Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450606.cx1/Gau-29037.inp -scrdir=/tmp/pbs.2450606.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 29038. 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_s0_nonpln_dist_631g_fr %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6)/6-31G(d) Guess=read freq 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 10:53:47 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_s0_nonpln_dist_631g_fr.chk Charge = 0 Multiplicity = 1 H,0,0.4742151247,1.6059335753,-1.6308712778 C,0,0.2965293095,0.8984864503,-0.845206917 C,0,-0.0900042487,-1.4473081833,-0.1466774835 C,0,0.7000166797,0.7844484355,0.528181471 C,0,-0.7994135255,0.689213709,0.1673372236 C,0,-1.2002443642,-0.7669663368,0.1774781427 C,0,0.9776910524,-0.4005645197,-0.3600241554 H,0,1.2875025804,1.3813155219,1.1974604606 H,0,-1.4737082655,1.4898688313,0.4138174124 H,0,-2.1759839182,-1.1439336342,0.4125896772 H,0,1.984350589,-0.6346987543,-0.6571359317 H,0,0.0440489863,-2.5057940951,-0.2519476221 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 10:53:49 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) 1.0721 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.436 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.545 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3419 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5104 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0721 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.5067 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0721 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5104 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0754 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0721 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0754 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 134.971 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 134.8062 calculate D2E/DX2 analytically ! ! A3 A(1,2,7) 135.392 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 63.2955 calculate D2E/DX2 analytically ! ! A5 A(5,2,7) 89.5911 calculate D2E/DX2 analytically ! ! A6 A(6,3,7) 105.5237 calculate D2E/DX2 analytically ! ! A7 A(6,3,12) 128.8836 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 125.5894 calculate D2E/DX2 analytically ! ! A9 A(2,4,8) 134.979 calculate D2E/DX2 analytically ! ! A10 A(7,4,8) 134.8205 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 109.3574 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 120.4444 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 123.3579 calculate D2E/DX2 analytically ! ! A14 A(3,6,5) 105.5229 calculate D2E/DX2 analytically ! ! A15 A(3,6,10) 128.8817 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 125.5907 calculate D2E/DX2 analytically ! ! A17 A(2,7,3) 108.3861 calculate D2E/DX2 analytically ! ! A18 A(2,7,11) 120.5983 calculate D2E/DX2 analytically ! ! A19 A(3,7,4) 109.3609 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 123.3585 calculate D2E/DX2 analytically ! ! A21 A(4,7,11) 120.4382 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,8) 1.4781 calculate D2E/DX2 analytically ! ! D2 D(5,2,4,8) -126.2929 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) 132.4196 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,9) -19.5268 calculate D2E/DX2 analytically ! ! D5 D(4,2,5,6) -99.5985 calculate D2E/DX2 analytically ! ! D6 D(4,2,5,9) 108.4552 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,6) -42.696 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,9) 165.3577 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,3) -132.8801 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 17.5497 calculate D2E/DX2 analytically ! ! D11 D(5,2,7,3) 42.1849 calculate D2E/DX2 analytically ! ! D12 D(5,2,7,11) -167.3852 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,5) -0.322 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,10) -179.5609 calculate D2E/DX2 analytically ! ! D15 D(12,3,6,5) -179.6807 calculate D2E/DX2 analytically ! ! D16 D(12,3,6,10) 1.0805 calculate D2E/DX2 analytically ! ! D17 D(6,3,7,2) -29.0048 calculate D2E/DX2 analytically ! ! D18 D(6,3,7,4) 30.6097 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,11) -178.4368 calculate D2E/DX2 analytically ! ! D20 D(12,3,7,2) 150.3813 calculate D2E/DX2 analytically ! ! D21 D(12,3,7,4) -150.0042 calculate D2E/DX2 analytically ! ! D22 D(12,3,7,11) 0.9493 calculate D2E/DX2 analytically ! ! D23 D(8,4,7,3) 132.4142 calculate D2E/DX2 analytically ! ! D24 D(8,4,7,11) -19.5285 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,3) 30.6004 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,10) -150.1282 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,3) -178.4401 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) 0.8313 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 10:53:52 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 0.474215 1.605934 -1.630871 2 6 0 0.296529 0.898486 -0.845207 3 6 0 -0.090004 -1.447308 -0.146677 4 6 0 0.700017 0.784448 0.528181 5 6 0 -0.799414 0.689214 0.167337 6 6 0 -1.200244 -0.766966 0.177478 7 6 0 0.977691 -0.400565 -0.360024 8 1 0 1.287503 1.381316 1.197460 9 1 0 -1.473708 1.489869 0.413817 10 1 0 -2.175984 -1.143934 0.412590 11 1 0 1.984351 -0.634699 -0.657136 12 1 0 0.044049 -2.505794 -0.251948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072064 0.000000 3 C 3.441433 2.477923 0.000000 4 C 2.321063 1.435967 2.461769 0.000000 5 C 2.386642 1.506696 2.273014 1.545176 0.000000 6 C 3.421198 2.461696 1.341855 2.478078 1.510374 7 C 2.427875 1.544965 1.510352 1.506741 2.150309 8 H 2.951500 2.321129 3.421307 1.072065 2.428040 9 H 2.826416 2.251359 3.294814 2.288182 1.075395 10 H 4.331404 3.444830 2.180855 3.464592 2.305542 11 H 2.872125 2.287962 2.285574 2.251326 3.190900 12 H 4.358070 3.464799 1.072121 3.444502 3.330961 6 7 8 9 10 6 C 0.000000 7 C 2.273007 0.000000 8 H 3.441564 2.386805 0.000000 9 H 2.285595 3.190913 2.872310 0.000000 10 H 1.072124 3.330945 4.357596 2.725822 0.000000 11 H 3.294802 1.075387 2.826559 4.197487 4.325739 12 H 2.180870 2.305506 4.330887 4.325755 2.687902 11 12 11 H 0.000000 12 H 2.725793 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): 7.4509730 5.2810855 3.8857613 Leave Link 202 at Fri Apr 3 10:53:54 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 214.4810427333 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 10:53:57 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 1.291D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:53:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:54:00 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_s0_nonpln_dist_631g_fr.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 10:54:02 2009, MaxMem= 157286400 cpu: 0.1 (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 10:54:08 2009, MaxMem= 157286400 cpu: 3.3 (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 -230.634695 ITN= 1 MaxIt= 64 E= -230.6346950286 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346950307 DE=-2.12D-09 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346950320 ( 110) 0.9640531 ( 135)-0.2097306 ( 70)-0.0866791 ( 67)-0.0620531 ( 68) 0.0584975 ( 146)-0.0506666 ( 69)-0.0494268 ( 11)-0.0486107 ( 129) 0.0210763 ( 105) 0.0210371 ( 103) 0.0193870 ( 170) 0.0179297 ( 93) 0.0168066 ( 57) 0.0152848 ( 126)-0.0150503 ( 98) 0.0140796 ( 6) 0.0138587 ( 100)-0.0134531 ( 116)-0.0134161 ( 107)-0.0123271 ( 149)-0.0120013 ( 31) 0.0114495 ( 162) 0.0113810 ( 101) 0.0113484 ( 123) 0.0113422 ( 29) 0.0108368 ( 56) 0.0102969 ( 113) 0.0098481 ( 3)-0.0069347 ( 55)-0.0068580 ( 175)-0.0042322 ( 163)-0.0039779 ( 84) 0.0037043 ( 161) 0.0034260 ( 102) 0.0032868 ( 36) 0.0032526 ( 40)-0.0027455 ( 60)-0.0026814 ( 22)-0.0026394 ( 158)-0.0026135 ( 160) 0.0023960 ( 35)-0.0022367 ( 115) 0.0021776 ( 64)-0.0020579 ( 63) 0.0018734 ( 71)-0.0016442 ( 82) 0.0012651 ( 52) 0.0009905 ( 59) 0.0009713 ( 119)-0.0009498 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190699D+01 2 -0.232282D-06 0.926389D-01 3 0.112494D-05 0.755167D-07 0.237229D-01 4 -0.534009D-07 0.488808D-06 0.590530D-06 0.197601D+01 5 -0.110733D-05 0.407724D-07 -0.845818D-07 -0.951086D-06 0.275417D-01 6 0.330863D-06 0.114506D-05 -0.546735D-06 -0.111026D-06 -0.113869D-06 6 6 0.197310D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:56:55 2009, MaxMem= 157286400 cpu: 164.8 (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 10:56:57 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 10:56:59 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 10:57:33 2009, MaxMem= 157286400 cpu: 31.4 (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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3S 0.57380 39 3PX 0.25429 40 3PY 0.32552 41 3PZ 0.24615 42 4XX 0.01683 43 4YY 0.00836 44 4ZZ 0.01980 45 4XY 0.00763 46 4XZ 0.01408 47 4YZ 0.01579 48 5 C 1S 1.99687 49 2S 0.63957 50 2PX 0.64805 51 2PY 0.69884 52 2PZ 0.66818 53 3S 0.59869 54 3PX 0.25393 55 3PY 0.33315 56 3PZ 0.35252 57 4XX 0.02069 58 4YY 0.02652 59 4ZZ -0.00364 60 4XY 0.01853 61 4XZ 0.01326 62 4YZ 0.00500 63 6 C 1S 1.99654 64 2S 0.66373 65 2PX 0.73412 66 2PY 0.69167 67 2PZ 0.57626 68 3S 0.49058 69 3PX 0.28733 70 3PY 0.22089 71 3PZ 0.42874 72 4XX 0.03439 73 4YY 0.01775 74 4ZZ -0.01449 75 4XY 0.01281 76 4XZ 0.00567 77 4YZ 0.00539 78 7 C 1S 1.99687 79 2S 0.63958 80 2PX 0.71057 81 2PY 0.63462 82 2PZ 0.66994 83 3S 0.59866 84 3PX 0.38363 85 3PY 0.19767 86 3PZ 0.35823 87 4XX 0.03095 88 4YY 0.01881 89 4ZZ -0.00450 90 4XY 0.01505 91 4XZ 0.00622 92 4YZ 0.01385 93 8 H 1S 0.52120 94 2S 0.28188 95 9 H 1S 0.52928 96 2S 0.27872 97 10 H 1S 0.52547 98 2S 0.28165 99 11 H 1S 0.52928 100 2S 0.27871 101 12 H 1S 0.52547 102 2S 0.28165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465866 0.373149 0.001520 -0.012375 -0.013245 0.001603 2 C 0.373149 5.312010 -0.058034 0.105444 0.283360 -0.061610 3 C 0.001520 -0.058034 4.986184 -0.061629 -0.090657 0.669127 4 C -0.012375 0.105444 -0.061629 5.312268 0.253965 -0.058051 5 C -0.013245 0.283360 -0.090657 0.253965 5.199463 0.368184 6 C 0.001603 -0.061610 0.669127 -0.058051 0.368184 4.986198 7 C -0.010418 0.254016 0.368204 0.283296 -0.087243 -0.090651 8 H -0.002451 -0.012371 0.001604 0.373137 -0.010414 0.001522 9 H -0.000332 -0.021785 0.002933 -0.017996 0.386077 -0.022393 10 H -0.000002 0.002262 -0.025063 0.001794 -0.030652 0.379574 11 H -0.000247 -0.017997 -0.022391 -0.021794 0.007656 0.002933 12 H 0.000005 0.001800 0.379575 0.002256 0.003671 -0.025063 7 8 9 10 11 12 1 H -0.010418 -0.002451 -0.000332 -0.000002 -0.000247 0.000005 2 C 0.254016 -0.012371 -0.021785 0.002262 -0.017997 0.001800 3 C 0.368204 0.001604 0.002933 -0.025063 -0.022391 0.379575 4 C 0.283296 0.373137 -0.017996 0.001794 -0.021794 0.002256 5 C -0.087243 -0.010414 0.386077 -0.030652 0.007656 0.003671 6 C -0.090651 0.001522 -0.022393 0.379574 0.002933 -0.025063 7 C 5.199419 -0.013236 0.007655 0.003671 0.386078 -0.030654 8 H -0.013236 0.465858 -0.000245 0.000005 -0.000331 -0.000002 9 H 0.007655 -0.000245 0.474164 0.000165 -0.000157 -0.000090 10 H 0.003671 0.000005 0.000165 0.475793 -0.000090 -0.000330 11 H 0.386078 -0.000331 -0.000157 -0.000090 0.474169 0.000165 12 H -0.030654 -0.000002 -0.000090 -0.000330 0.000165 0.475789 Mulliken atomic charges: 1 1 H 0.196928 2 C -0.160245 3 C -0.151375 4 C -0.160316 5 C -0.270165 6 C -0.151374 7 C -0.270138 8 H 0.196924 9 H 0.192005 10 H 0.192873 11 H 0.192007 12 H 0.192876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.036683 3 C 0.041501 4 C 0.036608 5 C -0.078160 6 C 0.041499 7 C -0.078131 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): = 396.8303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3709 Y= 0.6316 Z= -0.0555 Tot= 0.7346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9133 YY= -32.8228 ZZ= -36.8973 XY= -0.0845 XZ= -1.1155 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2978 YY= 1.3883 ZZ= -2.6862 XY= -0.0845 XZ= -1.1155 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2819 YYY= 1.5129 ZZZ= 7.8380 XYY= 0.7862 XXY= 0.7852 XXZ= 4.4128 XZZ= 2.8124 YZZ= 5.2491 YYZ= 1.7860 XYZ= 1.1730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2372 YYYY= -228.2139 ZZZZ= -96.2937 XXXY= -15.7480 XXXZ= 7.9082 YYYX= -19.5615 YYYZ= 0.9372 ZZZX= 13.7293 ZZZY= -3.2360 XXYY= -70.3954 XXZZ= -49.4665 YYZZ= -54.3522 XXYZ= 1.6332 YYXZ= 3.1407 ZZXY= -3.7432 N-N= 2.144810427333D+02 E-N=-1.932118818588D+03 KE= 4.610535050200D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00985 2 O 0.00000 16.02123 3 O 0.00000 16.01282 4 O 0.00000 16.01493 5 O 0.00000 15.99186 6 O 0.00000 16.01194 7 O 0.00000 1.40011 8 O 0.00000 1.53048 9 O 0.00000 1.40480 10 O 0.00000 1.27787 11 O 0.00000 1.33213 12 O 0.00000 1.18197 13 O 0.00000 0.97529 14 O 0.00000 1.10331 15 O 0.00000 1.24502 16 O 0.00000 1.30580 17 O 0.00000 1.31688 18 O 0.00000 1.32937 19 O 0.00000 1.13879 20 O 0.00000 1.77480 21 O 0.00000 3.06383 22 V 0.00000 1.32681 23 V 0.00000 2.83602 24 V 0.00000 1.26036 25 V 0.00000 0.79985 26 V 0.00000 0.99530 27 V 0.00000 1.90875 28 V 0.00000 1.03494 29 V 0.00000 1.05447 30 V 0.00000 2.81333 31 V 0.00000 1.28579 32 V 0.00000 0.91567 33 V 0.00000 1.13151 34 V 0.00000 0.82829 35 V 0.00000 1.31134 36 V 0.00000 1.75373 37 V 0.00000 1.40795 38 V 0.00000 1.53289 39 V 0.00000 2.68432 40 V 0.00000 2.70272 41 V 0.00000 1.76162 42 V 0.00000 2.39551 43 V 0.00000 2.11069 44 V 0.00000 2.53030 45 V 0.00000 2.21149 46 V 0.00000 2.55180 47 V 0.00000 1.19607 48 V 0.00000 2.52899 49 V 0.00000 2.04457 50 V 0.00000 2.34332 51 V 0.00000 2.58227 52 V 0.00000 2.43724 53 V 0.00000 1.45259 54 V 0.00000 2.67586 55 V 0.00000 2.25003 56 V 0.00000 2.41313 57 V 0.00000 2.84724 58 V 0.00000 2.51515 59 V 0.00000 2.69136 60 V 0.00000 2.65381 61 V 0.00000 2.15532 62 V 0.00000 2.73908 63 V 0.00000 1.42095 64 V 0.00000 2.34155 65 V 0.00000 1.00391 66 V 0.00000 1.84097 67 V 0.00000 3.26324 68 V 0.00000 10.17035 69 V 0.00000 10.50651 70 V 0.00000 3.52991 71 V 0.00000 3.35299 72 V 0.00000 3.06370 73 V 0.00000 10.17639 74 V 0.00000 2.92774 75 V 0.00000 3.05627 76 V 0.00000 2.89872 77 V 0.00000 2.94908 78 V 0.00000 3.80400 79 V 0.00000 10.64512 80 V 0.00000 4.47583 81 V 0.00000 3.63525 82 V 0.00000 4.16062 83 V 0.00000 3.46737 84 V 0.00000 4.27342 85 V 0.00000 3.54145 86 V 0.00000 4.40163 87 V 0.00000 3.82282 88 V 0.00000 3.87703 89 V 0.00000 4.14112 90 V 0.00000 4.24482 91 V 0.00000 10.19306 92 V 0.00000 3.68333 93 V 0.00000 3.41149 94 V 0.00000 10.66323 95 V 0.00000 4.27629 96 V 0.00000 4.30653 97 V 0.00000 4.37264 98 V 0.00000 4.82228 99 V 0.00000 3.58369 100 V 0.00000 3.58647 101 V 0.00000 3.07510 102 V 0.00000 2.57447 Total kinetic energy from orbitals= 2.348861357342D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 10:57:35 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 10:57:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 483632 TIMES. Leave Link 702 at Fri Apr 3 10:57:42 2009, MaxMem= 157286400 cpu: 4.6 (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= 964340 KCalc= 225 KAssym= 562294 Leave Link 703 at Fri Apr 3 10:58:10 2009, MaxMem= 157286400 cpu: 26.0 (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 --- -2.7731 0.0008 0.0009 0.0010 2.6303 3.2704 Low frequencies --- 523.0179 543.7006 618.1828 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 -- 523.0179 543.7006 618.1828 Red. masses -- 1.4809 3.8012 2.2446 Frc consts -- 0.2387 0.6620 0.5054 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.14 0.12 -0.18 0.12 0.05 0.21 0.34 0.15 2 6 0.06 0.07 0.04 -0.12 0.09 0.04 0.05 0.13 -0.06 3 6 0.00 0.00 0.01 0.07 -0.02 0.30 0.04 -0.02 0.15 4 6 -0.03 -0.08 0.05 0.13 -0.06 -0.05 -0.09 -0.12 -0.04 5 6 -0.03 0.01 -0.10 0.01 -0.01 0.06 -0.01 0.01 -0.08 6 6 0.00 0.00 0.01 -0.08 0.01 -0.30 0.05 -0.01 0.15 7 6 -0.03 0.01 -0.10 -0.02 -0.01 -0.06 -0.02 0.00 -0.08 8 1 -0.05 -0.17 0.14 0.19 -0.11 -0.06 -0.18 -0.32 0.21 9 1 -0.04 0.00 -0.11 0.06 -0.03 0.30 0.02 0.00 0.05 10 1 0.16 -0.04 0.62 -0.12 0.02 -0.46 -0.12 0.05 -0.49 11 1 -0.03 0.01 -0.11 -0.08 0.00 -0.30 0.02 -0.01 0.05 12 1 0.16 -0.04 0.62 0.11 -0.04 0.46 -0.14 0.02 -0.49 4 5 6 A A A Frequencies -- 763.9470 774.5043 817.1419 Red. masses -- 5.5545 2.2454 1.6561 Frc consts -- 1.9099 0.7936 0.6515 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.00 -0.34 -0.01 -0.30 -0.03 -0.06 -0.33 -0.34 2 6 0.14 0.33 0.08 0.03 -0.10 0.15 0.09 -0.04 -0.04 3 6 -0.13 -0.18 -0.02 0.02 0.03 0.05 -0.02 -0.02 -0.02 4 6 0.22 0.27 -0.13 0.11 0.04 0.13 -0.07 0.06 0.03 5 6 -0.01 -0.12 -0.10 -0.08 0.01 -0.12 0.10 -0.02 0.09 6 6 -0.09 -0.19 0.05 -0.01 -0.02 0.06 0.00 -0.02 0.03 7 6 -0.09 -0.05 0.11 -0.05 0.05 -0.12 -0.07 0.06 -0.10 8 1 0.16 -0.18 0.35 0.25 0.15 -0.08 -0.23 -0.16 0.38 9 1 -0.13 -0.24 -0.03 -0.18 0.03 -0.48 0.10 0.00 0.05 10 1 -0.12 -0.07 0.13 -0.08 -0.05 -0.29 -0.15 0.06 -0.45 11 1 -0.14 -0.22 0.06 -0.15 0.07 -0.48 -0.05 0.08 -0.06 12 1 -0.01 -0.16 -0.12 -0.02 0.06 -0.30 0.16 -0.04 0.45 7 8 9 A A A Frequencies -- 831.2279 863.2609 878.8035 Red. masses -- 1.3302 1.6880 4.1383 Frc consts -- 0.5415 0.7412 1.8830 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.25 0.24 0.50 0.28 0.34 0.23 -0.03 -0.03 2 6 -0.03 0.03 0.02 0.12 -0.01 -0.01 0.08 -0.03 -0.06 3 6 -0.03 0.00 -0.09 -0.02 -0.06 0.05 -0.01 0.33 0.02 4 6 0.04 -0.02 -0.02 -0.06 0.10 0.00 0.06 -0.07 -0.06 5 6 -0.05 0.00 -0.03 0.03 -0.02 0.10 -0.02 -0.14 0.02 6 6 0.02 -0.01 0.09 -0.04 -0.06 -0.04 -0.29 -0.15 0.07 7 6 0.03 -0.04 0.03 -0.04 0.00 -0.09 0.11 0.09 0.00 8 1 0.15 0.16 -0.28 -0.03 0.53 -0.42 0.13 -0.19 -0.02 9 1 -0.06 -0.02 -0.01 -0.03 -0.06 0.03 0.21 0.02 0.13 10 1 -0.15 0.02 -0.58 -0.03 -0.02 0.09 -0.18 -0.46 0.04 11 1 0.02 -0.06 0.01 -0.04 -0.05 -0.02 0.09 -0.18 0.15 12 1 0.13 -0.04 0.58 -0.01 -0.05 -0.09 0.31 0.38 -0.02 10 11 12 A A A Frequencies -- 916.1532 986.3657 1004.2131 Red. masses -- 2.0140 1.2603 2.7554 Frc consts -- 0.9960 0.7224 1.6372 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.24 -0.15 -0.36 0.26 0.14 0.25 0.02 0.05 2 6 0.03 0.00 -0.04 -0.02 -0.01 -0.03 -0.10 -0.01 -0.07 3 6 0.08 -0.01 -0.03 -0.02 -0.04 0.01 -0.06 -0.12 -0.01 4 6 0.01 -0.03 -0.03 0.00 -0.02 0.04 0.05 -0.08 0.08 5 6 -0.08 0.16 0.05 0.09 0.00 0.02 0.15 0.06 -0.14 6 6 0.05 -0.07 -0.02 -0.03 -0.03 -0.01 -0.07 -0.11 0.03 7 6 -0.18 0.00 0.07 -0.04 0.08 -0.03 -0.01 0.18 0.12 8 1 0.43 -0.32 -0.14 0.39 -0.20 -0.14 -0.10 0.22 -0.07 9 1 -0.08 0.14 0.15 -0.03 0.07 -0.52 0.44 0.16 0.34 10 1 0.13 -0.29 -0.03 -0.06 0.06 0.01 -0.14 0.07 0.07 11 1 -0.15 0.03 0.16 0.11 0.07 0.50 -0.11 0.41 -0.39 12 1 0.31 0.03 -0.06 0.08 -0.02 -0.01 0.13 -0.10 -0.06 13 14 15 A A A Frequencies -- 1057.6307 1058.4030 1114.1729 Red. masses -- 2.1312 1.4300 1.2612 Frc consts -- 1.4046 0.9438 0.9225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 -0.06 0.34 -0.20 -0.12 0.30 0.27 0.31 2 6 0.02 0.01 0.02 0.02 -0.01 -0.02 -0.04 -0.06 -0.05 3 6 -0.04 -0.10 0.01 -0.05 -0.04 0.01 -0.01 0.00 -0.01 4 6 -0.01 0.02 -0.02 0.02 -0.02 -0.01 0.03 0.05 -0.06 5 6 -0.09 0.17 0.06 -0.07 -0.10 0.01 0.01 -0.01 0.07 6 6 -0.07 -0.08 0.01 0.01 0.06 0.00 0.00 0.00 -0.01 7 6 0.18 -0.01 -0.07 0.05 0.11 -0.01 0.02 0.01 0.07 8 1 -0.03 -0.07 0.08 0.33 -0.21 -0.12 -0.06 -0.34 0.37 9 1 0.11 0.40 -0.10 -0.27 -0.32 0.18 -0.18 -0.01 -0.45 10 1 0.07 -0.51 -0.05 -0.07 0.29 0.04 0.00 0.01 0.02 11 1 0.29 0.29 0.03 0.17 0.42 0.12 -0.12 0.10 -0.46 12 1 -0.46 -0.17 0.11 -0.29 -0.08 0.08 -0.01 0.00 0.03 16 17 18 A A A Frequencies -- 1200.2331 1227.3084 1230.4092 Red. masses -- 1.3678 1.4459 1.7094 Frc consts -- 1.1609 1.2832 1.5247 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.11 0.04 0.46 -0.23 -0.14 -0.09 -0.23 -0.39 2 6 0.01 -0.01 -0.04 -0.11 0.06 0.00 0.05 0.14 -0.02 3 6 -0.04 0.07 0.01 -0.02 0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.01 0.04 0.11 -0.07 0.00 -0.10 -0.11 0.00 5 6 0.06 -0.06 -0.04 0.04 -0.01 0.03 0.05 -0.01 0.08 6 6 0.08 0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 7 6 -0.08 0.03 0.04 -0.03 0.03 -0.04 0.04 -0.03 0.08 8 1 0.13 -0.02 -0.05 -0.42 0.30 0.14 0.12 0.14 -0.42 9 1 0.05 -0.11 0.09 -0.17 -0.06 -0.37 -0.17 -0.02 -0.48 10 1 0.29 -0.59 -0.11 0.06 -0.12 -0.03 -0.02 0.00 0.01 11 1 -0.13 -0.02 -0.08 0.06 -0.13 0.40 -0.10 0.09 -0.48 12 1 -0.64 -0.01 0.16 -0.13 0.00 0.04 -0.01 0.02 0.01 19 20 21 A A A Frequencies -- 1295.3998 1324.2017 1399.9435 Red. masses -- 2.0858 1.8212 1.6774 Frc consts -- 2.0622 1.8816 1.9369 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.12 0.13 0.47 -0.22 -0.05 0.10 -0.04 0.02 2 6 0.02 -0.01 0.19 -0.15 0.05 0.05 -0.06 0.01 0.03 3 6 0.02 0.03 -0.01 0.04 0.02 -0.01 -0.06 0.02 0.02 4 6 -0.03 -0.02 -0.19 -0.11 0.11 0.05 -0.03 0.05 0.02 5 6 0.03 -0.09 -0.01 0.07 -0.04 -0.04 0.13 0.05 -0.05 6 6 0.01 0.03 0.00 0.00 -0.04 0.00 -0.04 0.04 0.02 7 6 -0.09 -0.01 0.02 0.06 -0.05 -0.04 0.02 -0.14 -0.03 8 1 -0.15 -0.01 -0.12 0.42 -0.30 -0.04 0.09 -0.06 0.02 9 1 0.50 0.34 -0.21 0.34 0.18 -0.05 -0.34 -0.42 0.13 10 1 0.04 -0.03 -0.02 -0.08 0.19 0.03 0.09 -0.37 -0.05 11 1 0.07 0.62 0.12 0.01 -0.39 0.00 0.20 0.52 0.05 12 1 -0.04 0.02 0.02 -0.20 -0.02 0.04 0.36 0.09 -0.09 22 23 24 A A A Frequencies -- 1471.1715 1529.9167 1689.9632 Red. masses -- 1.8599 2.7808 4.6495 Frc consts -- 2.3717 3.8350 7.8237 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.06 0.04 -0.08 -0.16 0.15 0.00 -0.03 0.03 2 6 0.01 -0.01 0.00 0.01 -0.07 0.20 0.00 -0.01 0.04 3 6 0.12 0.11 -0.03 -0.08 0.00 0.02 0.35 -0.16 -0.10 4 6 0.02 0.00 0.00 -0.08 -0.05 -0.19 -0.01 -0.01 -0.04 5 6 0.05 0.09 -0.01 0.11 0.13 -0.03 0.07 -0.01 -0.02 6 6 -0.03 -0.16 0.00 0.04 -0.07 -0.01 -0.30 0.24 0.09 7 6 -0.06 -0.09 0.00 0.06 0.16 0.01 -0.04 0.06 0.02 8 1 -0.10 0.07 0.04 -0.11 -0.17 -0.12 -0.02 -0.02 -0.03 9 1 -0.25 -0.17 0.09 -0.45 -0.39 0.11 -0.19 -0.27 0.03 10 1 -0.28 0.51 0.10 0.02 0.00 0.00 -0.13 -0.46 0.00 11 1 0.03 0.31 0.04 -0.12 -0.59 -0.02 -0.14 -0.30 0.02 12 1 -0.57 0.01 0.15 -0.01 0.02 0.00 -0.33 -0.33 0.07 25 26 27 A A A Frequencies -- 3366.5348 3366.8545 3397.5862 Red. masses -- 1.0921 1.0897 1.0900 Frc consts -- 7.2926 7.2778 7.4135 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 -0.10 0.00 0.00 0.00 -0.12 -0.46 0.52 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.04 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.04 5 6 -0.04 0.05 0.02 0.03 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.01 -0.02 0.06 -0.01 -0.02 0.00 0.00 0.00 8 1 0.07 0.07 0.09 0.02 0.01 0.02 0.38 0.39 0.44 9 1 0.47 -0.56 -0.17 -0.39 0.46 0.14 0.01 -0.01 -0.01 10 1 -0.09 -0.03 0.02 0.11 0.04 -0.03 -0.02 -0.01 0.01 11 1 -0.58 0.13 0.17 -0.71 0.16 0.21 0.01 0.00 -0.01 12 1 0.01 -0.07 -0.01 0.02 -0.14 -0.01 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 3401.9032 3415.3903 3425.7695 Red. masses -- 1.0885 1.1073 1.1059 Frc consts -- 7.4220 7.6103 7.6469 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.02 -0.11 -0.45 0.50 -0.02 -0.08 0.09 2 6 0.00 0.00 0.00 0.01 0.04 -0.05 0.00 0.01 -0.01 3 6 -0.01 0.06 0.01 0.00 0.01 0.00 0.01 -0.06 -0.01 4 6 0.00 0.00 0.00 0.03 0.03 0.04 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.06 -0.02 0.01 7 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 1 0.01 0.01 0.02 -0.37 -0.38 -0.42 -0.07 -0.07 -0.08 9 1 0.08 -0.10 -0.03 0.08 -0.08 -0.03 0.07 -0.08 -0.02 10 1 0.63 0.25 -0.15 -0.13 -0.05 0.03 0.62 0.24 -0.15 11 1 0.13 -0.03 -0.04 -0.11 0.03 0.03 -0.10 0.02 0.03 12 1 0.08 -0.68 -0.07 0.02 -0.14 -0.01 -0.09 0.67 0.07 ------------------- - 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 -- 242.21551 341.73679 464.44983 X 0.50460 0.83030 0.23660 Y 0.85993 -0.50774 -0.05218 Z -0.07680 -0.22979 0.97021 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35759 0.25345 0.18649 Rotational constants (GHZ): 7.45097 5.28109 3.88576 Zero-point vibrational energy 272110.4 (Joules/Mol) 65.03595 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 752.51 782.26 889.43 1099.15 1114.34 (Kelvin) 1175.68 1195.95 1242.04 1264.40 1318.14 1419.16 1444.84 1521.69 1522.80 1603.04 1726.87 1765.82 1770.28 1863.79 1905.23 2014.20 2116.69 2201.21 2431.48 4843.69 4844.15 4888.36 4894.57 4913.98 4928.91 Zero-point correction= 0.103641 (Hartree/Particle) Thermal correction to Energy= 0.107761 Thermal correction to Enthalpy= 0.108705 Thermal correction to Gibbs Free Energy= 0.076579 Sum of electronic and zero-point Energies= -230.531054 Sum of electronic and thermal Energies= -230.526934 Sum of electronic and thermal Enthalpies= -230.525990 Sum of electronic and thermal Free Energies= -230.558116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.621 16.325 67.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.156 Vibrational 65.844 10.364 3.481 Vibration 1 0.878 1.199 0.603 Vibration 2 0.899 1.153 0.557 Vibration 3 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.597535D-35 -35.223636 -81.105420 Total V=0 0.280539D+13 12.447993 28.662564 Vib (Bot) 0.314132D-47 -47.502888 -109.379442 Vib (Bot) 1 0.307765D+00 -0.511780 -1.178418 Vib (Bot) 2 0.290380D+00 -0.537033 -1.236564 Vib (Bot) 3 0.237019D+00 -0.625217 -1.439615 Vib (V=0) 0.147483D+01 0.168742 0.388542 Vib (V=0) 1 0.108713D+01 0.036281 0.083540 Vib (V=0) 2 0.107820D+01 0.032701 0.075297 Vib (V=0) 3 0.105333D+01 0.022566 0.051960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.701880D+05 4.846263 11.158932 S0 IR Spectrum 33333 1 1 1 1 11 111 1 1 1 44433 6 5 4 4 32 222 1 0 09 9888877 6 55 21096 9 3 7 0 29 320 1 5 08 1763176 1 42 65287 0 0 1 0 45 070 4 8 46 6931754 8 43 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003311 -0.000004389 -0.000003929 2 6 0.000007352 0.000032208 -0.000013930 3 6 0.000030852 -0.000013072 -0.000025859 4 6 -0.000072972 0.000005363 0.000004699 5 6 0.000034612 -0.000032021 -0.000012397 6 6 -0.000007769 0.000030240 0.000059541 7 6 -0.000002338 -0.000015172 0.000032749 8 1 0.000011069 -0.000004871 -0.000010965 9 1 0.000006066 -0.000000369 0.000000368 10 1 -0.000009236 0.000008823 -0.000011400 11 1 0.000001929 -0.000004192 -0.000005947 12 1 0.000003744 -0.000002547 -0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072972 RMS 0.000022076 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.504015D-01 2 0.366160D-01 0.196264D+00 3 -0.477835D-01 -0.180111D+00 0.234228D+00 4 -0.618899D-01 -0.331875D-01 0.478903D-01 0.348130D+00 5 -0.343638D-01 -0.203415D+00 0.165822D+00 0.180964D-01 0.484395D+00 6 0.533547D-01 0.177603D+00 -0.221364D+00 -0.708672D-01 -0.281079D+00 7 -0.202241D-02 -0.105726D-02 0.103097D-02 0.118604D-02 -0.472490D-02 8 -0.302120D-02 -0.130538D-02 -0.799483D-03 -0.202959D-02 -0.363186D-01 9 -0.629149D-03 0.191000D-02 0.178497D-02 0.139702D-01 0.142222D-01 10 0.228604D-02 0.767841D-02 0.101702D-01 -0.353458D-01 -0.934832D-02 11 0.168274D-01 0.936955D-02 0.212069D-01 -0.351447D-01 -0.427034D-01 12 -0.660289D-02 -0.566585D-02 -0.133687D-01 -0.747488D-01 0.667228D-01 13 0.633339D-02 0.172553D-02 -0.324211D-02 -0.139155D+00 0.601434D-02 14 -0.168948D-01 0.185607D-02 0.540238D-04 -0.131252D-01 -0.735231D-01 15 0.768770D-02 -0.521080D-02 -0.664408D-02 0.845912D-01 0.234597D-01 16 0.416233D-03 -0.164966D-02 -0.124698D-02 -0.218185D-01 -0.993335D-02 17 -0.363433D-03 -0.357429D-02 -0.917353D-03 -0.205700D-01 -0.154054D-01 18 0.293396D-02 -0.535845D-03 0.979714D-03 0.128563D-01 0.218395D-01 19 0.225916D-02 -0.100209D-01 -0.644369D-02 -0.716348D-01 0.248970D-01 20 0.244622D-02 -0.282057D-03 -0.384934D-02 0.691537D-01 -0.128360D+00 21 -0.104923D-01 0.974743D-02 0.512266D-03 0.662753D-02 0.343276D-01 22 0.112805D-02 0.126604D-03 -0.331546D-03 -0.382243D-02 0.336166D-02 23 -0.115885D-02 0.414919D-03 -0.199273D-02 0.125344D-01 0.124332D-01 24 0.194695D-02 0.169528D-02 0.377101D-02 -0.159892D-01 -0.229225D-01 25 0.293314D-03 -0.288757D-03 0.418965D-03 -0.756731D-02 0.825091D-02 26 0.989005D-03 0.284906D-03 0.760669D-04 -0.624494D-02 0.737728D-02 27 -0.153927D-02 0.409218D-03 0.113638D-03 0.150627D-01 -0.256698D-01 28 0.241906D-03 0.106684D-04 -0.190902D-04 0.379740D-03 0.838934D-03 29 -0.869203D-03 0.333715D-04 -0.105949D-03 -0.246093D-02 -0.317739D-02 30 0.617927D-03 0.386634D-03 0.635642D-04 0.171091D-02 0.609844D-03 31 0.263351D-03 0.332117D-03 -0.141697D-03 -0.683203D-02 -0.908994D-03 32 -0.243314D-03 0.632813D-03 0.805981D-03 0.132225D-01 0.352977D-04 33 0.585760D-03 -0.110440D-02 -0.478933D-03 -0.207598D-01 -0.361162D-03 34 0.289324D-03 -0.285273D-03 -0.301850D-03 -0.162989D-02 -0.217987D-02 35 0.359234D-04 -0.278553D-03 -0.188912D-03 -0.244008D-03 -0.133812D-02 36 -0.799686D-04 0.876926D-03 0.402699D-03 -0.344101D-03 0.302837D-02 6 7 8 9 10 6 0.715545D+00 7 0.258184D-03 0.646919D+00 8 -0.210534D-02 -0.150908D+00 0.853406D+00 9 0.331024D-02 -0.149195D+00 0.877614D-01 0.148770D+00 10 -0.117563D+00 -0.478500D-02 -0.204284D-02 -0.118150D-01 0.469632D+00 11 -0.230199D-02 -0.118232D-01 -0.365377D-01 -0.155258D-01 0.112584D+00 12 -0.329610D+00 0.306700D-02 -0.295644D-02 0.816275D-02 0.215822D+00 13 0.118467D+00 0.150208D-01 0.233310D-01 -0.133930D-02 -0.159922D+00 14 0.536071D-01 0.259226D-01 -0.451376D-01 -0.104101D-01 -0.274267D-01 15 -0.115038D+00 -0.616813D-03 -0.907042D-02 0.328628D-02 -0.145682D-01 16 0.779591D-02 -0.394388D+00 0.165936D+00 0.980763D-01 -0.244313D-01 17 0.348532D-02 0.174943D+00 -0.223740D+00 -0.553368D-01 -0.193259D-01 18 0.408387D-02 0.989505D-01 -0.526307D-01 -0.770683D-01 -0.814845D-03 19 0.107931D-01 -0.167124D+00 -0.550087D-01 0.264103D-01 -0.839833D-01 20 0.630192D-01 -0.672562D-01 -0.149482D+00 0.108411D-01 0.279821D-01 21 -0.509457D-01 0.239973D-01 0.785704D-02 -0.633886D-01 0.152332D-01 22 0.501805D-03 -0.156844D-02 -0.244350D-02 0.244694D-02 -0.159858D+00 23 0.411475D-02 -0.169952D-02 -0.142779D-02 -0.185929D-02 -0.104609D+00 24 -0.103176D-01 0.614827D-03 0.205364D-02 0.816628D-03 -0.112673D+00 25 -0.562935D-02 -0.132227D-02 -0.407718D-02 0.211470D-03 -0.643393D-02 26 -0.176742D-02 -0.120874D-02 -0.694237D-02 -0.145692D-03 -0.180670D-02 27 -0.534291D-03 0.376630D-03 0.779850D-03 0.291570D-03 -0.855649D-02 28 -0.904195D-03 -0.127537D-01 -0.150063D-01 0.337401D-02 -0.580830D-03 29 0.383705D-03 0.179227D-01 0.153332D-01 -0.393959D-02 -0.180225D-02 30 -0.236973D-02 0.460331D-02 0.437457D-02 0.236050D-02 -0.265361D-02 31 0.398899D-02 -0.846832D-02 0.969560D-02 0.241117D-02 0.507816D-02 32 -0.146235D-01 -0.195349D-01 0.153871D-01 0.650530D-02 0.183233D-01 33 0.875561D-02 0.487413D-03 -0.146075D-02 -0.257442D-02 0.271344D-01 34 -0.196187D-03 -0.706941D-01 0.355746D-01 0.160777D-01 -0.165622D-02 35 -0.335909D-03 0.394247D-01 -0.383236D+00 -0.340227D-01 -0.205993D-03 36 -0.151487D-02 0.164253D-01 -0.338033D-01 -0.257515D-01 0.284051D-03 11 12 13 14 15 11 0.452606D+00 12 0.224801D+00 0.625470D+00 13 0.146386D-01 -0.433064D-01 0.622891D+00 14 -0.533266D-01 -0.375206D-01 -0.146768D+00 0.669811D+00 15 -0.232733D-01 -0.374097D-01 -0.148781D+00 0.652009D-01 0.273021D+00 16 -0.171755D-01 0.645229D-02 -0.100445D+00 -0.187324D-01 0.104778D-01 17 -0.126187D-01 0.441215D-02 -0.307569D-01 -0.219022D+00 -0.170551D-02 18 -0.156901D-01 0.520803D-02 0.106703D-01 -0.616725D-02 -0.604927D-01 19 0.111921D-01 0.782166D-02 -0.583504D-01 0.589675D-01 0.213184D-01 20 -0.154717D+00 -0.126858D+00 0.500409D-03 -0.289735D-01 -0.245549D-02 21 -0.812111D-01 -0.889094D-01 0.174206D-01 -0.179900D-01 0.233934D-02 22 -0.103635D+00 -0.120434D+00 0.252413D-02 -0.104115D-01 -0.125308D-01 23 -0.158563D+00 -0.133168D+00 0.349075D-02 0.656533D-04 0.427560D-02 24 -0.122725D+00 -0.168237D+00 -0.445042D-03 0.839515D-02 -0.992582D-04 25 0.165179D-01 0.138000D-01 -0.183547D+00 0.142418D+00 0.495053D-01 26 0.300244D-02 0.449532D-02 0.145628D+00 -0.244481D+00 -0.552945D-01 27 0.178736D-01 0.539530D-02 0.494849D-01 -0.529309D-01 -0.629446D-01 28 0.387472D-03 0.696056D-04 0.201453D-02 0.246350D-02 -0.691057D-03 29 -0.266843D-02 0.631364D-03 -0.225176D-01 0.311809D-02 0.649603D-02 30 -0.103857D-02 -0.122988D-02 -0.233523D-02 -0.461003D-03 -0.773650D-03 31 -0.580167D-03 -0.160506D-02 -0.166973D-02 0.144884D-02 -0.922103D-04 32 -0.252744D-02 0.462601D-02 0.316044D-02 -0.913303D-02 -0.132084D-02 33 -0.477949D-03 -0.327684D-02 0.830554D-04 -0.404541D-03 -0.281601D-02 34 -0.378872D-02 -0.334835D-03 -0.569415D-02 0.213807D-02 0.369992D-02 35 -0.131501D-02 0.479130D-03 0.155286D-02 -0.125434D-02 -0.110145D-02 36 -0.163838D-02 -0.219407D-02 0.332368D-02 -0.137286D-02 0.757141D-02 16 17 18 19 20 16 0.904487D+00 17 -0.103994D-01 0.583230D+00 18 -0.209669D+00 0.309702D-01 0.161346D+00 19 -0.500902D-01 -0.961008D-02 0.139590D-01 0.761120D+00 20 -0.121851D-01 0.229481D-01 0.451444D-02 -0.696938D-01 0.531536D+00 21 0.134763D-01 0.306045D-02 0.313009D-03 -0.160089D+00 0.698384D-01 22 0.222706D-03 -0.526644D-04 -0.185826D-02 0.985815D-02 0.458586D-02 23 -0.156052D-02 -0.360788D-02 0.462861D-03 -0.156570D-01 -0.140044D-02 24 0.154144D-02 0.210022D-03 0.184055D-02 -0.858114D-03 0.176734D-02 25 0.134934D-01 -0.758183D-02 -0.476021D-02 -0.914343D-02 -0.918240D-03 26 0.216660D-01 -0.763181D-02 -0.629548D-02 -0.265924D-02 -0.137694D-02 27 -0.263071D-02 0.154944D-02 -0.151780D-02 0.124843D-02 0.690008D-05 28 -0.331647D+00 -0.103034D+00 0.761002D-01 -0.340922D-02 0.284490D-02 29 -0.106823D+00 -0.109918D+00 0.221822D-01 0.339432D-02 -0.355941D-02 30 0.766649D-01 0.214977D-01 -0.381188D-01 0.325614D-02 -0.975227D-03 31 -0.331175D-02 -0.229615D-02 0.825685D-03 -0.340363D+00 0.602690D-01 32 -0.517922D-02 -0.488909D-02 0.986550D-03 0.569053D-01 -0.801795D-01 33 0.479141D-03 0.162283D-03 0.228156D-03 0.852263D-01 -0.202197D-01 34 0.751235D-02 0.290480D-01 0.806266D-03 0.108607D-01 -0.177286D-01 35 -0.396403D-02 -0.577095D-02 0.363497D-03 0.729353D-02 -0.615418D-02 36 -0.141740D-02 -0.738787D-02 0.319833D-02 -0.264219D-02 0.437012D-02 21 22 23 24 25 21 0.273286D+00 22 0.648581D-02 0.150708D+00 23 -0.368368D-02 0.108915D+00 0.151263D+00 24 -0.690698D-02 0.126420D+00 0.131836D+00 0.178903D+00 25 0.173565D-02 0.535084D-03 -0.214970D-03 -0.828531D-03 0.192663D+00 26 0.738442D-03 0.597527D-03 0.339983D-03 -0.422394D-03 -0.157500D+00 27 -0.309881D-02 0.110012D-02 -0.719268D-04 -0.458887D-03 -0.552823D-01 28 0.329829D-02 -0.932003D-04 -0.165672D-03 0.774989D-04 -0.150784D-03 29 -0.148459D-02 -0.535455D-03 0.581309D-04 0.442952D-03 0.126396D-02 30 0.759280D-02 -0.699506D-03 -0.293176D-03 0.449072D-03 0.115062D-03 31 0.868566D-01 -0.878457D-04 0.914029D-03 0.347997D-04 0.673215D-04 32 -0.188298D-01 -0.632646D-03 0.676516D-03 -0.430539D-03 0.242501D-02 33 -0.704453D-01 -0.102331D-02 0.100551D-02 0.101876D-03 0.760953D-03 34 -0.454971D-02 0.453478D-03 -0.788576D-03 0.157980D-03 0.111274D-02 35 -0.237015D-02 0.124337D-03 -0.252419D-03 0.100073D-03 -0.294898D-03 36 -0.348555D-03 -0.772746D-04 -0.626179D-03 0.138232D-03 -0.469996D-04 26 27 28 29 30 26 0.248476D+00 27 0.589209D-01 0.591527D-01 28 -0.910457D-03 -0.687543D-05 0.346391D+00 29 0.197817D-03 -0.313373D-03 0.113024D+00 0.990619D-01 30 0.268013D-03 0.356905D-04 -0.800418D-01 -0.248230D-01 0.366969D-01 31 -0.802446D-04 0.729557D-03 -0.587195D-03 0.600895D-03 0.378620D-03 32 0.123203D-02 -0.578080D-03 -0.122976D-02 0.128415D-02 0.274641D-03 33 -0.143053D-03 0.280843D-02 0.255645D-03 -0.140034D-03 0.694579D-03 34 0.152930D-02 0.132841D-04 0.194260D-03 -0.119794D-02 -0.161675D-02 35 -0.477877D-03 0.240240D-04 0.776657D-03 0.236857D-03 0.179573D-03 36 -0.430217D-03 0.757063D-03 -0.151227D-02 0.670214D-03 -0.540107D-02 31 32 33 34 35 31 0.355941D+00 32 -0.685476D-01 0.774110D-01 33 -0.933282D-01 0.229241D-01 0.669599D-01 34 -0.300624D-04 0.133085D-02 0.986374D-04 0.592816D-01 35 -0.847310D-03 0.701207D-04 0.219763D-03 -0.436518D-01 0.399770D+00 36 -0.583140D-04 -0.339861D-03 0.429606D-04 -0.138545D-01 0.366531D-01 36 36 0.230993D-01 Leave Link 716 at Fri Apr 3 10:58:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046778 RMS 0.000013319 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 --- 0.00753 0.01010 0.01124 0.01696 0.02330 Eigenvalues --- 0.02773 0.03454 0.04381 0.07239 0.07515 Eigenvalues --- 0.08190 0.10043 0.11357 0.11728 0.16108 Eigenvalues --- 0.18674 0.22153 0.22714 0.27136 0.28651 Eigenvalues --- 0.32538 0.36427 0.40030 0.40285 0.40656 Eigenvalues --- 0.40763 0.41016 0.41071 0.57198 0.72213 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017811 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 0.00000 0.00000 0.00000 0.00000 2.02590 R2 2.71359 -0.00001 0.00000 0.00000 0.00000 2.71358 R3 2.84724 -0.00003 0.00000 0.00006 0.00006 2.84730 R4 2.91956 0.00000 0.00000 0.00010 0.00010 2.91966 R5 2.53574 0.00003 0.00000 0.00007 0.00007 2.53581 R6 2.85415 -0.00002 0.00000 -0.00003 -0.00003 2.85412 R7 2.02602 0.00000 0.00000 0.00001 0.00001 2.02602 R8 2.84733 0.00001 0.00000 -0.00001 -0.00001 2.84732 R9 2.02591 0.00000 0.00000 -0.00001 -0.00001 2.02590 R10 2.85419 -0.00002 0.00000 -0.00007 -0.00007 2.85412 R11 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 R12 2.02602 0.00000 0.00000 0.00000 0.00000 2.02603 R13 2.03219 0.00000 0.00000 0.00001 0.00001 2.03220 A1 2.35569 0.00002 0.00000 0.00008 0.00008 2.35577 A2 2.35281 0.00002 0.00000 0.00003 0.00003 2.35284 A3 2.36304 0.00000 0.00000 0.00008 0.00008 2.36311 A4 1.10472 -0.00005 0.00000 -0.00013 -0.00013 1.10459 A5 1.56366 -0.00001 0.00000 -0.00010 -0.00010 1.56356 A6 1.84174 -0.00002 0.00000 -0.00003 -0.00003 1.84171 A7 2.24944 0.00002 0.00000 0.00007 0.00007 2.24951 A8 2.19195 0.00000 0.00000 -0.00004 -0.00004 2.19191 A9 2.35583 -0.00002 0.00000 -0.00007 -0.00007 2.35576 A10 2.35306 -0.00001 0.00000 -0.00022 -0.00022 2.35285 A11 1.90865 0.00002 0.00000 0.00010 0.00010 1.90874 A12 2.10215 -0.00001 0.00000 -0.00004 -0.00004 2.10211 A13 2.15300 -0.00001 0.00000 -0.00002 -0.00002 2.15298 A14 1.84172 -0.00001 0.00000 -0.00002 -0.00002 1.84170 A15 2.24941 0.00001 0.00000 0.00010 0.00010 2.24951 A16 2.19197 -0.00001 0.00000 -0.00007 -0.00007 2.19191 A17 1.89169 0.00002 0.00000 -0.00002 -0.00002 1.89168 A18 2.10484 -0.00001 0.00000 -0.00002 -0.00002 2.10482 A19 1.90871 -0.00002 0.00000 0.00004 0.00004 1.90874 A20 2.15301 0.00000 0.00000 -0.00003 -0.00003 2.15298 A21 2.10204 0.00003 0.00000 0.00006 0.00006 2.10210 D1 0.02580 -0.00001 0.00000 -0.00036 -0.00036 0.02543 D2 -2.20423 0.00000 0.00000 -0.00030 -0.00030 -2.20453 D3 2.31116 0.00000 0.00000 0.00002 0.00002 2.31118 D4 -0.34081 0.00000 0.00000 -0.00004 -0.00004 -0.34085 D5 -1.73832 0.00000 0.00000 0.00003 0.00003 -1.73830 D6 1.89290 0.00000 0.00000 -0.00003 -0.00003 1.89287 D7 -0.74519 0.00000 0.00000 0.00001 0.00001 -0.74517 D8 2.88604 0.00000 0.00000 -0.00005 -0.00005 2.88599 D9 -2.31920 0.00000 0.00000 0.00015 0.00015 -2.31905 D10 0.30630 0.00000 0.00000 0.00002 0.00002 0.30632 D11 0.73627 0.00001 0.00000 0.00015 0.00015 0.73641 D12 -2.92142 0.00001 0.00000 0.00002 0.00002 -2.92140 D13 -0.00562 0.00001 0.00000 0.00031 0.00031 -0.00531 D14 -3.13393 0.00000 0.00000 -0.00083 -0.00083 -3.13475 D15 -3.13602 0.00001 0.00000 0.00071 0.00071 -3.13531 D16 0.01886 -0.00001 0.00000 -0.00042 -0.00042 0.01843 D17 -0.50623 -0.00001 0.00000 -0.00033 -0.00033 -0.50656 D18 0.53424 -0.00002 0.00000 -0.00035 -0.00035 0.53389 D19 -3.11431 -0.00001 0.00000 -0.00021 -0.00021 -3.11452 D20 2.62465 -0.00001 0.00000 -0.00071 -0.00071 2.62394 D21 -2.61807 -0.00001 0.00000 -0.00073 -0.00073 -2.61880 D22 0.01657 0.00000 0.00000 -0.00059 -0.00059 0.01598 D23 2.31106 0.00000 0.00000 0.00014 0.00014 2.31120 D24 -0.34084 0.00000 0.00000 0.00003 0.00003 -0.34081 D25 0.53408 0.00000 0.00000 -0.00020 -0.00020 0.53388 D26 -2.62023 0.00001 0.00000 0.00089 0.00089 -2.61934 D27 -3.11437 0.00000 0.00000 -0.00014 -0.00014 -3.11451 D28 0.01451 0.00001 0.00000 0.00095 0.00095 0.01546 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.171220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(2,4) 1.436 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5067 -DE/DX = 0.0 ! ! R4 R(2,7) 1.545 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3419 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5104 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0721 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5067 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0721 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0754 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0721 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0754 -DE/DX = 0.0 ! ! A1 A(1,2,4) 134.971 -DE/DX = 0.0 ! ! A2 A(1,2,5) 134.8062 -DE/DX = 0.0 ! ! A3 A(1,2,7) 135.392 -DE/DX = 0.0 ! ! A4 A(4,2,5) 63.2955 -DE/DX = 0.0 ! ! A5 A(5,2,7) 89.5911 -DE/DX = 0.0 ! ! A6 A(6,3,7) 105.5237 -DE/DX = 0.0 ! ! A7 A(6,3,12) 128.8836 -DE/DX = 0.0 ! ! A8 A(7,3,12) 125.5894 -DE/DX = 0.0 ! ! A9 A(2,4,8) 134.979 -DE/DX = 0.0 ! ! A10 A(7,4,8) 134.8205 -DE/DX = 0.0 ! ! A11 A(2,5,6) 109.3574 -DE/DX = 0.0 ! ! A12 A(2,5,9) 120.4444 -DE/DX = 0.0 ! ! A13 A(6,5,9) 123.3579 -DE/DX = 0.0 ! ! A14 A(3,6,5) 105.5229 -DE/DX = 0.0 ! ! A15 A(3,6,10) 128.8817 -DE/DX = 0.0 ! ! A16 A(5,6,10) 125.5907 -DE/DX = 0.0 ! ! A17 A(2,7,3) 108.3861 -DE/DX = 0.0 ! ! A18 A(2,7,11) 120.5983 -DE/DX = 0.0 ! ! A19 A(3,7,4) 109.3609 -DE/DX = 0.0 ! ! A20 A(3,7,11) 123.3585 -DE/DX = 0.0 ! ! A21 A(4,7,11) 120.4382 -DE/DX = 0.0 ! ! D1 D(1,2,4,8) 1.4781 -DE/DX = 0.0 ! ! D2 D(5,2,4,8) -126.2929 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 132.4196 -DE/DX = 0.0 ! ! D4 D(1,2,5,9) -19.5268 -DE/DX = 0.0 ! ! D5 D(4,2,5,6) -99.5985 -DE/DX = 0.0 ! ! D6 D(4,2,5,9) 108.4552 -DE/DX = 0.0 ! ! D7 D(7,2,5,6) -42.696 -DE/DX = 0.0 ! ! D8 D(7,2,5,9) 165.3577 -DE/DX = 0.0 ! ! D9 D(1,2,7,3) -132.8801 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 17.5497 -DE/DX = 0.0 ! ! D11 D(5,2,7,3) 42.1849 -DE/DX = 0.0 ! ! D12 D(5,2,7,11) -167.3852 -DE/DX = 0.0 ! ! D13 D(7,3,6,5) -0.322 -DE/DX = 0.0 ! ! D14 D(7,3,6,10) -179.5609 -DE/DX = 0.0 ! ! D15 D(12,3,6,5) -179.6807 -DE/DX = 0.0 ! ! D16 D(12,3,6,10) 1.0805 -DE/DX = 0.0 ! ! D17 D(6,3,7,2) -29.0048 -DE/DX = 0.0 ! ! D18 D(6,3,7,4) 30.6097 -DE/DX = 0.0 ! ! D19 D(6,3,7,11) -178.4368 -DE/DX = 0.0 ! ! D20 D(12,3,7,2) 150.3813 -DE/DX = 0.0 ! ! D21 D(12,3,7,4) -150.0042 -DE/DX = 0.0 ! ! D22 D(12,3,7,11) 0.9493 -DE/DX = 0.0 ! ! D23 D(8,4,7,3) 132.4142 -DE/DX = 0.0 ! ! D24 D(8,4,7,11) -19.5285 -DE/DX = 0.0 ! ! D25 D(2,5,6,3) 30.6004 -DE/DX = 0.0 ! ! D26 D(2,5,6,10) -150.1282 -DE/DX = 0.0 ! ! D27 D(9,5,6,3) -178.4401 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 25.7 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 10:58:17 2009.