Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450529.cx1/Gau-28969.inp -scrdir=/tmp/pbs.2450529.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28970. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_nonpln_s0_631g_freq %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6)/6-31G(d) freq Guess=read Geom=check Pop=Full Nosymm scfcon =7 ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=1000200,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,31=1/3; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Apr 3 09:59:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_631g_freq.chk Charge = 0 Multiplicity = 1 H,0,0.453948274,1.7478016141,-1.1494192142 C,0,0.2139096874,1.0065399732,-0.4049856346 C,0,-0.0659909441,-1.364380348,-0.0078558096 C,0,1.1661501427,0.7423523701,0.6929165758 C,0,-1.216019022,0.6205798776,-0.1778925008 C,0,-1.3144685668,-0.7487059244,0.0629866661 C,0,0.9993737304,-0.3487433932,-0.288752964 H,0,2.0686108818,1.2832730402,0.9043386453 H,0,-2.0258037705,1.3232339743,-0.1563603621 H,0,-2.2284776777,-1.2572510998,0.3079444542 H,0,1.8152395288,-0.6006806856,-0.9461501169 H,0,0.133527736,-2.4040193984,0.1632302608 Recover connectivity data from disk. 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= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 3 09:59:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0776 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.4771 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.4984 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3938 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4985 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.0723 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4772 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3938 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.0724 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0776 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 119.5303 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 119.6332 calculate D2E/DX2 analytically ! ! A3 A(4,2,5) 117.1599 calculate D2E/DX2 analytically ! ! A4 A(6,3,7) 110.3019 calculate D2E/DX2 analytically ! ! A5 A(6,3,12) 125.9293 calculate D2E/DX2 analytically ! ! A6 A(7,3,12) 123.6924 calculate D2E/DX2 analytically ! ! A7 A(2,4,7) 64.2386 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 126.7537 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 126.7388 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 110.2825 calculate D2E/DX2 analytically ! ! A11 A(2,5,9) 123.7039 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 125.9384 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 111.2166 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 124.3735 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 124.3726 calculate D2E/DX2 analytically ! ! A16 A(3,7,4) 117.1509 calculate D2E/DX2 analytically ! ! A17 A(3,7,11) 119.6148 calculate D2E/DX2 analytically ! ! A18 A(4,7,11) 119.5131 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,7) -111.5922 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,8) 6.3481 calculate D2E/DX2 analytically ! ! D3 D(5,2,4,7) 90.0793 calculate D2E/DX2 analytically ! ! D4 D(5,2,4,8) -151.9804 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,6) 141.6612 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,9) -41.328 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -60.0336 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,9) 116.9773 calculate D2E/DX2 analytically ! ! D9 D(7,3,6,5) 1.4063 calculate D2E/DX2 analytically ! ! D10 D(7,3,6,10) -176.4521 calculate D2E/DX2 analytically ! ! D11 D(12,3,6,5) 178.3097 calculate D2E/DX2 analytically ! ! D12 D(12,3,6,10) 0.4513 calculate D2E/DX2 analytically ! ! D13 D(6,3,7,4) 60.0011 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,11) -141.8227 calculate D2E/DX2 analytically ! ! D15 D(12,3,7,4) -116.9852 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,11) 41.191 calculate D2E/DX2 analytically ! ! D17 D(2,4,7,3) -90.04 calculate D2E/DX2 analytically ! ! D18 D(2,4,7,11) 111.7607 calculate D2E/DX2 analytically ! ! D19 D(8,4,7,3) 151.9987 calculate D2E/DX2 analytically ! ! D20 D(8,4,7,11) -6.2006 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,3) -1.3994 calculate D2E/DX2 analytically ! ! D22 D(2,5,6,10) 176.459 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,3) -178.328 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) -0.4696 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:59:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.453948 1.747802 -1.149419 2 6 0 0.213910 1.006540 -0.404986 3 6 0 -0.065991 -1.364380 -0.007856 4 6 0 1.166150 0.742352 0.692917 5 6 0 -1.216019 0.620580 -0.177893 6 6 0 -1.314469 -0.748706 0.062987 7 6 0 0.999374 -0.348743 -0.288753 8 1 0 2.068611 1.283273 0.904339 9 1 0 -2.025804 1.323234 -0.156360 10 1 0 -2.228478 -1.257251 0.307944 11 1 0 1.815240 -0.600681 -0.946150 12 1 0 0.133528 -2.404019 0.163230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077622 0.000000 3 C 3.355470 2.420190 0.000000 4 C 2.216385 1.477141 2.539208 0.000000 5 C 2.236802 1.498410 2.300336 2.539265 0.000000 6 C 3.290863 2.373990 1.393833 2.962015 1.393793 7 C 2.331038 1.570750 1.498474 1.477152 2.420711 8 H 2.653459 2.287100 3.521178 1.073187 3.521247 9 H 2.704735 2.275616 3.329593 3.353694 1.072352 10 H 4.283650 3.405624 2.188048 3.958550 2.188003 11 H 2.722095 2.332440 2.236663 2.216212 3.357116 12 H 4.366158 3.458503 1.072347 3.353585 3.329541 6 7 8 9 10 6 C 0.000000 7 C 2.374354 0.000000 8 H 4.035101 2.286966 0.000000 9 H 2.201601 3.459008 4.229765 0.000000 10 H 1.074260 3.405945 5.027417 2.629745 0.000000 11 H 3.291708 1.077627 2.652883 4.367932 4.284330 12 H 2.201546 2.275552 4.229647 4.319406 2.629656 11 12 11 H 0.000000 12 H 2.703869 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 7.0759797 4.8084767 3.3019101 Leave Link 202 at Fri Apr 3 09:59:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.7705498558 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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 3 09:59:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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 1.620D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 09:59:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:59:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_631g_freq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:59:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:59:51 2009, MaxMem= 157286400 cpu: 3.0 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 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 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.592122 ITN= 1 MaxIt= 64 E= -230.5921219803 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5921219877 DE=-7.38D-09 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5921219906 ( 110) 0.6051034 ( 135)-0.6049072 ( 124)-0.4256553 ( 147)-0.2282393 ( 146)-0.0900775 ( 162) 0.0900542 ( 11)-0.0668024 ( 29) 0.0667805 ( 156) 0.0633661 ( 19) 0.0469912 ( 41) 0.0265898 ( 102) 0.0184730 ( 42)-0.0147150 ( 116) 0.0142716 ( 129)-0.0138444 ( 12)-0.0114779 ( 87)-0.0114163 ( 33)-0.0113356 ( 62) 0.0113317 ( 123) 0.0112996 ( 31) 0.0101243 ( 60)-0.0101215 ( 28) 0.0091201 ( 140)-0.0085742 ( 47) 0.0079740 ( 157)-0.0077513 ( 45)-0.0071221 ( 6) 0.0071075 ( 134) 0.0069986 ( 73) 0.0069617 ( 163)-0.0048013 ( 56)-0.0043137 ( 36) 0.0041633 ( 119) 0.0040867 ( 172)-0.0036644 ( 154)-0.0036261 ( 78)-0.0036201 ( 120)-0.0036190 ( 26)-0.0033854 ( 58) 0.0033544 ( 145) 0.0031927 ( 107) 0.0031330 ( 137) 0.0031194 ( 138)-0.0028385 ( 24)-0.0025814 ( 106)-0.0025378 ( 52) 0.0024973 ( 122)-0.0023432 ( 160)-0.0022478 ( 39) 0.0021627 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999860D+00 2 -0.785031D-03 0.999641D+00 3 -0.131219D-05 0.178820D-05 0.271732D-01 4 0.113136D-04 0.587424D-05 -0.598188D-06 0.190508D+01 5 0.506490D-05 0.317209D-05 0.130788D-06 0.119086D-05 0.947392D-01 6 -0.182718D-04 -0.709507D-05 -0.354468D-05 -0.579855D-06 -0.392000D-05 6 6 0.197351D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:03:00 2009, MaxMem= 157286400 cpu: 184.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri Apr 3 10:03:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 10:03:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. Leave Link 1003 at Fri Apr 3 10:03:39 2009, MaxMem= 157286400 cpu: 33.3 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 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 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3PY 0.29726 41 3PZ 0.27096 42 4XX 0.01897 43 4YY 0.00565 44 4ZZ 0.00560 45 4XY 0.01053 46 4XZ 0.00843 47 4YZ 0.01134 48 5 C 1S 1.99656 49 2S 0.66524 50 2PX 0.69178 51 2PY 0.72718 52 2PZ 0.55852 53 3S 0.51632 54 3PX 0.26773 55 3PY 0.25106 56 3PZ 0.42341 57 4XX 0.02631 58 4YY 0.02569 59 4ZZ -0.01635 60 4XY 0.01634 61 4XZ 0.00298 62 4YZ 0.00535 63 6 C 1S 1.99655 64 2S 0.66643 65 2PX 0.72741 66 2PY 0.72504 67 2PZ 0.55942 68 3S 0.49975 69 3PX 0.29060 70 3PY 0.22259 71 3PZ 0.44725 72 4XX 0.02914 73 4YY 0.01968 74 4ZZ -0.01587 75 4XY 0.01526 76 4XZ 0.00556 77 4YZ 0.00711 78 7 C 1S 1.99677 79 2S 0.63525 80 2PX 0.70867 81 2PY 0.64257 82 2PZ 0.69007 83 3S 0.57506 84 3PX 0.35658 85 3PY 0.19694 86 3PZ 0.36718 87 4XX 0.01674 88 4YY 0.01623 89 4ZZ 0.00483 90 4XY 0.01509 91 4XZ 0.01248 92 4YZ 0.01208 93 8 H 1S 0.52257 94 2S 0.29708 95 9 H 1S 0.52564 96 2S 0.27809 97 10 H 1S 0.52788 98 2S 0.27811 99 11 H 1S 0.52662 100 2S 0.28054 101 12 H 1S 0.52566 102 2S 0.27813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487298 0.384193 0.003120 -0.026162 -0.024812 0.002140 2 C 0.384193 5.199549 -0.065551 0.233375 0.373068 -0.065767 3 C 0.003120 -0.065551 5.092724 -0.037622 -0.084476 0.542114 4 C -0.026162 0.233375 -0.037622 5.435431 -0.037584 -0.004788 5 C -0.024812 0.373068 -0.084476 -0.037584 5.092704 0.542098 6 C 0.002140 -0.065767 0.542114 -0.004788 0.542098 4.920389 7 C -0.013384 0.252786 0.373068 0.233404 -0.065439 -0.065685 8 H -0.001872 -0.026741 0.001759 0.376302 0.001757 0.000101 9 H -0.000523 -0.032154 0.003067 0.000950 0.384602 -0.028719 10 H -0.000088 0.003947 -0.029965 -0.000557 -0.029973 0.380628 11 H -0.002714 -0.013253 -0.024817 -0.026217 0.003106 0.002137 12 H -0.000028 0.002983 0.384581 0.000948 0.003066 -0.028728 7 8 9 10 11 12 1 H -0.013384 -0.001872 -0.000523 -0.000088 -0.002714 -0.000028 2 C 0.252786 -0.026741 -0.032154 0.003947 -0.013253 0.002983 3 C 0.373068 0.001759 0.003067 -0.029965 -0.024817 0.384581 4 C 0.233404 0.376302 0.000950 -0.000557 -0.026217 0.000948 5 C -0.065439 0.001757 0.384602 -0.029973 0.003106 0.003066 6 C -0.065685 0.000101 -0.028719 0.380628 0.002137 -0.028728 7 C 5.199623 -0.026747 0.002971 0.003944 0.384202 -0.032180 8 H -0.026747 0.496944 0.000003 0.000010 -0.001872 0.000003 9 H 0.002971 0.000003 0.473877 -0.000234 -0.000028 -0.000088 10 H 0.003944 0.000010 -0.000234 0.478603 -0.000088 -0.000233 11 H 0.384202 -0.001872 -0.000028 -0.000088 0.487226 -0.000521 12 H -0.032180 0.000003 -0.000088 -0.000233 -0.000521 0.473987 Mulliken atomic charges: 1 1 H 0.192831 2 C -0.246435 3 C -0.158000 4 C -0.147479 5 C -0.158117 6 C -0.195921 7 C -0.246563 8 H 0.180354 9 H 0.196276 10 H 0.194006 11 H 0.192839 12 H 0.196210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.053604 3 C 0.038210 4 C 0.032875 5 C 0.038159 6 C -0.001915 7 C -0.053724 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 432.3501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2493 Y= 0.1015 Z= -0.4942 Tot= 0.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5276 YY= -33.2535 ZZ= -38.0618 XY= 0.4069 XZ= -1.1059 YZ= -1.0440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0867 YY= 1.3608 ZZ= -3.4475 XY= 0.4069 XZ= -1.1059 YZ= -1.0440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3406 YYY= -2.2030 ZZZ= 2.1098 XYY= 0.7513 XXY= 2.4907 XXZ= 1.7481 XZZ= 2.8910 YZZ= 1.7228 YYZ= 0.5034 XYZ= 1.8633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.3456 YYYY= -223.4600 ZZZZ= -80.4650 XXXY= -15.4580 XXXZ= -10.6041 YYYX= -22.1838 YYYZ= -4.2528 ZZZX= -9.5720 ZZZY= 0.2253 XXYY= -77.7003 XXZZ= -61.1415 YYZZ= -52.7616 XXYZ= 1.9586 YYXZ= -3.2055 ZZXY= -6.7154 N-N= 2.067705498558D+02 E-N=-1.901097090781D+03 KE= 4.609391751456D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00520 2 O 0.00000 16.00879 3 O 0.00000 16.00320 4 O 0.00000 16.01505 5 O 0.00000 16.00512 6 O 0.00000 16.00080 7 O 0.00000 1.40424 8 O 0.00000 1.50031 9 O 0.00000 1.48090 10 O 0.00000 1.35585 11 O 0.00000 1.34193 12 O 0.00000 1.21749 13 O 0.00000 0.95241 14 O 0.00000 1.10781 15 O 0.00000 1.31250 16 O 0.00000 1.29947 17 O 0.00000 1.26708 18 O 0.00000 1.31382 19 O 0.00000 1.31067 20 O 0.00000 1.28354 21 O 0.00000 2.86143 22 V 0.00000 1.01314 23 V 0.00000 1.82895 24 V 0.00000 1.27234 25 V 0.00000 0.80248 26 V 0.00000 1.07133 27 V 0.00000 2.46906 28 V 0.00000 1.09079 29 V 0.00000 1.31567 30 V 0.00000 2.78047 31 V 0.00000 1.14374 32 V 0.00000 0.95989 33 V 0.00000 1.18445 34 V 0.00000 0.81578 35 V 0.00000 1.23763 36 V 0.00000 2.09069 37 V 0.00000 1.99355 38 V 0.00000 1.58581 39 V 0.00000 2.52481 40 V 0.00000 2.82143 41 V 0.00000 1.68917 42 V 0.00000 2.29351 43 V 0.00000 1.88205 44 V 0.00000 2.23315 45 V 0.00000 2.54449 46 V 0.00000 2.32487 47 V 0.00000 1.33049 48 V 0.00000 2.55184 49 V 0.00000 2.22545 50 V 0.00000 2.25811 51 V 0.00000 2.47812 52 V 0.00000 2.68214 53 V 0.00000 1.68385 54 V 0.00000 2.38615 55 V 0.00000 2.35016 56 V 0.00000 2.37444 57 V 0.00000 2.84094 58 V 0.00000 2.24264 59 V 0.00000 2.55042 60 V 0.00000 2.04220 61 V 0.00000 2.36356 62 V 0.00000 2.61011 63 V 0.00000 1.33604 64 V 0.00000 2.42148 65 V 0.00000 0.85936 66 V 0.00000 1.93482 67 V 0.00000 3.31915 68 V 0.00000 10.16137 69 V 0.00000 10.31340 70 V 0.00000 3.19262 71 V 0.00000 3.18141 72 V 0.00000 2.83077 73 V 0.00000 10.17132 74 V 0.00000 2.84909 75 V 0.00000 3.30587 76 V 0.00000 2.91478 77 V 0.00000 2.65083 78 V 0.00000 3.72851 79 V 0.00000 10.46584 80 V 0.00000 4.51568 81 V 0.00000 3.68825 82 V 0.00000 3.60864 83 V 0.00000 3.39419 84 V 0.00000 3.98844 85 V 0.00000 3.51970 86 V 0.00000 4.36579 87 V 0.00000 3.80152 88 V 0.00000 3.80506 89 V 0.00000 4.28917 90 V 0.00000 4.32294 91 V 0.00000 10.35473 92 V 0.00000 3.36688 93 V 0.00000 3.43734 94 V 0.00000 10.18443 95 V 0.00000 4.36490 96 V 0.00000 4.11269 97 V 0.00000 4.29244 98 V 0.00000 4.77015 99 V 0.00000 3.31294 100 V 0.00000 3.65336 101 V 0.00000 3.21306 102 V 0.00000 2.59196 Total kinetic energy from orbitals= 2.340952011114D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 10:03:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:03:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 452195 TIMES. Leave Link 702 at Fri Apr 3 10:03:48 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. 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= 925941 KCalc= 225 KAssym= 575493 Leave Link 703 at Fri Apr 3 10:04:16 2009, MaxMem= 157286400 cpu: 25.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -242.4766 -7.9495 -3.9917 0.0008 0.0008 0.0011 Low frequencies --- 6.3819 347.7390 524.7518 ****** 1 imaginary frequencies (negative Signs) ****** 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 A A A Frequencies -- -242.4766 347.7390 524.7518 Red. masses -- 2.1934 2.8813 1.5292 Frc consts -- 0.0760 0.2053 0.2481 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 -0.31 -0.13 -0.07 0.00 0.01 -0.05 -0.07 2 6 0.07 -0.02 -0.12 -0.03 0.01 0.11 0.01 -0.03 -0.05 3 6 -0.03 -0.07 -0.12 -0.04 0.00 0.09 0.02 0.01 0.08 4 6 -0.09 0.15 -0.01 0.22 0.12 -0.08 -0.03 -0.02 -0.01 5 6 0.06 0.01 0.12 -0.03 -0.02 0.09 0.02 0.02 0.08 6 6 0.00 0.00 0.00 -0.09 -0.07 -0.21 -0.01 -0.02 -0.16 7 6 -0.02 -0.06 0.13 -0.02 -0.02 0.11 -0.02 0.02 -0.05 8 1 -0.09 0.16 -0.01 0.33 0.14 -0.58 -0.09 -0.03 0.24 9 1 0.13 0.08 0.52 -0.06 -0.05 -0.11 0.10 0.10 0.64 10 1 -0.02 0.03 0.00 -0.14 -0.12 -0.50 0.01 0.00 -0.06 11 1 0.14 -0.05 0.33 -0.12 -0.08 0.00 -0.03 0.02 -0.08 12 1 -0.10 -0.14 -0.52 -0.07 -0.04 -0.11 0.09 0.12 0.64 4 5 6 A A A Frequencies -- 592.2562 603.2296 724.4389 Red. masses -- 1.5855 1.8109 5.3971 Frc consts -- 0.3277 0.3883 1.6688 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.05 -0.07 -0.03 -0.04 -0.10 0.06 0.23 -0.12 2 6 0.01 -0.02 -0.02 0.01 -0.02 -0.07 0.12 0.32 0.00 3 6 -0.02 -0.04 -0.15 0.04 0.03 0.16 -0.07 -0.22 0.07 4 6 -0.02 0.04 0.00 -0.06 -0.04 -0.03 -0.01 0.04 0.01 5 6 0.03 0.02 0.15 0.04 0.04 0.16 0.23 -0.07 -0.05 6 6 -0.01 0.01 0.00 0.01 0.00 -0.05 0.07 -0.14 0.02 7 6 0.01 -0.01 0.03 -0.01 0.01 -0.07 -0.36 0.08 -0.04 8 1 -0.01 0.01 0.00 -0.16 -0.06 0.44 0.25 -0.41 0.06 9 1 -0.07 -0.08 -0.68 -0.05 -0.05 -0.52 0.08 -0.24 -0.14 10 1 -0.01 0.01 0.00 -0.04 -0.05 -0.32 -0.09 0.14 -0.01 11 1 0.06 0.02 0.07 -0.04 -0.02 -0.10 -0.29 0.12 0.04 12 1 0.05 0.11 0.66 -0.03 -0.09 -0.53 0.18 -0.16 0.16 7 8 9 A A A Frequencies -- 727.0279 855.6918 859.8045 Red. masses -- 3.0711 2.0541 2.1411 Frc consts -- 0.9564 0.8861 0.9326 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.48 0.26 -0.09 0.42 0.33 -0.11 0.13 -0.07 2 6 -0.10 0.22 0.02 0.07 -0.02 -0.07 0.04 0.14 -0.01 3 6 0.04 -0.05 0.05 -0.04 0.14 0.02 -0.09 0.02 -0.03 4 6 -0.14 -0.09 -0.15 -0.06 -0.03 0.05 0.10 0.05 -0.09 5 6 -0.01 0.06 0.04 0.10 -0.10 0.04 -0.03 -0.09 -0.02 6 6 0.10 0.04 -0.06 -0.14 -0.08 0.02 -0.13 -0.07 0.06 7 6 0.11 -0.19 0.06 0.02 0.06 -0.08 0.14 -0.03 0.01 8 1 -0.09 -0.11 -0.33 0.05 0.00 -0.45 -0.10 0.00 0.85 9 1 -0.11 -0.05 0.06 0.22 0.03 -0.02 -0.04 -0.10 0.10 10 1 0.10 0.07 0.00 -0.14 -0.08 -0.01 -0.15 -0.10 -0.10 11 1 0.29 -0.33 0.34 0.29 -0.24 0.38 0.07 -0.18 -0.03 12 1 -0.09 -0.07 0.08 0.13 0.17 -0.03 -0.10 0.03 0.09 10 11 12 A A A Frequencies -- 862.0058 925.3890 1034.6219 Red. masses -- 1.9153 1.2372 1.7493 Frc consts -- 0.8385 0.6242 1.1033 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 0.31 -0.02 0.01 0.02 0.39 0.02 0.12 2 6 -0.01 -0.05 0.11 -0.01 -0.02 -0.01 0.10 0.02 0.04 3 6 -0.04 -0.12 0.03 0.01 -0.01 -0.02 -0.05 0.08 -0.01 4 6 -0.06 0.10 -0.01 -0.02 -0.01 0.00 -0.02 0.03 0.00 5 6 0.13 -0.03 -0.02 0.00 0.01 -0.02 -0.05 0.09 0.00 6 6 -0.03 0.05 0.00 0.05 0.04 0.12 0.07 -0.12 0.01 7 6 0.06 -0.04 -0.10 -0.02 0.00 -0.01 -0.07 -0.08 -0.03 8 1 -0.35 0.59 -0.03 0.00 -0.01 -0.07 -0.25 0.43 -0.04 9 1 0.21 0.07 -0.03 0.02 0.03 0.16 -0.06 0.08 -0.05 10 1 -0.15 0.26 -0.02 -0.13 -0.15 -0.94 0.28 -0.49 0.04 11 1 -0.09 0.10 -0.34 0.00 -0.02 0.02 -0.20 -0.35 -0.09 12 1 -0.17 -0.15 0.04 0.03 0.02 0.16 -0.05 0.10 0.04 13 14 15 A A A Frequencies -- 1049.0318 1124.3258 1125.5111 Red. masses -- 3.0655 1.3978 1.5853 Frc consts -- 1.9876 1.0411 1.1832 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.35 -0.26 -0.26 0.17 0.10 0.46 -0.31 -0.27 2 6 -0.10 0.00 0.12 -0.05 -0.03 -0.03 0.06 0.10 0.00 3 6 0.03 0.23 -0.06 -0.08 -0.01 0.01 -0.01 0.00 0.02 4 6 -0.08 -0.06 -0.13 -0.02 0.03 0.00 -0.09 -0.06 0.00 5 6 0.21 -0.09 -0.03 0.05 0.07 -0.02 -0.01 0.00 0.02 6 6 0.00 0.00 0.00 0.05 -0.09 0.01 -0.09 -0.05 0.03 7 6 -0.06 -0.07 0.13 0.05 0.03 0.04 0.12 0.01 0.01 8 1 -0.14 -0.07 0.09 0.18 -0.32 0.03 -0.01 -0.04 -0.40 9 1 0.37 0.07 -0.02 0.29 0.34 -0.06 -0.05 -0.05 0.02 10 1 0.01 0.01 0.01 0.23 -0.39 0.03 -0.11 -0.07 -0.06 11 1 -0.40 -0.07 -0.28 -0.01 0.29 -0.14 -0.01 0.51 -0.34 12 1 0.25 0.28 -0.04 -0.45 -0.08 0.04 -0.06 -0.02 0.02 16 17 18 A A A Frequencies -- 1155.8518 1155.9168 1190.6965 Red. masses -- 1.5361 1.6206 2.0955 Frc consts -- 1.2092 1.2758 1.7504 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.46 -0.37 0.07 0.18 0.19 0.10 0.12 0.25 2 6 0.00 0.02 0.15 -0.01 -0.01 -0.02 0.10 -0.06 0.07 3 6 0.02 -0.02 0.02 0.09 -0.09 -0.01 0.06 0.03 0.00 4 6 -0.02 0.03 -0.02 0.01 -0.02 -0.05 -0.11 0.19 -0.02 5 6 -0.01 0.04 -0.03 -0.03 0.12 -0.01 -0.06 -0.03 0.00 6 6 -0.03 -0.02 0.01 -0.11 -0.06 0.03 -0.02 0.04 0.00 7 6 -0.01 -0.01 -0.14 -0.01 0.00 0.07 0.01 -0.12 -0.05 8 1 0.03 -0.08 0.03 -0.05 0.01 0.08 0.42 -0.72 0.06 9 1 0.22 0.31 -0.09 0.28 0.50 -0.10 -0.09 -0.06 0.01 10 1 0.02 -0.13 0.02 -0.14 -0.03 0.03 -0.02 0.03 0.00 11 1 0.46 -0.05 0.45 -0.11 0.03 -0.07 -0.14 -0.05 -0.26 12 1 0.01 -0.03 0.02 0.69 0.00 -0.08 0.10 0.04 -0.01 19 20 21 A A A Frequencies -- 1279.4777 1365.2561 1406.0532 Red. masses -- 1.8855 1.7457 1.5740 Frc consts -- 1.8186 1.9171 1.8334 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.07 -0.40 0.53 -0.21 0.05 -0.38 0.01 -0.04 2 6 -0.04 0.09 -0.07 -0.13 -0.03 0.01 0.02 -0.05 0.02 3 6 0.02 -0.01 0.00 -0.08 -0.01 -0.01 -0.14 0.02 0.02 4 6 0.01 0.02 0.22 -0.02 0.04 0.00 0.00 0.01 0.00 5 6 0.00 0.03 0.00 0.05 0.06 0.01 0.05 0.12 -0.03 6 6 -0.02 -0.01 0.00 0.06 -0.11 0.01 0.03 -0.06 0.00 7 6 0.07 -0.09 -0.06 0.09 0.10 -0.02 0.03 -0.05 -0.01 8 1 0.12 0.05 -0.19 0.13 -0.23 0.02 0.00 0.00 0.00 9 1 0.07 0.11 -0.02 -0.04 -0.05 0.04 -0.40 -0.40 0.11 10 1 -0.02 -0.01 -0.01 -0.22 0.38 -0.03 -0.02 0.03 0.00 11 1 -0.28 -0.45 -0.37 -0.08 -0.57 0.02 0.18 0.34 0.02 12 1 0.13 0.00 -0.01 0.07 0.01 -0.04 0.55 0.14 -0.09 22 23 24 A A A Frequencies -- 1488.3506 1494.3995 1574.3790 Red. masses -- 1.5820 2.6226 2.5223 Frc consts -- 2.0648 3.4507 3.6835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.08 0.02 -0.60 -0.04 -0.17 -0.16 0.02 0.03 2 6 -0.06 0.00 0.00 0.21 -0.04 0.09 -0.01 -0.04 0.01 3 6 -0.03 -0.08 0.01 -0.03 -0.07 0.00 0.22 0.01 -0.03 4 6 -0.01 0.01 0.00 -0.10 -0.07 -0.10 0.00 0.00 -0.01 5 6 0.09 -0.01 0.00 -0.08 0.01 -0.01 0.12 0.18 -0.05 6 6 -0.08 0.15 -0.01 0.03 0.01 -0.01 -0.16 -0.09 0.04 7 6 0.03 0.05 -0.01 0.06 0.21 0.07 -0.04 0.01 0.01 8 1 0.04 -0.07 0.01 -0.12 -0.08 -0.17 -0.01 -0.01 0.01 9 1 -0.10 -0.25 0.06 -0.09 0.01 0.00 -0.42 -0.43 0.12 10 1 0.41 -0.71 0.06 0.03 0.03 0.05 -0.19 -0.11 0.04 11 1 -0.04 -0.24 0.00 -0.32 -0.52 -0.13 -0.07 -0.14 0.05 12 1 0.27 -0.04 -0.04 -0.04 -0.08 0.01 -0.59 -0.14 0.09 25 26 27 A A A Frequencies -- 3323.8590 3329.4710 3380.8932 Red. masses -- 1.0885 1.0886 1.0888 Frc consts -- 7.0854 7.1098 7.3324 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.48 0.49 0.16 0.48 -0.48 -0.01 -0.01 0.01 2 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 7 6 -0.05 0.01 0.04 -0.05 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.14 -0.08 -0.03 0.06 0.03 0.01 9 1 -0.03 0.03 0.00 0.04 -0.04 0.00 0.24 -0.21 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 -0.42 0.20 11 1 0.53 -0.16 -0.43 0.53 -0.16 -0.42 -0.01 0.00 0.01 12 1 -0.01 0.04 -0.01 -0.01 0.05 -0.01 -0.06 0.31 -0.05 28 29 30 A A A Frequencies -- 3389.4728 3403.1491 3414.8261 Red. masses -- 1.0943 1.0890 1.0994 Frc consts -- 7.4071 7.4306 7.5532 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 -0.08 -0.01 -0.03 0.03 0.02 0.04 -0.04 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.01 0.05 -0.01 4 6 -0.07 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 0.04 0.00 0.04 -0.04 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.82 0.49 0.20 0.00 0.00 0.00 0.05 0.03 0.01 9 1 0.02 -0.02 0.00 0.53 -0.46 -0.01 -0.47 0.41 0.01 10 1 0.08 0.04 -0.02 0.00 0.01 0.00 -0.38 -0.21 0.10 11 1 0.08 -0.03 -0.07 0.04 -0.01 -0.03 0.04 -0.01 -0.03 12 1 -0.01 0.03 0.00 0.13 -0.68 0.11 0.12 -0.61 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 -- 255.05178 375.32493 546.57491 X 0.86163 -0.49963 -0.08924 Y 0.50394 0.86308 0.03357 Z 0.06025 -0.07390 0.99544 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33959 0.23077 0.15847 Rotational constants (GHZ): 7.07598 4.80848 3.30191 1 imaginary frequencies ignored. Zero-point vibrational energy 261431.2 (Joules/Mol) 62.48355 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 500.32 755.00 852.12 867.91 1042.30 (Kelvin) 1046.03 1231.15 1237.07 1240.23 1331.43 1488.59 1509.32 1617.65 1619.36 1663.01 1663.10 1713.14 1840.88 1964.30 2022.99 2141.40 2150.10 2265.18 4782.29 4790.36 4864.35 4876.69 4896.37 4913.17 Zero-point correction= 0.099574 (Hartree/Particle) Thermal correction to Energy= 0.103950 Thermal correction to Enthalpy= 0.104894 Thermal correction to Gibbs Free Energy= 0.072199 Sum of electronic and zero-point Energies= -230.492548 Sum of electronic and thermal Energies= -230.488172 Sum of electronic and thermal Enthalpies= -230.487228 Sum of electronic and thermal Free Energies= -230.519923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.229 16.974 68.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.462 Vibrational 63.452 11.012 4.369 Vibration 1 0.725 1.580 1.176 Vibration 2 0.880 1.195 0.599 Vibration 3 0.950 1.048 0.463 Vibration 4 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.617500D-33 -33.209363 -76.467385 Total V=0 0.390250D+13 12.591343 28.992638 Vib (Bot) 0.278265D-45 -45.555541 -104.895510 Vib (Bot) 1 0.531346D+00 -0.274623 -0.632342 Vib (Bot) 2 0.306258D+00 -0.513912 -1.183327 Vib (Bot) 3 0.254126D+00 -0.594951 -1.369925 Vib (Bot) 4 0.246711D+00 -0.607811 -1.399537 Vib (V=0) 0.175859D+01 0.245164 0.564512 Vib (V=0) 1 0.122961D+01 0.089767 0.206696 Vib (V=0) 2 0.108634D+01 0.035966 0.082814 Vib (V=0) 3 0.106087D+01 0.025664 0.059093 Vib (V=0) 4 0.105755D+01 0.024303 0.055959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.818821D+05 4.913189 11.313036 S0 IR Spectrum 333333 1 11 1 1 1 1111 11 443333 5 44 4 3 2 1111 00 9888 77 65 5 3 108822 7 98 0 6 7 9522 43 2665 22 09 2 4 539194 4 48 6 5 9 1664 95 5206 74 32 5 8 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023872 0.000082161 0.000068895 2 6 0.000113414 0.000108361 -0.000172719 3 6 -0.000001670 -0.000011738 0.000039785 4 6 -0.000025606 0.000009333 0.000002810 5 6 0.000034625 -0.000069855 0.000002315 6 6 -0.000017116 -0.000024257 -0.000044408 7 6 -0.000069265 -0.000189144 0.000161175 8 1 0.000016717 0.000023616 -0.000007137 9 1 0.000010544 0.000005284 -0.000007684 10 1 0.000008102 0.000000906 0.000031258 11 1 -0.000042820 0.000077938 -0.000063436 12 1 -0.000003052 -0.000012605 -0.000010855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189144 RMS 0.000066419 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.770614D-01 2 0.536507D-01 0.203874D+00 3 -0.498538D-01 -0.168073D+00 0.206215D+00 4 -0.749649D-01 -0.457962D-01 0.570696D-01 0.528808D+00 5 -0.469854D-01 -0.196951D+00 0.157474D+00 0.517867D-01 0.489254D+00 6 0.506482D-01 0.151326D+00 -0.204141D+00 0.379359D-01 -0.247971D+00 7 -0.200612D-02 0.296513D-02 0.269747D-02 -0.198434D-04 0.366069D-02 8 -0.156965D-03 -0.339359D-02 -0.384615D-02 0.254991D-02 -0.357741D-01 9 -0.173885D-02 0.369528D-03 -0.133726D-02 0.196200D-01 0.206942D-01 10 0.189490D-02 0.535417D-02 0.514927D-02 -0.134930D+00 0.291552D-01 11 0.180429D-01 0.535914D-02 0.246530D-01 -0.335340D-01 -0.515886D-01 12 -0.135609D-01 -0.624731D-02 -0.191782D-01 -0.105333D+00 0.753779D-01 13 0.146604D-02 -0.743851D-03 -0.526155D-04 -0.233769D+00 -0.376523D-01 14 -0.252234D-01 -0.108192D-02 -0.471116D-03 -0.419945D-01 -0.983118D-01 15 0.201885D-01 0.165453D-02 0.306146D-02 0.704246D-02 0.187877D-01 16 -0.608905D-02 -0.626577D-03 0.277007D-03 -0.139038D-01 -0.315150D-01 17 -0.681213D-03 -0.302648D-03 -0.110515D-03 -0.209657D-01 -0.153560D-01 18 0.193416D-02 0.511135D-03 -0.297296D-03 0.595900D-02 0.545090D-02 19 -0.139455D-02 -0.128721D-01 -0.148102D-01 -0.410819D-01 0.286834D-01 20 0.310973D-02 -0.956151D-02 -0.105804D-01 0.786023D-01 -0.102212D+00 21 -0.887344D-02 0.190616D-01 0.113607D-01 0.983576D-02 -0.150893D-01 22 0.108195D-02 0.306103D-03 -0.250093D-03 -0.613830D-02 -0.955693D-02 23 -0.105203D-02 0.468678D-03 -0.755383D-03 0.114724D-01 0.845843D-02 24 0.317115D-03 0.168597D-02 0.299402D-02 -0.163506D-01 -0.781285D-02 25 0.569195D-03 -0.698843D-03 0.650153D-03 -0.121341D-01 0.192812D-01 26 0.125541D-02 0.424165D-04 0.271043D-03 -0.104252D-01 0.112024D-01 27 0.181667D-03 0.412508D-03 0.937330D-03 -0.490051D-02 -0.432120D-02 28 0.405854D-04 -0.126260D-03 -0.150172D-03 0.101539D-02 0.131300D-02 29 -0.183949D-02 -0.152376D-03 0.288217D-04 0.418883D-03 -0.591951D-02 30 -0.790847D-03 0.366324D-03 0.124981D-03 0.307621D-02 -0.473779D-03 31 0.183416D-02 -0.382451D-03 0.134560D-03 -0.112088D-01 -0.496461D-02 32 -0.148208D-03 0.234591D-02 0.210732D-02 0.785599D-02 -0.210990D-02 33 0.199482D-02 -0.113316D-02 0.994050D-03 -0.194597D-01 -0.635969D-02 34 0.506421D-03 -0.102975D-02 -0.861156D-03 -0.167291D-02 -0.320603D-02 35 0.280009D-04 -0.647409D-03 -0.697694D-03 0.293254D-04 -0.692850D-03 36 -0.446559D-03 0.665508D-04 -0.734527D-03 0.550506D-02 0.424328D-02 6 7 8 9 10 6 0.469903D+00 7 -0.136204D-02 0.576187D+00 8 -0.302528D-02 -0.751253D-01 0.757977D+00 9 -0.828345D-02 -0.429189D-01 -0.100174D+00 0.104921D+00 10 -0.125554D+00 -0.565769D-02 -0.654427D-02 -0.253393D-01 0.522864D+00 11 0.529628D-01 -0.218133D-01 -0.120374D-01 -0.566185D-02 0.174038D+00 12 -0.180327D+00 -0.216024D-03 0.270562D-02 0.826265D-02 0.178761D+00 13 0.276805D-01 0.114721D-02 0.370834D-01 -0.400028D-02 -0.214101D-01 14 0.203703D-01 0.106157D+00 -0.825348D-01 -0.606671D-02 -0.141941D-01 15 -0.547405D-01 -0.223036D-01 0.153336D-01 0.188648D-01 -0.181168D-01 16 0.793014D-02 -0.292713D+00 0.736331D-01 0.195488D-01 -0.591021D-02 17 0.993701D-02 0.986816D-02 -0.115389D+00 0.177765D-01 0.721589D-04 18 0.837926D-03 0.371293D-01 0.195005D-02 -0.461975D-01 -0.152092D-02 19 -0.114851D-01 -0.170091D+00 -0.750556D-01 0.209817D-01 -0.747120D-01 20 0.290440D-01 -0.765332D-01 -0.163333D+00 0.510583D-02 -0.595006D-01 21 -0.477555D-01 0.329659D-01 0.224374D-01 -0.532352D-01 -0.172964D-02 22 0.245762D-02 0.895550D-03 -0.316316D-04 -0.433683D-04 -0.295777D+00 23 0.371358D-03 -0.177004D-02 0.530454D-03 -0.178755D-02 -0.144181D+00 24 0.349671D-02 -0.148823D-02 0.139556D-02 -0.387977D-02 -0.395616D-01 25 -0.180449D-02 0.315839D-03 -0.278072D-02 0.156043D-02 0.322708D-03 26 -0.127546D-02 -0.160719D-02 -0.620328D-02 0.253029D-02 0.841066D-03 27 0.137490D-02 -0.406341D-03 0.365157D-02 0.517936D-02 0.199558D-02 28 0.140194D-02 -0.146786D-01 -0.188201D-01 0.576188D-02 0.823332D-04 29 0.231858D-02 0.130938D-01 0.150849D-01 -0.451724D-02 0.964830D-03 30 0.644293D-02 -0.245794D-02 -0.788401D-04 0.648343D-03 0.325209D-02 31 0.110057D-01 -0.124673D-01 0.814311D-02 0.942890D-02 0.135722D-01 32 -0.147876D-01 -0.188292D-01 0.140013D-01 0.139513D-01 0.145525D-01 33 0.138431D-01 0.838836D-03 -0.638231D-03 0.190072D-02 0.247384D-01 34 0.114524D-02 -0.809129D-01 0.571051D-01 -0.286097D-02 -0.338810D-03 35 0.730073D-03 0.599332D-01 -0.368928D+00 0.577798D-01 -0.557720D-03 36 -0.651375D-03 -0.247845D-02 0.602889D-01 -0.268432D-01 -0.207485D-02 11 12 13 14 15 11 0.359586D+00 12 0.115633D+00 0.389404D+00 13 0.470104D-02 -0.588624D-03 0.660103D+00 14 0.238517D-02 -0.180192D-02 -0.124469D+00 0.678530D+00 15 -0.181894D-01 0.959013D-02 -0.515403D-01 -0.713199D-01 0.100554D+00 16 0.197418D-03 -0.178431D-03 -0.126687D+00 -0.869255D-01 0.305576D-01 17 -0.620011D-02 0.550527D-03 -0.227884D-01 -0.276570D+00 0.363457D-01 18 -0.215448D-03 0.138507D-02 0.174052D-01 0.546663D-01 -0.511078D-01 19 0.681160D-02 0.196300D-01 -0.257241D-01 0.207452D-01 0.239633D-01 20 -0.147355D+00 -0.137813D+00 0.152214D-01 -0.104185D-01 0.830984D-02 21 -0.139443D+00 -0.144784D+00 -0.658630D-02 0.215080D-02 -0.785464D-02 22 -0.146788D+00 -0.698288D-01 -0.913700D-04 -0.116096D-02 -0.115372D-02 23 -0.139697D+00 -0.399693D-01 0.601794D-03 0.135096D-02 0.213903D-03 24 -0.224161D-01 -0.470423D-01 0.661753D-03 -0.276450D-02 -0.368518D-02 25 -0.732867D-03 0.384757D-03 -0.251819D+00 0.160234D+00 0.114105D-01 26 -0.774955D-03 0.498344D-03 0.157664D+00 -0.206346D+00 0.391787D-02 27 -0.362763D-02 -0.450375D-03 0.141047D-01 0.323113D-02 -0.185042D-01 28 0.678480D-03 -0.983487D-04 0.525967D-02 0.166515D-02 -0.896902D-03 29 -0.540845D-03 0.483037D-04 -0.306189D-01 -0.424320D-02 0.560481D-02 30 0.198969D-02 0.114368D-03 0.298594D-02 -0.135161D-02 0.349757D-04 31 -0.269592D-02 -0.947205D-02 -0.163533D-02 0.243560D-02 -0.893358D-03 32 -0.959718D-02 -0.891399D-02 -0.394628D-03 -0.318780D-02 -0.148662D-02 33 -0.918453D-02 -0.159514D-01 -0.197042D-02 0.469698D-02 -0.191303D-02 34 0.109422D-02 0.500293D-03 -0.684025D-02 0.273092D-02 0.174240D-02 35 0.460029D-03 -0.675548D-04 0.139601D-02 0.427750D-03 0.828077D-03 36 0.350029D-02 -0.102247D-02 0.190048D-02 -0.133971D-02 0.569963D-02 16 17 18 19 20 16 0.768164D+00 17 0.152431D+00 0.565831D+00 18 -0.127001D+00 -0.102951D+00 0.143906D+00 19 -0.390169D-01 -0.169880D-01 0.695275D-02 0.572954D+00 20 -0.598193D-02 0.873418D-02 0.102344D-02 0.622807D-02 0.514240D+00 21 0.104904D-01 -0.316839D-03 0.192105D-02 -0.190065D+00 0.150457D+00 22 -0.382872D-03 -0.796334D-04 -0.267813D-03 0.660253D-02 0.558975D-02 23 -0.160642D-03 -0.392209D-03 -0.687641D-04 -0.182269D-01 -0.435101D-02 24 -0.127380D-02 -0.644371D-03 0.704501D-03 -0.125163D-01 -0.899738D-02 25 0.897549D-02 -0.396277D-02 -0.689166D-03 -0.286048D-02 0.337097D-03 26 0.272675D-01 -0.845619D-02 -0.324828D-02 -0.204099D-02 0.343410D-03 27 -0.634200D-02 0.218513D-02 0.187262D-02 0.658772D-02 0.260436D-02 28 -0.296358D+00 -0.123038D+00 0.650575D-01 -0.365011D-02 0.299825D-02 29 -0.122926D+00 -0.142206D+00 0.393886D-01 0.388871D-02 -0.909407D-03 30 0.663631D-01 0.401510D-01 -0.545043D-01 -0.115551D-03 0.408768D-02 31 -0.242353D-02 -0.264166D-02 0.160850D-02 -0.230768D+00 0.524880D-01 32 -0.295689D-02 -0.383265D-02 0.166893D-02 0.526177D-01 -0.747201D-01 33 0.269166D-03 0.553149D-03 -0.422208D-03 0.157295D+00 -0.409338D-01 34 0.634516D-02 0.287735D-01 -0.656743D-02 0.974217D-02 -0.225589D-01 35 -0.243732D-02 -0.586090D-02 0.182430D-02 0.620885D-02 -0.104580D-01 36 -0.640799D-03 -0.347619D-02 0.190226D-02 -0.641817D-02 -0.230758D-02 21 22 23 24 25 21 0.400620D+00 22 0.107452D-02 0.293823D+00 23 0.160596D-02 0.152775D+00 0.132150D+00 24 0.358687D-02 0.684759D-01 0.397021D-01 0.405850D-01 25 0.100666D-02 -0.324261D-03 0.734437D-04 0.201333D-03 0.256762D+00 26 0.357910D-03 -0.508850D-04 0.411134D-04 0.843765D-04 -0.173457D+00 27 -0.498310D-03 0.541558D-03 -0.850776D-03 -0.183842D-03 -0.113458D-01 28 0.158754D-02 0.775710D-04 -0.196174D-03 0.123173D-04 0.108038D-03 29 0.131539D-02 -0.168747D-03 0.322991D-03 0.303011D-04 0.101225D-02 30 0.609229D-02 0.334578D-03 0.216570D-03 0.689099D-03 -0.611200D-03 31 0.148779D+00 0.253071D-03 0.919943D-03 0.130220D-02 -0.700154D-03 32 -0.435892D-01 -0.677093D-03 0.123144D-02 -0.375768D-03 0.668245D-03 33 -0.170626D+00 -0.906465D-03 0.456331D-03 0.307105D-02 -0.113191D-02 34 0.151436D-02 -0.197528D-04 -0.255274D-03 0.219861D-03 0.783941D-03 35 0.105258D-02 -0.157076D-03 -0.114541D-03 0.112590D-03 0.264948D-04 36 0.117242D-02 -0.433938D-03 0.865488D-03 -0.336163D-03 0.368802D-03 26 27 28 29 30 26 0.209183D+00 27 -0.242172D-02 0.118521D-01 28 -0.971383D-03 -0.347697D-03 0.308431D+00 29 0.635620D-03 -0.828347D-03 0.136987D+00 0.137094D+00 30 -0.354872D-03 -0.297079D-02 -0.716311D-01 -0.428143D-01 0.460426D-01 31 -0.266033D-03 -0.129248D-03 -0.940764D-03 0.437742D-03 -0.216241D-03 32 0.527712D-03 -0.537499D-03 -0.120062D-02 0.698456D-03 -0.103219D-02 33 -0.592100D-03 -0.699248D-03 0.253913D-04 -0.187509D-03 0.258781D-03 34 0.179111D-02 0.604368D-04 0.612221D-03 -0.125015D-02 -0.189014D-03 35 -0.195032D-03 0.502480D-03 0.710873D-03 0.135078D-03 -0.705653D-03 36 0.232610D-03 0.209051D-02 -0.722367D-03 -0.387367D-03 -0.297322D-02 31 32 33 34 35 31 0.244140D+00 32 -0.528886D-01 0.743779D-01 33 -0.162029D+00 0.528484D-01 0.168601D+00 34 0.344642D-03 0.140081D-02 0.336157D-03 0.714500D-01 35 -0.585088D-03 0.264925D-03 0.474099D-03 -0.645955D-01 0.385609D+00 36 0.480972D-03 0.146882D-03 0.942463D-03 0.495982D-02 -0.618331D-01 36 36 0.207537D-01 Leave Link 716 at Fri Apr 3 10:04:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111733 RMS 0.000037997 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 --- -0.00956 0.00773 0.01162 0.01595 0.01981 Eigenvalues --- 0.02722 0.02826 0.03569 0.04555 0.11072 Eigenvalues --- 0.11159 0.11539 0.12619 0.12675 0.14209 Eigenvalues --- 0.16482 0.18968 0.24852 0.25154 0.28447 Eigenvalues --- 0.34237 0.34801 0.39077 0.39148 0.39515 Eigenvalues --- 0.40356 0.40941 0.40965 0.41605 0.60600 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 Eigenvalue 1 out of range, new value = 0.009559 Eigenvector: 1 R1 -0.00153 R2 0.07905 R3 -0.05185 R4 -0.01654 R5 0.05204 R6 0.00204 R7 -0.07902 R8 -0.00001 R9 0.01658 R10 -0.00204 R11 0.00000 R12 0.00154 A1 -0.14424 A2 -0.02105 A3 0.19685 A4 0.03411 A5 -0.01351 A6 -0.01933 A7 -0.00004 A8 -0.00091 A9 0.00140 A10 -0.03420 A11 0.01946 A12 0.01347 A13 0.00005 A14 -0.00604 A15 0.00599 A16 -0.19716 A17 0.02088 A18 0.14426 D1 0.03625 D2 0.03812 D3 -0.04985 D4 -0.04798 D5 0.28270 D6 0.25771 D7 0.34116 D8 0.31617 D9 -0.13313 D10 -0.13340 D11 -0.10772 D12 -0.10799 D13 0.34120 D14 0.28224 D15 0.31631 D16 0.25735 D17 -0.05029 D18 0.03652 D19 -0.04891 D20 0.03790 D21 -0.13334 D22 -0.13338 D23 -0.10784 D24 -0.10788 Angle between quadratic step and forces= 49.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042598 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03641 0.00000 0.00000 -0.00001 -0.00001 2.03640 R2 2.79139 0.00000 0.00000 -0.00016 -0.00016 2.79123 R3 2.83158 0.00001 0.00000 0.00015 0.00015 2.83173 R4 2.63396 -0.00002 0.00000 -0.00002 -0.00002 2.63395 R5 2.83170 0.00000 0.00000 -0.00019 -0.00019 2.83151 R6 2.02644 0.00001 0.00000 0.00001 0.00001 2.02645 R7 2.79141 0.00005 0.00000 0.00018 0.00018 2.79159 R8 2.02803 0.00002 0.00000 0.00007 0.00007 2.02810 R9 2.63389 0.00004 0.00000 -0.00002 -0.00002 2.63387 R10 2.02645 0.00000 0.00000 0.00001 0.00001 2.02646 R11 2.03006 0.00000 0.00000 0.00000 0.00000 2.03005 R12 2.03642 -0.00001 0.00000 -0.00003 -0.00003 2.03639 A1 2.08620 0.00002 0.00000 0.00003 0.00003 2.08623 A2 2.08799 0.00004 0.00000 0.00003 0.00003 2.08803 A3 2.04483 -0.00006 0.00000 -0.00047 -0.00047 2.04435 A4 1.92513 -0.00003 0.00000 -0.00012 -0.00012 1.92501 A5 2.19788 0.00001 0.00000 0.00011 0.00011 2.19799 A6 2.15884 0.00002 0.00000 0.00005 0.00005 2.15889 A7 1.12118 0.00004 0.00000 0.00020 0.00020 1.12138 A8 2.21227 -0.00006 0.00000 -0.00042 -0.00042 2.21185 A9 2.21201 0.00005 0.00000 -0.00016 -0.00016 2.21184 A10 1.92479 0.00006 0.00000 0.00036 0.00036 1.92515 A11 2.15904 -0.00004 0.00000 -0.00024 -0.00024 2.15880 A12 2.19804 -0.00002 0.00000 -0.00011 -0.00011 2.19793 A13 1.94110 0.00001 0.00000 -0.00003 -0.00003 1.94106 A14 2.17073 -0.00001 0.00000 0.00001 0.00001 2.17074 A15 2.17071 0.00000 0.00000 0.00000 0.00000 2.17071 A16 2.04467 0.00004 0.00000 0.00054 0.00054 2.04521 A17 2.08767 0.00001 0.00000 0.00028 0.00028 2.08795 A18 2.08590 -0.00003 0.00000 -0.00030 -0.00030 2.08560 D1 -1.94765 -0.00011 0.00000 -0.00157 -0.00157 -1.94922 D2 0.11080 -0.00002 0.00000 -0.00160 -0.00160 0.10920 D3 1.57218 -0.00010 0.00000 -0.00043 -0.00043 1.57175 D4 -2.65256 -0.00001 0.00000 -0.00046 -0.00046 -2.65301 D5 2.47245 0.00005 0.00000 0.00078 0.00078 2.47324 D6 -0.72131 0.00003 0.00000 0.00098 0.00098 -0.72033 D7 -1.04778 0.00003 0.00000 -0.00036 -0.00036 -1.04814 D8 2.04164 0.00002 0.00000 -0.00017 -0.00017 2.04147 D9 0.02455 -0.00001 0.00000 0.00015 0.00015 0.02469 D10 -3.07967 0.00002 0.00000 0.00086 0.00086 -3.07881 D11 3.11209 0.00000 0.00000 0.00086 0.00087 3.11296 D12 0.00788 0.00003 0.00000 0.00158 0.00158 0.00946 D13 1.04722 -0.00002 0.00000 -0.00058 -0.00058 1.04664 D14 -2.47527 0.00003 0.00000 0.00083 0.00083 -2.47444 D15 -2.04178 -0.00002 0.00000 -0.00128 -0.00128 -2.04306 D16 0.71892 0.00003 0.00000 0.00012 0.00012 0.71904 D17 -1.57149 -0.00004 0.00000 -0.00002 -0.00002 -1.57152 D18 1.95059 -0.00010 0.00000 -0.00156 -0.00156 1.94904 D19 2.65288 0.00002 0.00000 0.00036 0.00036 2.65324 D20 -0.10822 -0.00004 0.00000 -0.00117 -0.00117 -0.10939 D21 -0.02442 0.00002 0.00000 0.00032 0.00032 -0.02411 D22 3.07979 -0.00001 0.00000 -0.00040 -0.00040 3.07939 D23 -3.11241 0.00003 0.00000 0.00012 0.00012 -3.11229 D24 -0.00820 0.00000 0.00000 -0.00060 -0.00060 -0.00879 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.057316D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0776 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4771 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4984 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3938 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4985 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0723 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4772 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0724 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0776 -DE/DX = 0.0 ! ! A1 A(1,2,4) 119.5303 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.6332 -DE/DX = 0.0 ! ! A3 A(4,2,5) 117.1599 -DE/DX = -0.0001 ! ! A4 A(6,3,7) 110.3019 -DE/DX = 0.0 ! ! A5 A(6,3,12) 125.9293 -DE/DX = 0.0 ! ! A6 A(7,3,12) 123.6924 -DE/DX = 0.0 ! ! A7 A(2,4,7) 64.2386 -DE/DX = 0.0 ! ! A8 A(2,4,8) 126.7537 -DE/DX = -0.0001 ! ! A9 A(7,4,8) 126.7388 -DE/DX = 0.0 ! ! A10 A(2,5,6) 110.2825 -DE/DX = 0.0001 ! ! A11 A(2,5,9) 123.7039 -DE/DX = 0.0 ! ! A12 A(6,5,9) 125.9384 -DE/DX = 0.0 ! ! A13 A(3,6,5) 111.2166 -DE/DX = 0.0 ! ! A14 A(3,6,10) 124.3735 -DE/DX = 0.0 ! ! A15 A(5,6,10) 124.3726 -DE/DX = 0.0 ! ! A16 A(3,7,4) 117.1509 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.6148 -DE/DX = 0.0 ! ! A18 A(4,7,11) 119.5131 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -111.5922 -DE/DX = -0.0001 ! ! D2 D(1,2,4,8) 6.3481 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 90.0793 -DE/DX = -0.0001 ! ! D4 D(5,2,4,8) -151.9804 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 141.6612 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -41.328 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -60.0336 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 116.9773 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 1.4063 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -176.4521 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) 178.3097 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.4513 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 60.0011 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -141.8227 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -116.9852 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 41.191 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -90.04 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 111.7607 -DE/DX = -0.0001 ! ! D19 D(8,4,7,3) 151.9987 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -6.2006 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -1.3994 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 176.459 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) -178.328 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.4696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:04:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\Freq\CASSCF\6-31G(d)\C6H6\ALASORO\03-Apr-2009\0\\# p CAS(6,6)/6-31G(d) freq Guess=read Geom=check Pop=Full Nosymm scfcon= 7\\S0\\0,1\H,0.453948274,1.7478016141,-1.1494192142\C,0.2139096874,1.0 065399732,-0.4049856346\C,-0.0659909441,-1.364380348,-0.0078558096\C,1 .1661501427,0.7423523701,0.6929165758\C,-1.216019022,0.6205798776,-0.1 778925008\C,-1.3144685668,-0.7487059244,0.0629866661\C,0.9993737304,-0 .3487433932,-0.288752964\H,2.0686108818,1.2832730402,0.9043386453\H,-2 .0258037705,1.3232339743,-0.1563603621\H,-2.2284776777,-1.2572510998,0 .3079444542\H,1.8152395288,-0.6006806856,-0.9461501169\H,0.133527736,- 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 4 minutes 46.5 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 10:04:21 2009.