Entering Gaussian System, Link 0=/usr/appli/gaussian03/g03/.g03 Initial command: /usr/appli/gaussian03/g03/l1.exe /scratch/gaussian/35725.altixa/Gau-5589.inp -scrdir=/scratch/gaussian/35725.altixa/ Entering Link 1 = /usr/appli/gaussian03/g03/l1.exe PID= 5590. 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: IA64L-G03RevE.01 11-Sep-2007 24-Aug-2009 ****************************************** %chk=clbenzen_z.chk %nproc=8 Will use up to 8 processors via shared memory. %mem=4gb ----------------------------------------- #P opt=(calcFC) UHF/6-31g(d,p) geom=check ----------------------------------------- 1/10=4,18=20,29=2,38=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Aug 24 17:11:48 2009, MaxMem= 536870912 cpu: 1.1 (Enter /usr/appli/gaussian03/g03/l101.exe) -------- clbenzen -------- Z-Matrix taken from the checkpoint file: clbenzen_z.chk Charge = 0 Multiplicity = 2 C C,1,r0 C,2,r1,1,a0 C,3,r2,2,a1,1,d0,0 C,4,r3,3,a2,2,d1,0 C,1,r4,2,a3,3,d2,0 H,1,r5,2,a4,3,d3,0 H,3,r6,2,a5,1,d4,0 H,4,r7,3,a6,2,d5,0 H,6,r8,1,a7,2,d6,0 Cl,5,r9,4,a8,3,d7,0 H,2,r10,1,a9,3,d8,0 N,2,r11,1,a10,3,d9,0 O,13,r12,2,a11,1,d10,0 O,13,r13,2,a12,1,d11,0 Variables: r0=1.50406401 r1=1.49716407 r2=1.37135329 r3=1.4157404 r4=1.37066598 r5=1.07253884 r6=1.07269224 r7=1.0733435 r8=1.07346077 r9=1.73267482 r10=1.08523985 r11=1.51862072 r12=1.18806053 r13=1.19312982 a0=114.27191123 a1=121.76785812 a2=120.61416463 a3=121.61960902 a4=117.11989996 a5=117.70117277 a6=120.09347772 a7=120.00029114 a8=119.49646301 a9=109.81472542 a10=107.96698862 a11=118.85031505 a12=115.49225992 d0=357.88250929 d1=1.41334529 d2=1.61229492 d3=181.09279074 d4=178.70317487 d5=181.34607153 d6=179.26849169 d7=179.99210677 d8=234.29961388 d9=124.21932445 d10=242.74296469 d11=63.02283892 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= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 35 1 14 16 16 AtmWgt= 34.9688527 1.0078250 14.0030740 15.9949146 15.9949146 NucSpn= 3 1 2 0 0 AtZEff= -14.2400000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 NQMom= -8.1650000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.8218740 2.7928460 0.4037610 0.0000000 0.0000000 Leave Link 101 at Mon Aug 24 17:11:48 2009, MaxMem= 536870912 cpu: 1.4 (Enter /usr/appli/gaussian03/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3707 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0725 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4972 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5186 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3714 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0727 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4157 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0733 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4161 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.7327 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0735 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1881 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.1931 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6196 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2584 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.2719 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.8147 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 107.967 calculate D2E/DX2 analytically ! ! A7 A(3,2,12) 111.1693 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 111.1525 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 101.6945 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7679 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.7012 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.5258 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6142 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.0935 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.2923 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0733 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.4965 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 119.4302 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.622 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.0003 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.3769 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 118.8503 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 115.4923 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 125.6568 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.6123 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -124.0881 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 125.8316 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.9072 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) 55.3924 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -54.6879 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.4096 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 179.2685 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.8687 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.1906 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -2.1175 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 178.7032 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) 122.869 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -56.3103 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -124.6174 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,8) 56.2032 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,14) -117.257 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,15) 63.0228 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,14) 8.8172 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,15) -170.903 calculate D2E/DX2 analytically ! ! D21 D(12,2,13,14) 127.2097 calculate D2E/DX2 analytically ! ! D22 D(12,2,13,15) -52.5104 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 1.4133 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.6539 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -179.4302 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,9) 0.5026 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0488 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 179.9921 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -179.9821 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,11) 0.0588 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.4588 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.8611 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 179.5003 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,10) -0.1798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 24 17:11:48 2009, MaxMem= 536870912 cpu: 0.5 (Enter /usr/appli/gaussian03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504064 3 6 0 1.364822 0.000000 2.119500 4 6 0 2.501930 -0.043079 1.354164 5 6 0 2.419610 -0.059390 -0.059087 6 6 0 1.166725 -0.032840 -0.718609 7 1 0 -0.954444 0.018206 -0.488921 8 1 0 1.429086 0.021495 3.190049 9 1 0 3.466620 -0.063726 1.824285 10 1 0 1.136108 -0.043852 -1.791577 11 17 0 3.874920 -0.113777 -0.997850 12 1 0 -0.595793 -0.829123 1.871938 13 7 0 -0.812368 1.194497 1.972511 14 8 0 -0.271439 2.044065 2.602684 15 8 0 -1.965450 1.183277 1.666186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504064 0.000000 3 C 2.520916 1.497164 0.000000 4 C 2.845219 2.506787 1.371353 0.000000 5 C 2.421060 2.881229 2.421228 1.415740 0.000000 6 C 1.370666 2.510498 2.845203 2.465616 1.416119 7 H 1.072539 2.209816 3.490442 3.917556 3.402208 8 H 3.495592 2.210271 1.072692 2.127355 3.397730 9 H 3.917848 3.481961 2.123386 1.073343 2.154841 10 H 2.121889 3.486246 3.918003 3.429454 2.156186 11 Cl 4.002956 4.613841 4.003924 2.724347 1.732675 12 H 2.132268 1.085240 2.143069 3.237568 3.662513 13 N 2.444906 1.518621 2.487687 3.591452 4.018122 14 O 3.320519 2.336417 2.662521 3.688705 4.330276 15 O 2.835368 2.299874 3.563194 4.643145 4.873350 6 7 8 9 10 6 C 0.000000 7 H 2.134180 0.000000 8 H 3.917831 4.383612 0.000000 9 H 3.428816 4.990335 2.454408 0.000000 10 H 1.073461 2.463975 4.990662 4.301875 0.000000 11 Cl 2.723756 4.857900 4.851690 2.851957 2.852364 12 H 3.232874 2.533822 2.561465 4.134163 4.127648 13 N 3.558834 2.731757 2.807571 4.462604 4.415703 14 O 4.172869 3.758806 2.706949 4.361395 5.064594 15 O 4.120280 2.650285 3.898048 5.575607 4.804335 11 12 13 14 15 11 Cl 0.000000 12 H 5.360474 0.000000 13 N 5.701342 2.037659 0.000000 14 O 5.900205 2.982348 1.188061 0.000000 15 O 6.548997 2.442958 1.193130 2.118410 0.000000 Stoichiometry C6H5ClNO2(2) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466883 1.286932 0.327479 2 6 0 1.223995 0.040958 0.696989 3 6 0 0.402233 -1.210167 0.667082 4 6 0 -0.936266 -1.187875 0.369536 5 6 0 -1.583382 0.029814 0.048922 6 6 0 -0.870158 1.253028 0.027652 7 1 0 1.016520 2.207866 0.316531 8 1 0 0.893074 -2.134864 0.900921 9 1 0 -1.504455 -2.098465 0.376850 10 1 0 -1.387561 2.160017 -0.221313 11 17 0 -3.275750 0.024492 -0.322595 12 1 0 1.701363 0.173309 1.662571 13 7 0 2.424020 -0.069389 -0.227117 14 8 0 2.499508 -1.001528 -0.959856 15 8 0 3.223098 0.812198 -0.138592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2402882 0.6001936 0.5473040 Leave Link 202 at Mon Aug 24 17:11:49 2009, MaxMem= 536870912 cpu: 0.4 (Enter /usr/appli/gaussian03/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 179 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 179 basis functions, 339 primitive gaussians, 179 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 571.5880906244 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Aug 24 17:11:49 2009, MaxMem= 536870912 cpu: 0.3 (Enter /usr/appli/gaussian03/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. NBasis= 179 RedAO= T NBF= 179 NBsUse= 179 1.00D-06 NBFU= 179 Leave Link 302 at Mon Aug 24 17:11:49 2009, MaxMem= 536870912 cpu: 1.8 (Enter /usr/appli/gaussian03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 24 17:11:49 2009, MaxMem= 536870912 cpu: 0.3 (Enter /usr/appli/gaussian03/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -893.669145019836 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Mon Aug 24 17:11:50 2009, MaxMem= 536870912 cpu: 1.7 (Enter /usr/appli/gaussian03/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 263416067. IEnd= 131933 IEndB= 131933 NGot= 536870912 MDV= 277239616 LenX= 277239616 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. Cycle 1 Pass 1 IDiag 1: E= -893.154268929483 DIIS: error= 9.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -893.154268929483 IErMin= 1 ErrMin= 9.89D-02 ErrMax= 9.89D-02 EMaxC= 1.00D-01 BMatC= 2.92D+00 BMatP= 2.92D+00 IDIUse=3 WtCom= 1.15D-02 WtEn= 9.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.597 Goal= None Shift= 0.000 GapD= 0.435 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.32D-03 MaxDP=1.03D-01 OVMax= 1.72D-01 Cycle 2 Pass 1 IDiag 1: E= -893.498037732950 Delta-E= -0.343768803468 Rises=F Damp=F DIIS: error= 1.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -893.498037732950 IErMin= 2 ErrMin= 1.63D-02 ErrMax= 1.63D-02 EMaxC= 1.00D-01 BMatC= 5.34D-01 BMatP= 2.92D+00 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 Coeff-Com: 0.240D+00 0.760D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.201D+00 0.799D+00 Gap= 0.441 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=6.30D-02 DE=-3.44D-01 OVMax= 6.52D-02 Cycle 3 Pass 1 IDiag 1: E= -893.597100098922 Delta-E= -0.099062365971 Rises=F Damp=F DIIS: error= 8.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -893.597100098922 IErMin= 3 ErrMin= 8.81D-03 ErrMax= 8.81D-03 EMaxC= 1.00D-01 BMatC= 7.40D-02 BMatP= 5.34D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.81D-02 Coeff-Com: -0.213D-01 0.236D+00 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.215D+00 0.804D+00 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=6.55D-04 MaxDP=2.23D-02 DE=-9.91D-02 OVMax= 4.23D-02 Cycle 4 Pass 1 IDiag 1: E= -893.614897532644 Delta-E= -0.017797433722 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -893.614897532644 IErMin= 4 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 7.16D-03 BMatP= 7.40D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: -0.116D-01 0.252D-01 0.224D+00 0.763D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.243D-01 0.216D+00 0.771D+00 Gap= 0.407 Goal= None Shift= 0.000 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=1.12D-02 DE=-1.78D-02 OVMax= 2.92D-02 Cycle 5 Pass 1 IDiag 1: E= -893.619245543071 Delta-E= -0.004348010427 Rises=F Damp=F DIIS: error= 3.01D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -893.619245543071 IErMin= 5 ErrMin= 3.01D-03 ErrMax= 3.01D-03 EMaxC= 1.00D-01 BMatC= 3.00D-03 BMatP= 7.16D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.822D-02-0.582D-01-0.241D+00-0.174D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.798D-02-0.564D-01-0.233D+00-0.169D+00 0.145D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=1.65D-02 DE=-4.35D-03 OVMax= 5.09D-02 Cycle 6 Pass 1 IDiag 1: E= -893.624382713746 Delta-E= -0.005137170675 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -893.624382713746 IErMin= 6 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 3.00D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.211D-02 0.133D-01 0.237D-03-0.271D+00-0.589D+00 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D-02 0.130D-01 0.231D-03-0.265D+00-0.575D+00 0.183D+01 Gap= 0.441 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=2.25D-02 DE=-5.14D-03 OVMax= 5.98D-02 Cycle 7 Pass 1 IDiag 1: E= -893.628340547446 Delta-E= -0.003957833700 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -893.628340547446 IErMin= 7 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.445D-02 0.341D-01 0.139D+00 0.126D+00-0.667D+00-0.116D+00 Coeff-Com: 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.439D-02 0.337D-01 0.138D+00 0.124D+00-0.658D+00-0.114D+00 Coeff: 0.148D+01 Gap= 0.448 Goal= None Shift= 0.000 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=1.43D-02 DE=-3.96D-03 OVMax= 3.86D-02 Cycle 8 Pass 1 IDiag 1: E= -893.629638509705 Delta-E= -0.001297962259 Rises=F Damp=F DIIS: error= 5.34D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -893.629638509705 IErMin= 8 ErrMin= 5.34D-04 ErrMax= 5.34D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 5.46D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: -0.151D-02 0.341D-02 0.276D-01 0.108D+00 0.695D-01-0.590D+00 Coeff-Com: 0.322D+00 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.151D-02 0.339D-02 0.275D-01 0.107D+00 0.691D-01-0.587D+00 Coeff: 0.321D+00 0.106D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=5.41D-03 DE=-1.30D-03 OVMax= 1.32D-02 Cycle 9 Pass 1 IDiag 1: E= -893.629864815860 Delta-E= -0.000226306155 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -893.629864815860 IErMin= 9 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.136D-02-0.120D-01-0.463D-01-0.265D-01 0.236D+00-0.331D-01 Coeff-Com: -0.456D+00 0.152D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D-02-0.120D-01-0.462D-01-0.265D-01 0.236D+00-0.330D-01 Coeff: -0.455D+00 0.152D+00 0.118D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=2.56D-03 DE=-2.26D-04 OVMax= 6.06D-03 Cycle 10 Pass 1 IDiag 1: E= -893.629919566911 Delta-E= -0.000054751051 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -893.629919566911 IErMin=10 ErrMin= 7.92D-05 ErrMax= 7.92D-05 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.263D-02-0.121D-01-0.239D-01 0.182D-01 0.105D+00 Coeff-Com: -0.123D+00-0.184D+00 0.124D+00 0.110D+01 Coeff: 0.474D-03-0.263D-02-0.121D-01-0.239D-01 0.182D-01 0.105D+00 Coeff: -0.123D+00-0.184D+00 0.124D+00 0.110D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=1.15D-03 DE=-5.48D-05 OVMax= 2.39D-03 Cycle 11 Pass 1 IDiag 1: E= -893.629928043148 Delta-E= -0.000008476237 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -893.629928043148 IErMin=11 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.204D-02 0.795D-02 0.471D-02-0.384D-01 0.664D-02 Coeff-Com: 0.735D-01-0.203D-01-0.201D+00-0.757D-01 0.124D+01 Coeff: -0.222D-03 0.204D-02 0.795D-02 0.471D-02-0.384D-01 0.664D-02 Coeff: 0.735D-01-0.203D-01-0.201D+00-0.757D-01 0.124D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=4.47D-04 DE=-8.48D-06 OVMax= 6.74D-04 Cycle 12 Pass 1 IDiag 1: E= -893.629929708780 Delta-E= -0.000001665631 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -893.629929708780 IErMin=12 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04 0.434D-03 0.206D-02 0.464D-02-0.124D-02-0.220D-01 Coeff-Com: 0.199D-01 0.380D-01-0.912D-02-0.209D+00-0.427D-01 0.122D+01 Coeff: -0.817D-04 0.434D-03 0.206D-02 0.464D-02-0.124D-02-0.220D-01 Coeff: 0.199D-01 0.380D-01-0.912D-02-0.209D+00-0.427D-01 0.122D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=1.60D-04 DE=-1.67D-06 OVMax= 6.01D-04 Cycle 13 Pass 1 IDiag 1: E= -893.629930579575 Delta-E= -0.000000870795 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -893.629930579575 IErMin=12 ErrMin= 2.91D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.205D-03-0.777D-03-0.197D-04 0.448D-02-0.417D-02 Coeff-Com: -0.578D-02 0.801D-02 0.263D-01-0.209D-01-0.181D+00 0.222D+00 Coeff-Com: 0.952D+00 Coeff: 0.159D-04-0.205D-03-0.777D-03-0.197D-04 0.448D-02-0.417D-02 Coeff: -0.578D-02 0.801D-02 0.263D-01-0.209D-01-0.181D+00 0.222D+00 Coeff: 0.952D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=1.18D-04 DE=-8.71D-07 OVMax= 4.88D-04 Cycle 14 Pass 1 IDiag 1: E= -893.629931208616 Delta-E= -0.000000629041 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -893.629931208616 IErMin=12 ErrMin= 2.91D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.317D-03-0.121D-02-0.151D-03 0.658D-02-0.535D-02 Coeff-Com: -0.939D-02 0.109D-01 0.389D-01-0.249D-01-0.265D+00 0.293D+00 Coeff-Com: 0.141D+01-0.450D+00 Coeff: 0.259D-04-0.317D-03-0.121D-02-0.151D-03 0.658D-02-0.535D-02 Coeff: -0.939D-02 0.109D-01 0.389D-01-0.249D-01-0.265D+00 0.293D+00 Coeff: 0.141D+01-0.450D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=4.59D-05 DE=-6.29D-07 OVMax= 1.93D-04 Cycle 15 Pass 1 IDiag 1: E= -893.629930968850 Delta-E= 0.000000239766 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -893.629931208616 IErMin=12 ErrMin= 2.91D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 15 BigCof= 19.89 CofMax= 10.00 Det=-2.52D-10 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 18.83 CofMax= 10.00 Det=-3.02D-10 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 18.83 CofMax= 10.00 Det=-3.03D-10 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 18.34 CofMax= 10.00 Det=-3.11D-10 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 17.47 CofMax= 10.00 Det=-3.29D-10 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 17.17 CofMax= 10.00 Det=-3.36D-10 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 16.95 CofMax= 10.00 Det=-3.41D-10 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 16.81 CofMax= 10.00 Det=-3.45D-10 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 15.64 CofMax= 10.00 Det=-3.70D-10 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 15.69 CofMax= 10.00 Det=-3.72D-10 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 14.33 CofMax= 10.00 Det=-4.07D-10 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 14.35 CofMax= 10.00 Det=-4.10D-10 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 11.39 CofMax= 10.00 Det=-5.24D-10 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 11.68 CofMax= 10.00 Det=-5.25D-10 Coeff-Com: -0.107D+02 0.117D+02 Coeff: -0.107D+02 0.117D+02 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=4.03D-04 DE= 2.40D-07 OVMax= 1.71D-03 Cycle 16 Pass 1 IDiag 1: E= -893.629929062947 Delta-E= 0.000001905903 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 16 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -893.629931208616 IErMin= 3 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 4.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D+01 0.523D+01 0.201D+01 Coeff: -0.624D+01 0.523D+01 0.201D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=6.39D-04 DE= 1.91D-06 OVMax= 2.71D-03 Cycle 17 Pass 1 IDiag 1: E= -893.629926808364 Delta-E= 0.000002254583 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 17 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -893.629931208616 IErMin= 4 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 3.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 4 BigCof= 23.82 CofMax= 10.00 Det=-1.46D-10 Inversion failed. Reducing to 3 matrices. Coeff-Com: -0.727D+00 0.247D+00 0.148D+01 Coeff: -0.727D+00 0.247D+00 0.148D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=6.01D-04 DE= 2.25D-06 OVMax= 2.56D-03 Cycle 18 Pass 1 IDiag 1: E= -893.629925551298 Delta-E= 0.000001257066 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 18 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -893.629931208616 IErMin= 4 ErrMin= 9.29D-06 ErrMax= 9.29D-06 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+01-0.276D+01-0.153D+01 0.304D+01 Coeff: 0.226D+01-0.276D+01-0.153D+01 0.304D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=5.40D-04 DE= 1.26D-06 OVMax= 2.31D-03 Cycle 19 Pass 1 IDiag 1: E= -893.629925202059 Delta-E= 0.000000349238 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 19 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -893.629931208616 IErMin= 5 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 9.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D+00-0.107D+01-0.761D+00 0.111D+01 0.778D+00 Coeff: 0.942D+00-0.107D+01-0.761D+00 0.111D+01 0.778D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=8.48D-05 DE= 3.49D-07 OVMax= 3.02D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -893.629925198979 Delta-E= 0.000000003081 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 20 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -893.629931208616 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D+00 0.819D+00 0.507D+00-0.909D+00-0.105D+00 0.138D+01 Coeff: -0.691D+00 0.819D+00 0.507D+00-0.909D+00-0.105D+00 0.138D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=3.01D-05 DE= 3.08D-09 OVMax= 8.57D-05 Cycle 21 Pass 1 IDiag 1: E= -893.629925201673 Delta-E= -0.000000002694 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 21 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -893.629931208616 IErMin= 7 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D+00 0.566D+00 0.376D+00-0.591D+00-0.307D+00 0.311D+00 Coeff-Com: 0.114D+01 Coeff: -0.491D+00 0.566D+00 0.376D+00-0.591D+00-0.307D+00 0.311D+00 Coeff: 0.114D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.80D-05 DE=-2.69D-09 OVMax= 4.11D-05 Cycle 22 Pass 1 IDiag 1: E= -893.629925202981 Delta-E= -0.000000001309 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 22 NSaved= 8. NSaved= 8 IEnMin= 1 EnMin= -893.629931208616 IErMin= 8 ErrMin= 8.25D-07 ErrMax= 8.25D-07 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D+00-0.498D+00-0.336D+00 0.546D+00 0.173D+00-0.561D+00 Coeff-Com: -0.528D+00 0.177D+01 Coeff: 0.433D+00-0.498D+00-0.336D+00 0.546D+00 0.173D+00-0.561D+00 Coeff: -0.528D+00 0.177D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=7.31D-06 DE=-1.31D-09 OVMax= 1.52D-05 Cycle 23 Pass 1 IDiag 1: E= -893.629925203535 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 23 NSaved= 9. NSaved= 9 IEnMin= 1 EnMin= -893.629931208616 IErMin= 9 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 7.43D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00-0.180D+00-0.114D+00 0.183D+00 0.102D+00-0.120D+00 Coeff-Com: -0.366D+00 0.143D+00 0.120D+01 Coeff: 0.154D+00-0.180D+00-0.114D+00 0.183D+00 0.102D+00-0.120D+00 Coeff: -0.366D+00 0.143D+00 0.120D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=3.26D-06 DE=-5.53D-10 OVMax= 6.94D-06 Cycle 24 Pass 1 IDiag 1: E= -893.629925203637 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 24 NSaved= 10. NSaved=10 IEnMin= 1 EnMin= -893.629931208616 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 7.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.280D-01 0.209D-01-0.331D-01-0.731D-02 0.431D-01 Coeff-Com: 0.301D-01-0.193D+00-0.198D-01 0.116D+01 Coeff: -0.250D-01 0.280D-01 0.209D-01-0.331D-01-0.731D-02 0.431D-01 Coeff: 0.301D-01-0.193D+00-0.198D-01 0.116D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.16D-06 DE=-1.02D-10 OVMax= 2.47D-06 Cycle 25 Pass 1 IDiag 1: E= -893.629925203656 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 25 NSaved= 11. NSaved=11 IEnMin= 1 EnMin= -893.629931208616 IErMin=11 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.754D-01 0.484D-01-0.773D-01-0.397D-01 0.553D-01 Coeff-Com: 0.132D+00-0.649D-01-0.367D+00-0.209D+00 0.151D+01 Coeff: -0.649D-01 0.754D-01 0.484D-01-0.773D-01-0.397D-01 0.553D-01 Coeff: 0.132D+00-0.649D-01-0.367D+00-0.209D+00 0.151D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.08D-06 DE=-1.86D-11 OVMax= 1.46D-06 Cycle 26 Pass 1 IDiag 1: E= -893.629925203662 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 26 NSaved= 12. NSaved=12 IEnMin= 1 EnMin= -893.629931208616 IErMin=12 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-02-0.509D-02-0.460D-02 0.681D-02-0.318D-03-0.755D-02 Coeff-Com: -0.731D-03 0.392D-01-0.109D-01-0.346D+00 0.367D+00 0.958D+00 Coeff: 0.482D-02-0.509D-02-0.460D-02 0.681D-02-0.318D-03-0.755D-02 Coeff: -0.731D-03 0.392D-01-0.109D-01-0.346D+00 0.367D+00 0.958D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=3.21D-07 DE=-6.37D-12 OVMax= 4.13D-07 SCF Done: E(UHF) = -893.629925204 A.U. after 26 cycles Convg = 0.6492D-08 -V/T = 2.0010 S**2 = 1.2260 KE= 8.927556348554D+02 PE=-3.253951012498D+03 EE= 8.959773618147D+02 Annihilation of the first spin contaminant: S**2 before annihilation 1.2260, after 0.8970 Leave Link 502 at Mon Aug 24 17:13:41 2009, MaxMem= 536870912 cpu: 334.5 (Enter /usr/appli/gaussian03/g03/l801.exe) Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 179 NOA= 41 NOB= 40 NVA= 138 NVB= 139 Leave Link 801 at Mon Aug 24 17:13:41 2009, MaxMem= 536870912 cpu: 0.0 (Enter /usr/appli/gaussian03/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Leave Link 1101 at Mon Aug 24 17:13:42 2009, MaxMem= 536870912 cpu: 2.7 (Enter /usr/appli/gaussian03/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Aug 24 17:13:42 2009, MaxMem= 536870912 cpu: 0.3 (Enter /usr/appli/gaussian03/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 536870790. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Aug 24 17:13:48 2009, MaxMem= 536870912 cpu: 49.2 (Enter /usr/appli/gaussian03/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 536870775 using IRadAn= 2. Store integrals in memory, NReq= 260369711. 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. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 9.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 295 with in-core refinement. FullF1: Do perturbations 1 to 48. Isotropic polarizability for W= 0.000000 73.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Aug 24 17:16:46 2009, MaxMem= 536870912 cpu: 927.0 (Enter /usr/appli/gaussian03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -104.84336 -20.61350 -20.60593 -15.85661 -11.32786 Alpha occ. eigenvalues -- -11.32510 -11.28049 -11.27785 -11.26304 -11.26144 Alpha occ. eigenvalues -- -10.57663 -8.04477 -8.04388 -8.04265 -1.64126 Alpha occ. eigenvalues -- -1.42657 -1.21582 -1.16266 -1.06226 -1.06162 Alpha occ. eigenvalues -- -0.94334 -0.86356 -0.84275 -0.77956 -0.75758 Alpha occ. eigenvalues -- -0.73595 -0.70456 -0.68175 -0.65884 -0.62596 Alpha occ. eigenvalues -- -0.61059 -0.57293 -0.55109 -0.52737 -0.50207 Alpha occ. eigenvalues -- -0.49631 -0.46755 -0.45730 -0.45335 -0.42699 Alpha occ. eigenvalues -- -0.33957 Alpha virt. eigenvalues -- 0.11034 0.13492 0.17823 0.22392 0.24302 Alpha virt. eigenvalues -- 0.26941 0.27432 0.30127 0.31184 0.35197 Alpha virt. eigenvalues -- 0.37924 0.39996 0.43052 0.44377 0.52686 Alpha virt. eigenvalues -- 0.57008 0.57519 0.59452 0.61174 0.62309 Alpha virt. eigenvalues -- 0.65879 0.66748 0.70731 0.73392 0.74542 Alpha virt. eigenvalues -- 0.75539 0.77045 0.79161 0.79862 0.80824 Alpha virt. eigenvalues -- 0.83123 0.83753 0.87810 0.91147 0.93580 Alpha virt. eigenvalues -- 0.95801 0.97718 0.98994 1.03682 1.04713 Alpha virt. eigenvalues -- 1.05137 1.07079 1.07414 1.08907 1.09221 Alpha virt. eigenvalues -- 1.11723 1.12732 1.13496 1.15942 1.18916 Alpha virt. eigenvalues -- 1.19982 1.21201 1.22558 1.25641 1.27686 Alpha virt. eigenvalues -- 1.29214 1.31279 1.35266 1.36236 1.37968 Alpha virt. eigenvalues -- 1.40945 1.49302 1.53953 1.56258 1.58668 Alpha virt. eigenvalues -- 1.61057 1.61706 1.65466 1.67670 1.70397 Alpha virt. eigenvalues -- 1.78832 1.81242 1.81685 1.87251 1.93751 Alpha virt. eigenvalues -- 1.98369 2.00486 2.06885 2.09755 2.11813 Alpha virt. eigenvalues -- 2.13999 2.15198 2.18627 2.21409 2.22112 Alpha virt. eigenvalues -- 2.26355 2.27497 2.28894 2.29354 2.33231 Alpha virt. eigenvalues -- 2.37217 2.38343 2.41258 2.43949 2.46345 Alpha virt. eigenvalues -- 2.57355 2.59395 2.65325 2.68664 2.70495 Alpha virt. eigenvalues -- 2.73668 2.74143 2.76038 2.78354 2.79861 Alpha virt. eigenvalues -- 2.82531 2.88605 2.89403 2.91729 2.94714 Alpha virt. eigenvalues -- 2.98067 3.00973 3.04647 3.07324 3.10142 Alpha virt. eigenvalues -- 3.14905 3.24400 3.27497 3.32326 3.38734 Alpha virt. eigenvalues -- 3.42213 3.53502 3.58549 3.61710 3.68021 Alpha virt. eigenvalues -- 3.73324 3.88972 4.08414 4.10158 4.29639 Alpha virt. eigenvalues -- 4.31466 4.46567 4.58303 4.63928 4.74682 Alpha virt. eigenvalues -- 4.86693 4.94258 5.18434 Beta occ. eigenvalues -- -104.84328 -20.61296 -20.60633 -15.85273 -11.32977 Beta occ. eigenvalues -- -11.30750 -11.27783 -11.27633 -11.26306 -11.26025 Beta occ. eigenvalues -- -10.57652 -8.04718 -8.04254 -8.04130 -1.63802 Beta occ. eigenvalues -- -1.42586 -1.19889 -1.14530 -1.06705 -1.05546 Beta occ. eigenvalues -- -0.90758 -0.85382 -0.82851 -0.77491 -0.75105 Beta occ. eigenvalues -- -0.73309 -0.69787 -0.66831 -0.65453 -0.62507 Beta occ. eigenvalues -- -0.59950 -0.54906 -0.52673 -0.52325 -0.49433 Beta occ. eigenvalues -- -0.48606 -0.46776 -0.45828 -0.44156 -0.39894 Beta virt. eigenvalues -- 0.06589 0.11492 0.16362 0.19214 0.23532 Beta virt. eigenvalues -- 0.25138 0.27000 0.28212 0.30508 0.31796 Beta virt. eigenvalues -- 0.37391 0.39008 0.40931 0.43481 0.44514 Beta virt. eigenvalues -- 0.53463 0.57148 0.58037 0.60553 0.61694 Beta virt. eigenvalues -- 0.62265 0.66085 0.68248 0.71451 0.75243 Beta virt. eigenvalues -- 0.75788 0.76128 0.78126 0.79496 0.80153 Beta virt. eigenvalues -- 0.81155 0.82860 0.87717 0.89512 0.91369 Beta virt. eigenvalues -- 0.95306 0.96143 0.99494 0.99631 1.04333 Beta virt. eigenvalues -- 1.05268 1.05613 1.06409 1.08024 1.09270 Beta virt. eigenvalues -- 1.09628 1.12280 1.13258 1.13957 1.17016 Beta virt. eigenvalues -- 1.18614 1.20360 1.21476 1.23112 1.26034 Beta virt. eigenvalues -- 1.27931 1.29600 1.31732 1.35656 1.36838 Beta virt. eigenvalues -- 1.38921 1.41489 1.50089 1.54865 1.56721 Beta virt. eigenvalues -- 1.59305 1.61146 1.63133 1.66097 1.67997 Beta virt. eigenvalues -- 1.70731 1.80057 1.81625 1.82540 1.88592 Beta virt. eigenvalues -- 1.95208 1.98787 2.01832 2.06892 2.09958 Beta virt. eigenvalues -- 2.12197 2.14156 2.15856 2.19134 2.21389 Beta virt. eigenvalues -- 2.23388 2.27098 2.28617 2.29708 2.31143 Beta virt. eigenvalues -- 2.35002 2.37557 2.38326 2.41484 2.45236 Beta virt. eigenvalues -- 2.46616 2.58652 2.60019 2.66222 2.69105 Beta virt. eigenvalues -- 2.70760 2.73882 2.74462 2.76681 2.78925 Beta virt. eigenvalues -- 2.80155 2.82468 2.89011 2.89802 2.92129 Beta virt. eigenvalues -- 2.95337 2.98451 3.01384 3.04793 3.07633 Beta virt. eigenvalues -- 3.10477 3.15546 3.24586 3.27707 3.32576 Beta virt. eigenvalues -- 3.38714 3.42511 3.53849 3.58693 3.61710 Beta virt. eigenvalues -- 3.68125 3.73674 3.89063 4.08561 4.10415 Beta virt. eigenvalues -- 4.29930 4.31615 4.47482 4.57995 4.64765 Beta virt. eigenvalues -- 4.75317 4.87296 4.94105 5.18758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058353 0.355901 -0.039474 -0.010850 -0.053820 0.527916 2 C 0.355901 5.060807 0.348424 -0.037375 -0.014550 -0.048184 3 C -0.039474 0.348424 5.041931 0.520500 -0.052311 -0.011049 4 C -0.010850 -0.037375 0.520500 4.909786 0.442932 -0.053453 5 C -0.053820 -0.014550 -0.052311 0.442932 5.247428 0.443951 6 C 0.527916 -0.048184 -0.011049 -0.053453 0.443951 4.904720 7 H 0.398802 -0.031803 0.002358 -0.000026 0.002305 -0.022611 8 H 0.002194 -0.031543 0.398785 -0.021758 0.002398 0.000075 9 H 0.000003 0.002306 -0.025711 0.400980 -0.030703 0.002141 10 H -0.026860 0.002635 -0.000020 0.002126 -0.030569 0.401409 11 Cl 0.002778 0.000004 0.002842 -0.062018 0.209386 -0.062399 12 H -0.033555 0.418280 -0.035943 -0.000612 0.000733 -0.000407 13 N -0.061303 0.228575 -0.061860 0.002416 -0.000446 0.001947 14 O 0.002702 -0.085355 0.008177 -0.000679 0.000033 -0.000115 15 O 0.003815 -0.091411 0.005274 -0.000085 0.000000 0.000548 7 8 9 10 11 12 1 C 0.398802 0.002194 0.000003 -0.026860 0.002778 -0.033555 2 C -0.031803 -0.031543 0.002306 0.002635 0.000004 0.418280 3 C 0.002358 0.398785 -0.025711 -0.000020 0.002842 -0.035943 4 C -0.000026 -0.021758 0.400980 0.002126 -0.062018 -0.000612 5 C 0.002305 0.002398 -0.030703 -0.030569 0.209386 0.000733 6 C -0.022611 0.000075 0.002141 0.401409 -0.062399 -0.000407 7 H 0.453960 -0.000068 0.000005 -0.002240 -0.000072 -0.000638 8 H -0.000068 0.468787 -0.002281 0.000005 -0.000078 -0.000449 9 H 0.000005 -0.002281 0.466652 -0.000082 -0.000236 -0.000093 10 H -0.002240 0.000005 -0.000082 0.466371 -0.000244 -0.000084 11 Cl -0.000072 -0.000078 -0.000236 -0.000244 16.894696 0.000006 12 H -0.000638 -0.000449 -0.000093 -0.000084 0.000006 0.492166 13 N -0.003111 -0.001770 -0.000010 -0.000018 0.000000 -0.052745 14 O 0.000128 0.001767 -0.000010 0.000000 0.000000 0.001931 15 O 0.005017 0.000019 0.000000 -0.000001 0.000000 0.003891 13 14 15 1 C -0.061303 0.002702 0.003815 2 C 0.228575 -0.085355 -0.091411 3 C -0.061860 0.008177 0.005274 4 C 0.002416 -0.000679 -0.000085 5 C -0.000446 0.000033 0.000000 6 C 0.001947 -0.000115 0.000548 7 H -0.003111 0.000128 0.005017 8 H -0.001770 0.001767 0.000019 9 H -0.000010 -0.000010 0.000000 10 H -0.000018 0.000000 -0.000001 11 Cl 0.000000 0.000000 0.000000 12 H -0.052745 0.001931 0.003891 13 N 5.739843 0.343495 0.295240 14 O 0.343495 8.265875 -0.095867 15 O 0.295240 -0.095867 8.332218 Mulliken atomic charges: 1 1 C -0.126603 2 C -0.076712 3 C -0.101922 4 C -0.091885 5 C -0.166767 6 C -0.084489 7 H 0.197992 8 H 0.183917 9 H 0.187038 10 H 0.187572 11 Cl 0.015336 12 H 0.207520 13 N 0.569746 14 O -0.442083 15 O -0.458659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071389 2 C 0.130807 3 C 0.081995 4 C 0.095153 5 C -0.166767 6 C 0.103083 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl 0.015336 12 H 0.000000 13 N 0.569746 14 O -0.442083 15 O -0.458659 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.984255 -0.009797 -0.003597 0.002660 -0.020568 -0.007511 2 C -0.009797 -0.193766 -0.005435 -0.005012 -0.000723 -0.003978 3 C -0.003597 -0.005435 0.979123 -0.002896 -0.020350 0.002744 4 C 0.002660 -0.005012 -0.002896 -0.821916 -0.006915 0.006324 5 C -0.020568 -0.000723 -0.020350 -0.006915 1.107832 -0.004182 6 C -0.007511 -0.003978 0.002744 0.006324 -0.004182 -0.816079 7 H -0.003861 0.000354 0.000151 -0.000131 0.000174 0.001096 8 H 0.000153 0.000114 -0.002090 0.000717 0.000193 -0.000139 9 H 0.000033 0.000019 -0.001751 0.004598 -0.001847 -0.000155 10 H -0.001724 0.000015 0.000033 -0.000157 -0.001834 0.004609 11 Cl 0.000510 -0.000050 0.000507 0.006803 -0.096831 0.006634 12 H -0.014793 0.026813 -0.014245 -0.000172 0.000564 -0.000047 13 N -0.018048 -0.028790 -0.015753 0.000798 0.000206 0.000586 14 O 0.001231 0.003220 -0.003273 -0.000160 0.000001 -0.000048 15 O -0.000528 0.006360 0.000502 -0.000006 -0.000002 0.000014 7 8 9 10 11 12 1 C -0.003861 0.000153 0.000033 -0.001724 0.000510 -0.014793 2 C 0.000354 0.000114 0.000019 0.000015 -0.000050 0.026813 3 C 0.000151 -0.002090 -0.001751 0.000033 0.000507 -0.014245 4 C -0.000131 0.000717 0.004598 -0.000157 0.006803 -0.000172 5 C 0.000174 0.000193 -0.001847 -0.001834 -0.096831 0.000564 6 C 0.001096 -0.000139 -0.000155 0.004609 0.006634 -0.000047 7 H -0.058437 0.000010 -0.000001 0.000065 0.000005 0.000336 8 H 0.000010 -0.059995 0.000059 -0.000001 0.000006 0.000268 9 H -0.000001 0.000059 0.044862 -0.000007 -0.000073 -0.000011 10 H 0.000065 -0.000001 -0.000007 0.044571 -0.000071 -0.000012 11 Cl 0.000005 0.000006 -0.000073 -0.000071 0.062741 -0.000003 12 H 0.000336 0.000268 -0.000011 -0.000012 -0.000003 0.071232 13 N 0.000333 0.000361 0.000007 0.000008 -0.000002 -0.020684 14 O -0.000003 0.000053 -0.000002 0.000000 0.000000 0.000465 15 O 0.000222 0.000003 0.000000 0.000000 0.000000 0.001508 13 14 15 1 C -0.018048 0.001231 -0.000528 2 C -0.028790 0.003220 0.006360 3 C -0.015753 -0.003273 0.000502 4 C 0.000798 -0.000160 -0.000006 5 C 0.000206 0.000001 -0.000002 6 C 0.000586 -0.000048 0.000014 7 H 0.000333 -0.000003 0.000222 8 H 0.000361 0.000053 0.000003 9 H 0.000007 -0.000002 0.000000 10 H 0.000008 0.000000 0.000000 11 Cl -0.000002 0.000000 0.000000 12 H -0.020684 0.000465 0.001508 13 N 0.157525 -0.011661 -0.008930 14 O -0.011661 0.017386 0.000626 15 O -0.008930 0.000626 -0.007753 Mulliken atomic spin densities: 1 1 C 0.908416 2 C -0.210655 3 C 0.913669 4 C -0.815466 5 C 0.955717 6 C -0.810133 7 H -0.059686 8 H -0.060290 9 H 0.045731 10 H 0.045495 11 Cl -0.019824 12 H 0.051220 13 N 0.055955 14 O 0.007835 15 O -0.007984 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.023488 2 C 0.348913 3 C -0.019542 4 C -0.092536 5 C 0.414256 6 C -0.094353 7 H 0.053452 8 H 0.039263 9 H 0.055930 10 H 0.056140 11 Cl -0.336741 12 H -0.008325 13 N 1.219353 14 O -0.783349 15 O -0.828973 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029964 2 C 0.340588 3 C 0.019721 4 C -0.036606 5 C 0.414256 6 C -0.038214 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.336741 12 H 0.000000 13 N 1.219353 14 O -0.783349 15 O -0.828973 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1904.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8863 Y= 0.1393 Z= 2.5952 Tot= 3.2113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6966 YY= -59.4089 ZZ= -64.9882 XY= -0.7872 XZ= 5.8069 YZ= -2.8708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6654 YY= 8.6224 ZZ= 3.0430 XY= -0.7872 XZ= 5.8069 YZ= -2.8708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3813 YYY= 0.4845 ZZZ= -3.5767 XYY= -4.1660 XXY= -7.5701 XXZ= 11.8642 XZZ= 6.8681 YZZ= 0.8929 YYZ= 1.8427 XYZ= -3.4683 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1999.3428 YYYY= -336.9682 ZZZZ= -154.3655 XXXY= -28.5625 XXXZ= 38.7657 YYYX= 2.4004 YYYZ= -7.2016 ZZZX= 2.1077 ZZZY= 2.6949 XXYY= -376.8559 XXZZ= -337.5995 YYZZ= -93.3480 XXYZ= -11.4140 YYXZ= 5.6584 ZZXY= 3.4492 N-N= 5.715880906244D+02 E-N=-3.253951012249D+03 KE= 8.927556348554D+02 Exact polarizability: 102.957 4.081 74.210 8.911 0.756 43.108 Approx polarizability: 81.768 4.674 70.855 7.984 2.745 45.613 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15873 178.44085 63.67213 59.52146 2 C(13) -0.07422 -83.44286 -29.77449 -27.83354 3 C(13) 0.15895 178.69318 63.76217 59.60563 4 C(13) -0.15031 -168.98121 -60.29669 -56.36606 5 C(13) 0.20077 225.70660 80.53772 75.28762 6 C(13) -0.14923 -167.76838 -59.86393 -55.96151 7 H(1) -0.02113 -94.43179 -33.69561 -31.49906 8 H(1) -0.02100 -93.86688 -33.49403 -31.31062 9 H(1) 0.01615 72.17207 25.75279 24.07401 10 H(1) 0.01607 71.85102 25.63823 23.96692 11 Cl(35) 0.01779 7.80111 2.78363 2.60217 12 H(1) 0.02825 126.26308 45.05381 42.11683 13 N(14) 0.10276 33.20139 11.84708 11.07479 14 O(17) 0.00540 -3.27381 -1.16818 -1.09202 15 O(17) -0.00349 2.11343 0.75413 0.70497 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.328868 -0.325329 0.654196 2 Atom 0.005500 0.004374 -0.009874 3 Atom -0.334662 -0.330500 0.665162 4 Atom 0.247343 0.244575 -0.491918 5 Atom -0.326991 -0.387116 0.714108 6 Atom 0.244019 0.242453 -0.486473 7 Atom -0.029290 0.035043 -0.005753 8 Atom -0.035558 0.036628 -0.001070 9 Atom 0.018891 -0.014104 -0.004787 10 Atom 0.021903 -0.013463 -0.008440 11 Atom -0.450612 -0.002474 0.453086 12 Atom -0.000787 0.005822 -0.005035 13 Atom 0.078631 -0.077760 -0.000872 14 Atom -0.011110 -0.009224 0.020334 15 Atom 0.028417 -0.010373 -0.018044 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.027552 -0.227530 0.144497 2 Atom 0.001110 0.008978 -0.002229 3 Atom -0.037162 -0.226078 0.145564 4 Atom 0.020334 0.171513 -0.110690 5 Atom -0.036202 -0.240770 0.165308 6 Atom 0.029034 0.173742 -0.109434 7 Atom 0.043800 -0.013709 0.003266 8 Atom -0.041877 -0.001781 -0.014403 9 Atom -0.030218 0.010418 -0.005691 10 Atom 0.029933 0.002457 0.007513 11 Atom -0.018029 -0.214834 0.071381 12 Atom 0.000843 0.002267 -0.001616 13 Atom -0.019548 -0.098032 -0.006071 14 Atom 0.003284 -0.026664 -0.003345 15 Atom 0.025734 -0.047829 0.013691 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3795 -50.923 -18.171 -16.986 0.9658 -0.1210 0.2295 1 C(13) Bbb -0.3454 -46.350 -16.539 -15.461 0.1488 0.9829 -0.1082 Bcc 0.7249 97.273 34.710 32.447 -0.2125 0.1387 0.9673 Baa -0.0143 -1.924 -0.686 -0.642 -0.4148 0.1318 0.9003 2 C(13) Bbb 0.0047 0.631 0.225 0.211 0.0411 0.9912 -0.1262 Bcc 0.0096 1.293 0.461 0.431 0.9090 0.0154 0.4166 Baa -0.3844 -51.578 -18.404 -17.204 0.9684 0.1670 0.1854 3 C(13) Bbb -0.3507 -47.060 -16.792 -15.698 -0.1357 0.9760 -0.1701 Bcc 0.7351 98.638 35.196 32.902 -0.2094 0.1395 0.9678 Baa -0.5458 -73.238 -26.133 -24.430 -0.2127 0.1409 0.9669 4 C(13) Bbb 0.2600 34.884 12.447 11.636 0.1814 0.9780 -0.1026 Bcc 0.2858 38.354 13.686 12.794 0.9601 -0.1535 0.2336 Baa -0.4114 -55.208 -19.700 -18.415 0.0252 0.9898 -0.1400 5 C(13) Bbb -0.3800 -50.989 -18.194 -17.008 0.9768 0.0054 0.2141 Bcc 0.7914 106.197 37.894 35.424 -0.2127 0.1421 0.9667 Baa -0.5420 -72.732 -25.953 -24.261 -0.2186 0.1428 0.9653 6 C(13) Bbb 0.2581 34.631 12.357 11.552 -0.1289 0.9763 -0.1736 Bcc 0.2839 38.101 13.595 12.709 0.9673 0.1624 0.1951 Baa -0.0553 -29.488 -10.522 -9.836 0.8632 -0.4283 0.2672 7 H(1) Bbb -0.0021 -1.135 -0.405 -0.379 -0.2144 0.1682 0.9622 Bcc 0.0574 30.623 10.927 10.215 0.4570 0.8878 -0.0533 Baa -0.0558 -29.792 -10.631 -9.938 0.8933 0.4266 0.1412 8 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 -0.2139 0.1273 0.9685 Bcc 0.0584 31.163 11.120 10.395 -0.3952 0.8954 -0.2050 Baa -0.0320 -17.096 -6.100 -5.703 0.5127 0.8584 -0.0167 9 H(1) Bbb -0.0079 -4.228 -1.509 -1.410 -0.2117 0.1453 0.9665 Bcc 0.0400 21.324 7.609 7.113 0.8320 -0.4920 0.2563 Baa -0.0318 -16.955 -6.050 -5.656 -0.4665 0.8551 -0.2262 10 H(1) Bbb -0.0079 -4.229 -1.509 -1.411 -0.2172 0.1371 0.9664 Bcc 0.0397 21.185 7.559 7.066 0.8575 0.4999 0.1218 Baa -0.4991 -26.121 -9.321 -8.713 0.9755 0.0038 0.2198 11 Cl(35) Bbb -0.0130 -0.680 -0.243 -0.227 0.0274 0.9899 -0.1390 Bcc 0.5121 26.801 9.563 8.940 -0.2181 0.1416 0.9656 Baa -0.0063 -3.356 -1.198 -1.120 -0.3960 0.1484 0.9062 12 H(1) Bbb 0.0002 0.103 0.037 0.034 0.9148 -0.0212 0.4032 Bcc 0.0061 3.254 1.161 1.085 0.0791 0.9887 -0.1274 Baa -0.0897 -3.458 -1.234 -1.153 0.3576 0.8179 0.4508 13 N(14) Bbb -0.0558 -2.150 -0.767 -0.717 0.4272 -0.5725 0.6998 Bcc 0.1454 5.608 2.001 1.871 0.8304 -0.0577 -0.5541 Baa -0.0264 1.912 0.682 0.638 0.8687 -0.0705 0.4903 14 O(17) Bbb -0.0096 0.694 0.248 0.232 0.0119 0.9925 0.1215 Bcc 0.0360 -2.606 -0.930 -0.869 -0.4952 -0.0997 0.8630 Baa -0.0610 4.417 1.576 1.473 0.5180 -0.4583 0.7222 15 O(17) Bbb -0.0005 0.038 0.014 0.013 0.0630 0.8625 0.5021 Bcc 0.0616 -4.454 -1.589 -1.486 0.8531 0.2146 -0.4756 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Aug 24 17:16:46 2009, MaxMem= 536870912 cpu: 4.2 (Enter /usr/appli/gaussian03/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Aug 24 17:16:47 2009, MaxMem= 536870912 cpu: 3.1 (Enter /usr/appli/gaussian03/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 24 17:16:47 2009, MaxMem= 536870912 cpu: 0.0 (Enter /usr/appli/gaussian03/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Aug 24 17:17:02 2009, MaxMem= 536870912 cpu: 116.3 (Enter /usr/appli/gaussian03/g03/l716.exe) Dipole =-7.42113900D-01 5.48013010D-02 1.02103844D+00 Polarizability= 1.02956871D+02 4.08067178D+00 7.42095067D+01 8.91050334D+00 7.56138250D-01 4.31081584D+01 HyperPolar = 7.90926209D+01-1.20005252D+01-1.01226067D+01 6.51930015D+00 4.36595555D+01-4.75314947D+00 1.66279263D+01 7.15583824D+00 9.03192263D+00 3.87801012D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326019 -0.000067572 0.000165032 2 6 0.000676309 0.000496443 -0.000369996 3 6 -0.000065383 -0.000043852 -0.000404792 4 6 -0.000361888 0.000035568 -0.000119768 5 6 -0.000311540 -0.000004857 0.000199338 6 6 -0.000017598 0.000004979 0.000405234 7 1 -0.000237768 0.000033546 -0.000134984 8 1 0.000074272 0.000033010 0.000280597 9 1 0.000239107 -0.000009958 0.000126770 10 1 -0.000022517 -0.000001418 -0.000274933 11 17 -0.000010666 0.000000992 0.000010467 12 1 -0.000309070 -0.000412966 0.000143869 13 7 0.000044429 -0.000068192 -0.000095709 14 8 -0.000010055 -0.000004477 0.000037186 15 8 -0.000013651 0.000008754 0.000031688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676309 RMS 0.000221762 Leave Link 716 at Mon Aug 24 17:17:03 2009, MaxMem= 536870912 cpu: 0.4 (Enter /usr/appli/gaussian03/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000533953 RMS 0.000118138 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00084 0.00286 0.01240 0.01398 0.01582 Eigenvalues --- 0.01819 0.02156 0.02200 0.02658 0.05009 Eigenvalues --- 0.06594 0.06969 0.09415 0.12534 0.12797 Eigenvalues --- 0.13147 0.14242 0.18928 0.18979 0.19404 Eigenvalues --- 0.20788 0.21111 0.24223 0.28730 0.29973 Eigenvalues --- 0.31701 0.33073 0.33644 0.36988 0.39393 Eigenvalues --- 0.40325 0.40448 0.40481 0.40624 0.43052 Eigenvalues --- 0.45133 0.49785 0.75482 1.057641000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48647579D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303308 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84227 -0.00019 0.00000 -0.00064 -0.00064 2.84162 R2 2.59018 -0.00029 0.00000 -0.00052 -0.00052 2.58966 R3 2.02680 0.00027 0.00000 0.00061 0.00061 2.02742 R4 2.82923 -0.00018 0.00000 -0.00062 -0.00062 2.82861 R5 2.05081 0.00053 0.00000 0.00169 0.00169 2.05249 R6 2.86978 -0.00007 0.00000 -0.00019 -0.00019 2.86959 R7 2.59148 -0.00030 0.00000 -0.00055 -0.00055 2.59093 R8 2.02709 0.00029 0.00000 0.00063 0.00063 2.02773 R9 2.67536 -0.00017 0.00000 -0.00034 -0.00034 2.67503 R10 2.02833 0.00027 0.00000 0.00066 0.00066 2.02898 R11 2.67608 -0.00017 0.00000 -0.00036 -0.00036 2.67572 R12 3.27428 -0.00001 0.00000 0.00017 0.00017 3.27445 R13 2.02855 0.00028 0.00000 0.00067 0.00067 2.02922 R14 2.24511 0.00001 0.00000 0.00005 0.00005 2.24516 R15 2.25469 0.00000 0.00000 -0.00002 -0.00002 2.25467 A1 2.12266 -0.00008 0.00000 -0.00047 -0.00047 2.12219 A2 2.04413 0.00005 0.00000 0.00019 0.00019 2.04432 A3 2.11636 0.00003 0.00000 0.00028 0.00028 2.11664 A4 1.99442 0.00014 0.00000 0.00086 0.00086 1.99528 A5 1.91663 -0.00006 0.00000 -0.00082 -0.00082 1.91581 A6 1.88438 -0.00003 0.00000 0.00069 0.00069 1.88507 A7 1.94027 -0.00001 0.00000 -0.00038 -0.00038 1.93989 A8 1.93998 -0.00006 0.00000 0.00010 0.00010 1.94008 A9 1.77490 0.00002 0.00000 -0.00060 -0.00060 1.77430 A10 2.12525 -0.00007 0.00000 -0.00050 -0.00050 2.12475 A11 2.05427 0.00009 0.00000 0.00053 0.00053 2.05480 A12 2.10357 -0.00002 0.00000 -0.00003 -0.00003 2.10354 A13 2.10511 -0.00007 0.00000 -0.00027 -0.00027 2.10485 A14 2.09603 0.00003 0.00000 0.00017 0.00017 2.09620 A15 2.08204 0.00005 0.00000 0.00009 0.00009 2.08214 A16 2.11313 0.00014 0.00000 0.00059 0.00059 2.11372 A17 2.08561 -0.00008 0.00000 -0.00032 -0.00032 2.08528 A18 2.08445 -0.00007 0.00000 -0.00027 -0.00027 2.08418 A19 2.10525 -0.00007 0.00000 -0.00029 -0.00029 2.10497 A20 2.09440 0.00002 0.00000 0.00015 0.00015 2.09455 A21 2.08352 0.00005 0.00000 0.00013 0.00013 2.08365 A22 2.07433 -0.00001 0.00000 -0.00009 -0.00009 2.07424 A23 2.01572 0.00003 0.00000 0.00028 0.00028 2.01600 A24 2.19312 -0.00002 0.00000 -0.00020 -0.00020 2.19293 D1 0.02814 0.00001 0.00000 0.00237 0.00237 0.03051 D2 -2.16575 -0.00002 0.00000 0.00289 0.00289 -2.16286 D3 2.19618 0.00001 0.00000 0.00363 0.00363 2.19981 D4 -3.12252 0.00002 0.00000 0.00230 0.00230 -3.12022 D5 0.96678 -0.00001 0.00000 0.00282 0.00282 0.96960 D6 -0.95448 0.00002 0.00000 0.00356 0.00356 -0.95092 D7 -0.00715 -0.00001 0.00000 -0.00098 -0.00098 -0.00812 D8 3.12883 0.00000 0.00000 -0.00064 -0.00064 3.12818 D9 -3.13930 -0.00002 0.00000 -0.00090 -0.00090 -3.14020 D10 -0.00333 -0.00001 0.00000 -0.00057 -0.00057 -0.00389 D11 -0.03696 -0.00001 0.00000 -0.00215 -0.00215 -0.03911 D12 3.11896 -0.00001 0.00000 -0.00222 -0.00222 3.11674 D13 2.14447 0.00000 0.00000 -0.00289 -0.00289 2.14158 D14 -0.98280 0.00000 0.00000 -0.00296 -0.00296 -0.98576 D15 -2.17498 -0.00002 0.00000 -0.00378 -0.00378 -2.17877 D16 0.98093 -0.00003 0.00000 -0.00385 -0.00385 0.97708 D17 -2.04652 -0.00009 0.00000 -0.00846 -0.00846 -2.05498 D18 1.09996 -0.00004 0.00000 -0.00709 -0.00709 1.09287 D19 0.15389 0.00002 0.00000 -0.00681 -0.00681 0.14708 D20 -2.98282 0.00007 0.00000 -0.00544 -0.00544 -2.98826 D21 2.22023 -0.00001 0.00000 -0.00753 -0.00753 2.21270 D22 -0.91648 0.00003 0.00000 -0.00616 -0.00616 -0.92264 D23 0.02467 -0.00001 0.00000 0.00053 0.00052 0.02519 D24 -3.11810 0.00000 0.00000 0.00059 0.00059 -3.11751 D25 -3.13165 0.00000 0.00000 0.00060 0.00060 -3.13105 D26 0.00877 0.00001 0.00000 0.00066 0.00066 0.00943 D27 -0.00085 0.00001 0.00000 0.00106 0.00106 0.00021 D28 3.14145 0.00000 0.00000 0.00030 0.00030 -3.14143 D29 -3.14128 0.00000 0.00000 0.00100 0.00100 -3.14028 D30 0.00103 0.00000 0.00000 0.00024 0.00024 0.00126 D31 -0.00801 -0.00001 0.00000 -0.00083 -0.00083 -0.00884 D32 3.13917 -0.00001 0.00000 -0.00116 -0.00116 3.13801 D33 3.13287 0.00000 0.00000 -0.00007 -0.00007 3.13280 D34 -0.00314 0.00000 0.00000 -0.00040 -0.00040 -0.00354 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.015630 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-1.743235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 24 17:17:03 2009, MaxMem= 536870912 cpu: 1.7 (Enter /usr/appli/gaussian03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000251 0.001151 -0.000318 2 6 0 0.001095 0.001079 1.503405 3 6 0 1.365436 0.002121 2.119111 4 6 0 2.502146 -0.042534 1.353793 5 6 0 2.419195 -0.060870 -0.059218 6 6 0 1.166621 -0.033509 -0.718888 7 1 0 -0.954636 0.020831 -0.489029 8 1 0 1.429974 0.025719 3.189935 9 1 0 3.467305 -0.062952 1.823756 10 1 0 1.136030 -0.045040 -1.792207 11 17 0 3.874427 -0.117677 -0.998122 12 1 0 -0.594078 -0.829763 1.871037 13 7 0 -0.813216 1.193545 1.973333 14 8 0 -0.275316 2.039506 2.610955 15 8 0 -1.964906 1.184147 1.661791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.521053 1.496837 0.000000 4 C 2.845172 2.505901 1.371063 0.000000 5 C 2.420456 2.879729 2.420639 1.415563 0.000000 6 C 1.370388 2.509628 2.845178 2.465708 1.415929 7 H 1.072863 2.209888 3.490771 3.917825 3.402080 8 H 3.496058 2.210585 1.073027 2.127353 3.397507 9 H 3.918140 3.481571 2.123517 1.073692 2.155025 10 H 2.122026 3.485866 3.918323 3.429810 2.156389 11 Cl 4.002371 4.612423 4.003315 2.724024 1.732763 12 H 2.132044 1.086132 2.143191 3.236336 3.660177 13 N 2.445164 1.518522 2.487422 3.592123 4.019117 14 O 3.324090 2.336291 2.661750 3.691834 4.336104 15 O 2.832653 2.299977 3.563356 4.642646 4.871579 6 7 8 9 10 6 C 0.000000 7 H 2.134366 0.000000 8 H 3.918132 4.384195 0.000000 9 H 3.429148 4.990948 2.454593 0.000000 10 H 1.073816 2.464446 4.991307 4.302366 0.000000 11 Cl 2.723467 4.857799 4.851365 2.851621 2.852134 12 H 3.231376 2.534448 2.562836 4.133409 4.126550 13 N 3.559982 2.731023 2.806392 4.463633 4.417346 14 O 4.179046 3.761174 2.701586 4.364313 5.071988 15 O 4.117861 2.645747 3.899024 5.575877 4.801750 11 12 13 14 15 11 Cl 0.000000 12 H 5.357861 0.000000 13 N 5.702881 2.037710 0.000000 14 O 5.907558 2.980234 1.188086 0.000000 15 O 6.547343 2.445156 1.193120 2.118317 0.000000 Stoichiometry C6H5ClNO2(2) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465958 1.286775 0.326108 2 6 0 1.222504 0.040752 0.695227 3 6 0 0.402057 -1.210797 0.663397 4 6 0 -0.936348 -1.188480 0.366769 5 6 0 -1.583652 0.029530 0.048546 6 6 0 -0.871050 1.252888 0.027402 7 1 0 1.016057 2.207803 0.314602 8 1 0 0.893583 -2.136076 0.895017 9 1 0 -1.504583 -2.099461 0.373011 10 1 0 -1.389024 2.160142 -0.220944 11 17 0 -3.276429 0.024199 -0.321516 12 1 0 1.698283 0.172899 1.662622 13 7 0 2.424893 -0.068524 -0.225767 14 8 0 2.506508 -1.004288 -0.953251 15 8 0 3.220232 0.816659 -0.139607 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2430033 0.6001355 0.5468976 Leave Link 202 at Mon Aug 24 17:17:03 2009, MaxMem= 536870912 cpu: 0.4 (Enter /usr/appli/gaussian03/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 179 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 179 basis functions, 339 primitive gaussians, 179 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 571.5920100485 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Aug 24 17:17:03 2009, MaxMem= 536870912 cpu: 0.3 (Enter /usr/appli/gaussian03/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. NBasis= 179 RedAO= T NBF= 179 NBsUse= 179 1.00D-06 NBFU= 179 Leave Link 302 at Mon Aug 24 17:17:04 2009, MaxMem= 536870912 cpu: 1.9 (Enter /usr/appli/gaussian03/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 24 17:17:04 2009, MaxMem= 536870912 cpu: 0.3 (Enter /usr/appli/gaussian03/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.2258 Leave Link 401 at Mon Aug 24 17:17:04 2009, MaxMem= 536870912 cpu: 1.9 (Enter /usr/appli/gaussian03/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 263416067. IEnd= 131933 IEndB= 131933 NGot= 536870912 MDV= 277239616 LenX= 277239616 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. Cycle 1 Pass 1 IDiag 1: E= -893.629850475150 DIIS: error= 3.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -893.629850475150 IErMin= 1 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=1.22D-03 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: E= -893.629917435726 Delta-E= -0.000066960575 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -893.629917435726 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.339D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.338D+00 0.134D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=5.56D-04 DE=-6.70D-05 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: E= -893.629926129111 Delta-E= -0.000008693386 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -893.629926129111 IErMin= 3 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 6.14D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-01-0.323D+00 0.126D+01 Coeff: 0.611D-01-0.323D+00 0.126D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.38D-04 DE=-8.69D-06 OVMax= 4.00D-04 Cycle 4 Pass 1 IDiag 1: E= -893.629926725989 Delta-E= -0.000000596877 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -893.629926725989 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 6.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-01-0.180D+00 0.255D+00 0.884D+00 Coeff: 0.413D-01-0.180D+00 0.255D+00 0.884D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=6.70D-05 DE=-5.97D-07 OVMax= 1.93D-04 Cycle 5 Pass 1 IDiag 1: E= -893.629926859572 Delta-E= -0.000000133583 Rises=F Damp=F DIIS: error= 9.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -893.629926859572 IErMin= 5 ErrMin= 9.17D-06 ErrMax= 9.17D-06 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.128D+00-0.480D+00-0.245D-01 0.140D+01 Coeff: -0.242D-01 0.128D+00-0.480D+00-0.245D-01 0.140D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=9.45D-05 DE=-1.34D-07 OVMax= 2.35D-04 Cycle 6 Pass 1 IDiag 1: E= -893.629926936770 Delta-E= -0.000000077198 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -893.629926936770 IErMin= 6 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 5.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.697D-01-0.167D+00-0.190D+00 0.326D+00 0.976D+00 Coeff: -0.147D-01 0.697D-01-0.167D+00-0.190D+00 0.326D+00 0.976D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=9.25D-07 MaxDP=3.17D-05 DE=-7.72D-08 OVMax= 9.52D-05 Cycle 7 Pass 1 IDiag 1: E= -893.629926947671 Delta-E= -0.000000010900 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -893.629926947671 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-02-0.228D-01 0.862D-01 0.332D-02-0.251D+00 0.173D-01 Coeff-Com: 0.116D+01 Coeff: 0.432D-02-0.228D-01 0.862D-01 0.332D-02-0.251D+00 0.173D-01 Coeff: 0.116D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.55D-05 DE=-1.09D-08 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: E= -893.629926949489 Delta-E= -0.000000001818 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -893.629926949489 IErMin= 8 ErrMin= 9.86D-07 ErrMax= 9.86D-07 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-02-0.172D-01 0.493D-01 0.321D-01-0.118D+00-0.151D+00 Coeff-Com: 0.300D+00 0.901D+00 Coeff: 0.349D-02-0.172D-01 0.493D-01 0.321D-01-0.118D+00-0.151D+00 Coeff: 0.300D+00 0.901D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=5.24D-06 DE=-1.82D-09 OVMax= 1.29D-05 Cycle 9 Pass 1 IDiag 1: E= -893.629926949944 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -893.629926949944 IErMin= 9 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-03 0.438D-02-0.174D-01 0.754D-03 0.505D-01-0.804D-02 Coeff-Com: -0.248D+00 0.330D-01 0.119D+01 Coeff: -0.821D-03 0.438D-02-0.174D-01 0.754D-03 0.505D-01-0.804D-02 Coeff: -0.248D+00 0.330D-01 0.119D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.66D-06 DE=-4.55D-10 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: E= -893.629926950292 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -893.629926950292 IErMin=10 ErrMin= 6.72D-07 ErrMax= 6.72D-07 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-03 0.354D-02-0.111D-01-0.535D-02 0.273D-01 0.258D-01 Coeff-Com: -0.896D-01-0.151D+00 0.162D+00 0.104D+01 Coeff: -0.709D-03 0.354D-02-0.111D-01-0.535D-02 0.273D-01 0.258D-01 Coeff: -0.896D-01-0.151D+00 0.162D+00 0.104D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=3.63D-06 DE=-3.48D-10 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -893.629926950565 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -893.629926950565 IErMin=10 ErrMin= 6.72D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03 0.249D-02-0.772D-02-0.390D-02 0.189D-01 0.191D-01 Coeff-Com: -0.609D-01-0.110D+00 0.937D-01 0.760D+00 0.289D+00 Coeff: -0.500D-03 0.249D-02-0.772D-02-0.390D-02 0.189D-01 0.191D-01 Coeff: -0.609D-01-0.110D+00 0.937D-01 0.760D+00 0.289D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=7.84D-07 DE=-2.74D-10 OVMax= 2.73D-06 Cycle 12 Pass 1 IDiag 1: E= -893.629926950636 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -893.629926950636 IErMin=10 ErrMin= 6.72D-07 ErrMax= 6.79D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 12 BigCof= 15.93 CofMax= 10.00 Det=-6.73D-14 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 16.04 CofMax= 10.00 Det=-7.03D-14 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 15.65 CofMax= 10.00 Det=-7.31D-14 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 14.59 CofMax= 10.00 Det=-7.99D-14 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 13.47 CofMax= 10.00 Det=-8.54D-14 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 12.49 CofMax= 10.00 Det=-9.26D-14 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 12.09 CofMax= 10.00 Det=-9.44D-14 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 10.71 CofMax= 10.00 Det=-1.10D-13 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 10.12 CofMax= 10.00 Det=-1.12D-13 Inversion failed. Reducing to 3 matrices. Coeff-Com: 0.314D+00 0.713D+01-0.645D+01 Coeff: 0.314D+00 0.713D+01-0.645D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=4.42D-06 DE=-7.09D-11 OVMax= 1.58D-05 Cycle 13 Pass 1 IDiag 1: E= -893.629926950255 Delta-E= 0.000000000382 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 13 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -893.629926950636 IErMin= 4 ErrMin= 6.48D-07 ErrMax= 6.48D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D+01 0.708D+01-0.943D+01 0.722D+01 Coeff: -0.387D+01 0.708D+01-0.943D+01 0.722D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=1.51D-05 DE= 3.82D-10 OVMax= 6.19D-05 Cycle 14 Pass 1 IDiag 1: E= -893.629926949147 Delta-E= 0.000000001107 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 14 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -893.629926950636 IErMin= 5 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 8.18D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D+01-0.365D+01 0.242D+01 0.301D+01 0.185D+01 Coeff: -0.263D+01-0.365D+01 0.242D+01 0.301D+01 0.185D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=1.64D-05 DE= 1.11D-09 OVMax= 6.72D-05 Cycle 15 Pass 1 IDiag 1: E= -893.629926948525 Delta-E= 0.000000000623 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 15 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -893.629926950636 IErMin= 6 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 8.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D+01-0.493D+01 0.612D+01-0.481D+01-0.411D+00 0.180D+01 Coeff: 0.323D+01-0.493D+01 0.612D+01-0.481D+01-0.411D+00 0.180D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=9.56D-06 DE= 6.23D-10 OVMax= 3.62D-05 Cycle 16 Pass 1 IDiag 1: E= -893.629926948420 Delta-E= 0.000000000105 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 16 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -893.629926950636 IErMin= 7 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D+01-0.669D+00 0.131D+01-0.218D+01-0.603D+00 0.508D+00 Coeff-Com: 0.984D+00 Coeff: 0.166D+01-0.669D+00 0.131D+01-0.218D+01-0.603D+00 0.508D+00 Coeff: 0.984D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=2.78D-06 DE= 1.05D-10 OVMax= 9.21D-06 Cycle 17 Pass 1 IDiag 1: E= -893.629926948420 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 17 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -893.629926950636 IErMin= 8 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D+00 0.356D+00-0.555D+00 0.630D+00 0.928D-01-0.213D+00 Coeff-Com: -0.755D-01 0.117D+01 Coeff: -0.407D+00 0.356D+00-0.555D+00 0.630D+00 0.928D-01-0.213D+00 Coeff: -0.755D-01 0.117D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=3.29D-07 DE=-2.27D-13 OVMax= 9.36D-07 SCF Done: E(UHF) = -893.629926948 A.U. after 17 cycles Convg = 0.7896D-08 -V/T = 2.0010 S**2 = 1.2252 KE= 8.927558928520D+02 PE=-3.253958918605D+03 EE= 8.959810887564D+02 Annihilation of the first spin contaminant: S**2 before annihilation 1.2252, after 0.8965 Leave Link 502 at Mon Aug 24 17:18:19 2009, MaxMem= 536870912 cpu: 231.0 (Enter /usr/appli/gaussian03/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Aug 24 17:18:21 2009, MaxMem= 536870912 cpu: 2.3 (Enter /usr/appli/gaussian03/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 24 17:18:21 2009, MaxMem= 536870912 cpu: 0.0 (Enter /usr/appli/gaussian03/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Aug 24 17:18:24 2009, MaxMem= 536870912 cpu: 24.3 (Enter /usr/appli/gaussian03/g03/l716.exe) Dipole =-7.42850388D-01 5.41811688D-02 1.01736704D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000073 -0.000000253 0.000000117 2 6 0.000001182 0.000002067 -0.000000795 3 6 0.000000001 -0.000000239 0.000000343 4 6 0.000000106 0.000000005 -0.000000500 5 6 0.000000137 -0.000000030 0.000000033 6 6 0.000000161 -0.000000036 0.000000146 7 1 -0.000000097 -0.000000004 -0.000000185 8 1 0.000000018 -0.000000071 0.000000180 9 1 0.000000228 0.000000032 0.000000123 10 1 -0.000000009 0.000000003 -0.000000268 11 17 0.000000041 0.000000003 -0.000000038 12 1 -0.000000936 -0.000001303 0.000000835 13 7 -0.000000816 -0.000000548 -0.000000377 14 8 0.000000132 -0.000000083 0.000000155 15 8 -0.000000075 0.000000457 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000512 Leave Link 716 at Mon Aug 24 17:18:24 2009, MaxMem= 536870912 cpu: 0.0 (Enter /usr/appli/gaussian03/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001792 RMS 0.000000284 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00084 0.00286 0.01240 0.01398 0.01582 Eigenvalues --- 0.01819 0.02156 0.02200 0.02658 0.05008 Eigenvalues --- 0.06593 0.06968 0.09415 0.12535 0.12797 Eigenvalues --- 0.13147 0.14242 0.18928 0.18981 0.19404 Eigenvalues --- 0.20788 0.21112 0.24223 0.28720 0.29979 Eigenvalues --- 0.31701 0.33072 0.33649 0.36953 0.39393 Eigenvalues --- 0.40325 0.40446 0.40482 0.40623 0.43053 Eigenvalues --- 0.45133 0.49814 0.75482 1.057641000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 0.00000 0.00000 0.00000 0.00000 2.84162 R2 2.58966 0.00000 0.00000 0.00000 0.00000 2.58966 R3 2.02742 0.00000 0.00000 0.00000 0.00000 2.02742 R4 2.82861 0.00000 0.00000 0.00000 0.00000 2.82861 R5 2.05249 0.00000 0.00000 0.00000 0.00001 2.05250 R6 2.86959 0.00000 0.00000 0.00000 0.00000 2.86959 R7 2.59093 0.00000 0.00000 0.00000 0.00000 2.59094 R8 2.02773 0.00000 0.00000 0.00000 0.00000 2.02773 R9 2.67503 0.00000 0.00000 0.00000 0.00000 2.67503 R10 2.02898 0.00000 0.00000 0.00000 0.00000 2.02898 R11 2.67572 0.00000 0.00000 0.00000 0.00000 2.67572 R12 3.27445 0.00000 0.00000 0.00000 0.00000 3.27445 R13 2.02922 0.00000 0.00000 0.00000 0.00000 2.02922 R14 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 R15 2.25467 0.00000 0.00000 0.00000 0.00000 2.25467 A1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A2 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 A3 2.11664 0.00000 0.00000 0.00000 0.00000 2.11664 A4 1.99528 0.00000 0.00000 0.00000 0.00000 1.99528 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 1.88507 0.00000 0.00000 0.00001 0.00001 1.88508 A7 1.93989 0.00000 0.00000 0.00000 -0.00001 1.93989 A8 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A9 1.77430 0.00000 0.00000 0.00000 0.00000 1.77430 A10 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A11 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 A12 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A13 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A14 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A15 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A16 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 A17 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A18 2.08418 0.00000 0.00000 0.00000 0.00000 2.08418 A19 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A20 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A21 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A22 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 A23 2.01600 0.00000 0.00000 0.00000 0.00000 2.01600 A24 2.19293 0.00000 0.00000 0.00000 0.00000 2.19293 D1 0.03051 0.00000 0.00000 -0.00001 0.00000 0.03051 D2 -2.16286 0.00000 0.00000 0.00000 0.00000 -2.16285 D3 2.19981 0.00000 0.00001 0.00000 0.00001 2.19981 D4 -3.12022 0.00000 0.00000 -0.00001 0.00000 -3.12022 D5 0.96960 0.00000 0.00000 0.00000 0.00000 0.96960 D6 -0.95092 0.00000 0.00001 0.00000 0.00001 -0.95092 D7 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D8 3.12818 0.00000 0.00000 0.00000 0.00000 3.12818 D9 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D10 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00390 D11 -0.03911 0.00000 0.00000 0.00001 0.00000 -0.03910 D12 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D13 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 D14 -0.98576 0.00000 0.00000 0.00001 0.00000 -0.98576 D15 -2.17877 0.00000 -0.00001 0.00000 -0.00001 -2.17877 D16 0.97708 0.00000 -0.00001 0.00000 -0.00001 0.97707 D17 -2.05498 0.00000 -0.00001 -0.00008 -0.00010 -2.05508 D18 1.09287 0.00000 -0.00001 -0.00007 -0.00008 1.09278 D19 0.14708 0.00000 -0.00001 -0.00008 -0.00009 0.14699 D20 -2.98826 0.00000 -0.00001 -0.00007 -0.00007 -2.98833 D21 2.21270 0.00000 -0.00001 -0.00008 -0.00010 2.21260 D22 -0.92264 0.00000 -0.00001 -0.00007 -0.00008 -0.92272 D23 0.02519 0.00000 0.00000 0.00000 0.00000 0.02519 D24 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11751 D25 -3.13105 0.00000 0.00000 -0.00001 0.00000 -3.13105 D26 0.00943 0.00000 0.00000 0.00000 0.00000 0.00943 D27 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D28 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D29 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D30 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D31 -0.00884 0.00000 0.00000 0.00000 0.00000 -0.00884 D32 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.943893D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3704 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5185 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3711 -DE/DX = 0.0 ! ! R8 R(3,8) 1.073 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4156 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0737 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4159 -DE/DX = 0.0 ! ! R12 R(5,11) 1.7328 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0738 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1881 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1931 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5926 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.2746 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.3211 -DE/DX = 0.0 ! ! A5 A(1,2,12) 109.7677 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.0065 -DE/DX = 0.0 ! ! A7 A(3,2,12) 111.1477 -DE/DX = 0.0 ! ! A8 A(3,2,13) 111.1581 -DE/DX = 0.0 ! ! A9 A(12,2,13) 101.6601 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7393 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.7316 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.524 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.599 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.1033 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.2977 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1072 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.4779 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.4149 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6056 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.0091 -DE/DX = 0.0 ! ! A21 A(5,6,10) 119.3846 -DE/DX = 0.0 ! ! A22 A(2,13,14) 118.8453 -DE/DX = 0.0 ! ! A23 A(2,13,15) 115.5082 -DE/DX = 0.0 ! ! A24 A(14,13,15) 125.6454 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.7483 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -123.9227 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 126.0397 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7754 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) 55.5537 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -54.4839 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.4655 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 179.2316 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9203 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.2231 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -2.2406 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 178.5762 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) 122.7034 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -56.4798 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -124.8342 -DE/DX = 0.0 ! ! D16 D(13,2,3,8) 55.9826 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) -117.7419 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) 62.6166 -DE/DX = 0.0 ! ! D19 D(3,2,13,14) 8.427 -DE/DX = 0.0 ! ! D20 D(3,2,13,15) -171.2145 -DE/DX = 0.0 ! ! D21 D(12,2,13,14) 126.7781 -DE/DX = 0.0 ! ! D22 D(12,2,13,15) -52.8635 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.4434 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.6203 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -179.3959 -DE/DX = 0.0 ! ! D26 D(8,3,4,9) 0.5404 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0119 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.9909 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -179.9249 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 0.0724 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.5064 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.7946 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 179.4964 -DE/DX = 0.0 ! ! D34 D(11,5,6,10) -0.2026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 14 0.005 Angstoms. Leave Link 103 at Mon Aug 24 17:18:24 2009, MaxMem= 536870912 cpu: 0.8 (Enter /usr/appli/gaussian03/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000251 0.001151 -0.000318 2 6 0 0.001095 0.001079 1.503405 3 6 0 1.365436 0.002121 2.119111 4 6 0 2.502146 -0.042534 1.353793 5 6 0 2.419195 -0.060870 -0.059218 6 6 0 1.166621 -0.033509 -0.718888 7 1 0 -0.954636 0.020831 -0.489029 8 1 0 1.429974 0.025719 3.189935 9 1 0 3.467305 -0.062952 1.823756 10 1 0 1.136030 -0.045040 -1.792207 11 17 0 3.874427 -0.117677 -0.998122 12 1 0 -0.594078 -0.829763 1.871037 13 7 0 -0.813216 1.193545 1.973333 14 8 0 -0.275316 2.039506 2.610955 15 8 0 -1.964906 1.184147 1.661791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.521053 1.496837 0.000000 4 C 2.845172 2.505901 1.371063 0.000000 5 C 2.420456 2.879729 2.420639 1.415563 0.000000 6 C 1.370388 2.509628 2.845178 2.465708 1.415929 7 H 1.072863 2.209888 3.490771 3.917825 3.402080 8 H 3.496058 2.210585 1.073027 2.127353 3.397507 9 H 3.918140 3.481571 2.123517 1.073692 2.155025 10 H 2.122026 3.485866 3.918323 3.429810 2.156389 11 Cl 4.002371 4.612423 4.003315 2.724024 1.732763 12 H 2.132044 1.086132 2.143191 3.236336 3.660177 13 N 2.445164 1.518522 2.487422 3.592123 4.019117 14 O 3.324090 2.336291 2.661750 3.691834 4.336104 15 O 2.832653 2.299977 3.563356 4.642646 4.871579 6 7 8 9 10 6 C 0.000000 7 H 2.134366 0.000000 8 H 3.918132 4.384195 0.000000 9 H 3.429148 4.990948 2.454593 0.000000 10 H 1.073816 2.464446 4.991307 4.302366 0.000000 11 Cl 2.723467 4.857799 4.851365 2.851621 2.852134 12 H 3.231376 2.534448 2.562836 4.133409 4.126550 13 N 3.559982 2.731023 2.806392 4.463633 4.417346 14 O 4.179046 3.761174 2.701586 4.364313 5.071988 15 O 4.117861 2.645747 3.899024 5.575877 4.801750 11 12 13 14 15 11 Cl 0.000000 12 H 5.357861 0.000000 13 N 5.702881 2.037710 0.000000 14 O 5.907558 2.980234 1.188086 0.000000 15 O 6.547343 2.445156 1.193120 2.118317 0.000000 Stoichiometry C6H5ClNO2(2) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465958 1.286775 0.326108 2 6 0 1.222504 0.040752 0.695227 3 6 0 0.402057 -1.210797 0.663397 4 6 0 -0.936348 -1.188480 0.366769 5 6 0 -1.583652 0.029530 0.048546 6 6 0 -0.871050 1.252888 0.027402 7 1 0 1.016057 2.207803 0.314602 8 1 0 0.893583 -2.136076 0.895017 9 1 0 -1.504583 -2.099461 0.373011 10 1 0 -1.389024 2.160142 -0.220944 11 17 0 -3.276429 0.024199 -0.321516 12 1 0 1.698283 0.172899 1.662622 13 7 0 2.424893 -0.068524 -0.225767 14 8 0 2.506508 -1.004288 -0.953251 15 8 0 3.220232 0.816659 -0.139607 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2430033 0.6001355 0.5468976 Leave Link 202 at Mon Aug 24 17:18:25 2009, MaxMem= 536870912 cpu: 0.4 (Enter /usr/appli/gaussian03/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -104.84331 -20.61354 -20.60596 -15.85666 -11.32782 Alpha occ. eigenvalues -- -11.32518 -11.28044 -11.27781 -11.26302 -11.26145 Alpha occ. eigenvalues -- -10.57658 -8.04472 -8.04383 -8.04260 -1.64131 Alpha occ. eigenvalues -- -1.42660 -1.21592 -1.16268 -1.06231 -1.06171 Alpha occ. eigenvalues -- -0.94335 -0.86353 -0.84271 -0.77964 -0.75765 Alpha occ. eigenvalues -- -0.73599 -0.70440 -0.68161 -0.65898 -0.62601 Alpha occ. eigenvalues -- -0.61051 -0.57293 -0.55099 -0.52737 -0.50213 Alpha occ. eigenvalues -- -0.49635 -0.46753 -0.45737 -0.45333 -0.42701 Alpha occ. eigenvalues -- -0.33946 Alpha virt. eigenvalues -- 0.11035 0.13483 0.17820 0.22390 0.24300 Alpha virt. eigenvalues -- 0.26937 0.27427 0.30120 0.31194 0.35191 Alpha virt. eigenvalues -- 0.37936 0.40004 0.43082 0.44391 0.52682 Alpha virt. eigenvalues -- 0.57009 0.57533 0.59469 0.61196 0.62311 Alpha virt. eigenvalues -- 0.65889 0.66778 0.70737 0.73385 0.74554 Alpha virt. eigenvalues -- 0.75552 0.77034 0.79154 0.79869 0.80833 Alpha virt. eigenvalues -- 0.83140 0.83753 0.87819 0.91128 0.93577 Alpha virt. eigenvalues -- 0.95811 0.97714 0.99002 1.03681 1.04674 Alpha virt. eigenvalues -- 1.05120 1.07070 1.07398 1.08929 1.09219 Alpha virt. eigenvalues -- 1.11673 1.12716 1.13499 1.15949 1.18917 Alpha virt. eigenvalues -- 1.20002 1.21174 1.22586 1.25620 1.27684 Alpha virt. eigenvalues -- 1.29200 1.31235 1.35294 1.36217 1.37984 Alpha virt. eigenvalues -- 1.40947 1.49347 1.53944 1.56280 1.58691 Alpha virt. eigenvalues -- 1.61065 1.61725 1.65485 1.67718 1.70375 Alpha virt. eigenvalues -- 1.78815 1.81199 1.81680 1.87287 1.93816 Alpha virt. eigenvalues -- 1.98360 2.00472 2.06892 2.09744 2.11798 Alpha virt. eigenvalues -- 2.13993 2.15206 2.18640 2.21415 2.22102 Alpha virt. eigenvalues -- 2.26391 2.27486 2.28915 2.29375 2.33240 Alpha virt. eigenvalues -- 2.37217 2.38360 2.41258 2.43939 2.46298 Alpha virt. eigenvalues -- 2.57422 2.59391 2.65355 2.68656 2.70457 Alpha virt. eigenvalues -- 2.73616 2.74123 2.76011 2.78367 2.79867 Alpha virt. eigenvalues -- 2.82537 2.88646 2.89462 2.91723 2.94695 Alpha virt. eigenvalues -- 2.98030 3.00970 3.04652 3.07296 3.10147 Alpha virt. eigenvalues -- 3.14867 3.24368 3.27516 3.32331 3.38736 Alpha virt. eigenvalues -- 3.42192 3.53502 3.58568 3.61626 3.67948 Alpha virt. eigenvalues -- 3.73146 3.88909 4.08420 4.10169 4.29653 Alpha virt. eigenvalues -- 4.31435 4.46590 4.58275 4.63909 4.74660 Alpha virt. eigenvalues -- 4.86656 4.94203 5.18461 Beta occ. eigenvalues -- -104.84323 -20.61299 -20.60637 -15.85279 -11.32985 Beta occ. eigenvalues -- -11.30745 -11.27780 -11.27632 -11.26302 -11.26023 Beta occ. eigenvalues -- -10.57648 -8.04713 -8.04250 -8.04125 -1.63808 Beta occ. eigenvalues -- -1.42589 -1.19899 -1.14533 -1.06708 -1.05555 Beta occ. eigenvalues -- -0.90764 -0.85379 -0.82848 -0.77500 -0.75111 Beta occ. eigenvalues -- -0.73314 -0.69768 -0.66818 -0.65466 -0.62513 Beta occ. eigenvalues -- -0.59932 -0.54901 -0.52671 -0.52325 -0.49440 Beta occ. eigenvalues -- -0.48614 -0.46774 -0.45834 -0.44153 -0.39898 Beta virt. eigenvalues -- 0.06596 0.11491 0.16350 0.19209 0.23526 Beta virt. eigenvalues -- 0.25137 0.26993 0.28215 0.30500 0.31808 Beta virt. eigenvalues -- 0.37383 0.39016 0.40940 0.43510 0.44532 Beta virt. eigenvalues -- 0.53458 0.57149 0.58051 0.60570 0.61714 Beta virt. eigenvalues -- 0.62267 0.66102 0.68291 0.71442 0.75241 Beta virt. eigenvalues -- 0.75803 0.76135 0.78119 0.79504 0.80154 Beta virt. eigenvalues -- 0.81141 0.82870 0.87743 0.89508 0.91352 Beta virt. eigenvalues -- 0.95306 0.96153 0.99489 0.99637 1.04325 Beta virt. eigenvalues -- 1.05235 1.05594 1.06390 1.08021 1.09294 Beta virt. eigenvalues -- 1.09624 1.12235 1.13244 1.13959 1.17021 Beta virt. eigenvalues -- 1.18616 1.20379 1.21447 1.23148 1.26009 Beta virt. eigenvalues -- 1.27933 1.29591 1.31687 1.35683 1.36812 Beta virt. eigenvalues -- 1.38936 1.41486 1.50137 1.54859 1.56730 Beta virt. eigenvalues -- 1.59320 1.61166 1.63162 1.66094 1.68053 Beta virt. eigenvalues -- 1.70716 1.80020 1.81583 1.82559 1.88621 Beta virt. eigenvalues -- 1.95270 1.98781 2.01811 2.06900 2.09949 Beta virt. eigenvalues -- 2.12190 2.14151 2.15865 2.19140 2.21359 Beta virt. eigenvalues -- 2.23411 2.27129 2.28612 2.29742 2.31151 Beta virt. eigenvalues -- 2.35008 2.37573 2.38342 2.41485 2.45209 Beta virt. eigenvalues -- 2.46574 2.58719 2.60017 2.66257 2.69093 Beta virt. eigenvalues -- 2.70725 2.73837 2.74439 2.76647 2.78942 Beta virt. eigenvalues -- 2.80160 2.82477 2.89031 2.89882 2.92123 Beta virt. eigenvalues -- 2.95318 2.98414 3.01387 3.04793 3.07609 Beta virt. eigenvalues -- 3.10484 3.15505 3.24554 3.27724 3.32582 Beta virt. eigenvalues -- 3.38716 3.42490 3.53847 3.58712 3.61625 Beta virt. eigenvalues -- 3.68051 3.73499 3.89000 4.08566 4.10427 Beta virt. eigenvalues -- 4.29948 4.31578 4.47506 4.57974 4.64749 Beta virt. eigenvalues -- 4.75290 4.87254 4.94052 5.18785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058479 0.355752 -0.039480 -0.010823 -0.053884 0.528132 2 C 0.355752 5.061401 0.348431 -0.037394 -0.014621 -0.048219 3 C -0.039480 0.348431 5.042069 0.520569 -0.052351 -0.011050 4 C -0.010823 -0.037394 0.520569 4.909798 0.442944 -0.053444 5 C -0.053884 -0.014621 -0.052351 0.442944 5.247541 0.444027 6 C 0.528132 -0.048219 -0.011050 -0.053444 0.444027 4.904549 7 H 0.398726 -0.031726 0.002351 -0.000026 0.002304 -0.022580 8 H 0.002192 -0.031452 0.398705 -0.021739 0.002398 0.000075 9 H 0.000003 0.002311 -0.025708 0.400945 -0.030694 0.002137 10 H -0.026847 0.002638 -0.000020 0.002123 -0.030555 0.401361 11 Cl 0.002785 0.000003 0.002848 -0.062063 0.209431 -0.062436 12 H -0.033687 0.418144 -0.035921 -0.000643 0.000747 -0.000431 13 N -0.061139 0.228422 -0.061843 0.002424 -0.000446 0.001948 14 O 0.002705 -0.085323 0.008132 -0.000676 0.000034 -0.000113 15 O 0.003836 -0.091475 0.005282 -0.000085 0.000000 0.000551 7 8 9 10 11 12 1 C 0.398726 0.002192 0.000003 -0.026847 0.002785 -0.033687 2 C -0.031726 -0.031452 0.002311 0.002638 0.000003 0.418144 3 C 0.002351 0.398705 -0.025708 -0.000020 0.002848 -0.035921 4 C -0.000026 -0.021739 0.400945 0.002123 -0.062063 -0.000643 5 C 0.002304 0.002398 -0.030694 -0.030555 0.209431 0.000747 6 C -0.022580 0.000075 0.002137 0.401361 -0.062436 -0.000431 7 H 0.453698 -0.000068 0.000005 -0.002239 -0.000072 -0.000623 8 H -0.000068 0.468470 -0.002282 0.000005 -0.000078 -0.000441 9 H 0.000005 -0.002282 0.466609 -0.000082 -0.000249 -0.000093 10 H -0.002239 0.000005 -0.000082 0.466331 -0.000258 -0.000084 11 Cl -0.000072 -0.000078 -0.000249 -0.000258 16.894932 0.000006 12 H -0.000623 -0.000441 -0.000093 -0.000084 0.000006 0.492503 13 N -0.003133 -0.001791 -0.000010 -0.000018 0.000000 -0.052790 14 O 0.000128 0.001807 -0.000010 0.000000 0.000000 0.001902 15 O 0.005057 0.000019 0.000000 -0.000001 0.000000 0.003831 13 14 15 1 C -0.061139 0.002705 0.003836 2 C 0.228422 -0.085323 -0.091475 3 C -0.061843 0.008132 0.005282 4 C 0.002424 -0.000676 -0.000085 5 C -0.000446 0.000034 0.000000 6 C 0.001948 -0.000113 0.000551 7 H -0.003133 0.000128 0.005057 8 H -0.001791 0.001807 0.000019 9 H -0.000010 -0.000010 0.000000 10 H -0.000018 0.000000 -0.000001 11 Cl 0.000000 0.000000 0.000000 12 H -0.052790 0.001902 0.003831 13 N 5.739495 0.343547 0.295459 14 O 0.343547 8.265949 -0.095902 15 O 0.295459 -0.095902 8.332043 Mulliken atomic charges: 1 1 C -0.126750 2 C -0.076891 3 C -0.102016 4 C -0.091912 5 C -0.166876 6 C -0.084507 7 H 0.198197 8 H 0.184180 9 H 0.187116 10 H 0.187646 11 Cl 0.015151 12 H 0.207583 13 N 0.569875 14 O -0.442180 15 O -0.458616 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071446 2 C 0.130692 3 C 0.082164 4 C 0.095204 5 C -0.166876 6 C 0.103139 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl 0.015151 12 H 0.000000 13 N 0.569875 14 O -0.442180 15 O -0.458616 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.983827 -0.009869 -0.003565 0.002658 -0.020609 -0.007437 2 C -0.009869 -0.193809 -0.005525 -0.004997 -0.000731 -0.003971 3 C -0.003565 -0.005525 0.978617 -0.002873 -0.020394 0.002745 4 C 0.002658 -0.004997 -0.002873 -0.821242 -0.006963 0.006315 5 C -0.020609 -0.000731 -0.020394 -0.006963 1.107802 -0.004257 6 C -0.007437 -0.003971 0.002745 0.006315 -0.004257 -0.815542 7 H -0.003873 0.000344 0.000152 -0.000131 0.000174 0.001090 8 H 0.000153 0.000104 -0.002105 0.000710 0.000194 -0.000139 9 H 0.000033 0.000019 -0.001746 0.004595 -0.001840 -0.000155 10 H -0.001720 0.000014 0.000033 -0.000157 -0.001825 0.004604 11 Cl 0.000511 -0.000050 0.000508 0.006808 -0.096805 0.006640 12 H -0.014911 0.026940 -0.014353 -0.000176 0.000573 -0.000049 13 N -0.017944 -0.028767 -0.015677 0.000798 0.000205 0.000584 14 O 0.001223 0.003228 -0.003270 -0.000159 0.000000 -0.000048 15 O -0.000541 0.006333 0.000500 -0.000006 -0.000002 0.000014 7 8 9 10 11 12 1 C -0.003873 0.000153 0.000033 -0.001720 0.000511 -0.014911 2 C 0.000344 0.000104 0.000019 0.000014 -0.000050 0.026940 3 C 0.000152 -0.002105 -0.001746 0.000033 0.000508 -0.014353 4 C -0.000131 0.000710 0.004595 -0.000157 0.006808 -0.000176 5 C 0.000174 0.000194 -0.001840 -0.001825 -0.096805 0.000573 6 C 0.001090 -0.000139 -0.000155 0.004604 0.006640 -0.000049 7 H -0.058401 0.000010 -0.000001 0.000065 0.000005 0.000339 8 H 0.000010 -0.059953 0.000059 -0.000001 0.000006 0.000269 9 H -0.000001 0.000059 0.044830 -0.000007 -0.000073 -0.000011 10 H 0.000065 -0.000001 -0.000007 0.044545 -0.000071 -0.000012 11 Cl 0.000005 0.000006 -0.000073 -0.000071 0.062684 -0.000003 12 H 0.000339 0.000269 -0.000011 -0.000012 -0.000003 0.071809 13 N 0.000330 0.000359 0.000007 0.000008 -0.000002 -0.020744 14 O -0.000003 0.000058 -0.000002 0.000000 0.000000 0.000468 15 O 0.000228 0.000003 0.000000 0.000000 0.000000 0.001495 13 14 15 1 C -0.017944 0.001223 -0.000541 2 C -0.028767 0.003228 0.006333 3 C -0.015677 -0.003270 0.000500 4 C 0.000798 -0.000159 -0.000006 5 C 0.000205 0.000000 -0.000002 6 C 0.000584 -0.000048 0.000014 7 H 0.000330 -0.000003 0.000228 8 H 0.000359 0.000058 0.000003 9 H 0.000007 -0.000002 0.000000 10 H 0.000008 0.000000 0.000000 11 Cl -0.000002 0.000000 0.000000 12 H -0.020744 0.000468 0.001495 13 N 0.157204 -0.011707 -0.008805 14 O -0.011707 0.017563 0.000621 15 O -0.008805 0.000621 -0.008041 Mulliken atomic spin densities: 1 1 C 0.907937 2 C -0.210736 3 C 0.913046 4 C -0.814819 5 C 0.955522 6 C -0.809605 7 H -0.059671 8 H -0.060273 9 H 0.045709 10 H 0.045477 11 Cl -0.019842 12 H 0.051635 13 N 0.055848 14 O 0.007974 15 O -0.008202 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1904.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8881 Y= 0.1377 Z= 2.5859 Tot= 3.2048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7251 YY= -59.4303 ZZ= -64.9698 XY= -0.7793 XZ= 5.8000 YZ= -2.8526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6834 YY= 8.6115 ZZ= 3.0719 XY= -0.7793 XZ= 5.8000 YZ= -2.8526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3535 YYY= 0.4758 ZZZ= -3.5759 XYY= -4.2501 XXY= -7.5030 XXZ= 11.8930 XZZ= 6.9201 YZZ= 0.8884 YYZ= 1.8313 XYZ= -3.4587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2000.3374 YYYY= -337.4403 ZZZZ= -153.4618 XXXY= -28.3295 XXXZ= 38.8857 YYYX= 2.3875 YYYZ= -7.1799 ZZZX= 2.0191 ZZZY= 2.7133 XXYY= -377.3478 XXZZ= -337.5511 YYZZ= -93.3258 XXYZ= -11.3958 YYXZ= 5.6775 ZZXY= 3.4151 N-N= 5.715920100485D+02 E-N=-3.253958918072D+03 KE= 8.927558928520D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15864 178.34326 63.63731 59.48891 2 C(13) -0.07431 -83.53383 -29.80695 -27.86389 3 C(13) 0.15884 178.56294 63.71569 59.56218 4 C(13) -0.15019 -168.84396 -60.24772 -56.32028 5 C(13) 0.20068 225.60233 80.50052 75.25284 6 C(13) -0.14914 -167.65920 -59.82497 -55.92509 7 H(1) -0.02113 -94.43624 -33.69720 -31.50054 8 H(1) -0.02100 -93.86256 -33.49250 -31.30918 9 H(1) 0.01614 72.13674 25.74018 24.06222 10 H(1) 0.01607 71.82573 25.62921 23.95848 11 Cl(35) 0.01777 7.79319 2.78080 2.59953 12 H(1) 0.02843 127.07530 45.34363 42.38776 13 N(14) 0.10251 33.12244 11.81891 11.04846 14 O(17) 0.00543 -3.29357 -1.17523 -1.09862 15 O(17) -0.00354 2.14591 0.76571 0.71580 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.329111 -0.325151 0.654262 2 Atom 0.005566 0.004495 -0.010060 3 Atom -0.334688 -0.330873 0.665562 4 Atom 0.247338 0.244719 -0.492057 5 Atom -0.327406 -0.387572 0.714979 6 Atom 0.244090 0.242373 -0.486463 7 Atom -0.029241 0.034989 -0.005748 8 Atom -0.035477 0.036621 -0.001144 9 Atom 0.018876 -0.014070 -0.004806 10 Atom 0.021857 -0.013435 -0.008422 11 Atom -0.451006 -0.002602 0.453608 12 Atom -0.000822 0.005848 -0.005026 13 Atom 0.079542 -0.077774 -0.001768 14 Atom -0.010333 -0.009407 0.019740 15 Atom 0.029120 -0.009935 -0.019185 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.027430 -0.226578 0.144557 2 Atom 0.001087 0.008902 -0.002228 3 Atom -0.036638 -0.225429 0.143474 4 Atom 0.019964 0.170972 -0.109363 5 Atom -0.035764 -0.239795 0.164094 6 Atom 0.028875 0.173130 -0.109039 7 Atom 0.043785 -0.013672 0.003220 8 Atom -0.041862 -0.001827 -0.014289 9 Atom -0.030183 0.010336 -0.005675 10 Atom 0.029897 0.002437 0.007484 11 Atom -0.017821 -0.213906 0.070841 12 Atom 0.000825 0.002267 -0.001607 13 Atom -0.019647 -0.097226 -0.005947 14 Atom 0.002565 -0.026194 -0.003346 15 Atom 0.025571 -0.047988 0.014208 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3793 -50.901 -18.163 -16.979 0.9659 -0.1212 0.2287 1 C(13) Bbb -0.3452 -46.329 -16.531 -15.454 0.1490 0.9829 -0.1084 Bcc 0.7246 97.230 34.694 32.432 -0.2116 0.1388 0.9674 Baa -0.0144 -1.935 -0.690 -0.645 -0.4094 0.1299 0.9031 2 C(13) Bbb 0.0048 0.647 0.231 0.216 0.0401 0.9914 -0.1245 Bcc 0.0096 1.288 0.460 0.430 0.9115 0.0148 0.4111 Baa -0.3841 -51.544 -18.392 -17.193 0.9683 0.1677 0.1850 3 C(13) Bbb -0.3505 -47.028 -16.781 -15.687 -0.1370 0.9762 -0.1682 Bcc 0.7346 98.572 35.173 32.880 -0.2088 0.1376 0.9682 Baa -0.5453 -73.174 -26.110 -24.408 -0.2121 0.1393 0.9673 4 C(13) Bbb 0.2597 34.852 12.436 11.625 0.1812 0.9782 -0.1011 Bcc 0.2856 38.322 13.674 12.783 0.9603 -0.1538 0.2328 Baa -0.4115 -55.219 -19.703 -18.419 0.0250 0.9900 -0.1389 5 C(13) Bbb -0.3799 -50.982 -18.192 -17.006 0.9770 0.0053 0.2132 Bcc 0.7914 106.201 37.895 35.425 -0.2118 0.1410 0.9671 Baa -0.5416 -72.680 -25.934 -24.244 -0.2180 0.1423 0.9655 6 C(13) Bbb 0.2579 34.605 12.348 11.543 -0.1295 0.9763 -0.1732 Bcc 0.2837 38.075 13.586 12.701 0.9673 0.1628 0.1944 Baa -0.0552 -29.453 -10.510 -9.824 0.8633 -0.4286 0.2666 7 H(1) Bbb -0.0022 -1.147 -0.409 -0.383 -0.2136 0.1683 0.9623 Bcc 0.0574 30.600 10.919 10.207 0.4573 0.8877 -0.0538 Baa -0.0558 -29.752 -10.616 -9.924 0.8933 0.4267 0.1415 8 H(1) Bbb -0.0026 -1.382 -0.493 -0.461 -0.2133 0.1253 0.9689 Bcc 0.0584 31.134 11.109 10.385 -0.3957 0.8957 -0.2030 Baa -0.0320 -17.068 -6.090 -5.693 0.5126 0.8585 -0.0157 9 H(1) Bbb -0.0079 -4.219 -1.505 -1.407 -0.2111 0.1437 0.9668 Bcc 0.0399 21.286 7.595 7.100 0.8323 -0.4923 0.2549 Baa -0.0317 -16.930 -6.041 -5.647 -0.4668 0.8551 -0.2257 10 H(1) Bbb -0.0079 -4.220 -1.506 -1.408 -0.2167 0.1369 0.9666 Bcc 0.0396 21.150 7.547 7.055 0.8574 0.5001 0.1213 Baa -0.4990 -26.119 -9.320 -8.712 0.9758 0.0038 0.2188 11 Cl(35) Bbb -0.0130 -0.678 -0.242 -0.226 0.0271 0.9901 -0.1379 Bcc 0.5120 26.797 9.562 8.938 -0.2172 0.1405 0.9660 Baa -0.0063 -3.352 -1.196 -1.118 -0.3981 0.1470 0.9055 12 H(1) Bbb 0.0002 0.088 0.031 0.029 0.9142 -0.0182 0.4048 Bcc 0.0061 3.264 1.165 1.089 0.0760 0.9890 -0.1272 Baa -0.0894 -3.449 -1.231 -1.151 0.3528 0.8221 0.4470 13 N(14) Bbb -0.0556 -2.144 -0.765 -0.715 0.4255 -0.5664 0.7058 Bcc 0.1450 5.594 1.996 1.866 0.8334 -0.0588 -0.5495 Baa -0.0255 1.847 0.659 0.616 0.8661 -0.0343 0.4987 14 O(17) Bbb -0.0098 0.708 0.252 0.236 -0.0169 0.9951 0.0978 Bcc 0.0353 -2.554 -0.911 -0.852 -0.4996 -0.0931 0.8612 Baa -0.0617 4.468 1.594 1.490 0.5127 -0.4530 0.7293 15 O(17) Bbb -0.0001 0.004 0.002 0.001 0.0583 0.8659 0.4969 Bcc 0.0618 -4.472 -1.596 -1.492 0.8566 0.2122 -0.4703 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Aug 24 17:18:26 2009, MaxMem= 536870912 cpu: 3.8 (Enter /usr/appli/gaussian03/g03/l9999.exe) Final structure in terms of initial Z-matrix: C C,1,r0 C,2,r1,1,a0 C,3,r2,2,a1,1,d0,0 C,4,r3,3,a2,2,d1,0 C,1,r4,2,a3,3,d2,0 H,1,r5,2,a4,3,d3,0 H,3,r6,2,a5,1,d4,0 H,4,r7,3,a6,2,d5,0 H,6,r8,1,a7,2,d6,0 Cl,5,r9,4,a8,3,d7,0 H,2,r10,1,a9,3,d8,0 N,2,r11,1,a10,3,d9,0 O,13,r12,2,a11,1,d10,0 O,13,r13,2,a12,1,d11,0 Variables: r0=1.5037229 r1=1.49683738 r2=1.37106332 r3=1.41556299 r4=1.37038837 r5=1.07286312 r6=1.07302674 r7=1.07369223 r8=1.07381642 r9=1.73276321 r10=1.08613167 r11=1.51852244 r12=1.18808627 r13=1.19312024 a0=114.32107792 a1=121.73933859 a2=120.59895837 a3=121.59261673 a4=117.1306712 a5=117.7316003 a6=120.1032767 a7=120.00905102 a8=119.47789971 a9=109.76770393 a10=108.00650495 a11=118.84528791 a12=115.50818394 d0=-2.24056486 d1=1.4434171 d2=1.74825081 d3=-178.77535846 d4=178.57621643 d5=-178.62034151 d6=179.23163623 d7=-179.99089343 d8=-125.67090896 d9=124.29146899 d10=-117.74188842 d11=62.61655461 1\1\GINC-ALTIXA\FOpt\UHF\6-31G(d,p)\C6H5Cl1N1O2(2)\FUKUMOTO\24-Aug-200 9\0\\#P opt=(calcFC) UHF/6-31g(d,p) geom=check\\clbenzen\\0,2\C,0.0002 507021,0.001151056,-0.0003175377\C,0.0010949265,0.0010785939,1.5034051 209\C,1.3654361905,0.0021213937,2.1191111988\C,2.5021458816,-0.0425335 44,1.3537931942\C,2.4191948494,-0.0608696931,-0.0592182996\C,1.1666209 658,-0.0335085854,-0.7188879275\H,-0.9546361985,0.0208307105,-0.489029 0963\H,1.4299736158,0.025719296,3.1899353885\H,3.4673053781,-0.0629522 872,1.8237561927\H,1.1360298195,-0.0450402521,-1.7922065664\Cl,3.87442 71364,-0.1176766522,-0.9981220735\H,-0.5940777459,-0.8297632447,1.8710 371815\N,-0.813216299,1.193544684,1.9733330318\O,-0.2753161413,2.03950 58475,2.6109552737\O,-1.9649060665,1.1841466587,1.6617912609\\Version= IA64L-G03RevE.01\State=2-A\HF=-893.6299269\S2=1.225168\S2-1=0.\S2A=0.8 96451\RMSD=7.896e-09\RMSF=5.123e-07\Thermal=0.\Dipole=0.4505299,-1.165 4134,-0.1692112\PG=C01 [X(C6H5Cl1N1O2)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 28 minutes 46.4 seconds. File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Mon Aug 24 17:18:26 2009.