Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4331587.cx1b/Gau-17873.inp -scrdir=/tmp/pbs.4331587.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 17890. 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 19-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_hpfreq.chk ---------------------------------------------------------------------- #P CAS(6,6,nroot=2)/STO-3G freq=hpmodes guess=read nosymm pop=full IOP (5/17=41000200,10/10=700007) IOP(5/97=100,10/97=100) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1,71=2,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=41000200,28=2,38=6,97=100,98=1/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1,97=100/3; 6/7=3,18=1,28=1/1; 7/8=11,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Apr 19 17:41:42 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------- fulvene high precision frequencies ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18662 0. -0.1378 H 2.20999 0. 0.20719 C 0.74798 0. -1.42135 H 1.35352 0. -2.31651 C -1.18662 0. -0.1378 H -2.20999 0. 0.20719 C -0.74798 0. -1.42135 H -1.35352 0. -2.31651 C 0. 0. 0.77345 C 0. 0. 2.12588 H 0.92028 0. 2.69367 H -0.92028 0. 2.69367 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 Fri Apr 19 17:41:42 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Leave Link 103 at Fri Apr 19 17:41:42 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 1.186620 0.000000 -0.137801 2 1 0 2.209989 0.000000 0.207192 3 6 0 0.747975 0.000000 -1.421347 4 1 0 1.353516 0.000000 -2.316515 5 6 0 -1.186620 0.000000 -0.137801 6 1 0 -2.209989 0.000000 0.207192 7 6 0 -0.747975 0.000000 -1.421347 8 1 0 -1.353516 0.000000 -2.316515 9 6 0 0.000000 0.000000 0.773445 10 6 0 0.000000 0.000000 2.125875 11 1 0 0.920282 0.000000 2.693668 12 1 0 -0.920282 0.000000 2.693668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079956 0.000000 3 C 1.356429 2.188521 0.000000 4 H 2.185097 2.665078 1.080743 0.000000 5 C 2.373240 3.414084 2.321669 3.346503 0.000000 6 H 3.414084 4.419978 3.376639 4.366654 1.079956 7 C 2.321669 3.376639 1.495950 2.284204 1.356429 8 H 3.346503 4.366654 2.284204 2.707032 2.185097 9 C 1.496140 2.281380 2.318745 3.373405 1.496140 10 C 2.555836 2.926670 3.625224 4.644011 2.555836 11 H 2.843968 2.801055 4.118621 5.028879 3.529342 12 H 3.529342 3.997644 4.440319 5.502008 2.843968 6 7 8 9 10 6 H 0.000000 7 C 2.188521 0.000000 8 H 2.665078 1.080743 0.000000 9 C 2.281380 2.318745 3.373405 0.000000 10 C 2.926670 3.625224 4.644011 1.352430 0.000000 11 H 3.997644 4.440319 5.502008 2.129360 1.081345 12 H 2.801055 4.118621 5.028879 2.129360 1.081345 11 12 11 H 0.000000 12 H 1.840564 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.0905793 3.7200364 2.5483218 Leave Link 202 at Fri Apr 19 17:41:43 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 198.9934084001 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 Fri Apr 19 17:41:43 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 1.843D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:41:43 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:41:44 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/fulv_hpfreq.chk B after Tr= 0.000000 0.000000 0.000000 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 Fri Apr 19 17:41:44 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 Fri Apr 19 17:41:45 2013, MaxMem= 65536000 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Prepare State Averaged 2nd derivatives 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 Swap CI vectors ivec and ivec-1 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 -227.946134 ITN= 1 MaxIt= 64 E= -227.9461342230 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9461342216 DE= 1.36D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7584223496 ( 2) 0.7838798 ( 6) 0.4244803 ( 30) 0.1559958 ( 28) 0.1417012 ( 20) 0.1266352 ( 56)-0.1244642 ( 10)-0.1205587 ( 41)-0.0968435 ( 24) 0.0836572 ( 90)-0.0832901 ( 63)-0.0787580 ( 12)-0.0786254 ( 23) 0.0736446 ( 36)-0.0729873 ( 7)-0.0725988 ( 9)-0.0721900 ( 57)-0.0711404 ( 48)-0.0695348 ( 107) 0.0640929 ( 72)-0.0617787 ( 22)-0.0582640 ( 79)-0.0576688 ( 64)-0.0557131 ( 66) 0.0545586 ( 117)-0.0462138 ( 105) 0.0443835 ( 73) 0.0438765 ( 120)-0.0425305 ( 42) 0.0362573 ( 71)-0.0358064 ( 143)-0.0355023 ( 113) 0.0348374 ( 106) 0.0328895 ( 104)-0.0327608 ( 50)-0.0318068 ( 108)-0.0312100 ( 49)-0.0299433 ( 122)-0.0257157 ( 147) 0.0249358 ( 25) 0.0244413 ( 168) 0.0236189 ( 55)-0.0233247 ( 35)-0.0227993 ( 82)-0.0223801 ( 78)-0.0193651 ( 34)-0.0192094 ( 81) 0.0189665 ( 153) 0.0189652 ( 174) 0.0177686 ( 152) 0.0177365 ( ( 2) EIGENVALUE -227.9461342214 ( 1) 0.8444073 ( 4)-0.3071393 ( 11)-0.1601461 ( 21)-0.1478640 ( 15)-0.1355830 ( 33) 0.1314277 ( 52)-0.1239737 ( 18)-0.1076986 ( 13)-0.0966576 ( 3)-0.0911359 ( 14)-0.0891346 ( 47)-0.0873886 ( 40)-0.0833964 ( 60)-0.0664802 ( 5) 0.0471149 ( 45)-0.0466430 ( 58) 0.0447441 ( 92) 0.0441991 ( 38)-0.0437758 ( 8) 0.0429517 ( 43)-0.0421801 ( 62)-0.0408027 ( 69)-0.0401546 ( 101)-0.0392079 ( 29)-0.0390865 ( 26) 0.0368114 ( 123)-0.0364032 ( 37)-0.0346144 ( 110) 0.0333007 ( 136)-0.0306995 ( 70) 0.0306508 ( 76)-0.0305606 ( 125)-0.0264326 ( 99) 0.0263608 ( 154)-0.0241100 ( 67) 0.0230265 ( 98) 0.0220073 ( 84) 0.0200917 ( 162) 0.0194480 ( 86) 0.0178541 ( 68)-0.0174764 ( 95)-0.0172225 ( 83) 0.0169516 ( 59)-0.0167427 ( 158) 0.0167069 ( 31)-0.0161992 ( 103)-0.0160018 ( 137) 0.0158820 ( 17) 0.0153601 ( 159) 0.0151117 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191248D+01 2 0.150434D-01 0.175857D+01 3 0.798280D-13 0.134742D-12 0.184029D+01 4 0.135691D+00 0.665605D+00 -0.668242D-12 0.268094D+00 5 0.223528D-13 0.435206D-13 0.163939D+00 -0.492240D-13 0.104368D+00 6 -0.522834D-01 0.347882D+00 -0.388349D-12 0.119663D+00 -0.679964D-13 6 6 0.116197D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189595D+01 2 -0.150433D-01 0.162691D+01 3 -0.770013D-14 -0.431595D-13 0.103634D+01 4 -0.135691D+00 -0.665605D+00 -0.567593D-14 0.115487D+01 5 0.362816D-13 0.152067D-12 -0.163939D+00 -0.142941D-13 0.140745D+00 6 0.522834D-01 -0.347882D+00 -0.239466D-12 -0.119663D+00 -0.372959D-13 6 6 0.145182D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190422D+01 2 0.220632D-08 0.169274D+01 3 0.360639D-13 0.457913D-13 0.143831D+01 4 -0.710104D-08 0.526415D-08 -0.336959D-12 0.711484D+00 5 0.293172D-13 0.977940D-13 -0.110458D-07 -0.317590D-13 0.122556D+00 6 -0.211784D-08 0.145324D-07 -0.313908D-12 -0.737212D-08 -0.526462D-13 6 6 0.130690D+00 MCSCF converged. Leave Link 510 at Fri Apr 19 17:41:50 2013, MaxMem= 65536000 cpu: 4.5 (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 Fri Apr 19 17:41:51 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 Fri Apr 19 17:41:51 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) State Average second derivatives 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= 0.1877119 Derivative Coupling -0.0242052826 0.0000000000 0.0471472597 -0.0021990390 0.0000000000 -0.0005012147 -0.0140652359 0.0000000000 -0.0056029777 0.0008034014 0.0000000000 -0.0017359683 -0.0242052826 0.0000000000 -0.0471472597 -0.0021990390 0.0000000000 0.0005012147 -0.0140652359 0.0000000000 0.0056029777 0.0008034014 0.0000000000 0.0017359683 0.0850530154 0.0000000000 0.0000000000 -0.0056275321 0.0000000000 0.0000000000 -0.0000465855 0.0000000000 -0.0005460954 -0.0000465855 0.0000000000 0.0005460954 Unscaled Gradient Difference -0.0389431317 0.0000000000 0.1592353808 0.0024687108 0.0000000000 -0.0002814484 -0.1335476176 0.0000000000 -0.1241295694 -0.0006337282 0.0000000000 0.0006521791 0.0389431317 0.0000000000 0.1592353808 -0.0024687108 0.0000000000 -0.0002814484 0.1335476176 0.0000000000 -0.1241295694 0.0006337282 0.0000000000 0.0006521791 0.0000000000 0.0000000000 -0.2625570473 0.0000000000 0.0000000000 0.1947570008 -0.0032454518 0.0000000000 -0.0015765188 0.0032454518 0.0000000000 -0.0015765188 Gradient of iOther State 0.0387772777 0.0000000000 -0.1593613900 -0.0022456676 0.0000000000 0.0003673748 0.1336227527 0.0000000000 0.1242084975 0.0006233596 0.0000000000 -0.0006899081 -0.0387772777 0.0000000000 -0.1593613900 0.0022456676 0.0000000000 0.0003673748 -0.1336227527 0.0000000000 0.1242084975 -0.0006233596 0.0000000000 -0.0006899081 0.0000000000 0.0000000000 0.2626075952 0.0000000000 0.0000000000 -0.1946334910 0.0031045636 0.0000000000 0.0014883737 -0.0031045636 0.0000000000 0.0014883737 Gradient of iVec State. -0.0001658540 0.0000000000 -0.0001260092 0.0002230432 0.0000000000 0.0000859263 0.0000751351 0.0000000000 0.0000789281 -0.0000103685 0.0000000000 -0.0000377290 0.0001658540 0.0000000000 -0.0001260092 -0.0002230432 0.0000000000 0.0000859263 -0.0000751351 0.0000000000 0.0000789281 0.0000103685 0.0000000000 -0.0000377290 0.0000000000 0.0000000000 0.0000505479 0.0000000000 0.0000000000 0.0001235098 -0.0001408882 0.0000000000 -0.0000881451 0.0001408882 0.0000000000 -0.0000881451 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:0.0134 and GrDif is:0.2271 But the length of DerCp is:0.1156 and GrDif is:0.4766 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1156) and UGrDif(L=0.4766) is 90.00 degs Angle of Force (L=0.0005) and UGrDif(L=0.4766) is 101.89 degs Angle of Force (L=0.0005) and DerCp (L=0.1156) is 90.00 degs Projected Gradient of iVec State. -0.0001750924 0.0000000000 -0.0000882341 0.0002236289 0.0000000000 0.0000858596 0.0000434538 0.0000000000 0.0000494811 -0.0000105188 0.0000000000 -0.0000375743 0.0001750924 0.0000000000 -0.0000882341 -0.0002236289 0.0000000000 0.0000858596 -0.0000434538 0.0000000000 0.0000494811 0.0000105188 0.0000000000 -0.0000375743 0.0000000000 0.0000000000 -0.0000117379 0.0000000000 0.0000000000 0.0001697116 -0.0001416581 0.0000000000 -0.0000885191 0.0001416581 0.0000000000 -0.0000885191 Projected Ivec Gradient: RMS= 0.00009 MAX= 0.00022 Leave Link 1003 at Fri Apr 19 17:41:54 2013, MaxMem= 65536000 cpu: 2.8 (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 0.00026 0.02087 -0.02900 -0.00937 0.70099 2 2S 0.00038 -0.00109 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0.00000 0.11216 -0.00709 0.00000 0.00000 24 8 H 1S 0.00000 -0.01477 -0.00190 -0.00725 0.14536 25 9 C 1S 0.00000 -0.00198 0.00010 0.00000 0.00008 26 2S 0.00000 0.04172 -0.00679 0.00008 -0.00809 27 2PX 0.00000 0.07074 -0.01168 0.00001 -0.00039 28 2PY 0.02131 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00112 -0.00082 0.00015 -0.01148 30 10 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00487 -0.00047 0.00000 0.00012 32 2PX 0.00000 -0.00163 -0.00020 0.00000 0.00001 33 2PY -0.00029 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00544 -0.00039 0.00000 0.00028 35 11 H 1S 0.00000 0.00053 -0.00001 0.00000 -0.00001 36 12 H 1S 0.00000 -0.00187 0.00038 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60610 22 2PY 0.00000 0.84102 23 2PZ 0.00000 0.00000 0.60565 24 8 H 1S 0.08036 0.00000 0.17356 0.58831 25 9 C 1S 0.00003 0.00000 0.00012 0.00000 2.07011 26 2S -0.00229 0.00000 -0.00992 0.00062 -0.05367 27 2PX -0.00062 0.00000 -0.00325 0.00030 0.00000 28 2PY 0.00000 -0.00202 0.00000 0.00000 0.00000 29 2PZ -0.00171 0.00000 -0.00890 0.00072 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S 0.00000 0.00000 0.00025 0.00000 -0.00296 32 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00041 -0.00001 -0.00822 35 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00015 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00015 26 27 28 29 30 26 2S 0.82894 27 2PX 0.00000 0.58446 28 2PY 0.00000 0.00000 0.79653 29 2PZ 0.00000 0.00000 0.00000 0.59960 30 10 C 1S -0.00284 0.00000 0.00000 -0.00809 2.06994 31 2S 0.03781 0.00000 0.00000 0.11746 -0.05233 32 2PX 0.00000 0.00387 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.14523 0.00000 0.00000 34 2PZ 0.12018 0.00000 0.00000 0.14674 0.00000 35 11 H 1S -0.00908 -0.00319 0.00000 -0.01232 -0.00700 36 12 H 1S -0.00908 -0.00319 0.00000 -0.01232 -0.00700 31 32 33 34 35 31 2S 0.79694 32 2PX 0.00000 0.61838 33 2PY 0.00000 0.00000 0.84712 34 2PZ 0.00000 0.00000 0.00000 0.59738 35 11 H 1S 0.14069 0.19041 0.00000 0.06826 0.59653 36 12 H 1S 0.14069 0.19041 0.00000 0.06826 -0.02350 36 36 12 H 1S 0.59653 Gross orbital populations: 1 1 1 C 1S 1.99294 2 2S 1.16073 3 2PX 0.96950 4 2PY 1.01246 5 2PZ 0.96284 6 2 H 1S 0.93463 7 3 C 1S 1.99289 8 2S 1.15362 9 2PX 0.94388 10 2PY 1.00165 11 2PZ 0.96626 12 4 H 1S 0.93822 13 5 C 1S 1.99294 14 2S 1.16073 15 2PX 0.96950 16 2PY 1.01246 17 2PZ 0.96284 18 6 H 1S 0.93463 19 7 C 1S 1.99289 20 2S 1.15362 21 2PX 0.94388 22 2PY 1.00165 23 2PZ 0.96626 24 8 H 1S 0.93822 25 9 C 1S 1.99278 26 2S 1.13041 27 2PX 0.90849 28 2PY 0.98034 29 2PZ 0.93871 30 10 C 1S 1.99287 31 2S 1.16186 32 2PX 0.99553 33 2PY 0.99144 34 2PZ 0.96974 35 11 H 1S 0.93929 36 12 H 1S 0.93929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890724 0.391165 0.550753 -0.022352 -0.047031 0.001122 2 H 0.391165 0.584241 -0.021626 -0.001898 0.001122 -0.000017 3 C 0.550753 -0.021626 4.843845 0.392031 -0.046338 0.001559 4 H -0.022352 -0.001898 0.392031 0.588314 0.001249 -0.000024 5 C -0.047031 0.001122 -0.046338 0.001249 4.890724 0.391165 6 H 0.001122 -0.000017 0.001559 -0.000024 0.391165 0.584241 7 C -0.046338 0.001559 0.404967 -0.019586 0.550753 -0.021626 8 H 0.001249 -0.000024 -0.019586 -0.001120 -0.022352 -0.001898 9 C 0.404832 -0.019195 -0.048212 0.001629 0.404832 -0.019195 10 C -0.023625 -0.001063 0.000914 -0.000018 -0.023625 -0.001063 11 H -0.003251 0.000381 0.000017 -0.000001 0.001222 -0.000010 12 H 0.001222 -0.000010 -0.000024 0.000001 -0.003251 0.000381 7 8 9 10 11 12 1 C -0.046338 0.001249 0.404832 -0.023625 -0.003251 0.001222 2 H 0.001559 -0.000024 -0.019195 -0.001063 0.000381 -0.000010 3 C 0.404967 -0.019586 -0.048212 0.000914 0.000017 -0.000024 4 H -0.019586 -0.001120 0.001629 -0.000018 -0.000001 0.000001 5 C 0.550753 -0.022352 0.404832 -0.023625 0.001222 -0.003251 6 H -0.021626 -0.001898 -0.019195 -0.001063 -0.000010 0.000381 7 C 4.843845 0.392031 -0.048212 0.000914 -0.000024 0.000017 8 H 0.392031 0.588314 0.001629 -0.000018 0.000001 -0.000001 9 C -0.048212 0.001629 4.772305 0.549180 -0.024435 -0.024435 10 C 0.000914 -0.000018 0.549180 4.825112 0.392364 0.392364 11 H -0.000024 0.000001 -0.024435 0.392364 0.596526 -0.023501 12 H 0.000017 -0.000001 -0.024435 0.392364 -0.023501 0.596526 Mulliken atomic charges: 1 1 C -0.098469 2 H 0.065365 3 C -0.058302 4 H 0.061776 5 C -0.098469 6 H 0.065365 7 C -0.058302 8 H 0.061776 9 C 0.049277 10 C -0.111437 11 H 0.060709 12 H 0.060709 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033104 2 H 0.000000 3 C 0.003475 4 H 0.000000 5 C -0.033104 6 H 0.000000 7 C 0.003475 8 H 0.000000 9 C 0.049277 10 C 0.009982 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 498.2546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2598 Tot= 0.2598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6597 YY= -34.9683 ZZ= -30.7961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8150 YY= -2.4936 ZZ= 1.6786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4850 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4378 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1419 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.2602 YYYY= -28.2160 ZZZZ= -384.7298 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.7430 XXZZ= -93.8280 YYZZ= -76.0747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.989934084001D+02 E-N=-9.291758987995D+02 KE= 2.261918118958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.639635 2 O 0.000000 15.643384 3 O 0.000000 15.623799 4 O 0.000000 15.651191 5 O 0.000000 15.639926 6 O 0.000000 15.641459 7 O 0.000000 1.372420 8 O 0.000000 1.455121 9 O 0.000000 1.519331 10 O 0.000000 1.376622 11 O 0.000000 1.205365 12 O 0.000000 1.128224 13 O 0.000000 1.087039 14 O 0.000000 1.005284 15 O 0.000000 1.224711 16 O 0.000000 1.389309 17 O 0.000000 1.290000 18 O 0.000000 1.297691 19 O 0.000000 1.090859 20 O 0.000000 1.310733 21 O 0.000000 1.395920 22 V 0.000000 1.650155 23 V 0.000000 1.987838 24 V 0.000000 2.049999 25 V 0.000000 2.315564 26 V 0.000000 2.129821 27 V 0.000000 2.983442 28 V 0.000000 2.906070 29 V 0.000000 2.458519 30 V 0.000000 2.387353 31 V 0.000000 3.011961 32 V 0.000000 2.743971 33 V 0.000000 3.139946 34 V 0.000000 3.015638 35 V 0.000000 3.481855 36 V 0.000000 3.462935 Total kinetic energy from orbitals= 2.259760447043D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 19 17:41:55 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 19 17:41:55 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLHES: FMTGEN WAS CALLED 147911 TIMES. Leave Link 702 at Fri Apr 19 17:41:57 2013, MaxMem= 65536000 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 19 17:41:57 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Full mass-weighted force constant matrix: Low frequencies --- -28.9615 0.0002 0.0003 0.0005 7.4699 27.5254 Low frequencies --- 216.4402 377.8456 530.7864 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 4 5 A A A A A Frequencies --- 216.3578 377.8369 530.7597 628.7248 736.2854 Reduced masses --- 3.6613 2.3209 2.6187 2.6202 4.9039 Force constants --- 0.1010 0.1952 0.4346 0.6103 1.5663 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 -0.10170 0.00000 0.00000 0.11858 2 1 6 -0.19786 0.00000 -0.16371 0.14013 0.00000 3 1 6 0.00000 0.09896 0.00000 0.00000 0.12263 1 2 1 0.00000 -0.14611 0.00000 0.00000 0.04165 2 2 1 -0.26508 0.00000 -0.00313 0.56178 0.00000 3 2 1 0.00000 0.22681 0.00000 0.00000 0.33829 1 3 6 0.00000 0.03953 0.00000 0.00000 0.02998 2 3 6 0.15168 0.00000 0.21557 -0.08823 0.00000 3 3 6 0.00000 0.06457 0.00000 0.00000 0.19663 1 4 1 0.00000 0.12523 0.00000 0.00000 -0.08175 2 4 1 0.36066 0.00000 0.54275 0.30863 0.00000 3 4 1 0.00000 0.12386 0.00000 0.00000 0.12379 1 5 6 0.00000 -0.10170 0.00000 0.00000 -0.11858 2 5 6 -0.19786 0.00000 0.16371 0.14013 0.00000 3 5 6 0.00000 -0.09896 0.00000 0.00000 0.12263 1 6 1 0.00000 -0.14611 0.00000 0.00000 -0.04165 2 6 1 -0.26508 0.00000 0.00313 0.56178 0.00000 3 6 1 0.00000 -0.22681 0.00000 0.00000 0.33829 1 7 6 0.00000 0.03953 0.00000 0.00000 -0.02998 2 7 6 0.15168 0.00000 -0.21557 -0.08823 0.00000 3 7 6 0.00000 -0.06457 0.00000 0.00000 0.19663 1 8 1 0.00000 0.12523 0.00000 0.00000 0.08175 2 8 1 0.36066 0.00000 -0.54275 0.30863 0.00000 3 8 1 0.00000 -0.12386 0.00000 0.00000 0.12379 1 9 6 0.00000 -0.15526 0.00000 0.00000 0.00000 2 9 6 -0.23931 0.00000 0.00000 -0.30153 0.00000 3 9 6 0.00000 0.00000 0.00000 0.00000 -0.25215 1 10 6 0.00000 0.20884 0.00000 0.00000 0.00000 2 10 6 0.24456 0.00000 0.00000 0.03042 0.00000 3 10 6 0.00000 0.00000 0.00000 0.00000 -0.39183 1 11 1 0.00000 0.44214 0.00000 0.00000 0.01064 2 11 1 0.42304 0.00000 -0.36351 0.12574 0.00000 3 11 1 0.00000 -0.37545 0.00000 0.00000 -0.42952 1 12 1 0.00000 0.44214 0.00000 0.00000 -0.01064 2 12 1 0.42304 0.00000 0.36351 0.12574 0.00000 3 12 1 0.00000 0.37545 0.00000 0.00000 -0.42952 6 7 8 9 10 A A A A A Frequencies --- 765.4327 809.5738 851.6894 902.5188 917.2896 Reduced masses --- 1.3223 1.5331 1.1427 5.9116 1.3003 Force constants --- 0.4565 0.5920 0.4884 2.8370 0.6446 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.00000 0.09952 0.00000 2 1 6 0.02329 0.10627 -0.07690 0.00000 0.00737 3 1 6 0.00000 0.00000 0.00000 0.19765 0.00000 1 2 1 0.00000 0.00000 0.00000 0.19826 0.00000 2 2 1 -0.56884 -0.44741 0.14053 0.00000 -0.01290 3 2 1 0.00000 0.00000 0.00000 -0.10805 0.00000 1 3 6 0.00000 0.00000 0.00000 -0.24485 0.00000 2 3 6 0.11731 0.03638 -0.01484 0.00000 0.00197 3 3 6 0.00000 0.00000 0.00000 0.29877 0.00000 1 4 1 0.00000 0.00000 0.00000 -0.09455 0.00000 2 4 1 -0.28179 -0.52457 0.22957 0.00000 -0.02367 3 4 1 0.00000 0.00000 0.00000 0.40911 0.00000 1 5 6 0.00000 0.00000 0.00000 0.09952 0.00000 2 5 6 -0.02329 0.10627 0.07690 0.00000 0.00737 3 5 6 0.00000 0.00000 0.00000 -0.19765 0.00000 1 6 1 0.00000 0.00000 0.00000 0.19826 0.00000 2 6 1 0.56884 -0.44741 -0.14053 0.00000 -0.01290 3 6 1 0.00000 0.00000 0.00000 0.10805 0.00000 1 7 6 0.00000 0.00000 0.00000 -0.24485 0.00000 2 7 6 -0.11731 0.03638 0.01484 0.00000 0.00197 3 7 6 0.00000 0.00000 0.00000 -0.29877 0.00000 1 8 1 0.00000 0.00000 0.00000 -0.09455 0.00000 2 8 1 0.28179 -0.52457 -0.22957 0.00000 -0.02367 3 8 1 0.00000 0.00000 0.00000 -0.40911 0.00000 1 9 6 0.00000 0.00000 0.00000 0.21105 0.00000 2 9 6 0.00000 -0.14857 0.00000 0.00000 0.03029 3 9 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 10 6 0.00000 0.00000 0.00000 0.07211 0.00000 2 10 6 0.00000 0.02190 0.00000 0.00000 -0.15992 3 10 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 11 1 0.00000 0.00000 0.00000 -0.05902 0.00000 2 11 1 0.28759 0.02764 0.64916 0.00000 0.69711 3 11 1 0.00000 0.00000 0.00000 0.21487 0.00000 1 12 1 0.00000 0.00000 0.00000 -0.05902 0.00000 2 12 1 -0.28759 0.02764 -0.64916 0.00000 0.69711 3 12 1 0.00000 0.00000 0.00000 -0.21487 0.00000 11 12 13 14 15 A A A A A Frequencies --- 962.5843 980.0220 1009.5652 1097.1520 1126.0432 Reduced masses --- 1.2122 1.2110 3.0656 1.5468 2.5782 Force constants --- 0.6617 0.6853 1.8409 1.0970 1.9261 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.00000 0.00000 0.28846 0.10802 0.09920 2 1 6 0.06329 -0.06181 0.00000 0.00000 0.00000 3 1 6 0.00000 0.00000 -0.06554 -0.00232 0.02495 1 2 1 0.00000 0.00000 0.38162 0.16099 0.02179 2 2 1 -0.43476 0.50740 0.00000 0.00000 0.00000 3 2 1 0.00000 0.00000 -0.28590 -0.13210 0.29669 1 3 6 0.00000 0.00000 -0.00749 -0.02720 0.22956 2 3 6 -0.07273 0.07173 0.00000 0.00000 0.00000 3 3 6 0.00000 0.00000 0.03534 0.01338 -0.08567 1 4 1 0.00000 0.00000 -0.34958 -0.13063 0.56865 2 4 1 0.54842 -0.48300 0.00000 0.00000 0.00000 3 4 1 0.00000 0.00000 -0.19785 -0.05728 0.11204 1 5 6 0.00000 0.00000 -0.28846 0.10802 -0.09920 2 5 6 -0.06329 -0.06181 0.00000 0.00000 0.00000 3 5 6 0.00000 0.00000 -0.06554 0.00232 0.02495 1 6 1 0.00000 0.00000 -0.38162 0.16099 -0.02179 2 6 1 0.43476 0.50740 0.00000 0.00000 0.00000 3 6 1 0.00000 0.00000 -0.28590 0.13210 0.29669 1 7 6 0.00000 0.00000 0.00749 -0.02720 -0.22956 2 7 6 0.07273 0.07173 0.00000 0.00000 0.00000 3 7 6 0.00000 0.00000 0.03534 -0.01338 -0.08567 1 8 1 0.00000 0.00000 0.34958 -0.13063 -0.56865 2 8 1 -0.54842 -0.48300 0.00000 0.00000 0.00000 3 8 1 0.00000 0.00000 -0.19785 0.05728 0.11204 1 9 6 0.00000 0.00000 0.00000 -0.06541 0.00000 2 9 6 0.00000 -0.02354 0.00000 0.00000 0.00000 3 9 6 0.00000 0.00000 0.02483 0.00000 -0.00102 1 10 6 0.00000 0.00000 0.00000 -0.13989 0.00000 2 10 6 0.00000 -0.00093 0.00000 0.00000 0.00000 3 10 6 0.00000 0.00000 0.09467 0.00000 0.04313 1 11 1 0.00000 0.00000 -0.01723 0.22948 -0.01032 2 11 1 -0.03035 0.00318 0.00000 0.00000 0.00000 3 11 1 0.00000 0.00000 0.13183 -0.59926 0.06361 1 12 1 0.00000 0.00000 0.01723 0.22948 0.01032 2 12 1 0.03035 0.00318 0.00000 0.00000 0.00000 3 12 1 0.00000 0.00000 0.13183 0.59926 0.06361 16 17 18 19 20 A A A A A Frequencies --- 1256.6600 1263.8888 1438.5398 1560.4801 1583.1701 Reduced masses --- 1.1690 1.0932 1.6700 2.6077 1.7574 Force constants --- 1.0877 1.0289 2.0362 3.7413 2.5953 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 -0.05395 0.00812 -0.03374 0.14453 -0.04196 2 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 1 6 -0.05448 0.02293 -0.03715 -0.12580 0.08924 1 2 1 0.08411 -0.14610 -0.20718 -0.00604 0.11921 2 2 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 2 1 -0.49226 0.49483 0.45337 0.37031 -0.37451 1 3 6 0.01809 0.00590 -0.04365 -0.08200 0.11618 2 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 3 6 0.03052 -0.05272 -0.03382 0.01319 -0.03433 1 4 1 0.39220 -0.36237 0.30554 0.36670 -0.25643 2 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 4 1 0.29062 -0.31000 0.20141 0.32580 -0.31011 1 5 6 -0.05395 -0.00812 -0.03374 0.14453 0.04196 2 5 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 5 6 0.05448 0.02293 0.03715 0.12580 0.08924 1 6 1 0.08411 0.14610 -0.20718 -0.00604 -0.11921 2 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 6 1 0.49226 0.49483 -0.45337 -0.37031 -0.37451 1 7 6 0.01809 -0.00590 -0.04365 -0.08200 -0.11618 2 7 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 7 6 -0.03052 -0.05272 0.03382 -0.01319 -0.03433 1 8 1 0.39220 0.36237 0.30554 0.36670 0.25643 2 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 8 1 -0.29062 -0.31000 -0.20141 -0.32580 -0.31011 1 9 6 0.00662 0.00000 0.20561 -0.23390 0.00000 2 9 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 9 6 0.00000 -0.00926 0.00000 0.00000 0.12523 1 10 6 -0.01863 0.00000 -0.08266 0.06013 0.00000 2 10 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 10 6 0.00000 0.02954 0.00000 0.00000 -0.06092 1 11 1 0.02222 -0.00898 0.09119 -0.07068 0.16008 2 11 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 11 1 -0.06702 0.04912 -0.28138 0.21084 -0.35197 1 12 1 0.02222 0.00898 0.09119 -0.07068 -0.16008 2 12 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 12 1 0.06702 0.04912 0.28138 -0.21084 -0.35197 21 22 23 24 25 A A A A A Frequencies --- 1668.5304 1739.8100 1801.8579 1883.0620 3660.1155 Reduced masses --- 2.2269 2.3248 4.3577 3.8151 1.0623 Force constants --- 3.6528 4.1461 8.3357 7.9705 8.3847 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 0.08420 0.01854 -0.05253 0.01430 -0.00078 2 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 1 6 0.05093 0.18335 -0.24563 -0.10795 -0.00013 1 2 1 0.05588 0.17328 -0.24022 -0.07829 0.00951 2 2 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 2 1 0.21674 -0.21612 0.17707 0.17915 0.00299 1 3 6 -0.14906 -0.06788 0.10823 0.01859 0.00022 2 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 3 6 -0.10674 -0.12305 0.27664 0.02969 0.00013 1 4 1 0.24896 0.06755 -0.49918 -0.00975 0.00097 2 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 4 1 0.15651 -0.05642 -0.07662 0.01845 -0.00200 1 5 6 -0.08420 -0.01854 -0.05253 -0.01430 0.00078 2 5 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 5 6 0.05093 0.18335 0.24563 -0.10795 -0.00013 1 6 1 -0.05588 -0.17328 -0.24022 0.07829 -0.00951 2 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 6 1 0.21674 -0.21612 -0.17707 0.17915 0.00299 1 7 6 0.14906 0.06788 0.10823 -0.01859 -0.00022 2 7 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 7 6 -0.10674 -0.12305 -0.27664 0.02969 0.00013 1 8 1 -0.24896 -0.06755 -0.49918 0.00975 -0.00097 2 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 8 1 0.15651 -0.05642 0.07662 0.01845 -0.00200 1 9 6 0.00000 0.00000 0.03736 0.00000 0.00000 2 9 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 9 6 0.15414 -0.06705 0.00000 0.36892 0.00824 1 10 6 0.00000 0.00000 -0.02600 0.00000 0.00000 2 10 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 10 6 -0.02351 -0.08889 0.00000 -0.30515 -0.06990 1 11 1 0.26720 -0.34985 0.00847 -0.45594 0.60278 2 11 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 11 1 -0.48639 0.48293 -0.05869 0.35464 0.36617 1 12 1 -0.26720 0.34985 0.00847 0.45594 -0.60278 2 12 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 12 1 -0.48639 0.48293 0.05869 0.35464 0.36617 26 27 28 29 30 A A A A A Frequencies --- 3733.8419 3739.7873 3758.8007 3768.5617 3819.8609 Reduced masses --- 1.0906 1.0928 1.1044 1.1109 1.1196 Force constants --- 8.9582 9.0050 9.1937 9.2953 9.6249 IR Intensities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 6 -0.03922 -0.04644 -0.04557 0.03967 -0.00024 2 1 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 1 6 -0.01124 -0.01405 -0.01938 0.01742 0.00028 1 2 1 0.44197 0.51953 0.49996 -0.41824 0.00156 2 2 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 2 1 0.14764 0.17385 0.16925 -0.14186 0.00087 1 3 6 0.02550 0.02422 -0.01979 0.02840 0.00001 2 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 3 6 -0.03800 -0.03036 0.03931 -0.04470 -0.00015 1 4 1 -0.29588 -0.24988 0.25930 -0.30724 -0.00092 2 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 4 1 0.43767 0.36540 -0.38699 0.45366 0.00154 1 5 6 -0.03922 0.04644 -0.04557 -0.03967 -0.00024 2 5 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 5 6 0.01124 -0.01405 0.01938 0.01742 -0.00028 1 6 1 0.44197 -0.51953 0.49996 0.41824 0.00156 2 6 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 6 1 -0.14764 0.17385 -0.16925 -0.14186 -0.00087 1 7 6 0.02550 -0.02422 -0.01979 -0.02840 0.00001 2 7 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 7 6 0.03800 -0.03036 -0.03931 -0.04470 0.00015 1 8 1 -0.29588 0.24988 0.25930 0.30724 -0.00092 2 8 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 8 1 -0.43767 0.36540 0.38699 0.45366 -0.00154 1 9 6 0.00316 0.00000 0.00333 0.00000 0.00005 2 9 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 9 6 0.00000 -0.00209 0.00000 0.00279 0.00000 1 10 6 -0.00060 0.00000 -0.00015 0.00000 0.10082 2 10 6 0.00000 0.00000 0.00000 0.00000 0.00000 3 10 6 0.00000 0.00081 0.00000 -0.00120 0.00000 1 11 1 0.00204 -0.00578 0.00012 0.00679 -0.59856 2 11 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 11 1 0.00087 -0.00283 -0.00021 0.00348 -0.36965 1 12 1 0.00204 0.00578 0.00012 -0.00679 -0.59856 2 12 1 0.00000 0.00000 0.00000 0.00000 0.00000 3 12 1 -0.00087 -0.00283 0.00021 0.00348 0.36965 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 -- 216.3578 377.8369 530.7597 Red. masses -- 3.6613 2.3209 2.6187 Frc consts -- 0.1010 0.1952 0.4346 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.00 -0.10 0.00 0.10 0.00 -0.16 0.00 2 1 0.00 -0.27 0.00 -0.15 0.00 0.23 0.00 0.00 0.00 3 6 0.00 0.15 0.00 0.04 0.00 0.06 0.00 0.22 0.00 4 1 0.00 0.36 0.00 0.13 0.00 0.12 0.00 0.54 0.00 5 6 0.00 -0.20 0.00 -0.10 0.00 -0.10 0.00 0.16 0.00 6 1 0.00 -0.27 0.00 -0.15 0.00 -0.23 0.00 0.00 0.00 7 6 0.00 0.15 0.00 0.04 0.00 -0.06 0.00 -0.22 0.00 8 1 0.00 0.36 0.00 0.13 0.00 -0.12 0.00 -0.54 0.00 9 6 0.00 -0.24 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.24 0.00 0.21 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.42 0.00 0.44 0.00 -0.38 0.00 -0.36 0.00 12 1 0.00 0.42 0.00 0.44 0.00 0.38 0.00 0.36 0.00 4 5 6 A A A Frequencies -- 628.7248 736.2854 765.4327 Red. masses -- 2.6202 4.9039 1.3223 Frc consts -- 0.6103 1.5663 0.4565 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.12 0.00 0.12 0.00 0.02 0.00 2 1 0.00 0.56 0.00 0.04 0.00 0.34 0.00 -0.57 0.00 3 6 0.00 -0.09 0.00 0.03 0.00 0.20 0.00 0.12 0.00 4 1 0.00 0.31 0.00 -0.08 0.00 0.12 0.00 -0.28 0.00 5 6 0.00 0.14 0.00 -0.12 0.00 0.12 0.00 -0.02 0.00 6 1 0.00 0.56 0.00 -0.04 0.00 0.34 0.00 0.57 0.00 7 6 0.00 -0.09 0.00 -0.03 0.00 0.20 0.00 -0.12 0.00 8 1 0.00 0.31 0.00 0.08 0.00 0.12 0.00 0.28 0.00 9 6 0.00 -0.30 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 11 1 0.00 0.13 0.00 0.01 0.00 -0.43 0.00 0.29 0.00 12 1 0.00 0.13 0.00 -0.01 0.00 -0.43 0.00 -0.29 0.00 7 8 9 A A A Frequencies -- 809.5738 851.6894 902.5188 Red. masses -- 1.5331 1.1427 5.9116 Frc consts -- 0.5920 0.4884 2.8370 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.08 0.00 0.10 0.00 0.20 2 1 0.00 -0.45 0.00 0.00 0.14 0.00 0.20 0.00 -0.11 3 6 0.00 0.04 0.00 0.00 -0.01 0.00 -0.24 0.00 0.30 4 1 0.00 -0.52 0.00 0.00 0.23 0.00 -0.09 0.00 0.41 5 6 0.00 0.11 0.00 0.00 0.08 0.00 0.10 0.00 -0.20 6 1 0.00 -0.45 0.00 0.00 -0.14 0.00 0.20 0.00 0.11 7 6 0.00 0.04 0.00 0.00 0.01 0.00 -0.24 0.00 -0.30 8 1 0.00 -0.52 0.00 0.00 -0.23 0.00 -0.09 0.00 -0.41 9 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.21 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.07 0.00 0.00 11 1 0.00 0.03 0.00 0.00 0.65 0.00 -0.06 0.00 0.21 12 1 0.00 0.03 0.00 0.00 -0.65 0.00 -0.06 0.00 -0.21 10 11 12 A A A Frequencies -- 917.2896 962.5843 980.0220 Red. masses -- 1.3003 1.2122 1.2110 Frc consts -- 0.6446 0.6617 0.6853 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 2 1 0.00 -0.01 0.00 0.00 -0.43 0.00 0.00 0.51 0.00 3 6 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 4 1 0.00 -0.02 0.00 0.00 0.55 0.00 0.00 -0.48 0.00 5 6 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 6 1 0.00 -0.01 0.00 0.00 0.43 0.00 0.00 0.51 0.00 7 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 8 1 0.00 -0.02 0.00 0.00 -0.55 0.00 0.00 -0.48 0.00 9 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 6 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.70 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.70 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1009.5652 1097.1520 1126.0432 Red. masses -- 3.0656 1.5468 2.5782 Frc consts -- 1.8409 1.0970 1.9261 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 -0.07 0.11 0.00 0.00 0.10 0.00 0.02 2 1 0.38 0.00 -0.29 0.16 0.00 -0.13 0.02 0.00 0.30 3 6 -0.01 0.00 0.04 -0.03 0.00 0.01 0.23 0.00 -0.09 4 1 -0.35 0.00 -0.20 -0.13 0.00 -0.06 0.57 0.00 0.11 5 6 -0.29 0.00 -0.07 0.11 0.00 0.00 -0.10 0.00 0.02 6 1 -0.38 0.00 -0.29 0.16 0.00 0.13 -0.02 0.00 0.30 7 6 0.01 0.00 0.04 -0.03 0.00 -0.01 -0.23 0.00 -0.09 8 1 0.35 0.00 -0.20 -0.13 0.00 0.06 -0.57 0.00 0.11 9 6 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.09 -0.14 0.00 0.00 0.00 0.00 0.04 11 1 -0.02 0.00 0.13 0.23 0.00 -0.60 -0.01 0.00 0.06 12 1 0.02 0.00 0.13 0.23 0.00 0.60 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 1256.6600 1263.8888 1438.5398 Red. masses -- 1.1690 1.0932 1.6700 Frc consts -- 1.0877 1.0289 2.0362 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.01 0.00 0.02 -0.03 0.00 -0.04 2 1 0.08 0.00 -0.49 -0.15 0.00 0.49 -0.21 0.00 0.45 3 6 0.02 0.00 0.03 0.01 0.00 -0.05 -0.04 0.00 -0.03 4 1 0.39 0.00 0.29 -0.36 0.00 -0.31 0.31 0.00 0.20 5 6 -0.05 0.00 0.05 -0.01 0.00 0.02 -0.03 0.00 0.04 6 1 0.08 0.00 0.49 0.15 0.00 0.49 -0.21 0.00 -0.45 7 6 0.02 0.00 -0.03 -0.01 0.00 -0.05 -0.04 0.00 0.03 8 1 0.39 0.00 -0.29 0.36 0.00 -0.31 0.31 0.00 -0.20 9 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.21 0.00 0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 11 1 0.02 0.00 -0.07 -0.01 0.00 0.05 0.09 0.00 -0.28 12 1 0.02 0.00 0.07 0.01 0.00 0.05 0.09 0.00 0.28 19 20 21 A A A Frequencies -- 1560.4801 1583.1701 1668.5304 Red. masses -- 2.6077 1.7574 2.2269 Frc consts -- 3.7413 2.5953 3.6528 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.13 -0.04 0.00 0.09 0.08 0.00 0.05 2 1 -0.01 0.00 0.37 0.12 0.00 -0.37 0.06 0.00 0.22 3 6 -0.08 0.00 0.01 0.12 0.00 -0.03 -0.15 0.00 -0.11 4 1 0.37 0.00 0.33 -0.26 0.00 -0.31 0.25 0.00 0.16 5 6 0.14 0.00 0.13 0.04 0.00 0.09 -0.08 0.00 0.05 6 1 -0.01 0.00 -0.37 -0.12 0.00 -0.37 -0.06 0.00 0.22 7 6 -0.08 0.00 -0.01 -0.12 0.00 -0.03 0.15 0.00 -0.11 8 1 0.37 0.00 -0.33 0.26 0.00 -0.31 -0.25 0.00 0.16 9 6 -0.23 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.15 10 6 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 11 1 -0.07 0.00 0.21 0.16 0.00 -0.35 0.27 0.00 -0.49 12 1 -0.07 0.00 -0.21 -0.16 0.00 -0.35 -0.27 0.00 -0.49 22 23 24 A A A Frequencies -- 1739.8100 1801.8579 1883.0620 Red. masses -- 2.3248 4.3577 3.8151 Frc consts -- 4.1461 8.3357 7.9705 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.18 -0.05 0.00 -0.25 0.01 0.00 -0.11 2 1 0.17 0.00 -0.22 -0.24 0.00 0.18 -0.08 0.00 0.18 3 6 -0.07 0.00 -0.12 0.11 0.00 0.28 0.02 0.00 0.03 4 1 0.07 0.00 -0.06 -0.50 0.00 -0.08 -0.01 0.00 0.02 5 6 -0.02 0.00 0.18 -0.05 0.00 0.25 -0.01 0.00 -0.11 6 1 -0.17 0.00 -0.22 -0.24 0.00 -0.18 0.08 0.00 0.18 7 6 0.07 0.00 -0.12 0.11 0.00 -0.28 -0.02 0.00 0.03 8 1 -0.07 0.00 -0.06 -0.50 0.00 0.08 0.01 0.00 0.02 9 6 0.00 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 0.37 10 6 0.00 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 -0.31 11 1 -0.35 0.00 0.48 0.01 0.00 -0.06 -0.46 0.00 0.35 12 1 0.35 0.00 0.48 0.01 0.00 0.06 0.46 0.00 0.35 25 26 27 A A A Frequencies -- 3660.1155 3733.8419 3739.7873 Red. masses -- 1.0623 1.0906 1.0928 Frc consts -- 8.3847 8.9582 9.0050 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.05 0.00 -0.01 2 1 0.01 0.00 0.00 0.44 0.00 0.15 0.52 0.00 0.17 3 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.02 0.00 -0.03 4 1 0.00 0.00 0.00 -0.30 0.00 0.44 -0.25 0.00 0.37 5 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 6 1 -0.01 0.00 0.00 0.44 0.00 -0.15 -0.52 0.00 0.17 7 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.02 0.00 -0.03 8 1 0.00 0.00 0.00 -0.30 0.00 -0.44 0.25 0.00 0.37 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.60 0.00 0.37 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.60 0.00 0.37 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3758.8007 3768.5617 3819.8609 Red. masses -- 1.1044 1.1109 1.1196 Frc consts -- 9.1937 9.2953 9.6249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.04 0.00 0.02 0.00 0.00 0.00 2 1 0.50 0.00 0.17 -0.42 0.00 -0.14 0.00 0.00 0.00 3 6 -0.02 0.00 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 4 1 0.26 0.00 -0.39 -0.31 0.00 0.45 0.00 0.00 0.00 5 6 -0.05 0.00 0.02 -0.04 0.00 0.02 0.00 0.00 0.00 6 1 0.50 0.00 -0.17 0.42 0.00 -0.14 0.00 0.00 0.00 7 6 -0.02 0.00 -0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 8 1 0.26 0.00 0.39 0.31 0.00 0.45 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.60 0.00 -0.37 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.60 0.00 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.06699 485.14074 708.20774 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.38829 0.17853 0.12230 Rotational constants (GHZ): 8.09058 3.72004 2.54832 Zero-point vibrational energy 290625.6 (Joules/Mol) 69.46118 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.29 543.62 763.64 904.59 1059.35 (Kelvin) 1101.29 1164.79 1225.39 1298.52 1319.77 1384.94 1410.03 1452.54 1578.56 1620.12 1808.05 1818.45 2069.74 2245.18 2277.83 2400.64 2503.20 2592.47 2709.30 5266.08 5372.16 5380.71 5408.07 5422.11 5495.92 Zero-point correction= 0.110693 (Hartree/Particle) Thermal correction to Energy= 0.115385 Thermal correction to Enthalpy= 0.116329 Thermal correction to Gibbs Free Energy= 0.083478 Sum of electronic and zero-point Energies= -227.835441 Sum of electronic and thermal Energies= -227.830750 Sum of electronic and thermal Enthalpies= -227.829805 Sum of electronic and thermal Free Energies= -227.862657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.405 17.488 69.141 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 24.464 Vibrational 70.628 11.526 5.698 Vibration 1 0.645 1.816 1.989 Vibration 2 0.748 1.517 1.048 Vibration 3 0.886 1.182 0.586 Q Log10(Q) Ln(Q) Total Bot 0.400886D-38 -38.396979 -88.412312 Total V=0 0.329882D+13 12.518359 28.824587 Vib (Bot) 0.298527D-50 -50.525017 -116.338150 Vib (Bot) 1 0.915629D+00 -0.038280 -0.088144 Vib (Bot) 2 0.479251D+00 -0.319437 -0.735532 Vib (Bot) 3 0.301108D+00 -0.521278 -1.200287 Vib (V=0) 0.245653D+01 0.390321 0.898748 Vib (V=0) 1 0.154325D+01 0.188437 0.433893 Vib (V=0) 2 0.119259D+01 0.076491 0.176128 Vib (V=0) 3 0.108367D+01 0.034895 0.080350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.495505D+05 4.695048 10.810748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165854 0.000000000 0.000126009 2 1 -0.000223043 0.000000000 -0.000085926 3 6 -0.000075135 0.000000000 -0.000078928 4 1 0.000010369 0.000000000 0.000037729 5 6 -0.000165854 0.000000000 0.000126009 6 1 0.000223043 0.000000000 -0.000085926 7 6 0.000075135 0.000000000 -0.000078928 8 1 -0.000010369 0.000000000 0.000037729 9 6 0.000000000 0.000000000 -0.000050548 10 6 0.000000000 0.000000000 -0.000123510 11 1 0.000140888 0.000000000 0.000088145 12 1 -0.000140888 0.000000000 0.000088145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223043 RMS 0.000091423 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.970674D+00 2 0.000000D+00 0.116251D+00 3 0.185215D+00 0.000000D+00 0.858972D+00 4 -0.442787D+00 0.000000D+00 -0.121878D+00 0.448507D+00 5 0.000000D+00 -0.303694D-01 0.000000D+00 0.000000D+00 0.245593D-01 6 -0.120054D+00 0.000000D+00 -0.119107D+00 0.129006D+00 0.000000D+00 7 -0.190914D+00 0.000000D+00 -0.119035D+00 0.166090D-02 0.000000D+00 8 0.000000D+00 -0.520608D-01 0.000000D+00 0.000000D+00 0.315558D-02 9 -0.131511D+00 0.000000D+00 -0.531829D+00 0.829709D-02 0.000000D+00 10 0.166256D-01 0.000000D+00 -0.182354D-01 0.114837D-02 0.000000D+00 11 0.000000D+00 0.364202D-02 0.000000D+00 0.000000D+00 -0.616622D-02 12 0.250978D-01 0.000000D+00 -0.102470D-01 -0.603283D-03 0.000000D+00 13 -0.527772D-01 0.000000D+00 -0.201286D-03 -0.974768D-03 0.000000D+00 14 0.000000D+00 0.744796D-02 0.000000D+00 0.000000D+00 0.419801D-03 15 0.201286D-03 0.000000D+00 0.104562D-01 0.193368D-02 0.000000D+00 16 -0.974768D-03 0.000000D+00 -0.193368D-02 -0.518015D-03 0.000000D+00 17 0.000000D+00 0.419801D-03 0.000000D+00 0.000000D+00 0.145729D-02 18 -0.402957D-02 0.000000D+00 -0.470610D-02 -0.828079D-03 0.000000D+00 19 -0.482889D-01 0.000000D+00 -0.403536D-01 -0.450466D-03 0.000000D+00 20 0.000000D+00 0.697999D-02 0.000000D+00 0.000000D+00 0.944299D-02 21 -0.344032D-01 0.000000D+00 -0.155479D-02 0.551963D-03 0.000000D+00 22 -0.586400D-02 0.000000D+00 0.176742D-02 0.381333D-03 0.000000D+00 23 0.000000D+00 0.120108D-02 0.000000D+00 0.000000D+00 0.852248D-03 24 0.354443D-02 0.000000D+00 -0.117907D-02 -0.120768D-03 0.000000D+00 25 -0.257555D+00 0.000000D+00 0.780761D-01 -0.879389D-02 0.000000D+00 26 0.000000D+00 -0.610254D-01 0.000000D+00 0.000000D+00 -0.273860D-02 27 0.736290D-01 0.000000D+00 -0.166562D+00 -0.154762D-01 0.000000D+00 28 0.107751D-01 0.000000D+00 0.374315D-01 0.171684D-02 0.000000D+00 29 0.000000D+00 0.196012D-02 0.000000D+00 0.000000D+00 -0.587863D-03 30 0.526421D-02 0.000000D+00 -0.327209D-01 -0.944697D-03 0.000000D+00 31 0.185429D-02 0.000000D+00 0.142522D-03 -0.445577D-04 0.000000D+00 32 0.000000D+00 -0.803834D-02 0.000000D+00 0.000000D+00 -0.169209D-03 33 -0.446796D-04 0.000000D+00 0.245706D-02 0.189269D-03 0.000000D+00 34 -0.768810D-03 0.000000D+00 -0.994860D-03 0.154408D-03 0.000000D+00 35 0.000000D+00 0.135921D-01 0.000000D+00 0.000000D+00 0.144004D-03 36 -0.290904D-02 0.000000D+00 -0.397971D-02 -0.126314D-03 0.000000D+00 6 7 8 9 10 6 0.108843D+00 7 -0.350142D-01 0.748520D+00 8 0.000000D+00 0.000000D+00 0.116506D+00 9 0.279762D-02 -0.996816D-01 0.000000D+00 0.107315D+01 10 0.106317D-02 -0.207549D+00 0.000000D+00 0.189172D+00 0.200068D+00 11 0.000000D+00 0.000000D+00 -0.338152D-01 0.000000D+00 0.000000D+00 12 0.172894D-02 0.186314D+00 0.000000D+00 -0.355438D+00 -0.197714D+00 13 0.402957D-02 -0.482889D-01 0.000000D+00 0.344032D-01 -0.586400D-02 14 0.000000D+00 0.000000D+00 0.697999D-02 0.000000D+00 0.000000D+00 15 -0.470610D-02 0.403536D-01 0.000000D+00 -0.155479D-02 -0.176742D-02 16 0.828079D-03 -0.450466D-03 0.000000D+00 -0.551963D-03 0.381333D-03 17 0.000000D+00 0.000000D+00 0.944299D-02 0.000000D+00 0.000000D+00 18 0.143614D-02 0.338349D-05 0.000000D+00 -0.656948D-02 0.171961D-02 19 -0.338349D-05 -0.311459D+00 0.000000D+00 0.510270D-02 -0.400636D-02 20 0.000000D+00 0.000000D+00 -0.493287D-01 0.000000D+00 0.000000D+00 21 -0.656948D-02 -0.510270D-02 0.000000D+00 -0.134096D+00 0.295842D-01 22 -0.171961D-02 -0.400636D-02 0.000000D+00 -0.295842D-01 0.206863D-02 23 0.000000D+00 0.000000D+00 -0.186386D-02 0.000000D+00 0.000000D+00 24 0.793986D-03 0.922826D-02 0.000000D+00 0.955612D-02 -0.336766D-03 25 0.227482D-01 0.219268D-01 0.000000D+00 0.218695D-01 -0.495125D-02 26 0.000000D+00 0.000000D+00 -0.295379D-03 0.000000D+00 0.000000D+00 27 0.124165D-01 0.197335D-01 0.000000D+00 -0.598527D-01 -0.330877D-02 28 -0.406164D-03 -0.982856D-02 0.000000D+00 0.253723D-02 0.210303D-02 29 0.000000D+00 0.000000D+00 0.870549D-03 0.000000D+00 0.000000D+00 30 0.261575D-02 0.436673D-03 0.000000D+00 0.382865D-02 0.676803D-04 31 -0.200614D-03 0.628686D-03 0.000000D+00 0.194425D-03 0.251711D-04 32 0.000000D+00 0.000000D+00 0.118421D-02 0.000000D+00 0.000000D+00 33 -0.554963D-04 0.223936D-03 0.000000D+00 0.372546D-03 0.169116D-03 34 -0.276978D-03 -0.240318D-03 0.000000D+00 -0.247327D-03 -0.499611D-04 35 0.000000D+00 0.000000D+00 -0.774958D-03 0.000000D+00 0.000000D+00 36 -0.193711D-03 0.254031D-02 0.000000D+00 -0.360976D-03 -0.413991D-03 11 12 13 14 15 11 0.249454D-01 12 0.000000D+00 0.358729D+00 13 0.000000D+00 -0.354443D-02 0.970674D+00 14 0.120108D-02 0.000000D+00 0.000000D+00 0.116251D+00 15 0.000000D+00 -0.117907D-02 -0.185215D+00 0.000000D+00 0.858972D+00 16 0.000000D+00 0.120768D-03 -0.442787D+00 0.000000D+00 0.121878D+00 17 0.852248D-03 0.000000D+00 0.000000D+00 -0.303694D-01 0.000000D+00 18 0.000000D+00 0.793986D-03 0.120054D+00 0.000000D+00 -0.119107D+00 19 0.000000D+00 -0.922826D-02 -0.190914D+00 0.000000D+00 0.119035D+00 20 -0.186386D-02 0.000000D+00 0.000000D+00 -0.520608D-01 0.000000D+00 21 0.000000D+00 0.955612D-02 0.131511D+00 0.000000D+00 -0.531829D+00 22 0.000000D+00 0.336766D-03 0.166256D-01 0.000000D+00 0.182354D-01 23 -0.404035D-03 0.000000D+00 0.000000D+00 0.364202D-02 0.000000D+00 24 0.000000D+00 0.562106D-03 -0.250978D-01 0.000000D+00 -0.102470D-01 25 0.000000D+00 -0.209169D-02 -0.257555D+00 0.000000D+00 -0.780761D-01 26 0.122348D-01 0.000000D+00 0.000000D+00 -0.610254D-01 0.000000D+00 27 0.000000D+00 -0.398736D-02 -0.736290D-01 0.000000D+00 -0.166562D+00 28 0.000000D+00 0.144892D-02 0.107751D-01 0.000000D+00 -0.374315D-01 29 0.192607D-03 0.000000D+00 0.000000D+00 0.196012D-02 0.000000D+00 30 0.000000D+00 -0.172604D-03 -0.526421D-02 0.000000D+00 -0.327209D-01 31 0.000000D+00 -0.199198D-04 -0.768810D-03 0.000000D+00 0.994860D-03 32 0.541640D-03 0.000000D+00 0.000000D+00 0.135921D-01 0.000000D+00 33 0.000000D+00 0.339236D-04 0.290904D-02 0.000000D+00 -0.397971D-02 34 0.000000D+00 -0.117087D-03 0.185429D-02 0.000000D+00 -0.142522D-03 35 -0.136048D-02 0.000000D+00 0.000000D+00 -0.803834D-02 0.000000D+00 36 0.000000D+00 -0.379681D-03 0.446796D-04 0.000000D+00 0.245706D-02 16 17 18 19 20 16 0.448507D+00 17 0.000000D+00 0.245593D-01 18 -0.129006D+00 0.000000D+00 0.108843D+00 19 0.166090D-02 0.000000D+00 0.350142D-01 0.748520D+00 20 0.000000D+00 0.315558D-02 0.000000D+00 0.000000D+00 0.116506D+00 21 -0.829709D-02 0.000000D+00 0.279762D-02 0.996816D-01 0.000000D+00 22 0.114837D-02 0.000000D+00 -0.106317D-02 -0.207549D+00 0.000000D+00 23 0.000000D+00 -0.616622D-02 0.000000D+00 0.000000D+00 -0.338152D-01 24 0.603283D-03 0.000000D+00 0.172894D-02 -0.186314D+00 0.000000D+00 25 -0.879389D-02 0.000000D+00 -0.227482D-01 0.219268D-01 0.000000D+00 26 0.000000D+00 -0.273860D-02 0.000000D+00 0.000000D+00 -0.295379D-03 27 0.154762D-01 0.000000D+00 0.124165D-01 -0.197335D-01 0.000000D+00 28 0.171684D-02 0.000000D+00 0.406164D-03 -0.982856D-02 0.000000D+00 29 0.000000D+00 -0.587863D-03 0.000000D+00 0.000000D+00 0.870549D-03 30 0.944697D-03 0.000000D+00 0.261575D-02 -0.436673D-03 0.000000D+00 31 0.154408D-03 0.000000D+00 0.276978D-03 -0.240318D-03 0.000000D+00 32 0.000000D+00 0.144004D-03 0.000000D+00 0.000000D+00 -0.774958D-03 33 0.126314D-03 0.000000D+00 -0.193711D-03 -0.254031D-02 0.000000D+00 34 -0.445577D-04 0.000000D+00 0.200614D-03 0.628686D-03 0.000000D+00 35 0.000000D+00 -0.169209D-03 0.000000D+00 0.000000D+00 0.118421D-02 36 -0.189269D-03 0.000000D+00 -0.554963D-04 -0.223936D-03 0.000000D+00 21 22 23 24 25 21 0.107315D+01 22 -0.189172D+00 0.200068D+00 23 0.000000D+00 0.000000D+00 0.249454D-01 24 -0.355438D+00 0.197714D+00 0.000000D+00 0.358729D+00 25 -0.218695D-01 -0.495125D-02 0.000000D+00 0.209169D-02 0.631018D+00 26 0.000000D+00 0.000000D+00 0.122348D-01 0.000000D+00 0.000000D+00 27 -0.598527D-01 0.330877D-02 0.000000D+00 -0.398736D-02 0.000000D+00 28 -0.253723D-02 0.210303D-02 0.000000D+00 -0.144892D-02 -0.151646D+00 29 0.000000D+00 0.000000D+00 0.192607D-03 0.000000D+00 0.000000D+00 30 0.382865D-02 -0.676803D-04 0.000000D+00 -0.172604D-03 0.000000D+00 31 0.247327D-03 -0.499611D-04 0.000000D+00 0.117087D-03 0.968714D-02 32 0.000000D+00 0.000000D+00 -0.136048D-02 0.000000D+00 0.000000D+00 33 -0.360976D-03 0.413991D-03 0.000000D+00 -0.379681D-03 -0.365411D-01 34 -0.194425D-03 0.251711D-04 0.000000D+00 0.199198D-04 0.968714D-02 35 0.000000D+00 0.000000D+00 0.541640D-03 0.000000D+00 0.000000D+00 36 0.372546D-03 -0.169116D-03 0.000000D+00 0.339236D-04 0.365411D-01 26 27 28 29 30 26 0.135666D+00 27 0.000000D+00 0.105061D+01 28 0.000000D+00 0.000000D+00 0.893162D+00 29 -0.364843D-01 0.000000D+00 0.000000D+00 0.955308D-01 30 0.000000D+00 -0.590356D+00 0.000000D+00 0.000000D+00 0.101694D+01 31 0.000000D+00 0.778694D-02 -0.375525D+00 0.000000D+00 -0.176253D+00 32 0.223352D-02 0.000000D+00 0.000000D+00 -0.319586D-01 0.000000D+00 33 0.000000D+00 -0.121390D-01 -0.173752D+00 0.000000D+00 -0.186844D+00 34 0.000000D+00 -0.778694D-02 -0.375525D+00 0.000000D+00 0.176253D+00 35 0.223352D-02 0.000000D+00 0.000000D+00 -0.319586D-01 0.000000D+00 36 0.000000D+00 -0.121390D-01 0.173752D+00 0.000000D+00 -0.186844D+00 31 32 33 34 35 31 0.376701D+00 32 0.000000D+00 0.245762D-01 33 0.187780D+00 0.000000D+00 0.186014D+00 34 -0.124223D-01 0.000000D+00 0.210668D-01 0.376701D+00 35 0.000000D+00 0.299000D-04 0.000000D+00 0.000000D+00 0.245762D-01 36 -0.210668D-01 0.000000D+00 0.150750D-01 -0.187780D+00 0.000000D+00 36 36 0.186014D+00 Leave Link 716 at Fri Apr 19 17:41:58 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00631 0.01220 0.01838 0.02917 0.02960 Eigenvalues --- 0.05667 0.05997 0.06687 0.07597 0.08028 Eigenvalues --- 0.09601 0.09866 0.12815 0.18382 0.19935 Eigenvalues --- 0.20895 0.22965 0.24187 0.28658 0.45533 Eigenvalues --- 0.53263 0.74413 0.85840 1.00962 1.22456 Eigenvalues --- 1.34090 1.37559 1.69581 1.69913 1.74982 Angle between quadratic step and forces= 53.96 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000017 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.24239 0.00017 0.00000 -0.00017 -0.00017 2.24221 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.26041 0.00013 0.00000 -0.00001 -0.00003 -0.26043 X2 4.17627 -0.00022 0.00000 -0.00055 -0.00055 4.17572 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.39154 -0.00009 0.00000 -0.00040 -0.00042 0.39112 X3 1.41347 -0.00008 0.00000 -0.00010 -0.00010 1.41337 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.68596 -0.00008 0.00000 -0.00012 -0.00013 -2.68609 X4 2.55777 0.00001 0.00000 0.00038 0.00038 2.55815 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -4.37758 0.00004 0.00000 0.00027 0.00025 -4.37733 X5 -2.24239 -0.00017 0.00000 0.00017 0.00017 -2.24221 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.26041 0.00013 0.00000 -0.00001 -0.00003 -0.26043 X6 -4.17627 0.00022 0.00000 0.00055 0.00055 -4.17572 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.39154 -0.00009 0.00000 -0.00040 -0.00042 0.39112 X7 -1.41347 0.00008 0.00000 0.00010 0.00010 -1.41337 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -2.68596 -0.00008 0.00000 -0.00012 -0.00013 -2.68609 X8 -2.55777 -0.00001 0.00000 -0.00038 -0.00038 -2.55815 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -4.37758 0.00004 0.00000 0.00027 0.00025 -4.37733 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 1.46160 -0.00005 0.00000 0.00002 0.00000 1.46160 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 4.01732 -0.00012 0.00000 0.00010 0.00008 4.01740 X11 1.73908 0.00014 0.00000 0.00028 0.00028 1.73936 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 5.09029 0.00009 0.00000 0.00030 0.00028 5.09058 X12 -1.73908 -0.00014 0.00000 -0.00028 -0.00028 -1.73936 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 5.09029 0.00009 0.00000 0.00030 0.00028 5.09058 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.171142D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Apr 19 17:41:58 2013.