -0.007778 7 1 0 -3.150675 3.263924 0.548989 8 1 0 -4.263199 1.335887 -0.552171 9 1 0 -1.810371 -0.163667 0.611666 10 1 0 -0.624624 1.888974 -0.612096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083566 0.000000 3 C 2.478500 1.333432 0.000000 4 C 1.333432 2.478500 1.470770 0.000000 5 H 1.080118 4.134256 3.473612 2.127066 0.000000 6 H 4.134256 1.080118 2.127066 3.473612 5.196874 7 H 3.305998 2.120700 1.093769 2.164994 4.217546 8 H 2.120700 3.305998 2.164994 1.093769 2.497037 9 H 1.081138 2.976735 2.773135 2.129950 1.805134 10 H 2.976735 1.081138 2.129949 2.773135 3.949065 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217546 2.483464 0.000000 9 H 3.949065 3.680859 3.101538 0.000000 10 H 1.805133 3.101538 3.680859 2.667756 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538390 -0.477846 -0.102230 2 6 0 -1.538390 -0.477846 0.102230 3 6 0 -0.719450 0.543239 -0.152259 4 6 0 0.719450 0.543239 0.152259 5 1 0 2.595791 -0.458024 0.117236 6 1 0 -2.595791 -0.458024 -0.117236 7 1 0 -1.085375 1.470103 -0.603208 8 1 0 1.085375 1.470103 0.603208 9 1 0 1.213178 -1.404441 -0.554464 10 1 0 -1.213178 -1.404441 0.554464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141134 5.5946261 4.6172296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 2 1PX -0.11686 -0.02857 0.10602 0.12951 0.34816 3 1PY 0.10338 0.09706 -0.13104 -0.29623 0.14091 4 1PZ 0.02203 0.02765 -0.01883 -0.11764 0.09464 5 2 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 6 1PX 0.11686 -0.02857 -0.10602 0.12951 -0.34816 7 1PY 0.10338 -0.09706 -0.13104 0.29623 0.14091 8 1PZ -0.02203 0.02765 0.01883 -0.11764 -0.09464 9 3 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00226 10 1PX 0.05421 0.22631 -0.23244 -0.14597 -0.29116 11 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 12 1PZ 0.03971 -0.01370 0.01213 -0.12955 -0.11790 13 4 C 1S 0.50840 0.32405 -0.28404 -0.30965 -0.00226 14 1PX -0.05421 0.22631 0.23244 -0.14597 0.29116 15 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 16 1PZ -0.03971 -0.01370 -0.01213 -0.12955 0.11790 17 5 H 1S 0.12215 0.21094 0.22886 0.17464 0.25330 18 6 H 1S 0.12215 -0.21094 0.22886 -0.17464 0.25330 19 7 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 20 8 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.14536 -0.17416 0.22755 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00805 0.04585 2 1PX -0.15641 0.44844 0.19217 0.31086 -0.14289 3 1PY 0.40270 -0.07144 0.38442 0.11573 -0.06708 4 1PZ 0.16567 0.15123 0.08609 0.12736 0.42740 5 2 C 1S -0.01895 0.01253 -0.01538 -0.00805 -0.04585 6 1PX 0.15641 0.44844 0.19217 -0.31086 -0.14289 7 1PY 0.40270 0.07144 -0.38442 0.11573 0.06708 8 1PZ -0.16567 0.15123 0.08609 -0.12736 0.42740 9 3 C 1S 0.00866 0.05360 0.08176 0.05076 0.02544 10 1PX -0.31054 -0.04404 0.06034 0.40071 -0.08553 11 1PY -0.30629 -0.24134 0.20671 -0.14846 0.32681 12 1PZ 0.00017 0.24780 -0.25008 0.11116 0.38973 13 4 C 1S 0.00866 -0.05360 -0.08176 0.05076 -0.02544 14 1PX 0.31054 -0.04404 0.06034 -0.40071 -0.08553 15 1PY -0.30629 0.24134 -0.20671 -0.14846 -0.32681 16 1PZ -0.00017 0.24780 -0.25008 -0.11116 0.38973 17 5 H 1S -0.09522 0.32548 0.17137 0.27260 -0.01836 18 6 H 1S -0.09522 -0.32548 -0.17137 0.27260 0.01836 19 7 H 1S -0.11287 -0.17837 0.25738 -0.23391 0.14544 20 8 H 1S -0.11287 0.17837 -0.25738 -0.23391 -0.14544 21 9 H 1S -0.27100 -0.09249 -0.31054 -0.21707 -0.04653 22 10 H 1S -0.27100 0.09249 0.31054 -0.21707 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S -0.02270 -0.02398 0.03303 0.00370 -0.08192 2 1PX -0.07057 -0.07671 -0.10636 0.13603 0.01765 3 1PY -0.23479 -0.23123 -0.13211 0.00092 -0.29746 4 1PZ 0.49372 0.48054 0.40994 0.03069 -0.09042 5 2 C 1S -0.02270 0.02398 0.03303 -0.00370 -0.08192 6 1PX 0.07057 -0.07671 0.10636 0.13603 -0.01765 7 1PY -0.23479 0.23123 -0.13211 -0.00092 -0.29746 8 1PZ -0.49372 0.48054 -0.40994 0.03069 0.09042 9 3 C 1S 0.00547 -0.00902 -0.00688 0.27189 -0.03600 10 1PX 0.07224 0.08608 -0.09146 0.57613 -0.04524 11 1PY -0.11066 -0.16873 0.21619 -0.02103 -0.35060 12 1PZ -0.41746 -0.41344 0.49317 0.12136 0.20127 13 4 C 1S 0.00547 0.00902 -0.00688 -0.27189 -0.03600 14 1PX -0.07224 0.08608 0.09146 0.57613 0.04524 15 1PY -0.11066 0.16873 0.21619 0.02103 -0.35060 16 1PZ 0.41746 -0.41344 -0.49317 0.12136 -0.20127 17 5 H 1S 0.01038 0.00734 -0.01033 -0.21663 0.08777 18 6 H 1S 0.01038 -0.00734 -0.01033 0.21663 0.08777 19 7 H 1S 0.06056 -0.04697 -0.06010 0.05919 0.39829 20 8 H 1S 0.06056 0.04697 -0.06010 -0.05919 0.39829 21 9 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25141 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07948 0.19043 -0.09230 -0.17747 0.40739 2 1PX 0.07979 -0.22669 0.44251 -0.37063 0.11923 3 1PY 0.18252 0.36091 -0.12672 -0.07864 0.09180 4 1PZ 0.10780 0.11594 0.04472 -0.10392 0.05645 5 2 C 1S 0.07948 -0.19043 -0.09230 0.17747 0.40739 6 1PX 0.07979 -0.22669 -0.44251 -0.37063 -0.11923 7 1PY -0.18252 -0.36091 -0.12673 0.07864 0.09180 8 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05645 9 3 C 1S -0.24516 0.39087 0.26638 0.04283 -0.23184 10 1PX -0.04805 -0.15176 -0.17599 0.22242 0.20498 11 1PY -0.29875 -0.22520 -0.14656 -0.12027 0.03924 12 1PZ 0.07868 0.03272 0.04455 0.08822 0.00859 13 4 C 1S 0.24516 -0.39087 0.26638 -0.04283 -0.23184 14 1PX -0.04805 -0.15176 0.17599 0.22242 -0.20498 15 1PY 0.29875 0.22520 -0.14656 0.12027 0.03924 16 1PZ 0.07868 0.03272 -0.04455 0.08822 -0.00859 17 5 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 18 6 H 1S 0.04510 -0.02366 -0.34984 -0.45971 -0.39276 19 7 H 1S 0.43703 -0.15054 -0.10875 0.14941 0.18340 20 8 H 1S -0.43703 0.15054 -0.10875 -0.14941 0.18340 21 9 H 1S 0.30249 0.13353 0.13414 -0.08339 -0.15140 22 10 H 1S -0.30249 -0.13353 0.13414 0.08339 -0.15140 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20141 -0.37800 2 1PX 0.07844 0.06679 3 1PY 0.30195 0.14906 4 1PZ 0.14616 0.06872 5 2 C 1S -0.20141 0.37800 6 1PX -0.07844 0.06679 7 1PY 0.30195 -0.14906 8 1PZ -0.14616 0.06872 9 3 C 1S -0.17921 0.01338 10 1PX 0.11240 0.02091 11 1PY -0.15711 0.28338 12 1PZ 0.10937 -0.08054 13 4 C 1S -0.17921 -0.01338 14 1PX -0.11240 0.02091 15 1PY -0.15711 -0.28338 16 1PZ -0.10937 -0.08054 17 5 H 1S 0.02441 0.16869 18 6 H 1S 0.02441 -0.16869 19 7 H 1S 0.27963 -0.20742 20 8 H 1S 0.27963 0.20742 21 9 H 1S 0.42492 0.40845 22 10 H 1S 0.42492 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04586 1.06593 4 1PZ -0.00989 0.02896 0.02953 1.04955 5 2 C 1S -0.01061 0.01277 0.01819 -0.03163 1.11920 6 1PX -0.01277 0.00768 -0.00471 0.00010 -0.03933 7 1PY 0.01819 0.00471 0.04769 -0.09508 -0.05134 8 1PZ 0.03163 0.00010 0.09508 -0.13934 0.00989 9 3 C 1S -0.00453 0.01840 0.00050 0.01514 0.32541 10 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.30038 11 1PY 0.00785 0.00177 -0.01070 0.03009 -0.39592 12 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.09593 13 4 C 1S 0.32541 -0.32349 0.38964 0.09261 -0.00453 14 1PX 0.30038 -0.11398 0.39578 -0.05572 0.01081 15 1PY -0.39592 0.40495 -0.19116 -0.40219 0.00785 16 1PZ -0.09593 -0.05720 -0.39958 0.79962 0.00458 17 5 H 1S 0.55679 0.79037 0.04338 0.17567 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 19 7 H 1S 0.03270 -0.04104 0.00360 0.07034 -0.00798 20 8 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.03270 21 9 H 1S 0.55356 -0.27013 -0.68629 -0.34068 0.00229 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.55356 6 7 8 9 10 6 1PX 1.09644 7 1PY -0.04586 1.06593 8 1PZ 0.02896 -0.02953 1.04955 9 3 C 1S 0.32349 0.38964 -0.09261 1.10586 10 1PX -0.11398 -0.39578 -0.05572 -0.01170 0.97876 11 1PY -0.40495 -0.19116 0.40219 0.05837 -0.02667 12 1PZ -0.05720 0.39958 0.79962 -0.02512 0.00894 13 4 C 1S -0.01840 0.00050 -0.01514 0.26147 0.46085 14 1PX 0.02878 0.00663 -0.00265 -0.46085 -0.63709 15 1PY -0.00177 -0.01070 -0.03009 -0.02298 -0.02241 16 1PZ 0.02115 0.01217 -0.01011 -0.10659 -0.18304 17 5 H 1S 0.00206 -0.00700 -0.01000 0.05261 0.07809 18 6 H 1S -0.79037 0.04338 -0.17567 -0.01424 -0.00119 19 7 H 1S -0.00465 -0.02167 0.01317 0.56274 -0.27288 20 8 H 1S 0.04104 0.00360 -0.07034 -0.02064 -0.02969 21 9 H 1S 0.00958 -0.00111 -0.00728 -0.01915 -0.02848 22 10 H 1S 0.27013 -0.68629 0.34068 0.00428 0.01144 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03115 0.99012 13 4 C 1S -0.02298 0.10659 1.10586 14 1PX 0.02241 -0.18304 0.01170 0.97876 15 1PY 0.09257 -0.01956 0.05837 0.02667 1.03798 16 1PZ 0.01956 0.18111 0.02512 0.00894 0.03115 17 5 H 1S -0.00600 0.01770 -0.01424 0.00119 0.00991 18 6 H 1S 0.00991 -0.00282 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68032 -0.32757 -0.02064 0.02969 0.01341 20 8 H 1S 0.01341 0.01623 0.56274 0.27288 0.68032 21 9 H 1S 0.00013 -0.00392 0.00428 -0.01144 0.01451 22 10 H 1S 0.01451 -0.00338 -0.01915 0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00282 0.85116 18 6 H 1S -0.01770 0.00861 0.85116 19 7 H 1S -0.01623 -0.01135 -0.02232 0.85877 20 8 H 1S 0.32757 -0.02232 -0.01135 -0.00239 0.85877 21 9 H 1S 0.00338 -0.00047 -0.00279 0.00638 0.08890 22 10 H 1S 0.00392 -0.00279 -0.00047 0.08890 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01502 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04955 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06593 8 1PZ 1.04955 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331125 2 C -0.331125 3 C -0.112720 4 C -0.112720 5 H 0.148838 6 H 0.148838 7 H 0.141228 8 H 0.141228 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 2 C -0.028508 3 C 0.028508 4 C 0.028508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061058741839D+01 E-N=-1.143416224836D+02 KE=-1.311230621920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034308 -1.013618 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577712 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471847 -0.460859 9 O -0.434988 -0.423351 10 O -0.413328 -0.383748 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063594 -0.213471 14 V 0.159983 -0.164498 15 V 0.195744 -0.190143 16 V 0.210839 -0.215670 17 V 0.214464 -0.145244 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233338 -0.205551 21 V 0.235897 -0.192303 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230621920D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|CP2215|22-Mar-2018|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-2.7858865605,-0.00 05415525,0.1750681118|C,-1.2540259923,2.6524314876,-0.1763851521|C,-2. 5413437209,2.4651695018,0.1165107403|C,-3.267147934,1.2077912297,-0.11 88052101|H,-3.3363212574,-0.914456953,0.006441904|H,-0.7379240991,3.58 61685848,-0.0077779326|H,-3.1506745252,3.2639244209,0.5489892786|H,-4. 2631985196,1.3358865497,-0.5521710517|H,-1.81037069,-0.1636667841,0.61 16658315|H,-0.6246236411,1.888973915,-0.6120958896||Version=EM64W-G09R evD.01|State=1-A|HF=0.0464522|RMSD=1.367e-009|RMSF=3.073e-006|Dipole=- 0.0486283,0.0280751,-0.0000269|PG=C01 [X(C4H6)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:44:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7858865605,-0.0005415525,0.1750681118 C,0,-1.2540259923,2.6524314876,-0.1763851521 C,0,-2.5413437209,2.4651695018,0.1165107403 C,0,-3.267147934,1.2077912297,-0.1188052101 H,0,-3.3363212574,-0.914456953,0.006441904 H,0,-0.7379240991,3.5861685848,-0.0077779326 H,0,-3.1506745252,3.2639244209,0.5489892786 H,0,-4.2631985196,1.3358865497,-0.5521710517 H,0,-1.81037069,-0.1636667841,0.6116658315 H,0,-0.6246236411,1.888973915,-0.6120958896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.258 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.4622 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2784 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.258 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 123.4622 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.2784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1482 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.4747 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1482 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.4747 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3725 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.2753 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.0994 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -0.2764 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -179.4524 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) 179.2753 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) 0.0994 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) -0.2764 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) -179.4524 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) 44.5765 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -136.195 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) -136.195 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) 43.0335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785887 -0.000542 0.175068 2 6 0 -1.254026 2.652431 -0.176385 3 6 0 -2.541344 2.465170 0.116511 4 6 0 -3.267148 1.207791 -0.118805 5 1 0 -3.336321 -0.914457 0.006442 6 1 0 -0.737924 3.586169 -0.007778 7 1 0 -3.150675 3.263924 0.548989 8 1 0 -4.263199 1.335887 -0.552171 9 1 0 -1.810371 -0.163667 0.611666 10 1 0 -0.624624 1.888974 -0.612096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083566 0.000000 3 C 2.478500 1.333432 0.000000 4 C 1.333432 2.478500 1.470770 0.000000 5 H 1.080118 4.134256 3.473612 2.127066 0.000000 6 H 4.134256 1.080118 2.127066 3.473612 5.196874 7 H 3.305998 2.120700 1.093769 2.164994 4.217546 8 H 2.120700 3.305998 2.164994 1.093769 2.497037 9 H 1.081138 2.976735 2.773135 2.129950 1.805134 10 H 2.976735 1.081138 2.129949 2.773135 3.949065 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217546 2.483464 0.000000 9 H 3.949065 3.680859 3.101538 0.000000 10 H 1.805133 3.101538 3.680859 2.667756 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538390 -0.477846 -0.102230 2 6 0 -1.538390 -0.477846 0.102230 3 6 0 -0.719450 0.543239 -0.152259 4 6 0 0.719450 0.543239 0.152259 5 1 0 2.595791 -0.458024 0.117236 6 1 0 -2.595791 -0.458024 -0.117236 7 1 0 -1.085375 1.470103 -0.603208 8 1 0 1.085375 1.470103 0.603208 9 1 0 1.213178 -1.404441 -0.554464 10 1 0 -1.213178 -1.404441 0.554464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141134 5.5946261 4.6172296 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907136286554 -0.902997382995 -0.193186883518 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 C2 Shell 2 SP 6 bf 5 - 8 -2.907136208629 -0.902997404828 0.193186890162 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 C3 Shell 3 SP 6 bf 9 - 12 -1.359563895619 1.026573646725 -0.287727610186 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 C4 Shell 4 SP 6 bf 13 - 16 1.359563816999 1.026573701677 0.287727581791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.905334082544 -0.865539238104 0.221543615077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.905334023207 -0.865539373500 -0.221543583717 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 H7 Shell 7 S 6 bf 19 - 19 -2.051061689811 2.778091268831 -1.139897133807 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 20 - 20 2.051061546628 2.778091297656 1.139897204790 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 H9 Shell 9 S 6 bf 21 - 21 2.292573636967 -2.654009651149 -1.047785467886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.292573548948 -2.654009667205 1.047785496050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105874184 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522443503E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 2 1PX -0.11686 -0.02857 0.10602 0.12951 0.34816 3 1PY 0.10338 0.09706 -0.13104 -0.29623 0.14091 4 1PZ 0.02203 0.02765 -0.01883 -0.11764 0.09464 5 2 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 6 1PX 0.11686 -0.02857 -0.10602 0.12951 -0.34816 7 1PY 0.10338 -0.09706 -0.13104 0.29623 0.14091 8 1PZ -0.02203 0.02765 0.01883 -0.11764 -0.09464 9 3 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00226 10 1PX 0.05421 0.22631 -0.23244 -0.14597 -0.29116 11 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 12 1PZ 0.03971 -0.01370 0.01213 -0.12955 -0.11790 13 4 C 1S 0.50840 0.32405 -0.28404 -0.30965 -0.00226 14 1PX -0.05421 0.22631 0.23244 -0.14597 0.29116 15 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 16 1PZ -0.03971 -0.01370 -0.01213 -0.12955 0.11790 17 5 H 1S 0.12215 0.21094 0.22886 0.17464 0.25330 18 6 H 1S 0.12215 -0.21094 0.22886 -0.17464 0.25330 19 7 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 20 8 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.14536 -0.17416 0.22755 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00805 0.04585 2 1PX -0.15641 0.44844 0.19217 0.31086 -0.14289 3 1PY 0.40270 -0.07144 0.38442 0.11573 -0.06708 4 1PZ 0.16567 0.15123 0.08609 0.12736 0.42740 5 2 C 1S -0.01895 0.01253 -0.01538 -0.00805 -0.04585 6 1PX 0.15641 0.44844 0.19217 -0.31086 -0.14289 7 1PY 0.40270 0.07144 -0.38442 0.11573 0.06708 8 1PZ -0.16567 0.15123 0.08609 -0.12736 0.42740 9 3 C 1S 0.00866 0.05360 0.08176 0.05076 0.02544 10 1PX -0.31054 -0.04404 0.06034 0.40071 -0.08553 11 1PY -0.30629 -0.24134 0.20671 -0.14846 0.32681 12 1PZ 0.00017 0.24780 -0.25008 0.11116 0.38973 13 4 C 1S 0.00866 -0.05360 -0.08176 0.05076 -0.02544 14 1PX 0.31054 -0.04404 0.06034 -0.40071 -0.08553 15 1PY -0.30629 0.24134 -0.20671 -0.14846 -0.32681 16 1PZ -0.00017 0.24780 -0.25008 -0.11116 0.38973 17 5 H 1S -0.09522 0.32548 0.17137 0.27260 -0.01836 18 6 H 1S -0.09522 -0.32548 -0.17137 0.27260 0.01836 19 7 H 1S -0.11287 -0.17837 0.25738 -0.23391 0.14544 20 8 H 1S -0.11287 0.17837 -0.25738 -0.23391 -0.14544 21 9 H 1S -0.27100 -0.09249 -0.31054 -0.21707 -0.04653 22 10 H 1S -0.27100 0.09249 0.31054 -0.21707 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S -0.02270 -0.02398 0.03303 0.00370 -0.08192 2 1PX -0.07057 -0.07671 -0.10636 0.13603 0.01765 3 1PY -0.23479 -0.23123 -0.13211 0.00092 -0.29746 4 1PZ 0.49372 0.48054 0.40994 0.03069 -0.09042 5 2 C 1S -0.02270 0.02398 0.03303 -0.00370 -0.08192 6 1PX 0.07057 -0.07671 0.10636 0.13603 -0.01765 7 1PY -0.23479 0.23123 -0.13211 -0.00092 -0.29746 8 1PZ -0.49372 0.48054 -0.40994 0.03069 0.09042 9 3 C 1S 0.00547 -0.00902 -0.00688 0.27189 -0.03600 10 1PX 0.07224 0.08608 -0.09146 0.57613 -0.04524 11 1PY -0.11066 -0.16873 0.21619 -0.02103 -0.35060 12 1PZ -0.41746 -0.41344 0.49317 0.12136 0.20127 13 4 C 1S 0.00547 0.00902 -0.00688 -0.27189 -0.03600 14 1PX -0.07224 0.08608 0.09146 0.57613 0.04524 15 1PY -0.11066 0.16873 0.21619 0.02103 -0.35060 16 1PZ 0.41746 -0.41344 -0.49317 0.12136 -0.20127 17 5 H 1S 0.01038 0.00734 -0.01033 -0.21663 0.08777 18 6 H 1S 0.01038 -0.00734 -0.01033 0.21663 0.08777 19 7 H 1S 0.06056 -0.04697 -0.06010 0.05919 0.39829 20 8 H 1S 0.06056 0.04697 -0.06010 -0.05919 0.39829 21 9 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25141 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07948 0.19043 -0.09230 -0.17747 0.40739 2 1PX 0.07979 -0.22669 0.44251 -0.37063 0.11923 3 1PY 0.18252 0.36091 -0.12672 -0.07864 0.09180 4 1PZ 0.10780 0.11594 0.04472 -0.10392 0.05645 5 2 C 1S 0.07948 -0.19043 -0.09230 0.17747 0.40739 6 1PX 0.07979 -0.22669 -0.44251 -0.37063 -0.11923 7 1PY -0.18252 -0.36091 -0.12673 0.07864 0.09180 8 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05645 9 3 C 1S -0.24516 0.39087 0.26638 0.04283 -0.23184 10 1PX -0.04805 -0.15176 -0.17599 0.22242 0.20498 11 1PY -0.29875 -0.22520 -0.14656 -0.12027 0.03924 12 1PZ 0.07868 0.03272 0.04455 0.08822 0.00859 13 4 C 1S 0.24516 -0.39087 0.26638 -0.04283 -0.23184 14 1PX -0.04805 -0.15176 0.17599 0.22242 -0.20498 15 1PY 0.29875 0.22520 -0.14656 0.12027 0.03924 16 1PZ 0.07868 0.03272 -0.04455 0.08822 -0.00859 17 5 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 18 6 H 1S 0.04510 -0.02366 -0.34984 -0.45971 -0.39276 19 7 H 1S 0.43703 -0.15054 -0.10875 0.14941 0.18340 20 8 H 1S -0.43703 0.15054 -0.10875 -0.14941 0.18340 21 9 H 1S 0.30249 0.13353 0.13414 -0.08339 -0.15140 22 10 H 1S -0.30249 -0.13353 0.13414 0.08339 -0.15140 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20141 -0.37800 2 1PX 0.07844 0.06679 3 1PY 0.30195 0.14906 4 1PZ 0.14616 0.06872 5 2 C 1S -0.20141 0.37800 6 1PX -0.07844 0.06679 7 1PY 0.30195 -0.14906 8 1PZ -0.14616 0.06872 9 3 C 1S -0.17921 0.01338 10 1PX 0.11240 0.02091 11 1PY -0.15711 0.28338 12 1PZ 0.10937 -0.08054 13 4 C 1S -0.17921 -0.01338 14 1PX -0.11240 0.02091 15 1PY -0.15711 -0.28338 16 1PZ -0.10937 -0.08054 17 5 H 1S 0.02441 0.16869 18 6 H 1S 0.02441 -0.16869 19 7 H 1S 0.27963 -0.20742 20 8 H 1S 0.27963 0.20742 21 9 H 1S 0.42492 0.40845 22 10 H 1S 0.42492 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04586 1.06593 4 1PZ -0.00989 0.02896 0.02953 1.04955 5 2 C 1S -0.01061 0.01277 0.01819 -0.03163 1.11920 6 1PX -0.01277 0.00768 -0.00471 0.00010 -0.03933 7 1PY 0.01819 0.00471 0.04769 -0.09508 -0.05134 8 1PZ 0.03163 0.00010 0.09508 -0.13934 0.00989 9 3 C 1S -0.00453 0.01840 0.00050 0.01514 0.32541 10 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.30038 11 1PY 0.00785 0.00177 -0.01070 0.03009 -0.39592 12 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.09593 13 4 C 1S 0.32541 -0.32349 0.38964 0.09261 -0.00453 14 1PX 0.30038 -0.11398 0.39578 -0.05572 0.01081 15 1PY -0.39592 0.40495 -0.19116 -0.40219 0.00785 16 1PZ -0.09593 -0.05720 -0.39958 0.79962 0.00458 17 5 H 1S 0.55679 0.79037 0.04338 0.17567 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 19 7 H 1S 0.03270 -0.04104 0.00360 0.07034 -0.00798 20 8 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.03270 21 9 H 1S 0.55356 -0.27013 -0.68629 -0.34068 0.00229 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.55356 6 7 8 9 10 6 1PX 1.09644 7 1PY -0.04586 1.06593 8 1PZ 0.02896 -0.02953 1.04955 9 3 C 1S 0.32349 0.38964 -0.09261 1.10586 10 1PX -0.11398 -0.39578 -0.05572 -0.01170 0.97876 11 1PY -0.40495 -0.19116 0.40219 0.05837 -0.02667 12 1PZ -0.05720 0.39958 0.79962 -0.02512 0.00894 13 4 C 1S -0.01840 0.00050 -0.01514 0.26147 0.46085 14 1PX 0.02878 0.00663 -0.00265 -0.46085 -0.63709 15 1PY -0.00177 -0.01070 -0.03009 -0.02298 -0.02241 16 1PZ 0.02115 0.01217 -0.01011 -0.10659 -0.18304 17 5 H 1S 0.00206 -0.00700 -0.01000 0.05261 0.07809 18 6 H 1S -0.79037 0.04338 -0.17567 -0.01424 -0.00119 19 7 H 1S -0.00465 -0.02167 0.01317 0.56274 -0.27288 20 8 H 1S 0.04104 0.00360 -0.07034 -0.02064 -0.02969 21 9 H 1S 0.00958 -0.00111 -0.00728 -0.01915 -0.02848 22 10 H 1S 0.27013 -0.68629 0.34068 0.00428 0.01144 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03115 0.99012 13 4 C 1S -0.02298 0.10659 1.10586 14 1PX 0.02241 -0.18304 0.01170 0.97876 15 1PY 0.09257 -0.01956 0.05837 0.02667 1.03798 16 1PZ 0.01956 0.18111 0.02512 0.00894 0.03115 17 5 H 1S -0.00600 0.01770 -0.01424 0.00119 0.00991 18 6 H 1S 0.00991 -0.00282 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68032 -0.32757 -0.02064 0.02969 0.01341 20 8 H 1S 0.01341 0.01623 0.56274 0.27288 0.68032 21 9 H 1S 0.00013 -0.00392 0.00428 -0.01144 0.01451 22 10 H 1S 0.01451 -0.00338 -0.01915 0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00282 0.85116 18 6 H 1S -0.01770 0.00861 0.85116 19 7 H 1S -0.01623 -0.01135 -0.02232 0.85877 20 8 H 1S 0.32757 -0.02232 -0.01135 -0.00239 0.85877 21 9 H 1S 0.00338 -0.00047 -0.00279 0.00638 0.08890 22 10 H 1S 0.00392 -0.00279 -0.00047 0.08890 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01502 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04955 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06593 8 1PZ 1.04955 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331125 2 C -0.331125 3 C -0.112720 4 C -0.112720 5 H 0.148838 6 H 0.148838 7 H 0.141228 8 H 0.141228 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028508 2 C -0.028508 3 C 0.028508 4 C 0.028508 APT charges: 1 1 C -0.427438 2 C -0.427438 3 C -0.085381 4 C -0.085381 5 H 0.195532 6 H 0.195532 7 H 0.149130 8 H 0.149130 9 H 0.168148 10 H 0.168148 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063758 2 C -0.063758 3 C 0.063749 4 C 0.063749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061058741839D+01 E-N=-1.143416224837D+02 KE=-1.311230621902D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034308 -1.013618 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577712 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471847 -0.460859 9 O -0.434988 -0.423351 10 O -0.413328 -0.383748 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063594 -0.213471 14 V 0.159983 -0.164498 15 V 0.195744 -0.190143 16 V 0.210839 -0.215670 17 V 0.214464 -0.145244 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233338 -0.205551 21 V 0.235897 -0.192303 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230621902D+01 Exact polarizability: 50.206 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.170 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3169 -1.0454 -0.1278 0.4400 0.5737 3.5189 Low frequencies --- 77.9425 281.9696 431.3552 Diagonal vibrational polarizability: 1.8277302 2.9957587 5.6198884 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9425 281.9696 431.3552 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 3 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 6 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 9 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6958 675.2112 915.4098 Red. masses -- 1.7109 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8405 0.5699 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 2 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 4 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 5 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 6 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3402 972.9745 1038.6927 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9880 4.7896 38.7355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 3 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 8 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 9 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1669 1046.8637 1136.8843 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0935 134.8213 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 4 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 5 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 6 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 7 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 10 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3622 1285.9737 1328.6439 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2112 10.9206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 2 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 3 6 0.04 -0.01 0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 4 6 0.04 0.01 0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.00 -0.05 -0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 6 1 0.00 0.05 -0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 7 1 -0.60 -0.28 -0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 8 1 -0.60 0.28 -0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 9 1 0.19 -0.12 -0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 10 1 0.19 0.12 -0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5255 1778.4024 1789.4474 Red. masses -- 1.2726 8.4041 9.0936 Frc consts -- 1.3676 15.6604 17.1562 IR Inten -- 24.4810 2.3340 0.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5645 2723.6023 2746.5540 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3556 0.0500 73.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 5 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 6 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 7 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 8 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6207 2784.5596 2790.5953 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3556 140.9317 74.7368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 2 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 6 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 7 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 8 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88639 322.58478 390.87102 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03251 0.26850 0.22159 Rotational constants (GHZ): 21.51411 5.59463 4.61723 Zero-point vibrational energy 206184.5 (Joules/Mol) 49.27928 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.69 620.62 865.70 971.48 (Kelvin) 1317.07 1345.74 1399.89 1494.45 1503.76 1506.20 1635.72 1811.94 1850.23 1911.62 1943.10 2558.72 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249650D-23 -23.602668 -54.347151 Total V=0 0.330562D+13 12.519252 28.826644 Vib (Bot) 0.434200D-35 -35.362310 -81.424729 Vib (Bot) 1 0.264308D+01 0.422110 0.971945 Vib (Bot) 2 0.681142D+00 -0.166762 -0.383984 Vib (Bot) 3 0.403506D+00 -0.394150 -0.907564 Vib (Bot) 4 0.247732D+00 -0.606018 -1.395408 Vib (V=0) 0.574923D+01 0.759609 1.749065 Vib (V=0) 1 0.318996D+01 0.503785 1.160008 Vib (V=0) 2 0.134496D+01 0.128709 0.296363 Vib (V=0) 3 0.114251D+01 0.057859 0.133226 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368155D+05 4.566031 10.513675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001222 0.000002626 -0.000000387 2 6 -0.000002805 -0.000000239 0.000000368 3 6 0.000007634 0.000008183 0.000002581 4 6 -0.000003243 -0.000010779 -0.000002567 5 1 0.000000077 0.000000007 0.000000293 6 1 0.000000033 -0.000000070 -0.000000294 7 1 0.000000155 0.000000508 -0.000000360 8 1 -0.000000362 -0.000000388 0.000000363 9 1 -0.000000342 -0.000000283 -0.000000272 10 1 0.000000074 0.000000436 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010779 RMS 0.000003073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010462 RMS 0.000001970 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42690 0.77717 0.78880 Angle between quadratic step and forces= 71.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.77935 0.00001 0.00000 0.00003 0.00003 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A3 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A11 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D2 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D3 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D4 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D5 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D6 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D7 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D8 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 0.77801 0.00000 0.00000 -0.00003 -0.00003 0.77798 D10 -2.37705 0.00000 0.00000 -0.00005 -0.00005 -2.37710 D11 -2.37705 0.00000 0.00000 -0.00005 -0.00005 -2.37710 D12 0.75108 0.00000 0.00000 -0.00006 -0.00006 0.75101 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.832887D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.258 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4622 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2784 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.258 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4622 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1482 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4747 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1482 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4747 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3725 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.2753 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0994 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.2764 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -179.4524 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 179.2753 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0994 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.2764 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) -179.4524 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.5765 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -136.195 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -136.195 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) 43.0335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|CP2215|22-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.7858865605,-0.0005415525,0.1750681118|C,-1.25 40259923,2.6524314876,-0.1763851521|C,-2.5413437209,2.4651695018,0.116 5107403|C,-3.267147934,1.2077912297,-0.1188052101|H,-3.3363212574,-0.9 14456953,0.006441904|H,-0.7379240991,3.5861685848,-0.0077779326|H,-3.1 506745252,3.2639244209,0.5489892786|H,-4.2631985196,1.3358865497,-0.55 21710517|H,-1.81037069,-0.1636667841,0.6116658315|H,-0.6246236411,1.88 8973915,-0.6120958896||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522 |RMSD=2.124e-010|RMSF=3.073e-006|ZeroPoint=0.0785315|Thermal=0.0834483 |Dipole=-0.0486283,0.0280751,-0.0000269|DipoleDeriv=-0.3798868,-0.0171 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SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:44:16 2018.