Entering Link 1 = C:\Gaussian\l1.exe PID= 236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------------- #p b3lyp/sto-3g guess=read freq geom=allcheck --------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Jun 09 08:32:24 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Wed Jun 09 08:32:26 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.4976 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4224 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4022 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4212 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4976 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.4022 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3443 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.1004 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.096 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1004 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.3443 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.096 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 123.0392 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 117.7892 calculate D2E/DX2 analytically ! ! A3 A(14,1,19) 119.1716 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.857 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7646 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.3784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3537 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6288 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.0174 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7892 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.1716 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 123.0392 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 119.7646 calculate D2E/DX2 analytically ! ! A14 A(4,5,19) 120.857 calculate D2E/DX2 analytically ! ! A15 A(8,5,19) 119.3784 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 126.5934 calculate D2E/DX2 analytically ! ! A17 A(4,9,12) 114.4338 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.9728 calculate D2E/DX2 analytically ! ! A19 A(9,10,11) 122.647 calculate D2E/DX2 analytically ! ! A20 A(9,10,13) 121.2283 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 116.1247 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 114.4338 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 126.5934 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 118.9728 calculate D2E/DX2 analytically ! ! A25 A(14,16,17) 122.647 calculate D2E/DX2 analytically ! ! A26 A(14,16,18) 121.2283 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 116.1247 calculate D2E/DX2 analytically ! ! A28 A(1,19,5) 121.3537 calculate D2E/DX2 analytically ! ! A29 A(1,19,20) 119.0174 calculate D2E/DX2 analytically ! ! A30 A(5,19,20) 119.6288 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D7 D(19,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,19,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,20) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,1,19,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,1,19,20) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,19) 0.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,19) 180.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,19,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,19,20) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,5,19,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,20) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,14,16,17) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,14,16,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,17) 180.0 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 09 08:32:28 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Wed Jun 09 08:32:30 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Jun 09 08:32:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\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. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Wed Jun 09 08:32:35 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 09 08:32:36 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Wed Jun 09 08:32:39 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed 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. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266578410 DIIS: error= 4.62D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266578410 IErMin= 1 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.19D-05 OVMax= 7.73D-06 Cycle 2 Pass 1 IDiag 1: E= -382.308266579163 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266579163 IErMin= 2 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D+00 0.563D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=1.22D-05 DE=-7.53D-10 OVMax= 1.01D-05 Cycle 3 Pass 1 IDiag 1: E= -382.308266579827 Delta-E= -0.000000000663 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308266579827 IErMin= 3 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.296D+00 0.677D+00 Coeff: 0.270D-01 0.296D+00 0.677D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=6.20D-06 DE=-6.63D-10 OVMax= 5.15D-06 Cycle 4 Pass 1 IDiag 1: E= -382.308266579946 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579946 IErMin= 4 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-02 0.157D+00 0.425D+00 0.425D+00 Coeff: -0.796D-02 0.157D+00 0.425D+00 0.425D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=1.94D-06 DE=-1.20D-10 OVMax= 1.63D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308266579971 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579971 IErMin= 5 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.334D-01 0.925D-01 0.147D+00 0.731D+00 Coeff: -0.385D-02 0.334D-01 0.925D-01 0.147D+00 0.731D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.82D-07 DE=-2.51D-11 OVMax= 4.24D-08 Cycle 6 Pass 1 IDiag 1: E= -382.308266579970 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308266579971 IErMin= 6 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.497D-02 0.124D-01 0.384D-01 0.328D+00 0.618D+00 Coeff: -0.119D-02 0.497D-02 0.124D-01 0.384D-01 0.328D+00 0.618D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=4.40D-08 DE= 1.59D-12 OVMax= 2.19D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 6 cycles Convg = 0.3454D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473467843D+02 PE=-1.776414686110D+03 EE= 5.723597439295D+02 Leave Link 502 at Wed Jun 09 08:33:16 2004, MaxMem= 13107200 cpu: 35.0 (Enter C:\Gaussian\l801.exe) Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 60 NOA= 35 NOB= 35 NVA= 25 NVB= 25 Leave Link 801 at Wed Jun 09 08:33:17 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l1101.exe) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Leave Link 1101 at Wed Jun 09 08:33:19 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jun 09 08:33:21 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 13107078. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=1. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Wed Jun 09 08:36:34 2004, MaxMem= 13107200 cpu: 192.0 (Enter C:\Gaussian\l1002.exe) Minotr: Closed-shell wavefunction. 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. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 13107200 using IRadAn= 2. Store integrals in memory, NReq= 2080155. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 74.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jun 09 08:41:12 2004, MaxMem= 13107200 cpu: 276.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021502 2 C -0.079686 3 C -0.083002 4 C 0.021502 5 C -0.079686 6 H 0.058835 7 H 0.057849 8 H 0.058835 9 C 0.038356 10 C -0.167047 11 H 0.050754 12 H 0.023536 13 H 0.078905 14 C 0.038356 15 H 0.023536 16 C -0.167047 17 H 0.050754 18 H 0.078905 19 C -0.083002 20 H 0.057849 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021502 2 C -0.020852 3 C -0.025154 4 C 0.021502 5 C -0.020852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.061891 10 C -0.037389 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.061891 15 H 0.000000 16 C -0.037389 17 H 0.000000 18 H 0.000000 19 C -0.025154 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414686874D+03 KE= 3.758473467843D+02 Symmetry AG KE= 1.814054756366D+02 Symmetry BG KE= 7.823291433271D+00 Symmetry AU KE= 4.696947506292D+00 Symmetry BU KE= 1.819216322082D+02 Exact polarizability: 68.238 6.778 143.010 0.000 0.000 11.343 Approx polarizability: 124.068 22.165 223.847 0.000 0.000 13.774 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jun 09 08:41:14 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Jun 09 08:41:17 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jun 09 08:41:18 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jun 09 08:44:36 2004, MaxMem= 13107200 cpu: 197.0 (Enter C:\Gaussian\l716.exe) Dipole = 9.76996262D-15-2.17603713D-14 2.41478628D-31 Polarizability= 6.82381533D+01 6.77760235D+00 1.43009892D+02 1.53443025D-10 1.64300706D-10 1.13434632D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.0603 -4.5984 -0.0007 -0.0006 -0.0001 3.9433 Low frequencies --- 52.7881 83.9565 148.1571 Diagonal vibrational polarizability: 0.2938687 1.4988087 3.7213194 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 52.7881 83.9368 148.1571 Red. masses -- 3.2050 2.4755 2.0858 Frc consts -- 0.0053 0.0103 0.0270 IR Inten -- 0.0323 0.0000 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.09 6 1 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.08 7 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.06 8 1 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.18 10 6 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.45 0.00 0.00 -0.36 12 1 0.00 0.00 0.21 0.00 0.00 0.40 0.00 0.00 0.52 13 1 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.21 14 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.18 15 1 0.00 0.00 0.21 0.00 0.00 -0.40 0.00 0.00 0.52 16 6 0.00 0.00 -0.27 0.00 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 -0.49 0.00 0.00 0.45 0.00 0.00 -0.36 18 1 0.00 0.00 -0.31 0.00 0.00 0.10 0.00 0.00 0.21 19 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.08 20 1 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.06 4 5 6 BU AG BG Frequencies -- 178.6727 262.8396 297.7972 Red. masses -- 3.3792 3.2173 2.3515 Frc consts -- 0.0636 0.1310 0.1229 IR Inten -- 0.2686 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.12 -0.05 0.00 0.00 0.00 0.18 2 6 -0.11 0.01 0.00 -0.08 0.07 0.00 0.00 0.00 0.10 3 6 -0.11 0.02 0.00 0.06 0.10 0.00 0.00 0.00 -0.12 4 6 -0.10 0.02 0.00 0.12 0.05 0.00 0.00 0.00 -0.18 5 6 -0.11 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 -0.10 6 1 -0.11 0.00 0.00 -0.15 0.14 0.00 0.00 0.00 0.13 7 1 -0.12 0.02 0.00 0.09 0.19 0.00 0.00 0.00 -0.18 8 1 -0.11 0.00 0.00 0.15 -0.14 0.00 0.00 0.00 -0.13 9 6 0.05 0.05 0.00 0.05 0.04 0.00 0.00 0.00 0.05 10 6 0.23 -0.10 0.00 -0.12 0.20 0.00 0.00 0.00 0.03 11 1 0.21 -0.29 0.00 -0.09 0.41 0.00 0.00 0.00 -0.32 12 1 0.09 0.22 0.00 0.03 -0.09 0.00 0.00 0.00 0.40 13 1 0.43 -0.03 0.00 -0.33 0.13 0.00 0.00 0.00 0.36 14 6 0.05 0.05 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.05 15 1 0.09 0.22 0.00 -0.03 0.09 0.00 0.00 0.00 -0.40 16 6 0.23 -0.10 0.00 0.12 -0.20 0.00 0.00 0.00 -0.03 17 1 0.21 -0.29 0.00 0.09 -0.41 0.00 0.00 0.00 0.32 18 1 0.43 -0.03 0.00 0.33 -0.13 0.00 0.00 0.00 -0.36 19 6 -0.11 0.02 0.00 -0.06 -0.10 0.00 0.00 0.00 0.12 20 1 -0.12 0.02 0.00 -0.09 -0.19 0.00 0.00 0.00 0.18 7 8 9 AG AU AU Frequencies -- 407.3941 424.4503 467.4912 Red. masses -- 4.7928 3.0389 2.2572 Frc consts -- 0.4687 0.3226 0.2907 IR Inten -- 0.0000 0.1044 5.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 2 6 0.16 -0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 4 6 -0.14 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.20 5 6 -0.16 0.06 0.00 0.00 0.00 0.22 0.00 0.00 -0.06 6 1 0.16 -0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 7 1 -0.08 -0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 8 1 -0.16 0.07 0.00 0.00 0.00 0.49 0.00 0.00 -0.28 9 6 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 6 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.08 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 12 1 0.02 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 13 1 0.14 0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 14 6 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.07 15 1 -0.02 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 16 6 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 -0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.24 18 1 -0.14 -0.22 0.00 0.00 0.00 0.05 0.00 0.00 -0.38 19 6 0.00 0.05 0.00 0.00 0.00 -0.21 0.00 0.00 -0.09 20 1 0.08 0.25 0.00 0.00 0.00 -0.40 0.00 0.00 -0.34 10 11 12 BU AG BG Frequencies -- 485.8774 577.9704 656.1725 Red. masses -- 3.2335 2.8257 2.0771 Frc consts -- 0.4498 0.5561 0.5269 IR Inten -- 1.8992 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 -0.12 0.00 0.00 0.00 0.04 2 6 -0.07 -0.10 0.00 -0.02 0.02 0.00 0.00 0.00 -0.11 3 6 -0.07 -0.09 0.00 0.13 0.07 0.00 0.00 0.00 0.12 4 6 -0.04 -0.06 0.00 0.06 0.12 0.00 0.00 0.00 -0.04 5 6 -0.07 -0.10 0.00 0.02 -0.02 0.00 0.00 0.00 0.11 6 1 -0.08 -0.10 0.00 -0.16 0.18 0.00 0.00 0.00 -0.19 7 1 -0.08 -0.10 0.00 0.14 0.09 0.00 0.00 0.00 0.16 8 1 -0.08 -0.10 0.00 0.16 -0.18 0.00 0.00 0.00 0.19 9 6 0.17 0.03 0.00 -0.17 0.09 0.00 0.00 0.00 -0.14 10 6 0.03 0.19 0.00 -0.02 -0.06 0.00 0.00 0.00 0.02 11 1 0.07 0.50 0.00 -0.07 -0.43 0.00 0.00 0.00 -0.30 12 1 0.18 0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.19 13 1 -0.26 0.09 0.00 0.32 0.05 0.00 0.00 0.00 0.51 14 6 0.17 0.03 0.00 0.17 -0.09 0.00 0.00 0.00 0.14 15 1 0.18 0.06 0.00 0.18 -0.04 0.00 0.00 0.00 -0.19 16 6 0.03 0.19 0.00 0.02 0.06 0.00 0.00 0.00 -0.02 17 1 0.07 0.50 0.00 0.07 0.43 0.00 0.00 0.00 0.30 18 1 -0.26 0.09 0.00 -0.32 -0.05 0.00 0.00 0.00 -0.51 19 6 -0.07 -0.09 0.00 -0.13 -0.07 0.00 0.00 0.00 -0.12 20 1 -0.08 -0.10 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.16 13 14 15 AG AU BU Frequencies -- 673.2590 706.4108 734.7939 Red. masses -- 6.9116 1.4914 3.1874 Frc consts -- 1.8458 0.4385 1.0140 IR Inten -- 0.0000 0.4263 4.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 2 6 0.16 0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 3 6 -0.24 0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 -0.02 -0.03 0.13 0.00 6 1 0.22 0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 7 1 -0.28 0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 8 1 -0.22 -0.25 0.00 0.00 0.00 0.31 -0.09 0.20 0.00 9 6 -0.05 0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 11 1 -0.05 -0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 12 1 -0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 13 1 0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 0.12 0.13 -0.18 0.00 15 1 0.06 0.00 0.00 0.00 0.00 -0.18 0.14 -0.18 0.00 16 6 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 17 1 0.05 0.12 0.00 0.00 0.00 0.25 0.04 0.27 0.00 18 1 -0.04 0.00 0.00 0.00 0.00 -0.44 -0.36 -0.21 0.00 19 6 0.24 -0.25 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 20 1 0.28 -0.14 0.00 0.00 0.00 0.31 -0.04 0.22 0.00 16 17 18 BG AG BG Frequencies -- 810.1865 862.6788 895.7477 Red. masses -- 3.3381 4.4468 1.2562 Frc consts -- 1.2910 1.9498 0.5939 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.02 -0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.25 0.08 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.11 0.25 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.26 -0.02 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.11 -0.25 -0.08 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.28 0.15 0.21 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 0.29 0.19 -0.20 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 0.28 -0.15 -0.21 0.00 0.00 0.00 0.50 9 6 0.00 0.00 0.12 0.08 -0.11 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.21 0.04 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.16 0.09 -0.11 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.41 -0.31 -0.18 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.12 -0.08 0.11 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.16 -0.09 0.11 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.21 -0.04 -0.21 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.41 0.31 0.18 0.00 0.00 0.00 0.02 19 6 0.00 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.29 -0.19 0.20 0.00 0.00 0.00 0.49 19 20 21 AU BG AU Frequencies -- 897.5570 980.2310 980.3383 Red. masses -- 1.6929 1.3647 1.3674 Frc consts -- 0.8035 0.7726 0.7743 IR Inten -- 26.4057 0.0000 36.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 -0.50 12 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.00 0.00 0.19 0.00 0.00 0.49 0.00 0.00 -0.49 14 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 17 1 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 -0.50 18 1 0.00 0.00 0.19 0.00 0.00 -0.49 0.00 0.00 -0.49 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 22 23 24 BG AU BU Frequencies -- 1020.0259 1038.5286 1073.5743 Red. masses -- 1.2577 1.3322 2.9253 Frc consts -- 0.7710 0.8465 1.9865 IR Inten -- 0.0000 0.0147 0.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.21 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.06 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.48 -0.41 0.19 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.50 0.31 0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 0.48 -0.41 0.19 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 0.11 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.02 0.03 0.11 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.13 -0.08 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.09 0.21 0.00 0.00 20 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.31 0.27 0.00 25 26 27 BU AU BG Frequencies -- 1100.4000 1105.4116 1105.5654 Red. masses -- 1.4467 1.0901 1.0915 Frc consts -- 1.0321 0.7848 0.7860 IR Inten -- 8.9115 13.3291 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 8 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 12 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 -0.58 13 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 0.24 14 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.01 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.58 16 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.35 0.00 0.00 0.00 0.33 0.00 0.00 0.33 18 1 -0.36 -0.20 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 29 30 AG BU AG Frequencies -- 1109.0728 1205.8919 1263.8741 Red. masses -- 1.5057 1.3536 1.2451 Frc consts -- 1.0912 1.1597 1.1718 IR Inten -- 0.0000 1.5218 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.08 0.00 2 6 -0.05 -0.02 0.00 0.02 0.08 0.00 0.04 -0.01 0.00 3 6 -0.03 0.03 0.00 0.03 -0.05 0.00 0.04 0.03 0.00 4 6 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 -0.08 0.00 5 6 0.05 0.02 0.00 0.02 0.08 0.00 -0.04 0.01 0.00 6 1 -0.10 0.03 0.00 -0.29 0.46 0.00 0.30 -0.32 0.00 7 1 -0.02 0.07 0.00 -0.07 -0.39 0.00 0.20 0.48 0.00 8 1 0.10 -0.03 0.00 -0.29 0.46 0.00 -0.30 0.32 0.00 9 6 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 10 6 0.04 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 1 0.10 0.35 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 12 1 0.01 0.34 0.00 0.00 -0.03 0.00 -0.01 0.13 0.00 13 1 -0.40 -0.23 0.00 0.12 0.07 0.00 0.01 0.00 0.00 14 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.01 -0.34 0.00 0.00 -0.03 0.00 0.01 -0.13 0.00 16 6 -0.04 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.10 -0.35 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 18 1 0.40 0.23 0.00 0.12 0.07 0.00 -0.01 0.00 0.00 19 6 0.03 -0.03 0.00 0.03 -0.05 0.00 -0.04 -0.03 0.00 20 1 0.02 -0.07 0.00 -0.07 -0.39 0.00 -0.20 -0.48 0.00 31 32 33 BU AG BU Frequencies -- 1285.0561 1296.0506 1351.5509 Red. masses -- 2.3417 2.8069 5.1832 Frc consts -- 2.2784 2.7779 5.5784 IR Inten -- 0.1041 0.0000 9.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.20 0.00 0.00 0.21 0.00 0.28 -0.08 0.00 2 6 -0.09 0.03 0.00 -0.01 0.12 0.00 -0.11 0.15 0.00 3 6 0.00 -0.07 0.00 0.06 -0.09 0.00 -0.12 -0.19 0.00 4 6 0.06 0.20 0.00 0.00 -0.21 0.00 0.28 -0.08 0.00 5 6 -0.09 0.03 0.00 0.01 -0.12 0.00 -0.11 0.15 0.00 6 1 0.10 -0.19 0.00 -0.22 0.40 0.00 -0.10 0.13 0.00 7 1 -0.15 -0.50 0.00 0.05 -0.20 0.00 0.08 0.38 0.00 8 1 0.10 -0.19 0.00 0.22 -0.40 0.00 -0.10 0.13 0.00 9 6 0.04 -0.02 0.00 -0.08 0.05 0.00 -0.11 0.07 0.00 10 6 0.00 -0.03 0.00 0.03 0.03 0.00 0.06 -0.02 0.00 11 1 -0.01 -0.06 0.00 0.05 0.15 0.00 0.11 0.28 0.00 12 1 -0.01 -0.33 0.00 -0.02 0.38 0.00 -0.12 0.10 0.00 13 1 -0.09 -0.07 0.00 0.01 0.03 0.00 -0.10 -0.07 0.00 14 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.07 0.00 15 1 -0.01 -0.33 0.00 0.02 -0.38 0.00 -0.12 0.10 0.00 16 6 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 17 1 -0.01 -0.06 0.00 -0.05 -0.15 0.00 0.11 0.28 0.00 18 1 -0.09 -0.07 0.00 -0.01 -0.03 0.00 -0.10 -0.07 0.00 19 6 0.00 -0.07 0.00 -0.06 0.09 0.00 -0.12 -0.19 0.00 20 1 -0.15 -0.50 0.00 -0.05 0.20 0.00 0.08 0.38 0.00 34 35 36 AG BU AG Frequencies -- 1399.3807 1419.3438 1425.9357 Red. masses -- 1.4252 1.3402 1.2527 Frc consts -- 1.6444 1.5907 1.5008 IR Inten -- 0.0000 8.2410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.03 0.01 0.00 0.06 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.09 0.01 0.00 0.03 0.01 0.00 -0.06 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 6 1 -0.27 0.28 0.00 0.03 -0.03 0.00 -0.19 0.22 0.00 7 1 0.13 0.37 0.00 0.02 0.01 0.00 0.09 0.28 0.00 8 1 0.27 -0.28 0.00 0.03 -0.03 0.00 0.19 -0.22 0.00 9 6 0.07 -0.03 0.00 0.07 -0.01 0.00 -0.05 0.00 0.00 10 6 -0.06 0.01 0.00 -0.08 -0.01 0.00 0.06 0.02 0.00 11 1 -0.10 -0.24 0.00 -0.13 -0.31 0.00 0.10 0.22 0.00 12 1 0.14 0.30 0.00 0.20 0.57 0.00 -0.15 -0.48 0.00 13 1 0.01 0.03 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 14 6 -0.07 0.03 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 15 1 -0.14 -0.30 0.00 0.20 0.57 0.00 0.15 0.48 0.00 16 6 0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.06 -0.02 0.00 17 1 0.10 0.24 0.00 -0.13 -0.31 0.00 -0.10 -0.22 0.00 18 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 19 6 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 20 1 -0.13 -0.37 0.00 0.02 0.01 0.00 -0.09 -0.28 0.00 37 38 39 BU AG BU Frequencies -- 1515.4286 1564.9375 1574.6576 Red. masses -- 2.5348 1.3007 1.2986 Frc consts -- 3.4298 1.8769 1.8971 IR Inten -- 18.8669 0.0000 0.5217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 0.00 2 6 -0.02 0.16 0.00 0.02 0.00 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.12 0.00 -0.01 -0.03 0.00 0.00 0.04 0.00 4 6 -0.13 -0.01 0.00 0.02 -0.03 0.00 0.04 0.02 0.00 5 6 -0.02 0.16 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 6 1 0.40 -0.30 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 0.22 0.23 0.00 0.01 0.05 0.00 -0.07 -0.14 0.00 8 1 0.40 -0.30 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.07 0.00 0.03 0.10 0.00 -0.03 -0.08 0.00 10 6 0.01 0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 11 1 0.03 0.14 0.00 -0.05 -0.41 0.00 0.04 0.41 0.00 12 1 0.00 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.24 0.00 13 1 0.22 0.11 0.00 -0.48 -0.18 0.00 0.45 0.16 0.00 14 6 0.00 -0.07 0.00 -0.03 -0.10 0.00 -0.03 -0.08 0.00 15 1 0.00 -0.05 0.00 0.03 0.20 0.00 0.03 0.24 0.00 16 6 0.01 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 17 1 0.03 0.14 0.00 0.05 0.41 0.00 0.04 0.41 0.00 18 1 0.22 0.11 0.00 0.48 0.18 0.00 0.45 0.16 0.00 19 6 0.07 -0.12 0.00 0.01 0.03 0.00 0.00 0.04 0.00 20 1 0.22 0.23 0.00 -0.01 -0.05 0.00 -0.07 -0.14 0.00 40 41 42 BU AG AG Frequencies -- 1641.3863 1691.5895 1739.8213 Red. masses -- 2.4906 5.1069 5.6028 Frc consts -- 3.9535 8.6099 9.9923 IR Inten -- 15.0523 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.00 0.30 0.04 0.00 -0.02 0.19 0.00 2 6 0.12 -0.06 0.00 -0.20 0.05 0.00 0.12 -0.26 0.00 3 6 -0.08 -0.12 0.00 0.16 0.13 0.00 0.03 0.29 0.00 4 6 -0.05 0.16 0.00 -0.30 -0.04 0.00 0.02 -0.19 0.00 5 6 0.12 -0.06 0.00 0.20 -0.05 0.00 -0.12 0.26 0.00 6 1 -0.23 0.37 0.00 0.08 -0.32 0.00 -0.30 0.21 0.00 7 1 0.11 0.45 0.00 0.04 -0.30 0.00 -0.20 -0.32 0.00 8 1 -0.23 0.37 0.00 -0.08 0.32 0.00 0.30 -0.21 0.00 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 10 6 -0.02 -0.02 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.01 0.09 0.00 0.00 -0.23 0.00 -0.01 0.07 0.00 12 1 0.03 -0.03 0.00 -0.03 -0.17 0.00 -0.01 -0.06 0.00 13 1 0.13 0.03 0.00 -0.18 -0.01 0.00 0.04 -0.01 0.00 14 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.00 15 1 0.03 -0.03 0.00 0.03 0.17 0.00 0.01 0.06 0.00 16 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 17 1 -0.01 0.09 0.00 0.00 0.23 0.00 0.01 -0.07 0.00 18 1 0.13 0.03 0.00 0.18 0.01 0.00 -0.04 0.01 0.00 19 6 -0.08 -0.12 0.00 -0.16 -0.13 0.00 -0.03 -0.29 0.00 20 1 0.11 0.45 0.00 -0.04 0.30 0.00 0.20 0.32 0.00 43 44 45 AG BU BU Frequencies -- 1814.1806 1815.0417 3397.7986 Red. masses -- 3.9927 3.9551 1.0629 Frc consts -- 7.7425 7.6768 7.2301 IR Inten -- 0.0000 1.4854 98.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 9 6 -0.14 -0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 10 6 0.15 0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 11 1 0.11 -0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 12 1 -0.07 0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 13 1 -0.34 0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 14 6 0.14 0.22 0.00 0.14 0.23 0.00 -0.01 0.01 0.00 15 1 0.07 -0.28 0.00 0.07 -0.27 0.00 0.17 -0.03 0.00 16 6 -0.15 -0.19 0.00 -0.15 -0.19 0.00 -0.03 -0.04 0.00 17 1 -0.11 0.38 0.00 -0.11 0.39 0.00 0.47 -0.07 0.00 18 1 0.34 -0.06 0.00 0.34 -0.07 0.00 -0.16 0.46 0.00 19 6 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 46 47 48 AG BU AG Frequencies -- 3398.5154 3439.0191 3439.0651 Red. masses -- 1.0629 1.0978 1.0978 Frc consts -- 7.2328 7.6495 7.6498 IR Inten -- 0.0000 4.3484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 0.00 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.47 0.07 0.00 -0.15 0.02 0.00 0.15 -0.02 0.00 12 1 -0.17 0.03 0.00 0.67 -0.14 0.00 -0.67 0.14 0.00 13 1 0.16 -0.46 0.00 0.03 -0.09 0.00 -0.03 0.09 0.00 14 6 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 15 1 0.17 -0.03 0.00 0.67 -0.14 0.00 0.67 -0.14 0.00 16 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.47 -0.07 0.00 -0.15 0.02 0.00 -0.15 0.02 0.00 18 1 -0.16 0.46 0.00 0.03 -0.09 0.00 0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 49 50 51 BU AG BU Frequencies -- 3448.4053 3451.9232 3468.4000 Red. masses -- 1.0917 1.0916 1.0985 Frc consts -- 7.6487 7.6636 7.7862 IR Inten -- 0.7998 0.0000 5.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 3 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 6 1 0.26 0.22 0.00 -0.26 -0.22 0.00 0.47 0.40 0.00 7 1 -0.58 0.20 0.00 0.58 -0.20 0.00 0.32 -0.11 0.00 8 1 0.26 0.22 0.00 0.26 0.22 0.00 0.47 0.40 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 20 1 -0.58 0.20 0.00 -0.58 0.20 0.00 0.32 -0.11 0.00 52 53 54 AG BU AG Frequencies -- 3471.3473 3549.6915 3549.7034 Red. masses -- 1.0995 1.1182 1.1182 Frc consts -- 7.8060 8.3016 8.3016 IR Inten -- 0.0000 0.0050 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.40 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 -0.40 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 0.00 -0.49 0.07 0.00 -0.49 0.07 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 13 1 0.00 -0.01 0.00 -0.16 0.47 0.00 -0.16 0.47 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 17 1 0.00 0.00 0.00 -0.49 0.07 0.00 0.49 -0.07 0.00 18 1 0.00 0.01 0.00 -0.16 0.47 0.00 0.16 -0.47 0.00 19 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 130.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 390.088552634.890923024.97947 X -0.02413 0.99971 0.00000 Y 0.99971 0.02413 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22204 0.03287 0.02863 Rotational constants (GHZ): 4.62649 0.68494 0.59661 Zero-point vibrational energy 465080.1 (Joules/Mol) 111.15682 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 120.77 213.16 257.07 378.17 (Kelvin) 428.46 586.15 610.69 672.61 699.07 831.57 944.08 968.67 1016.37 1057.20 1165.68 1241.20 1288.78 1291.38 1410.33 1410.49 1467.59 1494.21 1544.63 1583.23 1590.44 1590.66 1595.71 1735.01 1818.43 1848.91 1864.73 1944.58 2013.39 2042.12 2051.60 2180.36 2251.59 2265.58 2361.59 2433.82 2503.21 2610.20 2611.44 4888.67 4889.70 4947.98 4948.04 4961.48 4966.54 4990.25 4994.49 5107.21 5107.23 Zero-point correction= 0.177140 (Hartree/Particle) Thermal correction to Energy= 0.186032 Thermal correction to Enthalpy= 0.186976 Thermal correction to Gibbs Free Energy= 0.143335 Sum of electronic and zero-point Energies= -382.131127 Sum of electronic and thermal Energies= -382.122235 Sum of electronic and thermal Enthalpies= -382.121290 Sum of electronic and thermal Free Energies= -382.164931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.737 33.566 91.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 28.143 Vibrational 114.959 27.605 23.205 Vibration 1 0.596 1.976 4.710 Vibration 2 0.601 1.960 3.797 Vibration 3 0.618 1.905 2.696 Vibration 4 0.629 1.869 2.342 Vibration 5 0.670 1.741 1.643 Vibration 6 0.691 1.678 1.429 Vibration 7 0.772 1.454 0.936 Vibration 8 0.786 1.417 0.877 Vibration 9 0.825 1.322 0.745 Vibration 10 0.842 1.281 0.694 Vibration 11 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.117612D-65 -65.929549 -151.808396 Total V=0 0.353891D+16 15.548870 35.802596 Vib (Bot) 0.639070D-79 -79.194451 -182.351963 Vib (Bot) 1 0.391501D+01 0.592733 1.364817 Vib (Bot) 2 0.245202D+01 0.389525 0.896914 Vib (Bot) 3 0.136933D+01 0.136509 0.314323 Vib (Bot) 4 0.112464D+01 0.051014 0.117463 Vib (Bot) 5 0.737938D+00 -0.131980 -0.303896 Vib (Bot) 6 0.639401D+00 -0.194226 -0.447223 Vib (Bot) 7 0.435123D+00 -0.361388 -0.832127 Vib (Bot) 8 0.412276D+00 -0.384812 -0.886063 Vib (Bot) 9 0.361569D+00 -0.441809 -1.017303 Vib (Bot) 10 0.342476D+00 -0.465370 -1.071553 Vib (Bot) 11 0.264186D+00 -0.578090 -1.331101 Vib (V=0) 0.192295D+03 2.283967 5.259028 Vib (V=0) 1 0.444681D+01 0.648048 1.492186 Vib (V=0) 2 0.300248D+01 0.477480 1.099439 Vib (V=0) 3 0.195776D+01 0.291760 0.671802 Vib (V=0) 4 0.173078D+01 0.238241 0.548571 Vib (V=0) 5 0.139138D+01 0.143445 0.330294 Vib (V=0) 6 0.131169D+01 0.117830 0.271313 Vib (V=0) 7 0.116282D+01 0.065513 0.150849 Vib (V=0) 8 0.114805D+01 0.059961 0.138066 Vib (V=0) 9 0.111703D+01 0.048067 0.110678 Vib (V=0) 10 0.110604D+01 0.043773 0.100790 Vib (V=0) 11 0.106550D+01 0.027555 0.063448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583126D+08 7.765762 17.881328 Rotational 0.315603D+06 5.499141 12.662239 Title Card Required IR Spectrum 333333333 11 1 1 1 111 111 111111111111 544444433 88 7 6 6 555 443 32222111100099 88 8 8 7766 5 4444 22 11 576543399 11 4 9 4 761 219 59860000073288 99 6 1 3075 7 8620 96 74 8 5 018289998 54 0 2 1 555 699 26546965049000 86 3 0 5636 8 6747 83 98 4 3 X X X X X X X X X X X X XXX X X XX XXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019796 0.000000000 -0.000045547 2 6 -0.000034427 0.000000000 0.000010838 3 6 0.000018406 0.000000000 -0.000002492 4 6 0.000019796 0.000000000 0.000045547 5 6 0.000034427 0.000000000 -0.000010838 6 1 0.000001279 0.000000000 -0.000004745 7 1 -0.000007902 0.000000000 0.000003796 8 1 -0.000001279 0.000000000 0.000004745 9 6 -0.000036721 0.000000000 -0.000041443 10 6 0.000011637 0.000000000 -0.000002813 11 1 0.000008881 0.000000000 0.000013228 12 1 -0.000002926 0.000000000 0.000008566 13 1 -0.000004776 0.000000000 0.000007229 14 6 0.000036721 0.000000000 0.000041443 15 1 0.000002926 0.000000000 -0.000008566 16 6 -0.000011637 0.000000000 0.000002813 17 1 -0.000008881 0.000000000 -0.000013228 18 1 0.000004776 0.000000000 -0.000007229 19 6 -0.000018406 0.000000000 0.000002492 20 1 0.000007902 0.000000000 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045547 RMS 0.000016161 Leave Link 716 at Wed Jun 09 08:44:38 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035477 RMS 0.000010163 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00236 0.00246 0.01720 0.01858 0.02020 Eigenvalues --- 0.02350 0.02453 0.02547 0.02574 0.02614 Eigenvalues --- 0.02825 0.02854 0.02888 0.03554 0.03566 Eigenvalues --- 0.04385 0.04388 0.12268 0.12296 0.12762 Eigenvalues --- 0.12790 0.12991 0.13280 0.13572 0.14551 Eigenvalues --- 0.15470 0.15479 0.18751 0.19663 0.20856 Eigenvalues --- 0.21404 0.21706 0.22474 0.23747 0.30407 Eigenvalues --- 0.36018 0.37600 0.41575 0.41598 0.41939 Eigenvalues --- 0.41941 0.41952 0.41999 0.42282 0.42398 Eigenvalues --- 0.43150 0.43216 0.46360 0.46553 0.50462 Eigenvalues --- 0.50596 0.55784 0.70247 0.702891000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 23.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R2 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R3 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R4 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R5 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R6 2.68804 0.00001 0.00000 0.00001 0.00001 2.68805 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00000 0.00003 0.00003 2.68562 R9 2.83007 -0.00003 0.00000 -0.00012 -0.00012 2.82995 R10 2.07420 0.00000 0.00000 -0.00001 -0.00001 2.07419 R11 2.64972 0.00002 0.00000 0.00004 0.00004 2.64976 R12 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R13 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R14 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R15 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R16 2.07947 0.00001 0.00000 0.00002 0.00002 2.07949 R17 2.54030 0.00002 0.00000 0.00002 0.00002 2.54032 R18 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R19 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A3 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A4 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09029 A6 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A7 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A8 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A10 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A11 2.07994 0.00000 0.00000 0.00004 0.00004 2.07997 A12 2.14744 0.00000 0.00000 -0.00004 -0.00004 2.14740 A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09029 A14 2.10935 -0.00001 0.00000 -0.00003 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00003 2.08357 A16 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A17 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A18 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A19 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A20 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A21 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A22 1.99725 -0.00002 0.00000 -0.00006 -0.00006 1.99719 A23 2.20947 0.00004 0.00000 0.00019 0.00019 2.20966 A24 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 A25 2.14059 0.00002 0.00000 0.00013 0.00013 2.14072 A26 2.11583 -0.00001 0.00000 -0.00010 -0.00010 2.11573 A27 2.02676 0.00000 0.00000 -0.00003 -0.00003 2.02673 A28 2.11802 0.00001 0.00000 0.00003 0.00003 2.11805 A29 2.07725 0.00000 0.00000 0.00002 0.00002 2.07727 A30 2.08792 -0.00001 0.00000 -0.00005 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.077341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0174 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 09 08:44:40 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l9999.exe) 1|1|UNPC-UNK|Freq|RB3LYP|STO-3G|C10H10|PCUSER|09-Jun-2004|0||#P B3LYP/ STO-3G GUESS=READ FREQ GEOM=ALLCHECK||Title Card Required||0,1|C,-1.26 65282314,0.,-0.6759234384|C,-1.1952729704,0.,0.7434426948|C,0.04296689 5,0.,1.4013577942|C,1.2665282314,0.,0.6759234384|C,1.1952729704,0.,-0. 7434426948|H,-2.1195673318,0.,1.3354294411|H,0.074520287,0.,2.49956686 45|H,2.1195673318,0.,-1.3354294411|C,2.5613291298,0.,1.4284632991|C,3. 7965105345,0.,0.8980075471|H,3.9756208258,0.,-0.1832480927|H,2.4514372 375,0.,2.5233689466|H,4.688629921,0.,1.5350627896|C,-2.5613291298,0.,- 1.4284632991|H,-2.4514372375,0.,-2.5233689466|C,-3.7965105345,0.,-0.89 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 09 08:44:42 2004.