Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4335175.cx1b/Gau-21449.inp -scrdir=/tmp/pbs.4335175.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21450. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 21-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/coin.chk ----------------------------------------------------------------- #P CAS(6,6,nroot=2)/STO-3G opt=conical nosymm guess=read pop=full ----------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 6/7=3/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------------------- optimisation of the conical intersection, planar. ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.12554 0. -0.07109 H 2.16038 0. 0.24623 C 0.66809 0. -1.51782 H 1.33834 0. -2.36433 C -1.12554 0. -0.07109 H -2.16038 0. 0.24623 C -0.66809 0. -1.51782 H -1.33834 0. -2.36433 C 0. 0. 0.74649 C 0. 0. 2.30855 H 0.93308 0. 2.84904 H -0.93308 0. 2.84904 NAtoms= 12 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 estimate D2E/DX2 ! ! R2 R(1,3) 1.5173 estimate D2E/DX2 ! ! R3 R(1,9) 1.3911 estimate D2E/DX2 ! ! R4 R(3,4) 1.0797 estimate D2E/DX2 ! ! R5 R(3,7) 1.3362 estimate D2E/DX2 ! ! R6 R(5,6) 1.0824 estimate D2E/DX2 ! ! R7 R(5,7) 1.5173 estimate D2E/DX2 ! ! R8 R(5,9) 1.3911 estimate D2E/DX2 ! ! R9 R(7,8) 1.0797 estimate D2E/DX2 ! ! R10 R(9,10) 1.5621 estimate D2E/DX2 ! ! R11 R(10,11) 1.0783 estimate D2E/DX2 ! ! R12 R(10,12) 1.0783 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.5942 estimate D2E/DX2 ! ! A2 A(2,1,9) 126.9582 estimate D2E/DX2 ! ! A3 A(3,1,9) 108.4476 estimate D2E/DX2 ! ! A4 A(1,3,4) 124.0819 estimate D2E/DX2 ! ! A5 A(1,3,7) 107.5466 estimate D2E/DX2 ! ! A6 A(4,3,7) 128.3715 estimate D2E/DX2 ! ! A7 A(6,5,7) 124.5942 estimate D2E/DX2 ! ! A8 A(6,5,9) 126.9582 estimate D2E/DX2 ! ! A9 A(7,5,9) 108.4476 estimate D2E/DX2 ! ! A10 A(3,7,5) 107.5466 estimate D2E/DX2 ! ! A11 A(3,7,8) 128.3715 estimate D2E/DX2 ! ! A12 A(5,7,8) 124.0819 estimate D2E/DX2 ! ! A13 A(1,9,5) 108.0114 estimate D2E/DX2 ! ! A14 A(1,9,10) 125.9943 estimate D2E/DX2 ! ! A15 A(5,9,10) 125.9943 estimate D2E/DX2 ! ! A16 A(9,10,11) 120.0816 estimate D2E/DX2 ! ! A17 A(9,10,12) 120.0816 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.8369 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(9,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,9,5) -179.9999 estimate D2E/DX2 ! ! D6 D(2,1,9,10) 0.0002 estimate D2E/DX2 ! ! D7 D(3,1,9,5) 0.0001 estimate D2E/DX2 ! ! D8 D(3,1,9,10) -179.9998 estimate D2E/DX2 ! ! D9 D(1,3,7,5) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,7,8) -179.9999 estimate D2E/DX2 ! ! D11 D(4,3,7,5) 179.9999 estimate D2E/DX2 ! ! D12 D(4,3,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(6,5,7,3) -180.0 estimate D2E/DX2 ! ! D14 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D15 D(9,5,7,3) 0.0 estimate D2E/DX2 ! ! D16 D(9,5,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(6,5,9,1) 179.9999 estimate D2E/DX2 ! ! D18 D(6,5,9,10) -0.0002 estimate D2E/DX2 ! ! D19 D(7,5,9,1) -0.0001 estimate D2E/DX2 ! ! D20 D(7,5,9,10) 179.9998 estimate D2E/DX2 ! ! D21 D(1,9,10,11) -0.0001 estimate D2E/DX2 ! ! D22 D(1,9,10,12) 180.0 estimate D2E/DX2 ! ! D23 D(5,9,10,11) -180.0 estimate D2E/DX2 ! ! D24 D(5,9,10,12) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125536 -0.000001 -0.071089 2 1 0 2.160375 -0.000002 0.246232 3 6 0 0.668089 0.000001 -1.517818 4 1 0 1.338344 0.000001 -2.364334 5 6 0 -1.125536 -0.000001 -0.071089 6 1 0 -2.160375 -0.000002 0.246232 7 6 0 -0.668089 0.000001 -1.517818 8 1 0 -1.338344 0.000001 -2.364334 9 6 0 0.000000 -0.000001 0.746489 10 6 0 0.000000 0.000001 2.308550 11 1 0 0.933077 0.000001 2.849035 12 1 0 -0.933077 0.000001 2.849035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082398 0.000000 3 C 1.517327 2.310582 0.000000 4 H 2.303098 2.736931 1.079737 0.000000 5 C 2.251072 3.301197 2.304369 3.365959 0.000000 6 H 3.301197 4.320750 3.333479 4.365328 1.082398 7 C 2.304369 3.333479 1.336178 2.177697 1.517327 8 H 3.365959 4.365328 2.177697 2.676688 2.303098 9 C 1.391138 2.217539 2.360811 3.386500 1.391138 10 C 2.632397 2.986700 3.884255 4.860762 2.632397 11 H 2.926459 2.877646 4.374886 5.229097 3.572816 12 H 3.572816 4.042775 4.651144 5.686701 2.926459 6 7 8 9 10 6 H 0.000000 7 C 2.310582 0.000000 8 H 2.736931 1.079737 0.000000 9 C 2.217539 2.360811 3.386500 0.000000 10 C 2.986700 3.884255 4.860762 1.562061 0.000000 11 H 4.042775 4.651144 5.686701 2.300290 1.078312 12 H 2.877646 4.374886 5.229097 2.300290 1.078312 11 12 11 H 0.000000 12 H 1.866154 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group CS[SG(C2),X(C4H6)] Deg. of freedom 16 Full point group CS NOp 2 Rotational constants (GHZ): 9.0425624 3.2858966 2.4101086 Leave Link 202 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.0905355419 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.835D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 21 14:05:47 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/vs13/tfulv/coin.chk B after Tr= 0.000000 0.000000 0.061318 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Apr 21 14:05:48 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Sun Apr 21 14:05:49 2013, MaxMem= 65536000 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.840472 ITN= 1 MaxIt= 64 E= -227.8404721407 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8404721408 DE=-9.42D-11 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8404753563 ( 2) 0.8154312 ( 6) 0.4023863 ( 10)-0.1711617 ( 30) 0.1079552 ( 63)-0.1031336 ( 7)-0.1004500 ( 24) 0.0927404 ( 56)-0.0884243 ( 36)-0.0871808 ( 48)-0.0863041 ( 90)-0.0815619 ( 107) 0.0757300 ( 23) 0.0739075 ( 12)-0.0722789 ( 28) 0.0708809 ( 79)-0.0702485 ( 66) 0.0659239 ( 20) 0.0645031 ( 50)-0.0583145 ( 57)-0.0576748 ( 42) 0.0532483 ( 41)-0.0515977 ( 22)-0.0472214 ( 117)-0.0455325 ( 73) 0.0448052 ( 72)-0.0443193 ( 120)-0.0424066 ( 104)-0.0363830 ( 25) 0.0350605 ( 108)-0.0316527 ( 71)-0.0310152 ( 113) 0.0287494 ( 64)-0.0281035 ( 105) 0.0277528 ( 34)-0.0253547 ( 143)-0.0244810 ( 81) 0.0240730 ( 44) 0.0238540 ( 174) 0.0216384 ( 106) 0.0206447 ( 121)-0.0204007 ( 9)-0.0197305 ( 142) 0.0196777 ( 168) 0.0194645 ( 122)-0.0191374 ( 150) 0.0186777 ( 82)-0.0182790 ( 96) 0.0181447 ( 65) 0.0164016 ( 167)-0.0151612 ( ( 2) EIGENVALUE -227.8404721408 ( 1) 0.7104334 ( 4)-0.4374616 ( 15)-0.2515929 ( 11)-0.2050524 ( 21)-0.1858974 ( 3)-0.1775183 ( 33) 0.1389207 ( 13)-0.1307951 ( 26) 0.0899802 ( 52)-0.0886628 ( 40)-0.0885397 ( 47)-0.0761943 ( 76)-0.0761323 ( 60)-0.0695055 ( 92) 0.0667595 ( 5) 0.0564004 ( 110) 0.0561822 ( 70) 0.0560907 ( 45)-0.0537735 ( 14)-0.0522805 ( 18)-0.0519186 ( 43)-0.0487336 ( 58) 0.0478731 ( 99) 0.0472998 ( 84) 0.0379916 ( 136)-0.0375876 ( 123)-0.0361500 ( 86) 0.0349966 ( 125)-0.0341530 ( 69)-0.0340858 ( 154)-0.0331941 ( 37)-0.0327051 ( 17) 0.0325312 ( 67) 0.0324187 ( 93) 0.0319678 ( 8) 0.0316076 ( 88) 0.0313543 ( 83) 0.0306952 ( 39) 0.0305223 ( 85)-0.0270692 ( 98) 0.0258221 ( 101)-0.0249916 ( 103)-0.0244580 ( 59)-0.0237651 ( 126)-0.0235265 ( 19)-0.0228337 ( 159) 0.0226907 ( 51)-0.0200932 ( 31)-0.0198536 ( 157) 0.0196260 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189314D+01 2 0.332768D-01 0.159916D+01 3 -0.410572D-13 -0.648856D-12 0.166225D+01 4 0.927950D-01 0.671362D+00 0.905096D-12 0.540205D+00 5 0.311665D-12 -0.410629D-12 0.221043D+00 -0.269109D-12 0.135044D+00 6 -0.467696D-01 0.220397D+00 0.512521D-12 0.183037D+00 -0.100761D-12 6 6 0.170197D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190939D+01 2 -0.332768D-01 0.170864D+01 3 0.272566D-12 0.537120D-12 0.998179D+00 4 -0.927950D-01 -0.671362D+00 -0.656956D-12 0.113928D+01 5 0.340226D-12 0.187491D-12 -0.221043D+00 0.175420D-12 0.115204D+00 6 0.467696D-01 -0.220397D+00 0.235457D-12 -0.183037D+00 -0.667983D-13 6 6 0.129306D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190127D+01 2 -0.596417D-09 0.165390D+01 3 0.115754D-12 -0.558679D-13 0.133021D+01 4 -0.185987D-09 -0.330006D-08 0.124070D-12 0.839743D+00 5 0.325945D-12 -0.111569D-12 -0.620097D-08 -0.468445D-13 0.125124D+00 6 -0.128913D-09 -0.510781D-09 0.373989D-12 0.207140D-08 -0.837794D-13 6 6 0.149751D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Sun Apr 21 14:05:52 2013, MaxMem= 65536000 cpu: 3.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Sun Apr 21 14:05:52 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Sun Apr 21 14:05:53 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0000032 Derivative Coupling -0.0450009436 -0.0000000583 0.0587099613 -0.0010104636 0.0000000253 -0.0004864100 -0.0104419416 -0.0000000265 -0.0078073659 0.0002680836 0.0000000036 -0.0012540534 -0.0450009436 0.0000000583 -0.0587099613 -0.0010104636 -0.0000000253 0.0004864100 -0.0104419416 0.0000000265 0.0078073659 0.0002680836 -0.0000000036 0.0012540534 0.1152466791 0.0000000000 0.0000000000 -0.0027300738 0.0000000000 0.0000000000 -0.0000730374 0.0000000018 -0.0003362404 -0.0000730374 -0.0000000018 0.0003362404 Unscaled Gradient Difference -0.0512158646 -0.0000000626 0.1122584659 0.0025764814 -0.0000000019 0.0003668454 -0.1283948996 0.0000000754 -0.0824327773 -0.0000712190 0.0000000001 0.0003288547 0.0512158646 -0.0000000626 0.1122584659 -0.0025764814 -0.0000000019 0.0003668454 0.1283948996 0.0000000754 -0.0824327773 0.0000712190 0.0000000001 0.0003288547 0.0000000000 -0.0000001284 -0.1746381612 0.0000000000 0.0000001621 0.1161213512 -0.0023031486 -0.0000000279 -0.0012629837 0.0023031486 -0.0000000279 -0.0012629837 Gradient of iOther State -0.0121559667 -0.0000001181 0.0266607053 0.0006108122 -0.0000000394 0.0000860154 -0.0304906823 0.0000001424 -0.0195776424 -0.0000149109 -0.0000000291 0.0000775272 0.0121559667 -0.0000001181 0.0266607053 -0.0006108122 -0.0000000394 0.0000860154 0.0304906823 0.0000001424 -0.0195776424 0.0000149109 -0.0000000291 0.0000775272 0.0000000000 -0.0000000297 -0.0414619928 0.0000000000 0.0000000747 0.0275665804 -0.0005466824 0.0000000216 -0.0002988993 0.0005466824 0.0000000216 -0.0002988993 Gradient of iVec State. -0.0633718312 -0.0000001807 0.1389191712 0.0031872936 -0.0000000412 0.0004528608 -0.1588855819 0.0000002178 -0.1020104197 -0.0000861300 -0.0000000289 0.0004063819 0.0633718312 -0.0000001807 0.1389191712 -0.0031872936 -0.0000000412 0.0004528608 0.1588855819 0.0000002178 -0.1020104197 0.0000861300 -0.0000000290 0.0004063819 0.0000000000 -0.0000001581 -0.2161001540 0.0000000000 0.0000002368 0.1436879315 -0.0028498311 -0.0000000063 -0.0015618830 0.0028498311 -0.0000000063 -0.0015618830 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 90.00 degrees. The length**2 of DerCp is:0.0246 and GrDif is:0.1210 But the length of DerCp is:0.1568 and GrDif is:0.3479 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1568) and UGrDif(L=0.3479) is 90.00 degs Angle of Force (L=0.4305) and UGrDif(L=0.3479) is 0.00 degs Angle of Force (L=0.4305) and DerCp (L=0.1568) is 90.00 degs Projected Gradient of iVec State. 0.0000053677 -0.0000001032 0.0000046535 -0.0000009797 -0.0000000389 -0.0000010930 -0.0000029942 0.0000001245 -0.0000037744 0.0000020002 -0.0000000291 -0.0000005602 -0.0000053677 -0.0000001032 0.0000046535 0.0000009797 -0.0000000389 -0.0000010930 0.0000029942 0.0000001245 -0.0000037744 -0.0000020002 -0.0000000291 -0.0000005602 0.0000000000 0.0000000008 0.0000062727 0.0000000000 0.0000000362 -0.0000067231 0.0000002059 0.0000000282 0.0000009993 -0.0000002059 0.0000000282 0.0000009993 Projected Ivec Gradient: RMS= 0.00000 MAX= 0.00001 SCoeff= 1.8486113935773440E-005 Scaled Projected Gradient of iVec State. 0.0000044209 -0.0000001032 0.0000067287 -0.0000009321 -0.0000000389 -0.0000010862 -0.0000053678 0.0000001245 -0.0000052983 0.0000019989 -0.0000000291 -0.0000005541 -0.0000044209 -0.0000001032 0.0000067287 0.0000009321 -0.0000000389 -0.0000010862 0.0000053678 0.0000001245 -0.0000052983 -0.0000019989 -0.0000000291 -0.0000005541 0.0000000000 0.0000000008 0.0000030443 0.0000000000 0.0000000362 -0.0000045765 0.0000001634 0.0000000282 0.0000009760 -0.0000001634 0.0000000282 0.0000009760 Leave Link 1003 at Sun Apr 21 14:05:55 2013, MaxMem= 65536000 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.00114 0.00617 -0.00645 -0.01813 0.70158 2 2S 0.00000 -0.00716 -0.00437 -0.00474 0.02482 3 2PX 0.00012 0.00374 0.00071 0.00118 -0.00132 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00009 -0.00276 0.00284 0.00277 0.00025 6 2 H 1S -0.00009 0.00005 0.00016 0.00006 -0.00462 7 3 C 1S 0.00350 -0.00270 0.70136 0.70155 0.00705 8 2S 0.00008 0.00008 0.03112 0.01988 -0.00390 9 2PX 0.00003 0.00014 -0.00485 0.00180 -0.00093 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.00003 -0.00006 0.00032 0.00068 -0.00273 12 4 H 1S -0.00003 -0.00008 -0.00483 -0.00457 0.00005 13 5 C 1S -0.00114 0.00617 0.00645 -0.01813 -0.70158 14 2S 0.00000 -0.00716 0.00437 -0.00474 -0.02482 15 2PX -0.00012 -0.00374 0.00071 -0.00118 -0.00132 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.00009 -0.00276 -0.00284 0.00277 -0.00025 18 6 H 1S -0.00009 0.00005 -0.00016 0.00006 0.00462 19 7 C 1S 0.00350 -0.00270 -0.70136 0.70155 -0.00705 20 2S 0.00008 0.00008 -0.03112 0.01988 0.00390 21 2PX -0.00003 -0.00014 -0.00485 -0.00180 -0.00093 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00003 -0.00006 -0.00032 0.00068 0.00273 24 8 H 1S -0.00003 -0.00008 0.00483 -0.00457 -0.00005 25 9 C 1S 0.01048 0.99209 0.00000 0.00406 0.00000 26 2S -0.00476 0.03600 0.00000 0.00081 0.00000 27 2PX 0.00000 0.00000 0.00010 0.00000 -0.00538 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00400 -0.00261 0.00000 -0.00010 0.00000 30 10 C 1S 0.99244 -0.00948 0.00000 -0.00501 0.00000 31 2S 0.03365 -0.00533 0.00000 -0.00027 0.00000 32 2PX 0.00000 0.00000 -0.00004 0.00000 0.00004 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00054 0.00385 0.00000 0.00008 0.00000 35 11 H 1S -0.00688 0.00006 0.00000 0.00002 -0.00004 36 12 H 1S -0.00688 0.00006 0.00000 0.00002 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.70144 -0.10873 -0.03207 -0.15030 0.06315 2 2S 0.02491 0.27362 0.08759 0.43542 -0.17736 3 2PX -0.00099 -0.08123 -0.03646 0.01343 0.04044 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00059 -0.00644 0.11444 -0.01431 -0.04255 6 2 H 1S -0.00481 0.04760 0.02852 0.15453 -0.05131 7 3 C 1S 0.01892 -0.10924 0.12179 -0.07714 -0.06670 8 2S -0.00338 0.27231 -0.32984 0.22636 0.19153 9 2PX -0.00083 -0.06305 0.09387 0.09445 -0.06507 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.00285 0.05463 0.02515 0.06185 -0.08548 12 4 H 1S -0.00015 0.04765 -0.09131 0.08206 0.08374 13 5 C 1S 0.70144 -0.10873 -0.03207 0.15030 0.06315 14 2S 0.02491 0.27362 0.08759 -0.43542 -0.17736 15 2PX 0.00099 0.08123 0.03646 0.01343 -0.04044 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.00059 -0.00644 0.11444 0.01431 -0.04255 18 6 H 1S -0.00481 0.04760 0.02852 -0.15453 -0.05131 19 7 C 1S 0.01892 -0.10924 0.12179 0.07714 -0.06670 20 2S -0.00338 0.27231 -0.32984 -0.22636 0.19153 21 2PX 0.00083 0.06305 -0.09387 0.09445 0.06507 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00285 0.05463 0.02515 -0.06185 -0.08548 24 8 H 1S -0.00015 0.04765 -0.09131 -0.08206 0.08374 25 9 C 1S -0.00749 -0.12517 -0.13409 0.00000 0.03690 26 2S -0.01054 0.31564 0.37512 0.00000 -0.09956 27 2PX 0.00000 0.00000 0.00000 0.19509 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00358 -0.08460 0.03488 0.00000 0.20038 30 10 C 1S 0.00157 -0.03271 -0.11629 0.00000 -0.18071 31 2S 0.00043 0.09066 0.33221 0.00000 0.53506 32 2PX 0.00000 0.00000 0.00000 0.02604 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00013 -0.03404 -0.05009 0.00000 0.06508 35 11 H 1S -0.00012 0.01714 0.09203 0.01340 0.20772 36 12 H 1S -0.00012 0.01714 0.09203 -0.01340 0.20772 11 12 13 14 15 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.05285 -0.07588 0.02186 0.02323 0.03233 2 2S -0.15896 0.25121 -0.06654 -0.08272 -0.11573 3 2PX -0.01740 0.28379 0.05922 -0.10616 0.40179 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.18912 -0.04063 0.16591 0.05068 -0.01398 6 2 H 1S -0.11800 0.28954 0.04039 -0.11224 0.32500 7 3 C 1S -0.11018 0.00803 -0.01128 -0.01735 0.01956 8 2S 0.34494 -0.00976 0.04257 0.05676 -0.07504 9 2PX 0.16471 0.18400 0.09100 0.02718 0.00649 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.07867 0.01515 -0.29362 -0.07620 -0.10004 12 4 H 1S 0.25782 0.06212 0.22853 0.09742 0.04226 13 5 C 1S -0.05285 -0.07588 0.02186 -0.02323 -0.03233 14 2S 0.15896 0.25121 -0.06654 0.08272 0.11573 15 2PX -0.01740 -0.28379 -0.05922 -0.10616 0.40179 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.18912 -0.04063 0.16591 -0.05068 0.01398 18 6 H 1S 0.11800 0.28954 0.04039 0.11224 -0.32500 19 7 C 1S 0.11018 0.00803 -0.01128 0.01735 -0.01956 20 2S -0.34494 -0.00976 0.04257 -0.05676 0.07504 21 2PX 0.16471 -0.18400 -0.09100 0.02718 0.00649 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.07867 0.01515 -0.29362 0.07620 0.10004 24 8 H 1S -0.25782 0.06212 0.22853 -0.09742 -0.04226 25 9 C 1S 0.00000 0.08820 -0.08860 0.00000 0.00000 26 2S 0.00000 -0.27246 0.30179 0.00000 0.00000 27 2PX -0.21926 0.00000 0.00000 0.13570 -0.37339 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.05257 0.16164 0.00000 0.00000 30 10 C 1S 0.00000 -0.01567 0.03427 0.00000 0.00000 31 2S 0.00000 0.04593 -0.10674 0.00000 0.00000 32 2PX -0.08030 0.00000 0.00000 0.50267 0.14946 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.09395 -0.27043 0.00000 0.00000 35 11 H 1S -0.04926 0.05887 -0.15451 0.38255 0.14188 36 12 H 1S 0.04926 0.05887 -0.15451 -0.38255 -0.14188 16 17 18 19 20 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0.00000 0.00000 0.00000 -0.00491 17 2PZ 0.00004 0.00006 -0.00434 -0.00755 0.00000 18 6 H 1S -0.00004 0.00000 0.00054 0.00067 0.00000 19 7 C 1S 0.00000 0.00000 -0.00300 -0.00847 0.00000 20 2S 0.00054 -0.00300 0.03583 0.11759 0.00000 21 2PX 0.00067 -0.00847 0.11759 0.15136 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.06872 23 2PZ 0.00012 0.00000 0.00000 0.00000 0.00000 24 8 H 1S -0.00003 0.00014 -0.00713 -0.01183 0.00000 25 9 C 1S 0.00012 0.00000 0.00006 0.00001 0.00000 26 2S -0.00755 0.00006 -0.00547 -0.00083 0.00000 27 2PX -0.01414 0.00001 -0.00063 -0.00045 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.00133 29 2PZ -0.00049 0.00012 -0.00949 -0.00039 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00059 0.00000 0.00006 -0.00001 0.00000 32 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 -0.00007 34 2PZ -0.00066 0.00000 0.00015 -0.00002 0.00000 35 11 H 1S 0.00031 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 2PZ 0.61123 12 4 H 1S 0.15634 0.58528 13 5 C 1S 0.00008 0.00000 2.07094 14 2S -0.00625 0.00062 -0.05553 0.85882 15 2PX -0.00418 0.00034 0.00000 0.00000 0.60537 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ -0.00022 0.00073 0.00000 0.00000 0.00000 18 6 H 1S 0.00012 -0.00003 -0.00724 0.14348 0.23150 19 7 C 1S 0.00000 0.00014 0.00000 -0.00156 -0.00033 20 2S 0.00000 -0.00713 -0.00158 0.03488 0.00681 21 2PX 0.00000 -0.01183 -0.00052 0.01180 -0.00510 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00632 -0.00306 -0.00421 0.09112 0.01309 24 8 H 1S -0.00306 -0.00192 0.00009 -0.00716 -0.00008 25 9 C 1S 0.00013 0.00000 0.00000 -0.00244 -0.00428 26 2S -0.00944 0.00039 -0.00247 0.03479 0.06708 27 2PX -0.00269 0.00023 -0.00489 0.08014 0.04314 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00967 0.00046 -0.00223 0.03292 0.04688 30 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00001 31 2S 0.00016 0.00000 0.00002 -0.00203 -0.00063 32 2PX 0.00000 0.00000 0.00001 -0.00106 -0.00004 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00033 0.00000 0.00004 -0.00360 -0.00195 35 11 H 1S 0.00000 0.00000 0.00000 0.00025 0.00019 36 12 H 1S -0.00001 0.00000 0.00000 -0.00055 -0.00003 16 17 18 19 20 16 2PY 0.93789 17 2PZ 0.00000 0.59373 18 6 H 1S 0.00000 0.02226 0.59190 19 7 C 1S 0.00000 -0.00425 0.00009 2.07098 20 2S 0.00000 0.09293 -0.00682 -0.05380 0.82549 21 2PX 0.00000 0.02779 -0.00512 0.00000 0.00000 22 2PY 0.08317 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.12040 -0.00709 0.00000 0.00000 24 8 H 1S 0.00000 -0.01163 -0.00090 -0.00731 0.14658 25 9 C 1S 0.00000 -0.00261 0.00012 0.00000 0.00006 26 2S 0.00000 0.04319 -0.00755 0.00006 -0.00547 27 2PX 0.00000 0.07259 -0.01414 0.00001 -0.00063 28 2PY 0.04188 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 -0.00392 -0.00049 0.00012 -0.00949 30 10 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00423 -0.00059 0.00000 0.00006 32 2PX 0.00000 -0.00085 -0.00014 0.00000 0.00000 33 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00494 -0.00066 0.00000 0.00015 35 11 H 1S 0.00000 0.00034 0.00001 0.00000 0.00000 36 12 H 1S 0.00000 -0.00084 0.00031 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60930 22 2PY 0.00000 0.84950 23 2PZ 0.00000 0.00000 0.61123 24 8 H 1S 0.09646 0.00000 0.15634 0.58528 25 9 C 1S 0.00001 0.00000 0.00013 0.00000 2.07032 26 2S -0.00083 0.00000 -0.00944 0.00039 -0.05407 27 2PX -0.00045 0.00000 -0.00269 0.00023 0.00000 28 2PY 0.00000 -0.00133 0.00000 0.00000 0.00000 29 2PZ -0.00039 0.00000 -0.00967 0.00046 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00001 0.00000 0.00016 0.00000 -0.00141 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 34 2PZ -0.00002 0.00000 0.00033 0.00000 -0.00420 35 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00009 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 26 27 28 29 30 26 2S 0.83752 27 2PX 0.00000 0.61434 28 2PY 0.00000 0.00000 0.78823 29 2PZ 0.00000 0.00000 0.00000 0.59980 30 10 C 1S -0.00139 0.00000 0.00000 -0.00423 2.06949 31 2S 0.03428 0.00000 0.00000 0.09815 -0.05626 32 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.07865 0.00000 0.00000 34 2PZ 0.10092 0.00000 0.00000 0.14604 0.00000 35 11 H 1S -0.00699 -0.00170 0.00000 -0.01068 -0.00729 36 12 H 1S -0.00699 -0.00170 0.00000 -0.01068 -0.00729 31 32 33 34 35 31 2S 0.87142 32 2PX 0.00000 0.60264 33 2PY 0.00000 0.00000 0.88971 34 2PZ 0.00000 0.00000 0.00000 0.58127 35 11 H 1S 0.14192 0.19271 0.00000 0.06233 0.59058 36 12 H 1S 0.14192 0.19271 0.00000 0.06233 -0.02322 36 36 12 H 1S 0.59058 Gross orbital populations: 1 1 1 C 1S 1.99297 2 2S 1.17032 3 2PX 0.96016 4 2PY 1.04671 5 2PZ 0.92621 6 2 H 1S 0.94195 7 3 C 1S 1.99292 8 2S 1.15273 9 2PX 0.96630 10 2PY 0.99509 11 2PZ 0.95249 12 4 H 1S 0.93658 13 5 C 1S 1.99297 14 2S 1.17032 15 2PX 0.96016 16 2PY 1.04671 17 2PZ 0.92621 18 6 H 1S 0.94195 19 7 C 1S 1.99292 20 2S 1.15273 21 2PX 0.96630 22 2PY 0.99509 23 2PZ 0.95249 24 8 H 1S 0.93658 25 9 C 1S 1.99277 26 2S 1.14275 27 2PX 0.95765 28 2PY 0.94799 29 2PZ 0.92678 30 10 C 1S 1.99315 31 2S 1.21550 32 2PX 0.98401 33 2PY 0.96841 34 2PZ 0.92738 35 11 H 1S 0.93740 36 12 H 1S 0.93740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955687 0.389996 0.464468 -0.018772 -0.067080 0.001799 2 H 0.389996 0.591898 -0.018953 -0.000898 0.001799 -0.000038 3 C 0.464468 -0.018953 4.858907 0.392061 -0.051428 0.001318 4 H -0.018772 -0.000898 0.392061 0.585281 0.001683 -0.000028 5 C -0.067080 0.001799 -0.051428 0.001683 4.955687 0.389996 6 H 0.001799 -0.000038 0.001318 -0.000028 0.389996 0.591898 7 C -0.051428 0.001318 0.474475 -0.021894 0.464468 -0.018953 8 H 0.001683 -0.000028 -0.021894 -0.001924 -0.018772 -0.000898 9 C 0.439775 -0.022065 -0.040025 0.001079 0.439775 -0.022065 10 C -0.019111 -0.001391 0.000605 -0.000007 -0.019111 -0.001391 11 H -0.001419 0.000308 -0.000002 0.000000 0.000772 0.000007 12 H 0.000772 0.000007 -0.000015 0.000000 -0.001419 0.000308 7 8 9 10 11 12 1 C -0.051428 0.001683 0.439775 -0.019111 -0.001419 0.000772 2 H 0.001318 -0.000028 -0.022065 -0.001391 0.000308 0.000007 3 C 0.474475 -0.021894 -0.040025 0.000605 -0.000002 -0.000015 4 H -0.021894 -0.001924 0.001079 -0.000007 0.000000 0.000000 5 C 0.464468 -0.018772 0.439775 -0.019111 0.000772 -0.001419 6 H -0.018953 -0.000898 -0.022065 -0.001391 0.000007 0.000308 7 C 4.858907 0.392061 -0.040025 0.000605 -0.000015 -0.000002 8 H 0.392061 0.585281 0.001079 -0.000007 0.000000 0.000000 9 C -0.040025 0.001079 4.802068 0.446901 -0.019285 -0.019285 10 C 0.000605 -0.000007 0.446901 4.902015 0.389665 0.389665 11 H -0.000015 0.000000 -0.019285 0.389665 0.590583 -0.023217 12 H -0.000002 0.000000 -0.019285 0.389665 -0.023217 0.590583 Mulliken atomic charges: 1 1 C -0.096369 2 H 0.058046 3 C -0.059517 4 H 0.063419 5 C -0.096369 6 H 0.058046 7 C -0.059517 8 H 0.063419 9 C 0.032073 10 C -0.088440 11 H 0.062604 12 H 0.062604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038322 2 H 0.000000 3 C 0.003902 4 H 0.000000 5 C -0.038322 6 H 0.000000 7 C 0.003902 8 H 0.000000 9 C 0.032073 10 C 0.036768 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 521.1057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4822 Tot= 0.4822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2132 YY= -34.9402 ZZ= -29.6173 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0437 YY= -2.6833 ZZ= 2.6396 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3729 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8225 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5233 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.5128 YYYY= -28.1318 ZZZZ= -421.5433 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.9409 XXZZ= -97.7644 YYZZ= -84.1875 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.960905355419D+02 E-N=-9.234849350028D+02 KE= 2.262019703031D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.649248 2 O 0.000000 15.638619 3 O 0.000000 15.629642 4 O 0.000000 15.649185 5 O 0.000000 15.640343 6 O 0.000000 15.644553 7 O 0.000000 1.372153 8 O 0.000000 1.478865 9 O 0.000000 1.427913 10 O 0.000000 1.376221 11 O 0.000000 1.229951 12 O 0.000000 1.129152 13 O 0.000000 1.085100 14 O 0.000000 0.980446 15 O 0.000000 1.277487 16 O 0.000000 1.250465 17 O 0.000000 1.348884 18 O 0.000000 1.288315 19 O 0.000000 1.095091 20 O 0.000000 1.314562 21 O 0.000000 1.454481 22 V 0.000000 1.553510 23 V 0.000000 1.974096 24 V 0.000000 2.045767 25 V 0.000000 2.840410 26 V 0.000000 2.304147 27 V 0.000000 2.740807 28 V 0.000000 2.460545 29 V 0.000000 2.614833 30 V 0.000000 2.368767 31 V 0.000000 2.738747 32 V 0.000000 2.914802 33 V 0.000000 2.610777 34 V 0.000000 3.036992 35 V 0.000000 3.459072 36 V 0.000000 3.471287 Total kinetic energy from orbitals= 2.259213494926D+02 Leave Link 601 at Sun Apr 21 14:05:55 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004421 0.000000103 -0.000006729 2 1 0.000000932 0.000000039 0.000001086 3 6 0.000005368 -0.000000125 0.000005298 4 1 -0.000001999 0.000000029 0.000000554 5 6 0.000004421 0.000000103 -0.000006729 6 1 -0.000000932 0.000000039 0.000001086 7 6 -0.000005368 -0.000000125 0.000005298 8 1 0.000001999 0.000000029 0.000000554 9 6 0.000000000 -0.000000001 -0.000003044 10 6 0.000000000 -0.000000036 0.000004577 11 1 -0.000000163 -0.000000028 -0.000000976 12 1 0.000000163 -0.000000028 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006729 RMS 0.000002830 Leave Link 716 at Sun Apr 21 14:05:56 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006223 RMS 0.000001420 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01072 0.01277 0.01397 Eigenvalues --- 0.01570 0.01635 0.02072 0.02197 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.23242 0.25000 0.26651 0.29010 Eigenvalues --- 0.30476 0.35706 0.35706 0.36026 0.36026 Eigenvalues --- 0.36199 0.36199 0.43875 0.45639 0.55840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 35.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000598 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 2.04543 0.00000 0.00000 0.00000 0.00000 2.04544 R2 2.86733 -0.00001 0.00000 -0.00002 -0.00002 2.86731 R3 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R4 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R5 2.52501 0.00000 0.00000 0.00000 0.00000 2.52501 R6 2.04543 0.00000 0.00000 0.00000 0.00000 2.04544 R7 2.86733 -0.00001 0.00000 -0.00002 -0.00002 2.86731 R8 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R9 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R10 2.95187 0.00000 0.00000 0.00001 0.00001 2.95188 R11 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 R12 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 A1 2.17458 0.00000 0.00000 0.00000 0.00000 2.17458 A2 2.21584 0.00000 0.00000 -0.00001 -0.00001 2.21583 A3 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A4 2.16564 0.00000 0.00000 0.00001 0.00001 2.16564 A5 1.87704 0.00000 0.00000 0.00000 0.00000 1.87704 A6 2.24051 0.00000 0.00000 -0.00001 -0.00001 2.24050 A7 2.17458 0.00000 0.00000 0.00000 0.00000 2.17458 A8 2.21584 0.00000 0.00000 -0.00001 -0.00001 2.21583 A9 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A10 1.87704 0.00000 0.00000 0.00000 0.00000 1.87704 A11 2.24051 0.00000 0.00000 -0.00001 -0.00001 2.24050 A12 2.16564 0.00000 0.00000 0.00001 0.00001 2.16564 A13 1.88516 0.00000 0.00000 0.00000 0.00000 1.88515 A14 2.19901 0.00000 0.00000 0.00000 0.00000 2.19902 A15 2.19901 0.00000 0.00000 0.00000 0.00000 2.19902 A16 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A17 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A18 2.09155 0.00000 0.00000 0.00001 0.00001 2.09155 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.911885D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3911 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0797 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3362 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5173 -DE/DX = 0.0 ! ! R8 R(5,9) 1.3911 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0797 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5621 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.5942 -DE/DX = 0.0 ! ! A2 A(2,1,9) 126.9582 -DE/DX = 0.0 ! ! A3 A(3,1,9) 108.4476 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0819 -DE/DX = 0.0 ! ! A5 A(1,3,7) 107.5466 -DE/DX = 0.0 ! ! A6 A(4,3,7) 128.3715 -DE/DX = 0.0 ! ! A7 A(6,5,7) 124.5942 -DE/DX = 0.0 ! ! A8 A(6,5,9) 126.9582 -DE/DX = 0.0 ! ! A9 A(7,5,9) 108.4476 -DE/DX = 0.0 ! ! A10 A(3,7,5) 107.5466 -DE/DX = 0.0 ! ! A11 A(3,7,8) 128.3715 -DE/DX = 0.0 ! ! A12 A(5,7,8) 124.0819 -DE/DX = 0.0 ! ! A13 A(1,9,5) 108.0114 -DE/DX = 0.0 ! ! A14 A(1,9,10) 125.9943 -DE/DX = 0.0 ! ! A15 A(5,9,10) 125.9943 -DE/DX = 0.0 ! ! A16 A(9,10,11) 120.0816 -DE/DX = 0.0 ! ! A17 A(9,10,12) 120.0816 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.8369 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(9,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,9,5) 180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 0.0002 -DE/DX = 0.0 ! ! D7 D(3,1,9,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 180.0002 -DE/DX = 0.0 ! ! D9 D(1,3,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,7,8) 180.0001 -DE/DX = 0.0 ! ! D11 D(4,3,7,5) -180.0001 -DE/DX = 0.0 ! ! D12 D(4,3,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(6,5,7,3) -180.0 -DE/DX = 0.0 ! ! D14 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D15 D(9,5,7,3) 0.0 -DE/DX = 0.0 ! ! D16 D(9,5,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(6,5,9,1) -180.0001 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) -0.0002 -DE/DX = 0.0 ! ! D19 D(7,5,9,1) -0.0001 -DE/DX = 0.0 ! ! D20 D(7,5,9,10) -180.0002 -DE/DX = 0.0 ! ! D21 D(1,9,10,11) -0.0001 -DE/DX = 0.0 ! ! D22 D(1,9,10,12) -180.0 -DE/DX = 0.0 ! ! D23 D(5,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(5,9,10,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Sun Apr 21 14:05:56 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125536 -0.000001 -0.071089 2 1 0 2.160375 -0.000002 0.246232 3 6 0 0.668089 0.000001 -1.517818 4 1 0 1.338344 0.000001 -2.364334 5 6 0 -1.125536 -0.000001 -0.071089 6 1 0 -2.160375 -0.000002 0.246232 7 6 0 -0.668089 0.000001 -1.517818 8 1 0 -1.338344 0.000001 -2.364334 9 6 0 0.000000 -0.000001 0.746489 10 6 0 0.000000 0.000001 2.308550 11 1 0 0.933077 0.000001 2.849035 12 1 0 -0.933077 0.000001 2.849035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082398 0.000000 3 C 1.517327 2.310582 0.000000 4 H 2.303098 2.736931 1.079737 0.000000 5 C 2.251072 3.301197 2.304369 3.365959 0.000000 6 H 3.301197 4.320750 3.333479 4.365328 1.082398 7 C 2.304369 3.333479 1.336178 2.177697 1.517327 8 H 3.365959 4.365328 2.177697 2.676688 2.303098 9 C 1.391138 2.217539 2.360811 3.386500 1.391138 10 C 2.632397 2.986700 3.884255 4.860762 2.632397 11 H 2.926459 2.877646 4.374886 5.229097 3.572816 12 H 3.572816 4.042775 4.651144 5.686701 2.926459 6 7 8 9 10 6 H 0.000000 7 C 2.310582 0.000000 8 H 2.736931 1.079737 0.000000 9 C 2.217539 2.360811 3.386500 0.000000 10 C 2.986700 3.884255 4.860762 1.562061 0.000000 11 H 4.042775 4.651144 5.686701 2.300290 1.078312 12 H 2.877646 4.374886 5.229097 2.300290 1.078312 11 12 11 H 0.000000 12 H 1.866154 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group CS[SG(C2),X(C4H6)] Deg. of freedom 16 Full point group CS NOp 2 Rotational constants (GHZ): 9.0425624 3.2858966 2.4101086 Leave Link 202 at Sun Apr 21 14:05:56 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-10-6-9\FOpt\CASSCF\STO-3G\C6H6\VS13\21-Apr-2013\0\\#P CAS (6,6,nroot=2)/STO-3G opt=conical nosymm guess=read pop=full\\optimisat ion of the conical intersection, planar.\\0,1\C,1.125536,-0.000001,-0. 071089\H,2.160375,-0.000002,0.246232\C,0.668089,0.000001,-1.517818\H,1 .338344,0.000001,-2.364334\C,-1.125536,-0.000001,-0.071089\H,-2.160375 ,-0.000002,0.246232\C,-0.668089,0.000001,-1.517818\H,-1.338344,0.00000 1,-2.364334\C,0.,-0.000001,0.746489\C,0.,0.000001,2.30855\H,0.933077,0 .000001,2.849035\H,-0.933077,0.000001,2.849035\\Version=EM64L-GDVRevH. 01\HF=-227.8404721\RMSD=0.000e+00\RMSF=2.830e-06\PG=CS [SG(C2),X(C4H6) ]\\@ The archive entry for this job was punched. THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sun Apr 21 14:05:56 2013.