Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/300/Gau-606700.inp" -scrdir="/scratch/webmo-77271/300/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 606701. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H4OS thioacetic acid C1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50988 B2 1.8173 B3 1.34371 B4 1.19946 B5 1.08903 B6 1.09345 B7 1.09041 A1 113.03199 A2 94.28716 A3 124.38215 A4 109.0783 A5 108.55911 A6 111.85595 D1 176.67967 D2 178.84514 D3 157.3497 D4 -84.28438 D5 34.8657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 estimate D2E/DX2 ! ! R2 R(1,6) 1.089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0934 estimate D2E/DX2 ! ! R4 R(1,8) 1.0904 estimate D2E/DX2 ! ! R5 R(2,3) 1.8173 estimate D2E/DX2 ! ! R6 R(2,5) 1.1995 estimate D2E/DX2 ! ! R7 R(3,4) 1.3437 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.0783 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.5591 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.8559 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.761 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.4507 estimate D2E/DX2 ! ! A6 A(7,1,8) 108.0646 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.032 estimate D2E/DX2 ! ! A8 A(1,2,5) 124.3822 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.5754 estimate D2E/DX2 ! ! A10 A(2,3,4) 94.2872 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 157.3497 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -23.8052 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -84.2844 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 94.5608 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 34.8657 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -146.2892 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.6797 estimate D2E/DX2 ! ! D8 D(5,2,3,4) -2.1893 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.509883 3 16 0 1.672439 0.000000 2.220894 4 1 0 1.241513 0.077608 3.491261 5 8 0 -0.989702 0.019951 2.187232 6 1 0 -0.949829 -0.396355 -0.355959 7 1 0 0.103234 1.031431 -0.348026 8 1 0 0.830368 -0.578534 -0.405931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509883 0.000000 3 S 2.780184 1.817302 0.000000 4 H 3.706249 2.339494 1.343709 0.000000 5 O 2.400811 1.199462 2.662429 2.584983 0.000000 6 H 1.089027 2.130878 3.697778 4.452833 2.577348 7 H 1.093448 2.127518 3.182075 4.116501 2.940260 8 H 1.090409 2.166693 2.818510 3.973370 3.224180 6 7 8 6 H 0.000000 7 H 1.774141 0.000000 8 H 1.790192 1.767502 0.000000 Stoichiometry C2H4OS Framework group C1[X(C2H4OS)] Deg. of freedom 18 Full point group C1 NOp 1 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 1.402057 -0.940172 0.000247 2 6 0 0.454553 0.235361 -0.010089 3 16 0 -1.293771 -0.260528 -0.003478 4 1 0 -1.755376 0.999680 0.062472 5 8 0 0.800085 1.383945 -0.001568 6 1 0 2.364544 -0.625110 -0.400171 7 1 0 1.541160 -1.265969 1.034720 8 1 0 1.009673 -1.782843 -0.569782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9407342 4.8422220 3.3234950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9964110994 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64335066. 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. SCF Done: E(RB3LYP) = -552.122433436 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87021 -19.13747 -10.30201 -10.19625 -7.95744 Alpha occ. eigenvalues -- -5.92086 -5.91698 -5.91238 -1.07700 -0.79736 Alpha occ. eigenvalues -- -0.74309 -0.55907 -0.48688 -0.46868 -0.46580 Alpha occ. eigenvalues -- -0.41080 -0.39466 -0.39098 -0.28065 -0.27708 Alpha virt. eigenvalues -- -0.03903 -0.01365 -0.00206 0.01805 0.04208 Alpha virt. eigenvalues -- 0.04303 0.04560 0.06791 0.07084 0.08196 Alpha virt. eigenvalues -- 0.09570 0.09773 0.11591 0.12377 0.14377 Alpha virt. eigenvalues -- 0.15067 0.18286 0.21743 0.22962 0.24949 Alpha virt. eigenvalues -- 0.26799 0.27702 0.28734 0.31589 0.31692 Alpha virt. eigenvalues -- 0.34041 0.36120 0.37326 0.38449 0.39891 Alpha virt. eigenvalues -- 0.42205 0.43410 0.45044 0.51518 0.54961 Alpha virt. eigenvalues -- 0.55627 0.58817 0.59390 0.63161 0.65523 Alpha virt. eigenvalues -- 0.68824 0.72036 0.74732 0.76696 0.78032 Alpha virt. eigenvalues -- 0.84433 0.88122 0.95386 1.01336 1.03231 Alpha virt. eigenvalues -- 1.04121 1.10862 1.13666 1.16786 1.17700 Alpha virt. eigenvalues -- 1.24320 1.34384 1.38636 1.43480 1.45807 Alpha virt. eigenvalues -- 1.57180 1.59751 1.60864 1.67109 1.69057 Alpha virt. eigenvalues -- 1.74511 1.79510 1.81148 1.85479 1.91905 Alpha virt. eigenvalues -- 1.99078 2.02393 2.15704 2.16379 2.18702 Alpha virt. eigenvalues -- 2.21302 2.24066 2.26958 2.29451 2.32053 Alpha virt. eigenvalues -- 2.37847 2.40411 2.49752 2.57753 2.61621 Alpha virt. eigenvalues -- 2.64350 2.69684 2.76355 2.80509 3.04726 Alpha virt. eigenvalues -- 3.12366 3.18183 3.25828 3.29213 3.32945 Alpha virt. eigenvalues -- 3.37763 3.42012 3.44291 3.54897 3.67969 Alpha virt. eigenvalues -- 3.80596 4.18075 4.22436 4.32044 5.04116 Alpha virt. eigenvalues -- 5.18541 5.93933 6.77817 6.80342 7.01159 Alpha virt. eigenvalues -- 7.16735 7.19216 7.94562 17.28971 17.39315 Alpha virt. eigenvalues -- 17.57533 23.88112 23.96460 49.96035 189.09680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281552 0.196725 -0.061764 0.010692 -0.098847 0.429097 2 C 0.196725 4.840708 0.203711 -0.023070 0.448814 -0.056515 3 S -0.061764 0.203711 15.784787 0.291866 -0.111387 0.002966 4 H 0.010692 -0.023070 0.291866 0.596886 -0.001916 -0.000256 5 O -0.098847 0.448814 -0.111387 -0.001916 8.122823 0.005770 6 H 0.429097 -0.056515 0.002966 -0.000256 0.005770 0.515388 7 H 0.396479 -0.024747 -0.006391 -0.000105 -0.000385 -0.021504 8 H 0.384267 -0.031224 0.008495 0.000388 0.004060 -0.024797 7 8 1 C 0.396479 0.384267 2 C -0.024747 -0.031224 3 S -0.006391 0.008495 4 H -0.000105 0.000388 5 O -0.000385 0.004060 6 H -0.021504 -0.024797 7 H 0.525630 -0.026834 8 H -0.026834 0.545048 Mulliken charges: 1 1 C -0.538202 2 C 0.445597 3 S -0.112283 4 H 0.125516 5 O -0.368931 6 H 0.149850 7 H 0.157857 8 H 0.140597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089898 2 C 0.445597 3 S 0.013232 5 O -0.368931 Electronic spatial extent (au): = 381.0073 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0285 Y= -1.8495 Z= 0.0805 Tot= 1.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6592 YY= -33.7118 ZZ= -32.2760 XY= -5.1037 XZ= -0.0842 YZ= 0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2232 YY= -1.8295 ZZ= -0.3937 XY= -5.1037 XZ= -0.0842 YZ= 0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2145 YYY= -2.1756 ZZZ= 0.8140 XYY= -3.3641 XXY= 2.3182 XXZ= -0.0715 XZZ= 3.6074 YZZ= 1.3379 YYZ= -0.2609 XYZ= -0.5718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0223 YYYY= -167.9588 ZZZZ= -45.6207 XXXY= -8.5592 XXXZ= -2.7674 YYYX= -5.3918 YYYZ= 1.4523 ZZZX= 1.1782 ZZZY= -0.9111 XXYY= -79.4947 XXZZ= -60.7019 YYZZ= -33.6304 XXYZ= -0.3542 YYXZ= 0.3457 ZZXY= -1.2190 N-N= 1.529964110994D+02 E-N=-1.613169420563D+03 KE= 5.509518843033D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000195 0.000000271 -0.000000129 2 6 0.000000205 -0.000000046 0.000000082 3 16 -0.000000020 0.000000180 0.000000280 4 1 0.000000017 0.000000197 -0.000000142 5 8 -0.000000162 -0.000000014 0.000000041 6 1 0.000000082 -0.000000184 -0.000000106 7 1 -0.000000096 -0.000000251 -0.000000025 8 1 0.000000168 -0.000000152 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000280 RMS 0.000000152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000098 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00538 0.00635 0.07173 0.07595 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24800 Eigenvalues --- 0.24997 0.25000 0.26128 0.31362 0.34417 Eigenvalues --- 0.34765 0.34925 1.05094 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000128 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 2.85327 0.00000 0.00000 0.00000 0.00000 2.85327 R2 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R3 2.06632 -0.00000 0.00000 -0.00000 -0.00000 2.06632 R4 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R5 3.43420 0.00000 0.00000 0.00000 0.00000 3.43420 R6 2.26665 0.00000 0.00000 0.00000 0.00000 2.26666 R7 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 A1 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A2 1.89471 0.00000 0.00000 0.00000 0.00000 1.89471 A3 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A4 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A5 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A6 1.88608 0.00000 0.00000 0.00000 0.00000 1.88608 A7 1.97278 0.00000 0.00000 0.00000 0.00000 1.97278 A8 2.17088 -0.00000 0.00000 -0.00000 -0.00000 2.17088 A9 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A10 1.64562 0.00000 0.00000 0.00000 0.00000 1.64562 D1 2.74627 -0.00000 0.00000 0.00000 0.00000 2.74627 D2 -0.41548 -0.00000 0.00000 -0.00000 -0.00000 -0.41548 D3 -1.47104 0.00000 0.00000 0.00000 0.00000 -1.47104 D4 1.65040 -0.00000 0.00000 -0.00000 -0.00000 1.65039 D5 0.60852 0.00000 0.00000 0.00000 0.00000 0.60852 D6 -2.55323 0.00000 0.00000 -0.00000 -0.00000 -2.55323 D7 3.08364 -0.00000 0.00000 -0.00000 -0.00000 3.08364 D8 -0.03821 0.00000 0.00000 -0.00000 -0.00000 -0.03821 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.935262D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8173 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3437 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5591 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.8559 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.761 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.4507 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.032 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.3822 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.5754 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.2872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 157.3497 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -23.8052 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -84.2844 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 94.5608 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 34.8657 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -146.2892 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.6797 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -2.1893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.509883 3 16 0 1.672439 0.000000 2.220894 4 1 0 1.241513 0.077608 3.491261 5 8 0 -0.989702 0.019951 2.187232 6 1 0 -0.949829 -0.396355 -0.355959 7 1 0 0.103234 1.031431 -0.348026 8 1 0 0.830368 -0.578534 -0.405931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509883 0.000000 3 S 2.780184 1.817302 0.000000 4 H 3.706249 2.339494 1.343709 0.000000 5 O 2.400811 1.199462 2.662429 2.584983 0.000000 6 H 1.089027 2.130878 3.697778 4.452833 2.577348 7 H 1.093448 2.127518 3.182075 4.116501 2.940260 8 H 1.090409 2.166693 2.818510 3.973370 3.224180 6 7 8 6 H 0.000000 7 H 1.774141 0.000000 8 H 1.790192 1.767502 0.000000 Stoichiometry C2H4OS Framework group C1[X(C2H4OS)] Deg. of freedom 18 Full point group C1 NOp 1 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 1.402057 -0.940172 0.000247 2 6 0 0.454553 0.235361 -0.010089 3 16 0 -1.293771 -0.260528 -0.003478 4 1 0 -1.755376 0.999680 0.062472 5 8 0 0.800085 1.383945 -0.001568 6 1 0 2.364544 -0.625110 -0.400171 7 1 0 1.541160 -1.265969 1.034720 8 1 0 1.009673 -1.782843 -0.569782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9407342 4.8422220 3.3234950 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 S,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50988345 B2=1.81730223 B3=1.34370859 B4=1.19946216 B5=1.08902703 B6=1.0934478 B7=1.09040941 A1=113.0319887 A2=94.2871565 A3=124.3821505 A4=109.0782967 A5=108.5591074 A6=111.8559479 D1=176.679668 D2=178.8451383 D3=157.3497013 D4=-84.28437865 D5=34.86570168 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-37\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O1S1\ESSELMAN\04-J un-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTigh t) FREQ(Anharmonic,vibrot) int=ultrafine\\C2H4OS thioacetic acid C1\\0 ,1\C,0.,0.,0.\C,0.,0.,1.509883453\S,1.6724388235,0.,2.2208938523\H,1.2 415126593,0.0776075492,3.4912609222\O,-0.9897024098,0.0199512814,2.187 2316438\H,-0.9498294297,-0.3963545039,-0.3559593024\H,0.1032344743,1.0 314305117,-0.3480256229\H,0.8303678751,-0.5785339824,-0.4059314012\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-552.1224334\RMSD=6.482e-09\RMSF=1 .518e-07\Dipole=0.4481064,0.0246802,-0.5737678\Quadrupole=-3.2411952,- 0.291768,3.5329632,0.044059,2.2786077,0.1000652\PG=C01 [X(C2H4O1S1)]\\ @ The archive entry for this job was punched. There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 4 07:07:44 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" ------------------------- C2H4OS thioacetic acid C1 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.509883453 S,0,1.6724388235,0.,2.2208938523 H,0,1.2415126593,0.0776075492,3.4912609222 O,0,-0.9897024098,0.0199512814,2.1872316438 H,0,-0.9498294297,-0.3963545039,-0.3559593024 H,0,0.1032344743,1.0314305117,-0.3480256229 H,0,0.8303678751,-0.5785339824,-0.4059314012 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8173 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1995 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3437 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0783 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.5591 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.8559 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.761 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.4507 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.0646 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.032 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 124.3822 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.5754 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 94.2872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 157.3497 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -23.8052 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -84.2844 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 94.5608 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 34.8657 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -146.2892 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 176.6797 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) -2.1893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.509883 3 16 0 1.672439 0.000000 2.220894 4 1 0 1.241513 0.077608 3.491261 5 8 0 -0.989702 0.019951 2.187232 6 1 0 -0.949829 -0.396355 -0.355959 7 1 0 0.103234 1.031431 -0.348026 8 1 0 0.830368 -0.578534 -0.405931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509883 0.000000 3 S 2.780184 1.817302 0.000000 4 H 3.706249 2.339494 1.343709 0.000000 5 O 2.400811 1.199462 2.662429 2.584983 0.000000 6 H 1.089027 2.130878 3.697778 4.452833 2.577348 7 H 1.093448 2.127518 3.182075 4.116501 2.940260 8 H 1.090409 2.166693 2.818510 3.973370 3.224180 6 7 8 6 H 0.000000 7 H 1.774141 0.000000 8 H 1.790192 1.767502 0.000000 Stoichiometry C2H4OS Framework group C1[X(C2H4OS)] Deg. of freedom 18 Full point group C1 NOp 1 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 1.402057 -0.940172 0.000247 2 6 0 0.454553 0.235361 -0.010089 3 16 0 -1.293771 -0.260528 -0.003478 4 1 0 -1.755376 0.999680 0.062472 5 8 0 0.800085 1.383945 -0.001568 6 1 0 2.364544 -0.625110 -0.400171 7 1 0 1.541160 -1.265969 1.034720 8 1 0 1.009673 -1.782843 -0.569782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9407342 4.8422220 3.3234950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9964110994 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64335066. 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. SCF Done: E(RB3LYP) = -552.122433436 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36354169D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304590. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.64D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.83D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.41D-11 7.54D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.61D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87021 -19.13747 -10.30201 -10.19625 -7.95744 Alpha occ. eigenvalues -- -5.92086 -5.91698 -5.91238 -1.07700 -0.79736 Alpha occ. eigenvalues -- -0.74309 -0.55907 -0.48688 -0.46868 -0.46580 Alpha occ. eigenvalues -- -0.41080 -0.39466 -0.39098 -0.28065 -0.27708 Alpha virt. eigenvalues -- -0.03903 -0.01365 -0.00206 0.01805 0.04208 Alpha virt. eigenvalues -- 0.04303 0.04560 0.06791 0.07084 0.08196 Alpha virt. eigenvalues -- 0.09570 0.09773 0.11591 0.12377 0.14377 Alpha virt. eigenvalues -- 0.15067 0.18286 0.21743 0.22962 0.24949 Alpha virt. eigenvalues -- 0.26799 0.27702 0.28734 0.31589 0.31692 Alpha virt. eigenvalues -- 0.34041 0.36120 0.37326 0.38449 0.39891 Alpha virt. eigenvalues -- 0.42205 0.43410 0.45044 0.51518 0.54961 Alpha virt. eigenvalues -- 0.55627 0.58817 0.59390 0.63161 0.65523 Alpha virt. eigenvalues -- 0.68824 0.72036 0.74732 0.76696 0.78032 Alpha virt. eigenvalues -- 0.84433 0.88122 0.95386 1.01336 1.03231 Alpha virt. eigenvalues -- 1.04121 1.10862 1.13666 1.16786 1.17700 Alpha virt. eigenvalues -- 1.24320 1.34384 1.38636 1.43480 1.45807 Alpha virt. eigenvalues -- 1.57180 1.59751 1.60864 1.67109 1.69057 Alpha virt. eigenvalues -- 1.74511 1.79510 1.81148 1.85479 1.91905 Alpha virt. eigenvalues -- 1.99078 2.02393 2.15704 2.16379 2.18702 Alpha virt. eigenvalues -- 2.21302 2.24066 2.26958 2.29451 2.32053 Alpha virt. eigenvalues -- 2.37847 2.40411 2.49752 2.57753 2.61621 Alpha virt. eigenvalues -- 2.64350 2.69684 2.76355 2.80509 3.04726 Alpha virt. eigenvalues -- 3.12366 3.18183 3.25828 3.29213 3.32945 Alpha virt. eigenvalues -- 3.37763 3.42012 3.44291 3.54897 3.67969 Alpha virt. eigenvalues -- 3.80596 4.18075 4.22436 4.32044 5.04116 Alpha virt. eigenvalues -- 5.18541 5.93933 6.77817 6.80342 7.01159 Alpha virt. eigenvalues -- 7.16735 7.19216 7.94562 17.28971 17.39315 Alpha virt. eigenvalues -- 17.57533 23.88112 23.96460 49.96035 189.09680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281552 0.196725 -0.061764 0.010692 -0.098847 0.429097 2 C 0.196725 4.840708 0.203711 -0.023070 0.448814 -0.056515 3 S -0.061764 0.203711 15.784787 0.291866 -0.111387 0.002966 4 H 0.010692 -0.023070 0.291866 0.596886 -0.001916 -0.000256 5 O -0.098847 0.448814 -0.111387 -0.001916 8.122823 0.005770 6 H 0.429097 -0.056515 0.002966 -0.000256 0.005770 0.515388 7 H 0.396479 -0.024747 -0.006391 -0.000105 -0.000385 -0.021504 8 H 0.384267 -0.031224 0.008495 0.000388 0.004060 -0.024797 7 8 1 C 0.396479 0.384267 2 C -0.024747 -0.031224 3 S -0.006391 0.008495 4 H -0.000105 0.000388 5 O -0.000385 0.004060 6 H -0.021504 -0.024797 7 H 0.525630 -0.026834 8 H -0.026834 0.545048 Mulliken charges: 1 1 C -0.538202 2 C 0.445597 3 S -0.112284 4 H 0.125516 5 O -0.368932 6 H 0.149850 7 H 0.157857 8 H 0.140597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089897 2 C 0.445597 3 S 0.013232 5 O -0.368932 APT charges: 1 1 C -0.097141 2 C 1.061044 3 S -0.329546 4 H 0.057255 5 O -0.772647 6 H 0.024033 7 H 0.031839 8 H 0.025163 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016106 2 C 1.061044 3 S -0.272291 5 O -0.772647 Electronic spatial extent (au): = 381.0073 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0285 Y= -1.8495 Z= 0.0805 Tot= 1.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6592 YY= -33.7118 ZZ= -32.2760 XY= -5.1037 XZ= -0.0842 YZ= 0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2232 YY= -1.8295 ZZ= -0.3937 XY= -5.1037 XZ= -0.0842 YZ= 0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2145 YYY= -2.1756 ZZZ= 0.8140 XYY= -3.3640 XXY= 2.3182 XXZ= -0.0715 XZZ= 3.6074 YZZ= 1.3379 YYZ= -0.2609 XYZ= -0.5718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0223 YYYY= -167.9588 ZZZZ= -45.6206 XXXY= -8.5592 XXXZ= -2.7674 YYYX= -5.3918 YYYZ= 1.4523 ZZZX= 1.1782 ZZZY= -0.9111 XXYY= -79.4946 XXZZ= -60.7019 YYZZ= -33.6304 XXYZ= -0.3542 YYXZ= 0.3457 ZZXY= -1.2190 N-N= 1.529964110994D+02 E-N=-1.613169422375D+03 KE= 5.509518851632D+02 Exact polarizability: 62.125 2.421 48.823 0.034 -0.159 36.692 Approx polarizability: 91.939 11.440 79.101 -0.042 -0.143 54.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9579 -2.5650 -0.0020 0.0030 0.0031 0.4309 Low frequencies --- 52.4658 318.0605 368.2087 Diagonal vibrational polarizability: 14.1693198 3.3123050 3.8970824 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 52.4646 318.0605 368.2086 Red. masses -- 1.0491 3.0537 1.0960 Frc consts -- 0.0017 0.1820 0.0875 IR Inten -- 0.0973 6.1568 17.4121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.27 0.04 -0.01 0.03 0.01 0.03 2 6 0.01 0.00 -0.01 0.00 -0.15 0.01 0.00 -0.02 -0.03 3 16 0.00 -0.00 0.02 -0.11 0.09 0.01 -0.02 0.01 -0.03 4 1 0.01 0.00 -0.03 0.26 0.24 -0.32 0.05 -0.02 0.98 5 8 -0.00 0.00 -0.04 -0.07 -0.13 0.00 -0.00 -0.02 -0.02 6 1 0.17 0.13 0.52 0.16 0.38 0.00 0.05 0.02 0.08 7 1 -0.46 -0.39 -0.06 0.39 0.06 -0.02 -0.04 0.06 0.06 8 1 0.22 0.21 -0.47 0.54 -0.06 -0.05 0.09 -0.03 0.06 4 5 6 A A A Frequencies -- 437.2850 528.1121 611.7300 Red. masses -- 8.1768 3.0811 3.8483 Frc consts -- 0.9212 0.5063 0.8485 IR Inten -- 3.1425 1.7834 82.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 -0.01 0.02 -0.02 -0.00 0.17 -0.20 0.00 2 6 0.06 0.15 -0.01 0.02 0.01 0.39 0.28 0.09 -0.04 3 16 -0.27 -0.14 0.00 -0.01 -0.00 -0.05 -0.12 -0.02 0.00 4 1 -0.59 -0.25 -0.07 -0.05 -0.03 0.20 0.11 0.06 -0.04 5 8 0.48 0.01 0.00 -0.00 0.02 -0.15 -0.10 0.19 0.02 6 1 0.03 0.31 0.03 -0.15 0.11 -0.30 0.33 -0.73 -0.02 7 1 0.06 0.22 0.01 0.42 -0.50 -0.22 -0.04 -0.23 0.02 8 1 0.16 0.14 -0.01 -0.23 0.26 -0.24 -0.26 -0.04 0.06 7 8 9 A A A Frequencies -- 837.9649 1003.4761 1029.8122 Red. masses -- 1.3582 1.7403 1.6307 Frc consts -- 0.5619 1.0325 1.0189 IR Inten -- 29.1521 39.7219 4.6011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 -0.02 -0.14 0.05 -0.00 -0.06 -0.15 2 6 0.07 -0.04 0.02 -0.12 0.08 -0.05 -0.03 0.02 0.16 3 16 -0.02 -0.04 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 -0.01 4 1 0.86 0.28 -0.02 0.63 0.20 0.02 0.13 0.04 -0.01 5 8 0.01 -0.03 -0.00 0.05 0.10 0.01 0.01 0.04 -0.03 6 1 0.01 -0.09 -0.01 -0.20 0.31 -0.05 0.18 -0.04 0.32 7 1 -0.17 0.10 -0.00 0.38 -0.20 -0.03 -0.36 0.52 0.10 8 1 -0.27 0.19 0.04 0.35 -0.19 -0.14 0.34 -0.47 0.24 10 11 12 A A A Frequencies -- 1134.4631 1389.5851 1464.8203 Red. masses -- 2.3682 1.2427 1.0465 Frc consts -- 1.7958 1.4138 1.3230 IR Inten -- 149.4758 21.0005 14.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.00 0.10 -0.11 0.02 -0.04 -0.03 0.00 2 6 0.28 -0.06 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 3 16 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.14 -0.05 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 5 8 -0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 6 1 -0.38 0.69 0.08 -0.20 0.44 -0.23 0.19 -0.27 0.32 7 1 0.19 0.24 0.04 -0.42 0.41 0.23 0.49 0.49 0.09 8 1 0.31 -0.15 -0.13 -0.39 0.29 -0.22 -0.05 0.30 -0.45 13 14 15 A A A Frequencies -- 1477.1215 1782.6471 2677.0475 Red. masses -- 1.0536 11.1258 1.0382 Frc consts -- 1.3544 20.8312 4.3839 IR Inten -- 11.2088 321.2143 1.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.01 -0.06 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.00 -0.02 0.14 0.74 0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.00 4 1 0.00 -0.00 0.00 0.19 0.07 -0.00 -0.34 0.94 0.05 5 8 0.00 0.00 0.00 -0.14 -0.49 -0.00 -0.00 0.00 -0.00 6 1 0.13 0.39 0.55 -0.06 0.18 -0.03 0.00 0.00 0.00 7 1 0.26 -0.13 -0.10 -0.02 -0.14 -0.04 -0.00 0.00 -0.00 8 1 -0.54 -0.03 0.36 0.15 -0.19 0.12 -0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 3039.4909 3104.2500 3137.7325 Red. masses -- 1.0363 1.0975 1.1045 Frc consts -- 5.6408 6.2312 6.4069 IR Inten -- 0.5785 3.5802 4.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 -0.00 -0.02 -0.09 -0.07 -0.06 0.01 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.39 0.14 -0.17 -0.30 -0.10 0.11 0.73 0.24 -0.31 7 1 0.09 -0.21 0.69 0.08 -0.20 0.62 -0.03 0.03 -0.12 8 1 -0.19 -0.39 -0.28 0.25 0.52 0.34 0.19 0.41 0.29 ------------------- - 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 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 Molecular mass: 75.99829 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 181.550091 372.709304 543.025095 X 0.991202 -0.132356 -0.000332 Y 0.132356 0.991202 0.000335 Z 0.000285 -0.000376 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47708 0.23239 0.15950 Rotational constants (GHZ): 9.94073 4.84222 3.32350 Zero-point vibrational energy 145910.1 (Joules/Mol) 34.87336 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.48 457.62 529.77 629.16 759.84 (Kelvin) 880.14 1205.64 1443.78 1481.67 1632.24 1999.30 2107.55 2125.25 2564.83 3851.67 4373.15 4466.32 4514.50 Zero-point correction= 0.055574 (Hartree/Particle) Thermal correction to Energy= 0.060788 Thermal correction to Enthalpy= 0.061732 Thermal correction to Gibbs Free Energy= 0.026832 Sum of electronic and zero-point Energies= -552.066859 Sum of electronic and thermal Energies= -552.061645 Sum of electronic and thermal Enthalpies= -552.060701 Sum of electronic and thermal Free Energies= -552.095601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.145 16.563 73.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 25.111 Vibrational 36.368 10.602 9.443 Vibration 1 0.596 1.977 4.722 Vibration 2 0.704 1.639 1.320 Vibration 3 0.741 1.538 1.087 Vibration 4 0.798 1.389 0.835 Vibration 5 0.883 1.188 0.591 Vibration 6 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.455100D-12 -12.341893 -28.418260 Total V=0 0.166135D+14 13.220460 30.441235 Vib (Bot) 0.254688D-24 -24.593992 -56.629759 Vib (Bot) 1 0.393927D+01 0.595416 1.370996 Vib (Bot) 2 0.591710D+00 -0.227891 -0.524738 Vib (Bot) 3 0.495048D+00 -0.305352 -0.703100 Vib (Bot) 4 0.396181D+00 -0.402107 -0.925885 Vib (Bot) 5 0.303363D+00 -0.518037 -1.192825 Vib (Bot) 6 0.241145D+00 -0.617723 -1.422359 Vib (V=0) 0.929741D+01 0.968362 2.229735 Vib (V=0) 1 0.447088D+01 0.650393 1.497584 Vib (V=0) 2 0.127467D+01 0.105399 0.242691 Vib (V=0) 3 0.120361D+01 0.080487 0.185329 Vib (V=0) 4 0.113793D+01 0.056117 0.129214 Vib (V=0) 5 0.108483D+01 0.035363 0.081426 Vib (V=0) 6 0.105511D+01 0.023299 0.053648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260411D+08 7.415660 17.075187 Rotational 0.686181D+05 4.836439 11.136312 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.540979 Inertia moments : X= 50.83920 , Y= 104.36924 , Z= 152.06251 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.326821D-01 0.000000D+00 3 0.000000D+00 0.232798D-01 0.000000D+00 4 0.000000D+00 -0.165449D-02 0.000000D+00 0.000000D+00 5 0.409446D-01 0.444858D-01 0.503655D-02 -0.179640D-02 0.000000D+00 6 0.397812D+00 0.179712D+00 0.794100D-01 0.232752D-02 -0.324287D-01 7 -0.198172D+00 -0.659310D+00 -0.112108D+00 0.101161D-01 0.455174D-01 8 -0.250830D-01 -0.564781D+00 -0.126750D+00 -0.105747D-02 0.000000D+00 9 0.160298D+00 -0.184651D+00 -0.273254D-01 0.743197D-02 0.884234D-02 10 0.351751D+00 -0.768559D-01 -0.503278D+00 -0.700472D-02 0.422062D+00 11 0.326046D-01 -0.457587D-01 0.138940D+00 0.742398D-02 -0.115000D+00 12 -0.571185D-01 0.300375D-01 -0.175118D-01 -0.247729D-01 0.503022D-01 13 0.949326D-01 -0.258138D-01 0.267560D-01 0.247282D-01 0.827801D-01 14 0.155201D+00 -0.791178D-01 -0.301746D+00 -0.128643D+00 -0.782984D+00 15 -0.211397D-01 0.991363D-02 0.422724D-02 0.239554D-01 0.130194D-01 16 0.390202D-01 -0.133383D-01 -0.491975D-01 0.894803D+00 -0.268882D-01 17 0.688500D-01 -0.177763D-01 0.206195D-01 -0.179042D+00 0.148556D-01 18 -0.134307D+00 -0.122892D+00 0.601061D+00 -0.449767D-01 0.120404D+00 6 7 8 9 10 6 0.000000D+00 7 0.191944D+00 0.000000D+00 8 -0.432690D+00 0.558182D-01 0.000000D+00 9 -0.198524D+00 -0.222902D+00 0.535138D-01 0.000000D+00 10 0.275786D+00 -0.879297D-01 0.165949D+00 0.342845D-01 0.000000D+00 11 -0.164779D+00 -0.178621D+00 -0.304794D-01 -0.164347D-01 -0.233010D+00 12 0.494399D-01 0.103325D+00 0.000000D+00 -0.360763D-02 0.166345D+00 13 -0.134606D+00 -0.129849D+00 0.388416D-01 -0.334019D-01 0.829965D-01 14 0.171435D+00 -0.798634D-01 0.259261D-01 0.202966D+00 0.158528D-01 15 0.942327D-02 0.254600D-01 -0.834703D-02 -0.699313D-02 0.345500D-01 16 0.202479D-01 -0.167553D-01 0.172866D-01 0.374061D-02 0.343858D-01 17 -0.103650D+00 -0.971138D-01 0.291534D-01 -0.152516D-01 0.102068D+00 18 0.299941D-01 -0.198404D+00 0.201686D+00 0.279029D+00 0.590155D-01 11 12 13 14 15 11 0.000000D+00 12 -0.353471D-01 0.000000D+00 13 -0.219099D-01 0.151255D-01 0.000000D+00 14 -0.113061D+00 0.210421D-01 0.769693D-01 0.000000D+00 15 -0.641742D-02 0.198196D-01 0.941067D-02 -0.137143D+00 0.000000D+00 16 0.697111D-01 0.327801D+00 0.886504D-01 -0.120829D-01 0.223845D-01 17 -0.542590D-01 -0.401881D-01 -0.152811D-02 -0.200879D+00 -0.214596D-02 18 0.135408D+00 -0.131901D+00 0.249776D+00 0.243832D-01 0.679886D-02 16 17 18 16 0.000000D+00 17 -0.168138D+00 0.000000D+00 18 0.375864D-01 0.214150D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.433506D-01 0.000000D+00 3 -0.863439D-02 0.169808D-01 0.000000D+00 4 -0.217361D-02 -0.137510D-02 0.000000D+00 0.000000D+00 5 0.177618D-01 -0.295022D-02 -0.204985D-02 0.256303D-02 0.000000D+00 6 -0.697851D+00 0.495221D-01 0.143973D+00 0.159296D-02 -0.169556D-01 7 -0.263071D+00 0.509433D+00 0.108000D+00 0.000000D+00 0.134166D-01 8 0.213138D+00 -0.473918D+00 -0.123085D+00 0.000000D+00 -0.566858D-02 9 0.778868D-01 0.266446D+00 0.615718D-01 -0.290677D-02 0.195609D-01 10 -0.241205D+00 -0.432080D-01 -0.391230D+00 0.243058D-02 -0.686551D-01 11 0.159307D+00 0.275449D+00 0.161153D+00 0.286607D-01 0.317773D-01 12 -0.623587D-01 -0.119610D+00 -0.228396D-01 0.323109D-01 -0.172894D-01 13 0.681242D-01 0.136427D+00 0.166209D-01 0.216631D-02 -0.124586D-01 14 -0.107306D+00 -0.765866D-01 -0.262720D+00 -0.419744D-01 0.182302D+00 15 -0.256301D-02 -0.163726D-01 0.131815D-01 0.147737D-01 -0.404765D-02 16 -0.181634D-01 -0.137182D-01 -0.785450D-01 0.329565D+00 -0.476998D-01 17 0.508733D-01 0.967233D-01 0.910594D-02 -0.539665D-01 0.167136D-01 18 -0.206811D+00 0.784774D-01 -0.669973D+00 -0.167396D-01 0.165465D-01 6 7 8 9 10 6 0.000000D+00 7 -0.236860D+00 0.000000D+00 8 -0.363949D+00 0.506475D-02 0.000000D+00 9 -0.108173D+00 -0.173104D+00 0.143226D-01 0.000000D+00 10 0.299053D+00 -0.198839D+00 0.151598D+00 -0.465136D+00 0.000000D+00 11 -0.407161D-01 -0.120683D+00 -0.729369D-01 0.143247D+00 -0.839459D-01 12 -0.210669D-01 0.102602D+00 0.315639D-01 -0.479041D-01 0.104454D+00 13 0.298895D-01 -0.116248D+00 -0.164782D-01 -0.565391D-01 -0.121883D+00 14 0.115163D+00 -0.184474D+00 -0.263517D-01 0.513995D+00 -0.678754D-01 15 -0.646111D-02 0.296575D-01 0.165791D-02 0.000000D+00 0.200110D-01 16 0.313340D-01 -0.546524D-01 -0.346054D-01 0.186605D+00 -0.120251D+00 17 0.337867D-01 -0.792556D-01 -0.116916D-01 -0.400714D-01 -0.746776D-01 18 -0.856758D-01 -0.174158D+00 -0.270979D+00 0.205503D+00 0.957651D-01 11 12 13 14 15 11 0.000000D+00 12 0.534053D-02 0.000000D+00 13 0.512783D-01 -0.620806D-01 0.000000D+00 14 -0.292729D+00 0.304979D+00 -0.497990D+00 0.000000D+00 15 -0.119775D-01 -0.264010D-01 0.305754D-01 -0.121706D+00 0.000000D+00 16 -0.488781D+00 -0.642842D+00 0.103574D+00 -0.442728D-01 -0.157609D+00 17 0.133999D+00 0.116047D+00 -0.115898D-01 -0.379929D-01 0.391605D-01 18 0.228838D+00 -0.701800D-01 0.133937D+00 -0.146570D-01 -0.189857D+00 16 17 18 16 0.000000D+00 17 0.316935D+00 0.000000D+00 18 0.251630D-01 0.120621D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.133658D-01 0.000000D+00 3 -0.344463D-01 -0.412332D-02 0.000000D+00 4 0.000000D+00 0.151824D-02 -0.271906D-02 0.000000D+00 5 0.276257D-01 -0.598267D-01 0.531662D-01 -0.542524D-01 0.000000D+00 6 0.469009D+00 0.208229D+00 -0.267608D-01 0.000000D+00 -0.219568D-02 7 -0.181770D+00 0.312763D+00 -0.313230D-01 0.195505D-02 0.768556D-01 8 0.638837D+00 0.870382D-01 -0.631411D-01 -0.221684D-01 0.540080D-01 9 0.215529D+00 -0.266020D+00 0.403512D+00 0.932537D-01 -0.605592D+00 10 -0.194875D+00 -0.218665D+00 0.129252D+00 -0.104989D+00 0.539496D-01 11 0.144944D+00 -0.210024D+00 0.327091D+00 -0.507673D+00 0.325348D+00 12 -0.572184D-01 0.139513D+00 -0.182025D+00 -0.789568D+00 -0.174489D+00 13 0.102240D+00 -0.189681D+00 0.237185D+00 0.119276D+00 0.538393D+00 14 -0.160366D+00 -0.101841D+00 0.185476D-01 -0.258351D-01 0.154453D-01 15 -0.111955D-01 0.336361D-01 -0.380110D-01 -0.115781D+00 -0.362326D+00 16 -0.267041D-01 -0.463562D-01 0.184572D-01 -0.504722D-01 -0.179049D-01 17 0.778793D-01 -0.138412D+00 0.168222D+00 -0.225443D+00 -0.349226D-01 18 0.279409D-01 -0.197443D+00 -0.589030D-01 -0.785822D-02 -0.288755D-01 6 7 8 9 10 6 0.000000D+00 7 -0.939095D-01 0.000000D+00 8 0.159056D-01 0.556630D+00 0.000000D+00 9 0.235052D+00 -0.920202D-01 -0.271719D+00 0.000000D+00 10 0.197964D+00 0.321680D+00 -0.899336D-01 0.636005D-01 0.000000D+00 11 0.135885D+00 -0.230224D+00 -0.179131D+00 0.134673D+00 0.735591D-02 12 -0.897885D-01 0.916144D-01 0.877368D-01 -0.122839D+00 -0.574543D-01 13 0.136578D+00 0.421515D-02 -0.644625D-01 -0.291663D+00 0.293673D-01 14 0.826222D-01 0.227927D+00 -0.239630D-01 0.549218D-02 0.197667D-01 15 -0.970923D-02 -0.475822D-01 0.296380D-01 -0.122095D-01 0.872097D-01 16 0.254362D-01 0.483819D-01 0.595574D-02 -0.381763D-01 0.406512D-01 17 0.116021D+00 -0.541827D-01 -0.212573D-01 -0.255808D+00 0.154685D+00 18 -0.312400D+00 0.252137D-01 0.920065D-01 -0.122166D-01 0.449438D+00 11 12 13 14 15 11 0.000000D+00 12 -0.974634D-01 0.000000D+00 13 -0.671901D-02 -0.368163D-01 0.000000D+00 14 0.154047D-01 0.598421D-02 -0.105653D-01 0.000000D+00 15 0.320604D+00 0.694475D-01 -0.113058D-01 -0.576654D-02 0.000000D+00 16 0.212346D-01 -0.114667D+00 -0.337671D-01 0.717667D-02 0.126818D+00 17 0.301249D+00 -0.382106D+00 -0.185072D+00 -0.964871D-02 0.658919D+00 18 -0.150084D+00 0.302405D-01 -0.177630D-01 0.303417D+00 -0.272957D-01 16 17 18 16 0.000000D+00 17 -0.111717D-01 0.000000D+00 18 0.688990D-01 -0.237283D-01 0.000000D+00 148 Coriolis couplings larger than .100D-02 along the X axis 149 Coriolis couplings larger than .100D-02 along the Y axis 151 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.84203 -0.15807 0.87583 0.83041 0.57378 0.67840 Q( 2) 0.00911 0.65638 0.06480 -0.12449 0.90458 -1.47234 Q( 3) 2.70356 -0.50518 2.77807 -0.08542 0.10459 1.74518 Q( 4) 2.31868 0.85519 0.32972 0.04419 -0.12391 2.64520 Q( 5) -4.59455 1.77202 -1.01984 0.04786 0.10537 -5.49920 Q( 6) -0.44335 -0.68711 -0.22758 -1.04041 0.55240 1.40772 Q( 7) -1.50284 0.67061 1.23280 -0.90375 -0.88266 -1.16833 Q( 8) 0.75207 -0.56137 0.70603 0.23004 -0.14546 -0.20288 Q( 9) 0.36443 -1.45238 -2.07475 -0.17140 -0.08101 -1.92371 Q( 10) 2.55649 -0.07986 -0.37401 0.97959 -1.28978 2.75544 Q( 11) 7.54664 -0.96408 -1.04530 -0.48978 0.34100 6.26997 Q( 12) -3.32762 -4.65472 -3.05526 -0.03109 -0.09629 -6.30678 Q( 13) -7.91035 -1.97677 -8.42619 -0.03324 0.06579 -16.34154 Q( 14) -0.80993 -0.15787 -1.17545 0.71812 -0.82187 -1.96104 Q( 15) 0.90400 8.15617 -13.98419 -0.04792 0.00597 -13.08887 Q( 16) -1.09583 0.82587 2.60016 0.20307 -0.14326 1.25113 Q( 17) -5.31402 5.73081 10.53901 -0.06860 0.03647 5.27167 Q( 18) 0.32511 -0.07058 -0.27859 1.31595 1.14514 0.05592 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00012 -0.00006 -0.00003 Q( 2) -0.00023 -0.00004 -0.00001 Q( 3) -0.00018 -0.00004 -0.00001 Q( 4) -0.00022 -0.00001 -0.00003 Q( 5) -0.00043 -0.00001 -0.00006 Q( 6) -0.00107 -0.00015 -0.00001 Q( 7) -0.00001 -0.00001 -0.00022 Q( 8) 0.00100 0.00016 0.00020 Q( 9) 0.00005 -0.00028 0.00004 Q( 10) -0.00065 0.00023 0.00000 Q( 11) 0.00076 -0.00002 0.00002 Q( 12) -0.00013 -0.00015 0.00001 Q( 13) -0.00041 -0.00036 -0.00002 Q( 14) 0.00034 0.00042 -0.00001 Q( 15) -0.00015 -0.00032 -0.00022 Q( 16) 0.00040 0.00002 0.00001 Q( 17) -0.00015 0.00001 0.00023 Q( 18) 0.00301 0.00078 0.00021 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -3.69276 -1.67500 -0.77883 Q( 2) -7.01541 -1.19623 -0.37784 Q( 3) -5.52183 -1.26296 -0.33838 Q( 4) -6.67780 -0.21531 -0.95384 Q( 5) -12.83920 -0.18648 -1.82797 Q( 6) -31.97151 -4.43600 -0.40528 Q( 7) -0.44955 -0.29907 -6.61681 Q( 8) 30.06494 4.85909 5.89232 Q( 9) 1.62799 -8.36704 1.15347 Q( 10) -19.46668 6.81203 0.12032 Q( 11) 22.83991 -0.56843 0.48309 Q( 12) -3.93813 -4.61162 0.44041 Q( 13) -12.40582 -10.71963 -0.74839 Q( 14) 10.11720 12.69616 -0.24104 Q( 15) -4.63377 -9.55577 -6.55807 Q( 16) 12.11036 0.73158 0.38712 Q( 17) -4.46255 0.24899 6.86137 Q( 18) 90.26784 23.46623 6.27823 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1688178961D-05 -0.5061033204D-01 TauP bbaa -0.6568012416D-06 -0.1969040586D-01 TauP bbbb -0.3897667285D-06 -0.1168491256D-01 TauP ccaa -0.4387870216D-06 -0.1315450398D-01 TauP ccbb -0.2197383222D-06 -0.6587589174D-02 TauP cccc -0.7272222158D-07 -0.2180157356D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5409786608 | [2B-A-C]/[A-C] Delta : 0.2295106696 | [B-C]/[A-C] Sigma : 7.7141519284 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.5781111877D-07 0.1733133739D-02 DELTA K : 0.2088353315D-06 0.6260725734D-02 DELTA JK : 0.1553982901D-06 0.4658723535D-02 delta J : 0.1981528169D-07 0.5940472002D-03 delta K : 0.1853152220D-07 0.5555610591D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.331587201 0.331587196 9940.73404 b 0.161519141 0.161519166 4842.22278 c 0.110859861 0.110859842 3323.49445 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5709198421D-07 0.1711574628D-02 DJK 0.1597130974D-06 0.4788078204D-02 DK 0.2052396587D-06 0.6152930177D-02 dJ 0.1981528169D-07 0.5940472002D-03 R5 -0.3718247906D-08 -0.1114702679D-03 R6 -0.3595672761D-09 -0.1077955575D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5660998075D-07 0.1697124528D-02 D JK : 0.1626051181D-06 0.4874778805D-02 D K : 0.2028296414D-06 0.6080679676D-02 d 1 : -0.1981528169D-07 -0.5940472002D-03 d 2 : -0.6005690052D-09 -0.1800460583D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.331587201 0.331587202 9940.73422 b 0.161519141 0.161519127 4842.22159 c 0.110859861 0.110859877 3323.49549 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9744168214D-07 0.2921228140D-02 DJK 0.1335172565D-06 0.4002746652D-02 DK 0.1910858017D-06 0.5728608217D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5709198421D-07 0.1711574628D-02 DJK 0.1597130974D-06 0.4788078204D-02 DK 0.2052396587D-06 0.6152930177D-02 dJ 0.1981528169D-07 0.5940472002D-03 R5 -0.3718247906D-08 -0.1114702679D-03 R6 -0.3595672761D-09 -0.1077955575D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019186 0.019186 0.100045 2 0.019393 0.019393 0.102214 3 0.019806 0.019806 0.106616 4 0.022487 0.022487 0.137440 5 0.033770 0.033782 0.309952 6 0.040755 0.040820 0.451433 7 0.041097 0.041167 0.459046 8 0.043322 0.043428 0.510100 9 0.053064 0.053511 0.765323 10 0.058457 0.059275 0.928772 11 0.059991 0.060945 0.978163 12 0.071840 0.074404 1.402728 13 0.098409 0.109256 2.632121 14 0.113990 0.133331 3.531613 15 0.137667 0.175645 5.151055 16 0.163493 0.230073 7.265031 17 0.189271 0.293247 9.736567 18 1.147435 9.112645 357.843406 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.043869 0.051629 Y(1) (Angs) 0.033351 0.034958 Z(1) (Angs) 0.019878 0.021563 X(2) (Angs) 0.036560 0.038486 Y(2) (Angs) 0.034165 0.038089 Z(2) (Angs) 0.043562 0.047554 X(3) (Angs) 0.026111 0.030174 Y(3) (Angs) 0.016723 0.019771 Z(3) (Angs) 0.014470 0.035451 X(4) (Angs) 0.136902 0.143115 Y(4) (Angs) 0.090995 0.094762 Z(4) (Angs) 0.206401 0.247973 X(5) (Angs) 0.036421 0.041273 Y(5) (Angs) 0.030349 0.034293 Z(5) (Angs) 0.027738 0.065752 X(6) (Angs) 0.129786 0.280071 Y(6) (Angs) 0.144472 0.240245 Z(6) (Angs) 0.299621 0.811419 X(7) (Angs) 0.278704 0.726718 Y(7) (Angs) 0.244301 0.625616 Z(7) (Angs) 0.084085 0.120208 X(8) (Angs) 0.175753 0.370143 Y(8) (Angs) 0.151943 0.348429 Z(8) (Angs) 0.273023 0.736370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000200 0.000000273 -0.000000148 2 6 0.000000217 -0.000000045 0.000000096 3 16 -0.000000029 0.000000178 0.000000268 4 1 0.000000013 0.000000198 -0.000000131 5 8 -0.000000157 -0.000000014 0.000000037 6 1 0.000000091 -0.000000180 -0.000000104 7 1 -0.000000096 -0.000000263 -0.000000020 8 1 0.000000161 -0.000000147 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000273 RMS 0.000000153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9955337064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000014 -0.000011 -0.000008 Rot= 1.000000 -0.000093 0.000057 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122433414 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36380774D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.56D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.80D-08 2.19D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.37D-11 7.74D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.57D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87020 -19.13749 -10.30201 -10.19625 -7.95743 Alpha occ. eigenvalues -- -5.92084 -5.91697 -5.91237 -1.07701 -0.79736 Alpha occ. eigenvalues -- -0.74308 -0.55907 -0.48687 -0.46869 -0.46581 Alpha occ. eigenvalues -- -0.41079 -0.39466 -0.39101 -0.28063 -0.27709 Alpha virt. eigenvalues -- -0.03902 -0.01365 -0.00205 0.01805 0.04206 Alpha virt. eigenvalues -- 0.04304 0.04558 0.06790 0.07086 0.08196 Alpha virt. eigenvalues -- 0.09574 0.09776 0.11593 0.12372 0.14369 Alpha virt. eigenvalues -- 0.15067 0.18289 0.21740 0.22957 0.24946 Alpha virt. eigenvalues -- 0.26797 0.27714 0.28735 0.31593 0.31698 Alpha virt. eigenvalues -- 0.34041 0.36110 0.37340 0.38450 0.39899 Alpha virt. eigenvalues -- 0.42212 0.43399 0.45056 0.51520 0.54948 Alpha virt. eigenvalues -- 0.55617 0.58819 0.59395 0.63165 0.65497 Alpha virt. eigenvalues -- 0.68814 0.72023 0.74720 0.76707 0.78034 Alpha virt. eigenvalues -- 0.84454 0.88164 0.95388 1.01337 1.03218 Alpha virt. eigenvalues -- 1.04128 1.10843 1.13667 1.16788 1.17694 Alpha virt. eigenvalues -- 1.24324 1.34393 1.38654 1.43474 1.45810 Alpha virt. eigenvalues -- 1.57166 1.59739 1.60862 1.67102 1.69001 Alpha virt. eigenvalues -- 1.74530 1.79529 1.81125 1.85473 1.91930 Alpha virt. eigenvalues -- 1.99061 2.02411 2.15700 2.16389 2.18679 Alpha virt. eigenvalues -- 2.21296 2.24062 2.26955 2.29481 2.32065 Alpha virt. eigenvalues -- 2.37875 2.40377 2.49753 2.57759 2.61621 Alpha virt. eigenvalues -- 2.64365 2.69685 2.76366 2.80536 3.04754 Alpha virt. eigenvalues -- 3.12340 3.18145 3.25873 3.29220 3.32947 Alpha virt. eigenvalues -- 3.37760 3.41988 3.44276 3.54891 3.68037 Alpha virt. eigenvalues -- 3.80572 4.18064 4.22456 4.32032 5.04120 Alpha virt. eigenvalues -- 5.18565 5.93942 6.77816 6.80339 7.01157 Alpha virt. eigenvalues -- 7.16738 7.19217 7.94566 17.28974 17.39313 Alpha virt. eigenvalues -- 17.57539 23.88106 23.96458 49.96029 189.09680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282022 0.196708 -0.061716 0.010678 -0.098877 0.429255 2 C 0.196708 4.840514 0.203826 -0.023118 0.448812 -0.056708 3 S -0.061716 0.203826 15.784409 0.291897 -0.111404 0.002992 4 H 0.010678 -0.023118 0.291897 0.596877 -0.001900 -0.000256 5 O -0.098877 0.448812 -0.111404 -0.001900 8.122878 0.005812 6 H 0.429255 -0.056708 0.002992 -0.000256 0.005812 0.515320 7 H 0.396307 -0.024649 -0.006373 -0.000102 -0.000376 -0.021495 8 H 0.384235 -0.031076 0.008398 0.000385 0.004028 -0.024769 7 8 1 C 0.396307 0.384235 2 C -0.024649 -0.031076 3 S -0.006373 0.008398 4 H -0.000102 0.000385 5 O -0.000376 0.004028 6 H -0.021495 -0.024769 7 H 0.525715 -0.026871 8 H -0.026871 0.544976 Mulliken charges: 1 1 C -0.538613 2 C 0.445690 3 S -0.112029 4 H 0.125539 5 O -0.368973 6 H 0.149848 7 H 0.157845 8 H 0.140694 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090226 2 C 0.445690 3 S 0.013509 5 O -0.368973 APT charges: 1 1 C -0.097221 2 C 1.061002 3 S -0.329587 4 H 0.057268 5 O -0.772555 6 H 0.023985 7 H 0.031844 8 H 0.025264 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016128 2 C 1.061002 3 S -0.272319 5 O -0.772555 Electronic spatial extent (au): = 381.0072 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0288 Y= -1.8498 Z= 0.0806 Tot= 1.8518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6612 YY= -33.7102 ZZ= -32.2766 XY= -5.1035 XZ= -0.0831 YZ= 0.0874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2215 YY= -1.8275 ZZ= -0.3939 XY= -5.1035 XZ= -0.0831 YZ= 0.0874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2089 YYY= -2.1731 ZZZ= 0.8082 XYY= -3.3597 XXY= 2.3237 XXZ= -0.0701 XZZ= 3.5994 YZZ= 1.3304 YYZ= -0.2580 XYZ= -0.5677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9837 YYYY= -167.9815 ZZZZ= -45.6233 XXXY= -8.5434 XXXZ= -2.7384 YYYX= -5.4014 YYYZ= 1.4614 ZZZX= 1.1872 ZZZY= -0.8949 XXYY= -79.4936 XXZZ= -60.7342 YYZZ= -33.6104 XXYZ= -0.3468 YYXZ= 0.3500 ZZXY= -1.2201 N-N= 1.529955337064D+02 E-N=-1.613167728051D+03 KE= 5.509518357360D+02 Exact polarizability: 62.114 2.424 48.827 0.031 -0.161 36.690 Approx polarizability: 91.917 11.444 79.113 -0.050 -0.148 54.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004628 -0.000005828 0.000002133 2 6 -0.000000392 -0.000000062 0.000000299 3 16 -0.000000252 0.000000379 -0.000001170 4 1 0.000000068 -0.000000157 0.000000165 5 8 0.000000192 -0.000000060 0.000001138 6 1 -0.000007951 -0.000003768 0.000002081 7 1 0.000000215 0.000003380 -0.000010299 8 1 0.000003492 0.000006116 0.000005654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010299 RMS 0.000003786 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9969635799 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000014 0.000011 0.000008 Rot= 1.000000 0.000093 -0.000057 -0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122433419 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36327760D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.05D-05 5.73D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.85D-08 2.13D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.44D-11 7.32D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.65D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87023 -19.13745 -10.30200 -10.19625 -7.95746 Alpha occ. eigenvalues -- -5.92088 -5.91700 -5.91240 -1.07698 -0.79736 Alpha occ. eigenvalues -- -0.74310 -0.55908 -0.48688 -0.46868 -0.46579 Alpha occ. eigenvalues -- -0.41081 -0.39465 -0.39095 -0.28066 -0.27708 Alpha virt. eigenvalues -- -0.03904 -0.01366 -0.00206 0.01806 0.04210 Alpha virt. eigenvalues -- 0.04302 0.04561 0.06792 0.07082 0.08195 Alpha virt. eigenvalues -- 0.09567 0.09770 0.11590 0.12381 0.14385 Alpha virt. eigenvalues -- 0.15067 0.18282 0.21746 0.22967 0.24952 Alpha virt. eigenvalues -- 0.26800 0.27691 0.28733 0.31585 0.31686 Alpha virt. eigenvalues -- 0.34042 0.36130 0.37312 0.38449 0.39882 Alpha virt. eigenvalues -- 0.42197 0.43421 0.45033 0.51515 0.54973 Alpha virt. eigenvalues -- 0.55635 0.58813 0.59388 0.63156 0.65548 Alpha virt. eigenvalues -- 0.68834 0.72048 0.74744 0.76684 0.78030 Alpha virt. eigenvalues -- 0.84413 0.88081 0.95382 1.01336 1.03245 Alpha virt. eigenvalues -- 1.04115 1.10881 1.13665 1.16783 1.17705 Alpha virt. eigenvalues -- 1.24317 1.34375 1.38619 1.43484 1.45805 Alpha virt. eigenvalues -- 1.57194 1.59763 1.60865 1.67117 1.69113 Alpha virt. eigenvalues -- 1.74490 1.79489 1.81170 1.85485 1.91880 Alpha virt. eigenvalues -- 1.99094 2.02375 2.15706 2.16370 2.18723 Alpha virt. eigenvalues -- 2.21307 2.24070 2.26961 2.29417 2.32038 Alpha virt. eigenvalues -- 2.37817 2.40441 2.49750 2.57746 2.61621 Alpha virt. eigenvalues -- 2.64335 2.69683 2.76346 2.80481 3.04698 Alpha virt. eigenvalues -- 3.12393 3.18222 3.25782 3.29206 3.32943 Alpha virt. eigenvalues -- 3.37766 3.42035 3.44307 3.54903 3.67901 Alpha virt. eigenvalues -- 3.80621 4.18079 4.22408 4.32054 5.04113 Alpha virt. eigenvalues -- 5.18517 5.93925 6.77817 6.80344 7.01162 Alpha virt. eigenvalues -- 7.16733 7.19216 7.94558 17.28969 17.39317 Alpha virt. eigenvalues -- 17.57527 23.88117 23.96455 49.96041 189.09681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281135 0.196726 -0.061812 0.010706 -0.098818 0.428933 2 C 0.196726 4.840912 0.203594 -0.023022 0.448817 -0.056322 3 S -0.061812 0.203594 15.785168 0.291834 -0.111371 0.002940 4 H 0.010706 -0.023022 0.291834 0.596895 -0.001932 -0.000256 5 O -0.098818 0.448817 -0.111371 -0.001932 8.122769 0.005729 6 H 0.428933 -0.056322 0.002940 -0.000256 0.005729 0.515457 7 H 0.396649 -0.024848 -0.006407 -0.000108 -0.000393 -0.021513 8 H 0.384296 -0.031373 0.008592 0.000390 0.004091 -0.024823 7 8 1 C 0.396649 0.384296 2 C -0.024848 -0.031373 3 S -0.006407 0.008592 4 H -0.000108 0.000390 5 O -0.000393 0.004091 6 H -0.021513 -0.024823 7 H 0.525545 -0.026796 8 H -0.026796 0.545118 Mulliken charges: 1 1 C -0.537814 2 C 0.445516 3 S -0.112538 4 H 0.125493 5 O -0.368890 6 H 0.149856 7 H 0.157872 8 H 0.140505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089581 2 C 0.445516 3 S 0.012955 5 O -0.368890 APT charges: 1 1 C -0.097045 2 C 1.061081 3 S -0.329506 4 H 0.057242 5 O -0.772739 6 H 0.024078 7 H 0.031830 8 H 0.025059 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016078 2 C 1.061081 3 S -0.272264 5 O -0.772739 Electronic spatial extent (au): = 381.0082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= -1.8492 Z= 0.0805 Tot= 1.8512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6572 YY= -33.7135 ZZ= -32.2755 XY= -5.1039 XZ= -0.0852 YZ= 0.0862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2249 YY= -1.8315 ZZ= -0.3934 XY= -5.1039 XZ= -0.0852 YZ= 0.0862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2203 YYY= -2.1778 ZZZ= 0.8198 XYY= -3.3687 XXY= 2.3129 XXZ= -0.0727 XZZ= 3.6154 YZZ= 1.3454 YYZ= -0.2637 XYZ= -0.5758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0623 YYYY= -167.9371 ZZZZ= -45.6187 XXXY= -8.5744 XXXZ= -2.7961 YYYX= -5.3817 YYYZ= 1.4430 ZZZX= 1.1690 ZZZY= -0.9271 XXYY= -79.4966 XXZZ= -60.6697 YYZZ= -33.6507 XXYZ= -0.3614 YYXZ= 0.3413 ZZXY= -1.2179 N-N= 1.529969635799D+02 E-N=-1.613170389710D+03 KE= 5.509518199680D+02 Exact polarizability: 62.137 2.418 48.818 0.037 -0.158 36.696 Approx polarizability: 91.963 11.435 79.091 -0.035 -0.137 54.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004653 -0.000005837 0.000002287 2 6 -0.000000132 0.000000066 0.000000024 3 16 -0.000000126 0.000000212 0.000001582 4 1 0.000000102 -0.000000152 0.000000067 5 8 0.000000034 0.000000210 -0.000001332 6 1 -0.000007262 -0.000003250 0.000004161 7 1 -0.000001648 0.000001769 -0.000010536 8 1 0.000004379 0.000006981 0.000003747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010536 RMS 0.000003790 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0104401289 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000182 -0.000084 0.000051 Rot= 1.000000 -0.000008 -0.000011 0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432752 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36313311D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.65D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.84D-08 2.14D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.42D-11 7.59D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.63D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87022 -19.13751 -10.30201 -10.19623 -7.95745 Alpha occ. eigenvalues -- -5.92087 -5.91699 -5.91239 -1.07699 -0.79753 Alpha occ. eigenvalues -- -0.74303 -0.55911 -0.48693 -0.46870 -0.46580 Alpha occ. eigenvalues -- -0.41081 -0.39461 -0.39099 -0.28068 -0.27711 Alpha virt. eigenvalues -- -0.03903 -0.01363 -0.00203 0.01804 0.04208 Alpha virt. eigenvalues -- 0.04303 0.04558 0.06792 0.07085 0.08191 Alpha virt. eigenvalues -- 0.09574 0.09771 0.11593 0.12379 0.14375 Alpha virt. eigenvalues -- 0.15062 0.18290 0.21745 0.22960 0.24950 Alpha virt. eigenvalues -- 0.26808 0.27696 0.28738 0.31587 0.31691 Alpha virt. eigenvalues -- 0.34034 0.36113 0.37322 0.38446 0.39888 Alpha virt. eigenvalues -- 0.42213 0.43419 0.45036 0.51533 0.54948 Alpha virt. eigenvalues -- 0.55630 0.58824 0.59396 0.63151 0.65514 Alpha virt. eigenvalues -- 0.68814 0.72063 0.74734 0.76691 0.78030 Alpha virt. eigenvalues -- 0.84444 0.88135 0.95375 1.01346 1.03238 Alpha virt. eigenvalues -- 1.04119 1.10859 1.13649 1.16784 1.17686 Alpha virt. eigenvalues -- 1.24318 1.34417 1.38648 1.43481 1.45804 Alpha virt. eigenvalues -- 1.57190 1.59753 1.60867 1.67112 1.69051 Alpha virt. eigenvalues -- 1.74484 1.79500 1.81144 1.85501 1.91894 Alpha virt. eigenvalues -- 1.99101 2.02434 2.15672 2.16405 2.18705 Alpha virt. eigenvalues -- 2.21319 2.24056 2.26950 2.29470 2.32055 Alpha virt. eigenvalues -- 2.37858 2.40451 2.49774 2.57785 2.61623 Alpha virt. eigenvalues -- 2.64349 2.69677 2.76370 2.80515 3.04719 Alpha virt. eigenvalues -- 3.12373 3.18193 3.25833 3.29211 3.32906 Alpha virt. eigenvalues -- 3.37769 3.42008 3.44312 3.54905 3.67953 Alpha virt. eigenvalues -- 3.80612 4.18083 4.22425 4.32050 5.04118 Alpha virt. eigenvalues -- 5.18532 5.93941 6.77814 6.80332 7.01172 Alpha virt. eigenvalues -- 7.16739 7.19214 7.94570 17.28970 17.39315 Alpha virt. eigenvalues -- 17.57534 23.88122 23.96465 49.96037 189.09689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280537 0.197262 -0.061717 0.010771 -0.098723 0.428931 2 C 0.197262 4.840733 0.203812 -0.023163 0.448584 -0.056396 3 S -0.061717 0.203812 15.784315 0.291848 -0.111130 0.002991 4 H 0.010771 -0.023163 0.291848 0.596932 -0.001846 -0.000257 5 O -0.098723 0.448584 -0.111130 -0.001846 8.122575 0.005795 6 H 0.428931 -0.056396 0.002991 -0.000257 0.005795 0.515470 7 H 0.396627 -0.024857 -0.006443 -0.000105 -0.000376 -0.021510 8 H 0.384396 -0.031329 0.008440 0.000392 0.004040 -0.024796 7 8 1 C 0.396627 0.384396 2 C -0.024857 -0.031329 3 S -0.006443 0.008440 4 H -0.000105 0.000392 5 O -0.000376 0.004040 6 H -0.021510 -0.024796 7 H 0.525568 -0.026835 8 H -0.026835 0.545058 Mulliken charges: 1 1 C -0.538083 2 C 0.445353 3 S -0.112117 4 H 0.125428 5 O -0.368917 6 H 0.149771 7 H 0.157931 8 H 0.140634 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089747 2 C 0.445353 3 S 0.013311 5 O -0.368917 APT charges: 1 1 C -0.097361 2 C 1.061253 3 S -0.329444 4 H 0.057166 5 O -0.772687 6 H 0.024022 7 H 0.031849 8 H 0.025203 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016288 2 C 1.061253 3 S -0.272278 5 O -0.772687 Electronic spatial extent (au): = 380.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0251 Y= -1.8508 Z= 0.0818 Tot= 1.8527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6591 YY= -33.7179 ZZ= -32.2746 XY= -5.1030 XZ= -0.0879 YZ= 0.0907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2248 YY= -1.8340 ZZ= -0.3908 XY= -5.1030 XZ= -0.0879 YZ= 0.0907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2297 YYY= -2.1794 ZZZ= 0.8124 XYY= -3.3607 XXY= 2.3151 XXZ= -0.0654 XZZ= 3.6070 YZZ= 1.3402 YYZ= -0.2606 XYZ= -0.5769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.7156 YYYY= -168.1097 ZZZZ= -45.6172 XXXY= -8.6359 XXXZ= -2.7856 YYYX= -5.4574 YYYZ= 1.4537 ZZZX= 1.1782 ZZZY= -0.9105 XXYY= -79.4761 XXZZ= -60.6513 YYZZ= -33.6500 XXYZ= -0.3401 YYXZ= 0.3471 ZZXY= -1.2410 N-N= 1.530104401289D+02 E-N=-1.613197176035D+03 KE= 5.509522198849D+02 Exact polarizability: 62.113 2.428 48.831 0.031 -0.159 36.690 Approx polarizability: 91.937 11.456 79.115 -0.048 -0.136 54.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134944 0.000021374 -0.000005577 2 6 0.000000035 -0.000076981 0.000005846 3 16 -0.000144978 0.000120212 0.000012481 4 1 0.000011313 0.000008330 -0.000013226 5 8 -0.000046424 -0.000089189 0.000003202 6 1 0.000005784 0.000015469 0.000000315 7 1 0.000016376 0.000002650 -0.000001292 8 1 0.000022950 -0.000001866 -0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144978 RMS 0.000054719 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9823008284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000182 0.000084 -0.000051 Rot= 1.000000 0.000008 0.000011 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432752 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36396135D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.70D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.64D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.82D-08 2.18D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.39D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.60D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87021 -19.13742 -10.30201 -10.19627 -7.95743 Alpha occ. eigenvalues -- -5.92085 -5.91698 -5.91238 -1.07701 -0.79720 Alpha occ. eigenvalues -- -0.74315 -0.55904 -0.48682 -0.46867 -0.46579 Alpha occ. eigenvalues -- -0.41079 -0.39470 -0.39098 -0.28061 -0.27705 Alpha virt. eigenvalues -- -0.03902 -0.01368 -0.00208 0.01807 0.04209 Alpha virt. eigenvalues -- 0.04303 0.04562 0.06790 0.07084 0.08200 Alpha virt. eigenvalues -- 0.09566 0.09775 0.11589 0.12375 0.14379 Alpha virt. eigenvalues -- 0.15072 0.18282 0.21741 0.22965 0.24947 Alpha virt. eigenvalues -- 0.26789 0.27709 0.28731 0.31590 0.31692 Alpha virt. eigenvalues -- 0.34048 0.36128 0.37329 0.38453 0.39893 Alpha virt. eigenvalues -- 0.42196 0.43401 0.45052 0.51502 0.54974 Alpha virt. eigenvalues -- 0.55624 0.58811 0.59385 0.63171 0.65533 Alpha virt. eigenvalues -- 0.68833 0.72009 0.74729 0.76700 0.78033 Alpha virt. eigenvalues -- 0.84422 0.88110 0.95396 1.01326 1.03224 Alpha virt. eigenvalues -- 1.04123 1.10866 1.13683 1.16787 1.17714 Alpha virt. eigenvalues -- 1.24322 1.34351 1.38624 1.43479 1.45810 Alpha virt. eigenvalues -- 1.57169 1.59748 1.60861 1.67107 1.69063 Alpha virt. eigenvalues -- 1.74537 1.79519 1.81152 1.85457 1.91916 Alpha virt. eigenvalues -- 1.99054 2.02352 2.15735 2.16354 2.18699 Alpha virt. eigenvalues -- 2.21285 2.24077 2.26965 2.29431 2.32051 Alpha virt. eigenvalues -- 2.37837 2.40369 2.49730 2.57720 2.61619 Alpha virt. eigenvalues -- 2.64351 2.69691 2.76340 2.80502 3.04732 Alpha virt. eigenvalues -- 3.12359 3.18173 3.25823 3.29215 3.32985 Alpha virt. eigenvalues -- 3.37757 3.42015 3.44270 3.54889 3.67985 Alpha virt. eigenvalues -- 3.80581 4.18067 4.22445 4.32037 5.04115 Alpha virt. eigenvalues -- 5.18550 5.93926 6.77819 6.80351 7.01147 Alpha virt. eigenvalues -- 7.16732 7.19219 7.94554 17.28972 17.39316 Alpha virt. eigenvalues -- 17.57532 23.88101 23.96455 49.96033 189.09672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282578 0.196182 -0.061819 0.010614 -0.098971 0.429261 2 C 0.196182 4.840690 0.203615 -0.022978 0.449044 -0.056633 3 S -0.061819 0.203615 15.785268 0.291883 -0.111646 0.002941 4 H 0.010614 -0.022978 0.291883 0.596839 -0.001987 -0.000255 5 O -0.098971 0.449044 -0.111646 -0.001987 8.123072 0.005746 6 H 0.429261 -0.056633 0.002941 -0.000255 0.005746 0.515307 7 H 0.396332 -0.024636 -0.006338 -0.000104 -0.000394 -0.021499 8 H 0.384139 -0.031119 0.008550 0.000384 0.004080 -0.024798 7 8 1 C 0.396332 0.384139 2 C -0.024636 -0.031119 3 S -0.006338 0.008550 4 H -0.000104 0.000384 5 O -0.000394 0.004080 6 H -0.021499 -0.024798 7 H 0.525691 -0.026833 8 H -0.026833 0.545038 Mulliken charges: 1 1 C -0.538316 2 C 0.445836 3 S -0.112453 4 H 0.125605 5 O -0.368944 6 H 0.149930 7 H 0.157782 8 H 0.140560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090043 2 C 0.445836 3 S 0.013152 5 O -0.368944 APT charges: 1 1 C -0.096917 2 C 1.060829 3 S -0.329644 4 H 0.057342 5 O -0.772604 6 H 0.024043 7 H 0.031829 8 H 0.025123 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015923 2 C 1.060829 3 S -0.272302 5 O -0.772604 Electronic spatial extent (au): = 381.1201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0318 Y= -1.8483 Z= 0.0792 Tot= 1.8503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6593 YY= -33.7057 ZZ= -32.2775 XY= -5.1044 XZ= -0.0804 YZ= 0.0829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2216 YY= -1.8249 ZZ= -0.3966 XY= -5.1044 XZ= -0.0804 YZ= 0.0829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1991 YYY= -2.1718 ZZZ= 0.8157 XYY= -3.3673 XXY= 2.3212 XXZ= -0.0775 XZZ= 3.6078 YZZ= 1.3356 YYZ= -0.2611 XYZ= -0.5666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.3297 YYYY= -167.8081 ZZZZ= -45.6241 XXXY= -8.4824 XXXZ= -2.7493 YYYX= -5.3262 YYYZ= 1.4508 ZZZX= 1.1783 ZZZY= -0.9117 XXYY= -79.5133 XXZZ= -60.7526 YYZZ= -33.6108 XXYZ= -0.3683 YYXZ= 0.3443 ZZXY= -1.1970 N-N= 1.529823008284D+02 E-N=-1.613141487815D+03 KE= 5.509515299445D+02 Exact polarizability: 62.136 2.413 48.815 0.037 -0.160 36.695 Approx polarizability: 91.942 11.423 79.088 -0.037 -0.149 54.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132662 -0.000021735 0.000004901 2 6 -0.000000099 0.000076541 -0.000005855 3 16 0.000143026 -0.000116496 -0.000011947 4 1 -0.000010262 -0.000011532 0.000013447 5 8 0.000046649 0.000089072 -0.000003243 6 1 -0.000007962 -0.000016587 0.000000072 7 1 -0.000016252 -0.000002309 0.000000529 8 1 -0.000022437 0.000003045 0.000002096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143026 RMS 0.000053938 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9921419341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000034 0.000006 0.000264 Rot= 1.000000 -0.000054 -0.000051 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432523 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36555371D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.74D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.06D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.02D-05 5.35D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.75D-08 2.19D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.29D-11 7.86D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.46D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87021 -19.13747 -10.30201 -10.19627 -7.95744 Alpha occ. eigenvalues -- -5.92085 -5.91698 -5.91238 -1.07701 -0.79733 Alpha occ. eigenvalues -- -0.74310 -0.55906 -0.48687 -0.46869 -0.46580 Alpha occ. eigenvalues -- -0.41081 -0.39462 -0.39101 -0.28065 -0.27707 Alpha virt. eigenvalues -- -0.03902 -0.01367 -0.00207 0.01806 0.04210 Alpha virt. eigenvalues -- 0.04303 0.04559 0.06790 0.07084 0.08197 Alpha virt. eigenvalues -- 0.09577 0.09765 0.11590 0.12376 0.14380 Alpha virt. eigenvalues -- 0.15048 0.18283 0.21742 0.22961 0.24947 Alpha virt. eigenvalues -- 0.26804 0.27705 0.28733 0.31588 0.31690 Alpha virt. eigenvalues -- 0.34053 0.36113 0.37348 0.38438 0.39889 Alpha virt. eigenvalues -- 0.42202 0.43417 0.45044 0.51513 0.54953 Alpha virt. eigenvalues -- 0.55613 0.58826 0.59388 0.63161 0.65523 Alpha virt. eigenvalues -- 0.68810 0.72065 0.74724 0.76687 0.78023 Alpha virt. eigenvalues -- 0.84430 0.88120 0.95375 1.01348 1.03213 Alpha virt. eigenvalues -- 1.04118 1.10861 1.13674 1.16787 1.17704 Alpha virt. eigenvalues -- 1.24319 1.34384 1.38635 1.43477 1.45807 Alpha virt. eigenvalues -- 1.57162 1.59749 1.60878 1.67118 1.69056 Alpha virt. eigenvalues -- 1.74530 1.79499 1.81146 1.85466 1.91875 Alpha virt. eigenvalues -- 1.99042 2.02407 2.15705 2.16410 2.18691 Alpha virt. eigenvalues -- 2.21304 2.24069 2.26951 2.29447 2.32045 Alpha virt. eigenvalues -- 2.37869 2.40392 2.49745 2.57744 2.61612 Alpha virt. eigenvalues -- 2.64349 2.69680 2.76352 2.80508 3.04743 Alpha virt. eigenvalues -- 3.12358 3.18191 3.25824 3.29209 3.32943 Alpha virt. eigenvalues -- 3.37769 3.42023 3.44272 3.54896 3.67972 Alpha virt. eigenvalues -- 3.80596 4.18072 4.22434 4.32053 5.04116 Alpha virt. eigenvalues -- 5.18541 5.93936 6.77817 6.80342 7.01157 Alpha virt. eigenvalues -- 7.16733 7.19214 7.94548 17.28974 17.39308 Alpha virt. eigenvalues -- 17.57528 23.88113 23.96455 49.96034 189.09664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281257 0.196704 -0.062026 0.010655 -0.098771 0.429012 2 C 0.196704 4.841001 0.203815 -0.023035 0.448734 -0.056427 3 S -0.062026 0.203815 15.784995 0.291909 -0.111380 0.002969 4 H 0.010655 -0.023035 0.291909 0.596890 -0.001942 -0.000255 5 O -0.098771 0.448734 -0.111380 -0.001942 8.122832 0.005753 6 H 0.429012 -0.056427 0.002969 -0.000255 0.005753 0.515464 7 H 0.396784 -0.025021 -0.006382 -0.000106 -0.000384 -0.021528 8 H 0.384046 -0.031021 0.008496 0.000388 0.004062 -0.024811 7 8 1 C 0.396784 0.384046 2 C -0.025021 -0.031021 3 S -0.006382 0.008496 4 H -0.000106 0.000388 5 O -0.000384 0.004062 6 H -0.021528 -0.024811 7 H 0.525578 -0.026826 8 H -0.026826 0.545166 Mulliken charges: 1 1 C -0.537660 2 C 0.445251 3 S -0.112394 4 H 0.125498 5 O -0.368903 6 H 0.149823 7 H 0.157885 8 H 0.140500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089451 2 C 0.445251 3 S 0.013103 5 O -0.368903 APT charges: 1 1 C -0.097034 2 C 1.060988 3 S -0.329570 4 H 0.057249 5 O -0.772620 6 H 0.023967 7 H 0.031856 8 H 0.025165 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016047 2 C 1.060988 3 S -0.272321 5 O -0.772620 Electronic spatial extent (au): = 381.0349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0296 Y= -1.8495 Z= 0.0868 Tot= 1.8517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6608 YY= -33.7123 ZZ= -32.2738 XY= -5.1027 XZ= -0.1013 YZ= 0.1077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2215 YY= -1.8300 ZZ= -0.3915 XY= -5.1027 XZ= -0.1013 YZ= 0.1077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2077 YYY= -2.1746 ZZZ= 0.8043 XYY= -3.3608 XXY= 2.3160 XXZ= -0.0355 XZZ= 3.6034 YZZ= 1.3386 YYZ= -0.2638 XYZ= -0.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0962 YYYY= -167.9264 ZZZZ= -45.6208 XXXY= -8.5415 XXXZ= -2.8335 YYYX= -5.3820 YYYZ= 1.4812 ZZZX= 1.1847 ZZZY= -0.9040 XXYY= -79.5051 XXZZ= -60.7114 YYZZ= -33.6254 XXYZ= -0.3056 YYXZ= 0.3371 ZZXY= -1.2167 N-N= 1.529921419341D+02 E-N=-1.613160786503D+03 KE= 5.509517210216D+02 Exact polarizability: 62.130 2.419 48.824 0.028 -0.152 36.690 Approx polarizability: 91.947 11.436 79.102 -0.063 -0.105 54.246 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037069 -0.000010634 -0.000038104 2 6 -0.000004760 0.000019669 0.000037838 3 16 0.000043040 -0.000014405 0.000082573 4 1 0.000001066 -0.000014132 -0.000092119 5 8 0.000007450 0.000023519 0.000028868 6 1 -0.000004782 -0.000001676 -0.000007846 7 1 0.000003501 -0.000005531 -0.000006014 8 1 -0.000008446 0.000003191 -0.000005196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092119 RMS 0.000031664 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0002920758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000034 -0.000006 -0.000264 Rot= 1.000000 0.000054 0.000051 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432515 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36153218D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.63D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.15D-03 1.09D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.06D-05 5.85D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.90D-08 2.11D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.52D-11 7.27D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.75D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87022 -19.13747 -10.30200 -10.19623 -7.95745 Alpha occ. eigenvalues -- -5.92087 -5.91699 -5.91239 -1.07698 -0.79740 Alpha occ. eigenvalues -- -0.74308 -0.55908 -0.48687 -0.46867 -0.46580 Alpha occ. eigenvalues -- -0.41079 -0.39470 -0.39094 -0.28065 -0.27709 Alpha virt. eigenvalues -- -0.03904 -0.01364 -0.00204 0.01805 0.04206 Alpha virt. eigenvalues -- 0.04303 0.04560 0.06792 0.07084 0.08195 Alpha virt. eigenvalues -- 0.09563 0.09781 0.11593 0.12377 0.14375 Alpha virt. eigenvalues -- 0.15085 0.18289 0.21744 0.22964 0.24950 Alpha virt. eigenvalues -- 0.26793 0.27700 0.28735 0.31590 0.31693 Alpha virt. eigenvalues -- 0.34030 0.36125 0.37307 0.38460 0.39893 Alpha virt. eigenvalues -- 0.42207 0.43404 0.45044 0.51521 0.54967 Alpha virt. eigenvalues -- 0.55642 0.58809 0.59393 0.63160 0.65524 Alpha virt. eigenvalues -- 0.68838 0.72006 0.74739 0.76704 0.78040 Alpha virt. eigenvalues -- 0.84436 0.88125 0.95396 1.01323 1.03249 Alpha virt. eigenvalues -- 1.04124 1.10863 1.13657 1.16784 1.17695 Alpha virt. eigenvalues -- 1.24320 1.34385 1.38637 1.43483 1.45805 Alpha virt. eigenvalues -- 1.57197 1.59752 1.60849 1.67102 1.69059 Alpha virt. eigenvalues -- 1.74491 1.79522 1.81148 1.85491 1.91934 Alpha virt. eigenvalues -- 1.99113 2.02380 2.15702 2.16349 2.18712 Alpha virt. eigenvalues -- 2.21301 2.24065 2.26962 2.29454 2.32062 Alpha virt. eigenvalues -- 2.37825 2.40429 2.49759 2.57760 2.61629 Alpha virt. eigenvalues -- 2.64351 2.69683 2.76357 2.80510 3.04708 Alpha virt. eigenvalues -- 3.12375 3.18175 3.25831 3.29217 3.32947 Alpha virt. eigenvalues -- 3.37757 3.42000 3.44309 3.54898 3.67965 Alpha virt. eigenvalues -- 3.80595 4.18078 4.22436 4.32034 5.04117 Alpha virt. eigenvalues -- 5.18541 5.93931 6.77816 6.80341 7.01162 Alpha virt. eigenvalues -- 7.16738 7.19218 7.94572 17.28969 17.39321 Alpha virt. eigenvalues -- 17.57536 23.88110 23.96465 49.96036 189.09692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281892 0.196710 -0.061540 0.010730 -0.098918 0.429176 2 C 0.196710 4.840461 0.203643 -0.023104 0.448885 -0.056597 3 S -0.061540 0.203643 15.784589 0.291824 -0.111396 0.002963 4 H 0.010730 -0.023104 0.291824 0.596870 -0.001892 -0.000256 5 O -0.098918 0.448885 -0.111396 -0.001892 8.122815 0.005788 6 H 0.429176 -0.056597 0.002963 -0.000256 0.005788 0.515314 7 H 0.396169 -0.024468 -0.006398 -0.000103 -0.000386 -0.021481 8 H 0.384493 -0.031429 0.008495 0.000387 0.004057 -0.024783 7 8 1 C 0.396169 0.384493 2 C -0.024468 -0.031429 3 S -0.006398 0.008495 4 H -0.000103 0.000387 5 O -0.000386 0.004057 6 H -0.021481 -0.024783 7 H 0.525683 -0.026842 8 H -0.026842 0.544928 Mulliken charges: 1 1 C -0.538712 2 C 0.445900 3 S -0.112180 4 H 0.125545 5 O -0.368952 6 H 0.149877 7 H 0.157828 8 H 0.140695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090312 2 C 0.445900 3 S 0.013365 5 O -0.368952 APT charges: 1 1 C -0.097252 2 C 1.061085 3 S -0.329482 4 H 0.057232 5 O -0.772666 6 H 0.024097 7 H 0.031824 8 H 0.025162 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016170 2 C 1.061085 3 S -0.272250 5 O -0.772666 Electronic spatial extent (au): = 380.9804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0274 Y= -1.8496 Z= 0.0742 Tot= 1.8513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6577 YY= -33.7115 ZZ= -32.2780 XY= -5.1047 XZ= -0.0670 YZ= 0.0659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2247 YY= -1.8291 ZZ= -0.3956 XY= -5.1047 XZ= -0.0670 YZ= 0.0659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2207 YYY= -2.1765 ZZZ= 0.8237 XYY= -3.3670 XXY= 2.3201 XXZ= -0.1075 XZZ= 3.6111 YZZ= 1.3372 YYZ= -0.2579 XYZ= -0.5404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9506 YYYY= -167.9922 ZZZZ= -45.6209 XXXY= -8.5760 XXXZ= -2.7012 YYYX= -5.4014 YYYZ= 1.4233 ZZZX= 1.1717 ZZZY= -0.9182 XXYY= -79.4847 XXZZ= -60.6919 YYZZ= -33.6353 XXYZ= -0.4027 YYXZ= 0.3543 ZZXY= -1.2214 N-N= 1.530002920758D+02 E-N=-1.613177221403D+03 KE= 5.509519645898D+02 Exact polarizability: 62.120 2.422 48.822 0.039 -0.167 36.697 Approx polarizability: 91.932 11.442 79.102 -0.022 -0.180 54.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037956 0.000010383 0.000038567 2 6 0.000005712 -0.000018947 -0.000038014 3 16 -0.000056725 0.000046061 -0.000080709 4 1 0.000010474 -0.000017563 0.000091093 5 8 -0.000007157 -0.000023914 -0.000028972 6 1 0.000004796 0.000001449 0.000007640 7 1 -0.000003417 0.000005624 0.000005148 8 1 0.000008361 -0.000003094 0.000005248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091093 RMS 0.000033643 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9493219721 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000029 0.000034 -0.000004 Rot= 1.000000 0.000003 0.000004 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432146 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36342331D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.45D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.17D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.14D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.67D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.84D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.42D-11 7.52D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.63D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87024 -19.13762 -10.30210 -10.19623 -7.95745 Alpha occ. eigenvalues -- -5.92086 -5.91700 -5.91239 -1.07710 -0.79721 Alpha occ. eigenvalues -- -0.74303 -0.55906 -0.48692 -0.46870 -0.46582 Alpha occ. eigenvalues -- -0.41076 -0.39465 -0.39098 -0.28064 -0.27716 Alpha virt. eigenvalues -- -0.03906 -0.01366 -0.00219 0.01804 0.04207 Alpha virt. eigenvalues -- 0.04303 0.04560 0.06792 0.07084 0.08191 Alpha virt. eigenvalues -- 0.09562 0.09766 0.11584 0.12375 0.14376 Alpha virt. eigenvalues -- 0.15065 0.18286 0.21733 0.22962 0.24963 Alpha virt. eigenvalues -- 0.26801 0.27702 0.28732 0.31595 0.31676 Alpha virt. eigenvalues -- 0.34038 0.36120 0.37314 0.38445 0.39885 Alpha virt. eigenvalues -- 0.42199 0.43405 0.45060 0.51522 0.54940 Alpha virt. eigenvalues -- 0.55626 0.58815 0.59388 0.63153 0.65536 Alpha virt. eigenvalues -- 0.68801 0.72011 0.74709 0.76670 0.78040 Alpha virt. eigenvalues -- 0.84418 0.88108 0.95374 1.01342 1.03229 Alpha virt. eigenvalues -- 1.04111 1.10856 1.13662 1.16770 1.17672 Alpha virt. eigenvalues -- 1.24324 1.34400 1.38642 1.43481 1.45807 Alpha virt. eigenvalues -- 1.57161 1.59739 1.60844 1.67078 1.69054 Alpha virt. eigenvalues -- 1.74517 1.79486 1.81129 1.85461 1.91915 Alpha virt. eigenvalues -- 1.99077 2.02373 2.15697 2.16376 2.18674 Alpha virt. eigenvalues -- 2.21293 2.24070 2.26923 2.29437 2.32047 Alpha virt. eigenvalues -- 2.37841 2.40416 2.49696 2.57771 2.61615 Alpha virt. eigenvalues -- 2.64362 2.69642 2.76364 2.80508 3.04717 Alpha virt. eigenvalues -- 3.12365 3.18119 3.25846 3.29203 3.32905 Alpha virt. eigenvalues -- 3.37769 3.42010 3.44277 3.54878 3.68024 Alpha virt. eigenvalues -- 3.80563 4.18075 4.22439 4.32075 5.04105 Alpha virt. eigenvalues -- 5.18551 5.93930 6.77795 6.80340 7.01140 Alpha virt. eigenvalues -- 7.16690 7.19201 7.94532 17.28968 17.39291 Alpha virt. eigenvalues -- 17.57492 23.88110 23.96444 49.96006 189.09637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281373 0.197496 -0.061572 0.010660 -0.099520 0.429151 2 C 0.197496 4.841026 0.203103 -0.023061 0.448738 -0.056526 3 S -0.061572 0.203103 15.784864 0.291796 -0.110867 0.002955 4 H 0.010660 -0.023061 0.291796 0.596963 -0.001820 -0.000255 5 O -0.099520 0.448738 -0.110867 -0.001820 8.122308 0.005736 6 H 0.429151 -0.056526 0.002955 -0.000255 0.005736 0.515373 7 H 0.396468 -0.024790 -0.006366 -0.000104 -0.000385 -0.021502 8 H 0.384246 -0.031265 0.008530 0.000386 0.004096 -0.024799 7 8 1 C 0.396468 0.384246 2 C -0.024790 -0.031265 3 S -0.006366 0.008530 4 H -0.000104 0.000386 5 O -0.000385 0.004096 6 H -0.021502 -0.024799 7 H 0.525644 -0.026826 8 H -0.026826 0.545044 Mulliken charges: 1 1 C -0.538303 2 C 0.445279 3 S -0.112442 4 H 0.125435 5 O -0.368286 6 H 0.149867 7 H 0.157861 8 H 0.140588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089987 2 C 0.445279 3 S 0.012994 5 O -0.368286 APT charges: 1 1 C -0.097104 2 C 1.061791 3 S -0.330048 4 H 0.057157 5 O -0.772820 6 H 0.024027 7 H 0.031846 8 H 0.025152 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016079 2 C 1.061791 3 S -0.272891 5 O -0.772820 Electronic spatial extent (au): = 381.2489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0289 Y= -1.8468 Z= 0.0804 Tot= 1.8488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6596 YY= -33.7126 ZZ= -32.2793 XY= -5.1033 XZ= -0.0838 YZ= 0.0861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2243 YY= -1.8288 ZZ= -0.3955 XY= -5.1033 XZ= -0.0838 YZ= 0.0861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2157 YYY= -2.1741 ZZZ= 0.8144 XYY= -3.3615 XXY= 2.3192 XXZ= -0.0711 XZZ= 3.6160 YZZ= 1.3393 YYZ= -0.2615 XYZ= -0.5709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.3396 YYYY= -167.9237 ZZZZ= -45.6310 XXXY= -8.6575 XXXZ= -2.7658 YYYX= -5.4823 YYYZ= 1.4519 ZZZX= 1.1788 ZZZY= -0.9107 XXYY= -79.5459 XXZZ= -60.7672 YYZZ= -33.6266 XXYZ= -0.3562 YYXZ= 0.3448 ZZXY= -1.2496 N-N= 1.529493219721D+02 E-N=-1.613073311871D+03 KE= 5.509502129077D+02 Exact polarizability: 62.180 2.441 48.822 0.034 -0.160 36.704 Approx polarizability: 92.061 11.498 79.104 -0.043 -0.144 54.250 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027746 -0.000106780 0.000003251 2 6 -0.000034323 -0.000085734 0.000005811 3 16 0.000415613 0.000219564 -0.000007144 4 1 0.000028302 0.000011693 0.000003777 5 8 -0.000370246 -0.000006152 -0.000003664 6 1 -0.000001324 -0.000015001 -0.000001804 7 1 -0.000002607 -0.000010670 -0.000000560 8 1 -0.000007668 -0.000006920 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415613 RMS 0.000125877 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0435308266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000029 -0.000034 0.000004 Rot= 1.000000 -0.000003 -0.000004 0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122432142 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36365263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.42D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.42D+01 8.70D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.14D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.62D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.82D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.39D-11 7.55D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.60D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87019 -19.13731 -10.30191 -10.19627 -7.95744 Alpha occ. eigenvalues -- -5.92085 -5.91697 -5.91238 -1.07690 -0.79752 Alpha occ. eigenvalues -- -0.74315 -0.55909 -0.48683 -0.46867 -0.46578 Alpha occ. eigenvalues -- -0.41083 -0.39467 -0.39099 -0.28066 -0.27700 Alpha virt. eigenvalues -- -0.03899 -0.01365 -0.00192 0.01807 0.04209 Alpha virt. eigenvalues -- 0.04303 0.04559 0.06790 0.07084 0.08200 Alpha virt. eigenvalues -- 0.09578 0.09780 0.11599 0.12378 0.14379 Alpha virt. eigenvalues -- 0.15069 0.18286 0.21753 0.22963 0.24935 Alpha virt. eigenvalues -- 0.26796 0.27703 0.28736 0.31583 0.31708 Alpha virt. eigenvalues -- 0.34044 0.36121 0.37337 0.38454 0.39897 Alpha virt. eigenvalues -- 0.42211 0.43415 0.45028 0.51513 0.54981 Alpha virt. eigenvalues -- 0.55628 0.58820 0.59393 0.63169 0.65510 Alpha virt. eigenvalues -- 0.68846 0.72060 0.74754 0.76721 0.78023 Alpha virt. eigenvalues -- 0.84448 0.88137 0.95397 1.01330 1.03233 Alpha virt. eigenvalues -- 1.04131 1.10868 1.13670 1.16801 1.17728 Alpha virt. eigenvalues -- 1.24316 1.34368 1.38630 1.43479 1.45808 Alpha virt. eigenvalues -- 1.57199 1.59763 1.60884 1.67140 1.69061 Alpha virt. eigenvalues -- 1.74504 1.79533 1.81167 1.85497 1.91893 Alpha virt. eigenvalues -- 1.99078 2.02413 2.15710 2.16382 2.18730 Alpha virt. eigenvalues -- 2.21311 2.24063 2.26994 2.29465 2.32060 Alpha virt. eigenvalues -- 2.37854 2.40405 2.49808 2.57733 2.61627 Alpha virt. eigenvalues -- 2.64338 2.69726 2.76346 2.80510 3.04734 Alpha virt. eigenvalues -- 3.12367 3.18248 3.25809 3.29223 3.32986 Alpha virt. eigenvalues -- 3.37757 3.42013 3.44304 3.54916 3.67913 Alpha virt. eigenvalues -- 3.80629 4.18075 4.22432 4.32013 5.04128 Alpha virt. eigenvalues -- 5.18530 5.93936 6.77838 6.80343 7.01179 Alpha virt. eigenvalues -- 7.16780 7.19232 7.94592 17.28975 17.39340 Alpha virt. eigenvalues -- 17.57573 23.88113 23.96477 49.96064 189.09724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281729 0.195953 -0.061955 0.010724 -0.098174 0.429042 2 C 0.195953 4.840393 0.204321 -0.023079 0.448887 -0.056503 3 S -0.061955 0.204321 15.784711 0.291936 -0.111911 0.002977 4 H 0.010724 -0.023079 0.291936 0.596809 -0.002014 -0.000257 5 O -0.098174 0.448887 -0.111911 -0.002014 8.123346 0.005805 6 H 0.429042 -0.056503 0.002977 -0.000257 0.005805 0.515403 7 H 0.396491 -0.024703 -0.006415 -0.000105 -0.000385 -0.021507 8 H 0.384289 -0.031183 0.008461 0.000389 0.004023 -0.024795 7 8 1 C 0.396491 0.384289 2 C -0.024703 -0.031183 3 S -0.006415 0.008461 4 H -0.000105 0.000389 5 O -0.000385 0.004023 6 H -0.021507 -0.024795 7 H 0.525615 -0.026843 8 H -0.026843 0.545051 Mulliken charges: 1 1 C -0.538100 2 C 0.445912 3 S -0.112124 4 H 0.125597 5 O -0.369577 6 H 0.149834 7 H 0.157852 8 H 0.140607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089808 2 C 0.445912 3 S 0.013472 5 O -0.369577 APT charges: 1 1 C -0.097175 2 C 1.060291 3 S -0.329041 4 H 0.057354 5 O -0.772473 6 H 0.024038 7 H 0.031833 8 H 0.025174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016130 2 C 1.060291 3 S -0.271687 5 O -0.772473 Electronic spatial extent (au): = 380.7659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0280 Y= -1.8522 Z= 0.0807 Tot= 1.8542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6587 YY= -33.7110 ZZ= -32.2727 XY= -5.1041 XZ= -0.0845 YZ= 0.0875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2221 YY= -1.8302 ZZ= -0.3919 XY= -5.1041 XZ= -0.0845 YZ= 0.0875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2132 YYY= -2.1771 ZZZ= 0.8137 XYY= -3.3666 XXY= 2.3171 XXZ= -0.0718 XZZ= 3.5988 YZZ= 1.3365 YYZ= -0.2602 XYZ= -0.5726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.7052 YYYY= -167.9942 ZZZZ= -45.6103 XXXY= -8.4611 XXXZ= -2.7690 YYYX= -5.3015 YYYZ= 1.4527 ZZZX= 1.1777 ZZZY= -0.9115 XXYY= -79.4435 XXZZ= -60.6366 YYZZ= -33.6342 XXYZ= -0.3521 YYXZ= 0.3466 ZZXY= -1.1884 N-N= 1.530435308266D+02 E-N=-1.613265593844D+03 KE= 5.509535594575D+02 Exact polarizability: 62.070 2.401 48.823 0.034 -0.159 36.681 Approx polarizability: 91.819 11.381 79.098 -0.042 -0.141 54.224 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028424 0.000106481 -0.000002830 2 6 0.000036811 0.000088251 -0.000005925 3 16 -0.000419274 -0.000219948 0.000007569 4 1 -0.000028239 -0.000012511 -0.000003433 5 8 0.000370884 0.000005605 0.000003669 6 1 0.000001199 0.000014593 0.000001484 7 1 0.000002764 0.000010757 0.000000036 8 1 0.000007431 0.000006772 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419274 RMS 0.000126584 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0043332262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000002 0.000021 0.000075 Rot= 1.000000 0.000086 0.000055 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122431549 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36200880D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.65D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.81D-08 2.20D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.38D-11 7.66D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.57D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87022 -19.13743 -10.30199 -10.19624 -7.95745 Alpha occ. eigenvalues -- -5.92087 -5.91699 -5.91239 -1.07698 -0.79739 Alpha occ. eigenvalues -- -0.74311 -0.55907 -0.48687 -0.46867 -0.46582 Alpha occ. eigenvalues -- -0.41082 -0.39467 -0.39093 -0.28065 -0.27708 Alpha virt. eigenvalues -- -0.03904 -0.01365 -0.00201 0.01805 0.04207 Alpha virt. eigenvalues -- 0.04301 0.04563 0.06791 0.07086 0.08194 Alpha virt. eigenvalues -- 0.09575 0.09773 0.11595 0.12378 0.14382 Alpha virt. eigenvalues -- 0.15071 0.18277 0.21740 0.22972 0.24939 Alpha virt. eigenvalues -- 0.26808 0.27702 0.28730 0.31586 0.31691 Alpha virt. eigenvalues -- 0.34025 0.36128 0.37313 0.38440 0.39892 Alpha virt. eigenvalues -- 0.42207 0.43438 0.45048 0.51508 0.54970 Alpha virt. eigenvalues -- 0.55597 0.58831 0.59409 0.63162 0.65518 Alpha virt. eigenvalues -- 0.68885 0.71996 0.74724 0.76686 0.78045 Alpha virt. eigenvalues -- 0.84476 0.88132 0.95285 1.01367 1.03186 Alpha virt. eigenvalues -- 1.04122 1.10873 1.13677 1.16809 1.17684 Alpha virt. eigenvalues -- 1.24319 1.34382 1.38606 1.43483 1.45805 Alpha virt. eigenvalues -- 1.57183 1.59757 1.60885 1.67142 1.69077 Alpha virt. eigenvalues -- 1.74471 1.79468 1.81155 1.85437 1.91953 Alpha virt. eigenvalues -- 1.99085 2.02425 2.15700 2.16397 2.18697 Alpha virt. eigenvalues -- 2.21357 2.24074 2.26965 2.29385 2.32060 Alpha virt. eigenvalues -- 2.37881 2.40386 2.49769 2.57779 2.61619 Alpha virt. eigenvalues -- 2.64343 2.69691 2.76363 2.80506 3.04762 Alpha virt. eigenvalues -- 3.12401 3.18224 3.25803 3.29237 3.32934 Alpha virt. eigenvalues -- 3.37820 3.42030 3.44173 3.54907 3.67956 Alpha virt. eigenvalues -- 3.80623 4.18069 4.22420 4.32104 5.04112 Alpha virt. eigenvalues -- 5.18528 5.93943 6.77820 6.80345 7.01163 Alpha virt. eigenvalues -- 7.16743 7.19220 7.94574 17.28971 17.39312 Alpha virt. eigenvalues -- 17.57538 23.88119 23.96458 49.96041 189.09692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281465 0.196844 -0.061715 0.010681 -0.098868 0.428789 2 C 0.196844 4.840878 0.203551 -0.023090 0.448876 -0.056264 3 S -0.061715 0.203551 15.784811 0.291886 -0.111361 0.003010 4 H 0.010681 -0.023090 0.291886 0.596871 -0.001910 -0.000256 5 O -0.098868 0.448876 -0.111361 -0.001910 8.122819 0.005746 6 H 0.428789 -0.056264 0.003010 -0.000256 0.005746 0.515445 7 H 0.396739 -0.025058 -0.006457 -0.000104 -0.000420 -0.021484 8 H 0.384327 -0.031147 0.008459 0.000385 0.004072 -0.024785 7 8 1 C 0.396739 0.384327 2 C -0.025058 -0.031147 3 S -0.006457 0.008459 4 H -0.000104 0.000385 5 O -0.000420 0.004072 6 H -0.021484 -0.024785 7 H 0.525539 -0.026860 8 H -0.026860 0.545000 Mulliken charges: 1 1 C -0.538262 2 C 0.445409 3 S -0.112184 4 H 0.125537 5 O -0.368953 6 H 0.149799 7 H 0.158105 8 H 0.140549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089809 2 C 0.445409 3 S 0.013353 5 O -0.368953 APT charges: 1 1 C -0.097109 2 C 1.061049 3 S -0.329483 4 H 0.057272 5 O -0.772691 6 H 0.024089 7 H 0.031708 8 H 0.025165 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016147 2 C 1.061049 3 S -0.272211 5 O -0.772691 Electronic spatial extent (au): = 380.9668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0277 Y= -1.8497 Z= 0.0786 Tot= 1.8516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6596 YY= -33.7117 ZZ= -32.2760 XY= -5.1032 XZ= -0.0886 YZ= 0.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2229 YY= -1.8293 ZZ= -0.3935 XY= -5.1032 XZ= -0.0886 YZ= 0.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2106 YYY= -2.1797 ZZZ= 0.8201 XYY= -3.3679 XXY= 2.3183 XXZ= -0.0637 XZZ= 3.6045 YZZ= 1.3394 YYZ= -0.2661 XYZ= -0.5622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9714 YYYY= -167.9237 ZZZZ= -45.6124 XXXY= -8.5597 XXXZ= -2.7897 YYYX= -5.3945 YYYZ= 1.4513 ZZZX= 1.1811 ZZZY= -0.9206 XXYY= -79.4919 XXZZ= -60.7063 YYZZ= -33.6352 XXYZ= -0.3588 YYXZ= 0.3312 ZZXY= -1.2142 N-N= 1.530043332262D+02 E-N=-1.613185550043D+03 KE= 5.509522081270D+02 Exact polarizability: 62.117 2.423 48.819 0.030 -0.149 36.690 Approx polarizability: 91.924 11.441 79.095 -0.062 -0.122 54.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024869 -0.000024521 0.000001617 2 6 0.000023620 0.000017511 0.000525191 3 16 -0.000043554 -0.000004048 -0.000185804 4 1 -0.000005749 -0.000003782 0.000022900 5 8 -0.000002413 0.000027766 -0.000274478 6 1 -0.000018086 0.000012863 -0.000033865 7 1 0.000047871 -0.000056514 -0.000028817 8 1 -0.000026558 0.000030725 -0.000026745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525191 RMS 0.000129318 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9881848440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000002 -0.000021 -0.000075 Rot= 1.000000 -0.000086 -0.000055 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122431553 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36501492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.70D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.64D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.84D-08 2.11D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.44D-11 7.40D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.65D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87021 -19.13750 -10.30203 -10.19626 -7.95743 Alpha occ. eigenvalues -- -5.92085 -5.91698 -5.91238 -1.07701 -0.79733 Alpha occ. eigenvalues -- -0.74307 -0.55908 -0.48688 -0.46870 -0.46577 Alpha occ. eigenvalues -- -0.41077 -0.39465 -0.39103 -0.28065 -0.27708 Alpha virt. eigenvalues -- -0.03902 -0.01366 -0.00210 0.01806 0.04209 Alpha virt. eigenvalues -- 0.04305 0.04557 0.06791 0.07083 0.08197 Alpha virt. eigenvalues -- 0.09566 0.09773 0.11588 0.12376 0.14372 Alpha virt. eigenvalues -- 0.15063 0.18295 0.21746 0.22953 0.24958 Alpha virt. eigenvalues -- 0.26789 0.27702 0.28738 0.31591 0.31693 Alpha virt. eigenvalues -- 0.34057 0.36111 0.37340 0.38459 0.39889 Alpha virt. eigenvalues -- 0.42203 0.43382 0.45041 0.51527 0.54951 Alpha virt. eigenvalues -- 0.55657 0.58803 0.59373 0.63159 0.65528 Alpha virt. eigenvalues -- 0.68761 0.72075 0.74740 0.76706 0.78019 Alpha virt. eigenvalues -- 0.84388 0.88113 0.95485 1.01305 1.03277 Alpha virt. eigenvalues -- 1.04120 1.10851 1.13654 1.16762 1.17715 Alpha virt. eigenvalues -- 1.24320 1.34385 1.38665 1.43476 1.45809 Alpha virt. eigenvalues -- 1.57176 1.59744 1.60843 1.67077 1.69037 Alpha virt. eigenvalues -- 1.74549 1.79552 1.81140 1.85521 1.91857 Alpha virt. eigenvalues -- 1.99070 2.02362 2.15705 2.16363 2.18706 Alpha virt. eigenvalues -- 2.21247 2.24058 2.26951 2.29517 2.32046 Alpha virt. eigenvalues -- 2.37812 2.40433 2.49733 2.57725 2.61623 Alpha virt. eigenvalues -- 2.64357 2.69676 2.76348 2.80513 3.04689 Alpha virt. eigenvalues -- 3.12333 3.18143 3.25852 3.29190 3.32956 Alpha virt. eigenvalues -- 3.37707 3.41993 3.44410 3.54886 3.67980 Alpha virt. eigenvalues -- 3.80568 4.18079 4.22449 4.31983 5.04121 Alpha virt. eigenvalues -- 5.18553 5.93922 6.77813 6.80338 7.01156 Alpha virt. eigenvalues -- 7.16726 7.19212 7.94548 17.28971 17.39318 Alpha virt. eigenvalues -- 17.57527 23.88103 23.96461 49.96028 189.09668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281657 0.196601 -0.061816 0.010704 -0.098825 0.429397 2 C 0.196601 4.840530 0.203876 -0.023049 0.448758 -0.056759 3 S -0.061816 0.203876 15.784762 0.291844 -0.111414 0.002923 4 H 0.010704 -0.023049 0.291844 0.596901 -0.001923 -0.000256 5 O -0.098825 0.448758 -0.111414 -0.001923 8.122823 0.005795 6 H 0.429397 -0.056759 0.002923 -0.000256 0.005795 0.515331 7 H 0.396220 -0.024437 -0.006325 -0.000106 -0.000350 -0.021525 8 H 0.384208 -0.031302 0.008531 0.000390 0.004048 -0.024809 7 8 1 C 0.396220 0.384208 2 C -0.024437 -0.031302 3 S -0.006325 0.008531 4 H -0.000106 0.000390 5 O -0.000350 0.004048 6 H -0.021525 -0.024809 7 H 0.525720 -0.026808 8 H -0.026808 0.545096 Mulliken charges: 1 1 C -0.538147 2 C 0.445784 3 S -0.112382 4 H 0.125495 5 O -0.368910 6 H 0.149902 7 H 0.157611 8 H 0.140647 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089987 2 C 0.445784 3 S 0.013113 5 O -0.368910 APT charges: 1 1 C -0.097163 2 C 1.061021 3 S -0.329603 4 H 0.057238 5 O -0.772594 6 H 0.023975 7 H 0.031968 8 H 0.025158 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016061 2 C 1.061021 3 S -0.272365 5 O -0.772594 Electronic spatial extent (au): = 381.0482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0292 Y= -1.8494 Z= 0.0824 Tot= 1.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6588 YY= -33.7119 ZZ= -32.2761 XY= -5.1043 XZ= -0.0797 YZ= 0.0935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2235 YY= -1.8297 ZZ= -0.3938 XY= -5.1043 XZ= -0.0797 YZ= 0.0935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2184 YYY= -2.1715 ZZZ= 0.8079 XYY= -3.3602 XXY= 2.3180 XXZ= -0.0792 XZZ= 3.6102 YZZ= 1.3364 YYZ= -0.2557 XYZ= -0.5813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0736 YYYY= -167.9943 ZZZZ= -45.6294 XXXY= -8.5590 XXXZ= -2.7451 YYYX= -5.3892 YYYZ= 1.4532 ZZZX= 1.1752 ZZZY= -0.9015 XXYY= -79.4974 XXZZ= -60.6976 YYZZ= -33.6258 XXYZ= -0.3495 YYXZ= 0.3602 ZZXY= -1.2237 N-N= 1.529881848440D+02 E-N=-1.613152636597D+03 KE= 5.509514952681D+02 Exact polarizability: 62.133 2.418 48.826 0.037 -0.169 36.695 Approx polarizability: 91.956 11.439 79.109 -0.022 -0.163 54.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022170 0.000020930 0.000003016 2 6 -0.000021109 -0.000009135 -0.000525276 3 16 0.000043363 0.000005619 0.000186178 4 1 0.000005979 0.000002796 -0.000022499 5 8 -0.000000192 -0.000037238 0.000274266 6 1 0.000015918 -0.000013301 0.000034866 7 1 -0.000048780 0.000058605 0.000020581 8 1 0.000026991 -0.000028276 0.000028870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525276 RMS 0.000129319 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0700278553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000016 0.000113 -0.000001 Rot= 1.000000 -0.000010 -0.000003 -0.000039 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122430901 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36391556D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.42D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.42D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.16D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.07D-05 5.96D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.92D-08 2.07D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.52D-11 7.26D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.72D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87038 -19.13717 -10.30174 -10.19601 -7.95764 Alpha occ. eigenvalues -- -5.92105 -5.91717 -5.91258 -1.07683 -0.79767 Alpha occ. eigenvalues -- -0.74323 -0.55910 -0.48696 -0.46869 -0.46573 Alpha occ. eigenvalues -- -0.41071 -0.39462 -0.39080 -0.28082 -0.27702 Alpha virt. eigenvalues -- -0.03893 -0.01365 -0.00192 0.01805 0.04210 Alpha virt. eigenvalues -- 0.04303 0.04558 0.06792 0.07083 0.08200 Alpha virt. eigenvalues -- 0.09579 0.09778 0.11607 0.12380 0.14386 Alpha virt. eigenvalues -- 0.15072 0.18289 0.21735 0.22970 0.24992 Alpha virt. eigenvalues -- 0.26803 0.27707 0.28735 0.31573 0.31704 Alpha virt. eigenvalues -- 0.34052 0.36104 0.37316 0.38456 0.39904 Alpha virt. eigenvalues -- 0.42205 0.43421 0.45083 0.51532 0.54977 Alpha virt. eigenvalues -- 0.55646 0.58829 0.59400 0.63151 0.65554 Alpha virt. eigenvalues -- 0.68821 0.72060 0.74733 0.76720 0.78052 Alpha virt. eigenvalues -- 0.84482 0.88134 0.95425 1.01357 1.03252 Alpha virt. eigenvalues -- 1.04131 1.10881 1.13697 1.16788 1.17714 Alpha virt. eigenvalues -- 1.24366 1.34367 1.38675 1.43515 1.45791 Alpha virt. eigenvalues -- 1.57217 1.59764 1.60876 1.67125 1.69085 Alpha virt. eigenvalues -- 1.74540 1.79539 1.81201 1.85452 1.91949 Alpha virt. eigenvalues -- 1.99076 2.02411 2.15753 2.16381 2.18669 Alpha virt. eigenvalues -- 2.21299 2.24054 2.26983 2.29423 2.32066 Alpha virt. eigenvalues -- 2.37834 2.40414 2.49752 2.57796 2.61628 Alpha virt. eigenvalues -- 2.64384 2.69722 2.76374 2.80537 3.04795 Alpha virt. eigenvalues -- 3.12397 3.18245 3.25924 3.29221 3.32959 Alpha virt. eigenvalues -- 3.37819 3.42072 3.44321 3.54908 3.68081 Alpha virt. eigenvalues -- 3.80563 4.18093 4.22482 4.32253 5.04141 Alpha virt. eigenvalues -- 5.18617 5.93959 6.77846 6.80390 7.01178 Alpha virt. eigenvalues -- 7.16776 7.19241 7.94671 17.28959 17.39315 Alpha virt. eigenvalues -- 17.57578 23.88164 23.96484 49.96065 189.09791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283451 0.197128 -0.062561 0.010695 -0.099881 0.429311 2 C 0.197128 4.840435 0.203404 -0.023186 0.449080 -0.056699 3 S -0.062561 0.203404 15.784641 0.291949 -0.111221 0.002931 4 H 0.010695 -0.023186 0.291949 0.596815 -0.001852 -0.000257 5 O -0.099881 0.449080 -0.111221 -0.001852 8.123852 0.005740 6 H 0.429311 -0.056699 0.002931 -0.000257 0.005740 0.515347 7 H 0.396440 -0.024754 -0.006397 -0.000106 -0.000383 -0.021497 8 H 0.383969 -0.031182 0.008676 0.000387 0.004126 -0.024796 7 8 1 C 0.396440 0.383969 2 C -0.024754 -0.031182 3 S -0.006397 0.008676 4 H -0.000106 0.000387 5 O -0.000383 0.004126 6 H -0.021497 -0.024796 7 H 0.525783 -0.026843 8 H -0.026843 0.545238 Mulliken charges: 1 1 C -0.538552 2 C 0.445774 3 S -0.111421 4 H 0.125556 5 O -0.369461 6 H 0.149921 7 H 0.157757 8 H 0.140426 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090448 2 C 0.445774 3 S 0.014134 5 O -0.369461 APT charges: 1 1 C -0.097065 2 C 1.059824 3 S -0.328242 4 H 0.057242 5 O -0.772709 6 H 0.024104 7 H 0.031789 8 H 0.025057 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016115 2 C 1.059824 3 S -0.271000 5 O -0.772709 Electronic spatial extent (au): = 380.6916 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= -1.8502 Z= 0.0808 Tot= 1.8521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6545 YY= -33.7186 ZZ= -32.2698 XY= -5.1001 XZ= -0.0839 YZ= 0.0875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2265 YY= -1.8377 ZZ= -0.3888 XY= -5.1001 XZ= -0.0839 YZ= 0.0875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2731 YYY= -2.1861 ZZZ= 0.8125 XYY= -3.3753 XXY= 2.3242 XXZ= -0.0690 XZZ= 3.5964 YZZ= 1.3335 YYZ= -0.2626 XYZ= -0.5729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.7889 YYYY= -167.7945 ZZZZ= -45.6012 XXXY= -8.5513 XXXZ= -2.7546 YYYX= -5.4216 YYYZ= 1.4573 ZZZX= 1.1775 ZZZY= -0.9084 XXYY= -79.4300 XXZZ= -60.6480 YYZZ= -33.6010 XXYZ= -0.3583 YYXZ= 0.3419 ZZXY= -1.2269 N-N= 1.530700278553D+02 E-N=-1.613319690913D+03 KE= 5.509559935885D+02 Exact polarizability: 62.066 2.425 48.806 0.031 -0.161 36.683 Approx polarizability: 91.826 11.433 79.054 -0.040 -0.145 54.212 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276200 -0.000333715 0.000002218 2 6 0.000453562 0.000143072 -0.000064443 3 16 -0.000526492 -0.000089285 0.000020764 4 1 0.000014677 0.000007928 -0.000005994 5 8 -0.000221440 0.000409788 0.000039315 6 1 0.000043607 -0.000101012 -0.000002720 7 1 -0.000004943 -0.000031910 0.000002270 8 1 -0.000035171 -0.000004866 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526492 RMS 0.000197580 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9228010960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000016 -0.000113 0.000001 Rot= 1.000000 0.000010 0.000003 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122430914 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36316154D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.45D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.21D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.01D-05 5.23D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.74D-08 2.27D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.30D-11 8.11D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.49D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87005 -19.13776 -10.30228 -10.19649 -7.95725 Alpha occ. eigenvalues -- -5.92067 -5.91680 -5.91219 -1.07717 -0.79706 Alpha occ. eigenvalues -- -0.74295 -0.55905 -0.48679 -0.46868 -0.46587 Alpha occ. eigenvalues -- -0.41089 -0.39469 -0.39116 -0.28047 -0.27714 Alpha virt. eigenvalues -- -0.03913 -0.01366 -0.00219 0.01806 0.04207 Alpha virt. eigenvalues -- 0.04303 0.04562 0.06790 0.07085 0.08191 Alpha virt. eigenvalues -- 0.09562 0.09768 0.11576 0.12373 0.14368 Alpha virt. eigenvalues -- 0.15062 0.18283 0.21751 0.22955 0.24905 Alpha virt. eigenvalues -- 0.26794 0.27698 0.28733 0.31604 0.31680 Alpha virt. eigenvalues -- 0.34031 0.36137 0.37335 0.38443 0.39877 Alpha virt. eigenvalues -- 0.42204 0.43400 0.45005 0.51502 0.54944 Alpha virt. eigenvalues -- 0.55608 0.58805 0.59382 0.63171 0.65493 Alpha virt. eigenvalues -- 0.68827 0.72012 0.74731 0.76672 0.78011 Alpha virt. eigenvalues -- 0.84384 0.88111 0.95346 1.01315 1.03211 Alpha virt. eigenvalues -- 1.04111 1.10844 1.13634 1.16783 1.17686 Alpha virt. eigenvalues -- 1.24274 1.34402 1.38597 1.43445 1.45824 Alpha virt. eigenvalues -- 1.57143 1.59736 1.60852 1.67092 1.69031 Alpha virt. eigenvalues -- 1.74481 1.79481 1.81093 1.85506 1.91860 Alpha virt. eigenvalues -- 1.99079 2.02376 2.15654 2.16378 2.18732 Alpha virt. eigenvalues -- 2.21306 2.24078 2.26932 2.29480 2.32041 Alpha virt. eigenvalues -- 2.37858 2.40409 2.49752 2.57708 2.61614 Alpha virt. eigenvalues -- 2.64315 2.69646 2.76336 2.80480 3.04657 Alpha virt. eigenvalues -- 3.12335 3.18123 3.25728 3.29205 3.32935 Alpha virt. eigenvalues -- 3.37708 3.41951 3.44261 3.54885 3.67856 Alpha virt. eigenvalues -- 3.80628 4.18056 4.22387 4.31834 5.04092 Alpha virt. eigenvalues -- 5.18465 5.93907 6.77787 6.80294 7.01141 Alpha virt. eigenvalues -- 7.16695 7.19192 7.94454 17.28983 17.39316 Alpha virt. eigenvalues -- 17.57487 23.88059 23.96436 49.96005 189.09571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279682 0.196315 -0.060979 0.010689 -0.097823 0.428882 2 C 0.196315 4.840992 0.204016 -0.022955 0.448550 -0.056329 3 S -0.060979 0.204016 15.784940 0.291783 -0.111550 0.003001 4 H 0.010689 -0.022955 0.291783 0.596957 -0.001981 -0.000255 5 O -0.097823 0.448550 -0.111550 -0.001981 8.121802 0.005799 6 H 0.428882 -0.056329 0.003001 -0.000255 0.005799 0.515429 7 H 0.396518 -0.024738 -0.006384 -0.000104 -0.000387 -0.021512 8 H 0.384563 -0.031266 0.008316 0.000389 0.003994 -0.024797 7 8 1 C 0.396518 0.384563 2 C -0.024738 -0.031266 3 S -0.006384 0.008316 4 H -0.000104 0.000389 5 O -0.000387 0.003994 6 H -0.021512 -0.024797 7 H 0.525477 -0.026826 8 H -0.026826 0.544858 Mulliken charges: 1 1 C -0.537848 2 C 0.445415 3 S -0.113144 4 H 0.125475 5 O -0.368405 6 H 0.149781 7 H 0.157956 8 H 0.140769 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089342 2 C 0.445415 3 S 0.012332 5 O -0.368405 APT charges: 1 1 C -0.097216 2 C 1.062253 3 S -0.330841 4 H 0.057266 5 O -0.772580 6 H 0.023962 7 H 0.031888 8 H 0.025267 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016098 2 C 1.062253 3 S -0.273575 5 O -0.772580 Electronic spatial extent (au): = 381.3233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0424 Y= -1.8488 Z= 0.0803 Tot= 1.8511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6638 YY= -33.7050 ZZ= -32.2823 XY= -5.1074 XZ= -0.0844 YZ= 0.0861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2199 YY= -1.8213 ZZ= -0.3986 XY= -5.1074 XZ= -0.0844 YZ= 0.0861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1558 YYY= -2.1652 ZZZ= 0.8155 XYY= -3.3527 XXY= 2.3121 XXZ= -0.0739 XZZ= 3.6184 YZZ= 1.3423 YYZ= -0.2591 XYZ= -0.5706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.2561 YYYY= -168.1236 ZZZZ= -45.6401 XXXY= -8.5673 XXXZ= -2.7802 YYYX= -5.3621 YYYZ= 1.4472 ZZZX= 1.1790 ZZZY= -0.9138 XXYY= -79.5592 XXZZ= -60.7559 YYZZ= -33.6598 XXYZ= -0.3501 YYXZ= 0.3495 ZZXY= -1.2111 N-N= 1.529228010960D+02 E-N=-1.613019153263D+03 KE= 5.509477665311D+02 Exact polarizability: 62.184 2.417 48.839 0.036 -0.158 36.704 Approx polarizability: 92.054 11.446 79.150 -0.045 -0.140 54.262 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271465 0.000330041 -0.000004073 2 6 -0.000448677 -0.000136889 0.000064404 3 16 0.000520420 0.000088650 -0.000020325 4 1 -0.000014387 -0.000008568 0.000006326 5 8 0.000220248 -0.000411808 -0.000039257 6 1 -0.000047407 0.000099017 0.000003777 7 1 0.000005043 0.000032470 -0.000003247 8 1 0.000036224 0.000007087 -0.000007606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520420 RMS 0.000195840 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9643377423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.19D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000085 -0.000097 -0.000002 Rot= 1.000000 -0.000009 -0.000001 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122428700 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36071428D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.73D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.11D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.01D-05 5.32D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.74D-08 2.15D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.25D-11 7.52D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.44D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87029 -19.13745 -10.30212 -10.19633 -7.95753 Alpha occ. eigenvalues -- -5.92095 -5.91705 -5.91247 -1.07691 -0.79722 Alpha occ. eigenvalues -- -0.74297 -0.55924 -0.48691 -0.46849 -0.46568 Alpha occ. eigenvalues -- -0.41094 -0.39432 -0.39104 -0.28071 -0.27704 Alpha virt. eigenvalues -- -0.03906 -0.01341 -0.00194 0.01794 0.04207 Alpha virt. eigenvalues -- 0.04301 0.04547 0.06792 0.07084 0.08197 Alpha virt. eigenvalues -- 0.09560 0.09764 0.11596 0.12385 0.14381 Alpha virt. eigenvalues -- 0.15058 0.18282 0.21705 0.22965 0.24914 Alpha virt. eigenvalues -- 0.26800 0.27699 0.28738 0.31582 0.31690 Alpha virt. eigenvalues -- 0.34045 0.36122 0.37311 0.38462 0.39897 Alpha virt. eigenvalues -- 0.42208 0.43404 0.45032 0.51517 0.54937 Alpha virt. eigenvalues -- 0.55613 0.58813 0.59365 0.63122 0.65533 Alpha virt. eigenvalues -- 0.68818 0.72082 0.74709 0.76722 0.78022 Alpha virt. eigenvalues -- 0.84453 0.88152 0.95351 1.01316 1.03241 Alpha virt. eigenvalues -- 1.04105 1.10875 1.13700 1.16745 1.17660 Alpha virt. eigenvalues -- 1.24274 1.34387 1.38548 1.43485 1.45796 Alpha virt. eigenvalues -- 1.57163 1.59754 1.60868 1.67106 1.69058 Alpha virt. eigenvalues -- 1.74487 1.79527 1.81153 1.85452 1.91896 Alpha virt. eigenvalues -- 1.99062 2.02353 2.15676 2.16389 2.18701 Alpha virt. eigenvalues -- 2.21286 2.24031 2.26935 2.29505 2.32061 Alpha virt. eigenvalues -- 2.37995 2.40434 2.49740 2.57696 2.61616 Alpha virt. eigenvalues -- 2.64377 2.69666 2.76364 2.80506 3.04576 Alpha virt. eigenvalues -- 3.12345 3.18154 3.25738 3.29210 3.33065 Alpha virt. eigenvalues -- 3.37724 3.41943 3.44256 3.54836 3.67988 Alpha virt. eigenvalues -- 3.80593 4.18038 4.22429 4.31655 5.04110 Alpha virt. eigenvalues -- 5.18543 5.93859 6.77817 6.80334 7.01148 Alpha virt. eigenvalues -- 7.16725 7.19210 7.94515 17.28963 17.39306 Alpha virt. eigenvalues -- 17.57543 23.88018 23.96444 49.96020 189.09641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280519 0.197764 -0.062712 0.010607 -0.098875 0.429022 2 C 0.197764 4.839198 0.204988 -0.022761 0.448975 -0.056519 3 S -0.062712 0.204988 15.784396 0.291619 -0.111608 0.002961 4 H 0.010607 -0.022761 0.291619 0.597066 -0.001845 -0.000253 5 O -0.098875 0.448975 -0.111608 -0.001845 8.122536 0.005779 6 H 0.429022 -0.056519 0.002961 -0.000253 0.005779 0.515409 7 H 0.396467 -0.024653 -0.006341 -0.000104 -0.000358 -0.021519 8 H 0.384173 -0.031015 0.008541 0.000381 0.004068 -0.024789 7 8 1 C 0.396467 0.384173 2 C -0.024653 -0.031015 3 S -0.006341 0.008541 4 H -0.000104 0.000381 5 O -0.000358 0.004068 6 H -0.021519 -0.024789 7 H 0.525657 -0.026829 8 H -0.026829 0.544892 Mulliken charges: 1 1 C -0.536965 2 C 0.444023 3 S -0.111844 4 H 0.125290 5 O -0.368672 6 H 0.149909 7 H 0.157681 8 H 0.140578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088797 2 C 0.444023 3 S 0.013446 5 O -0.368672 APT charges: 1 1 C -0.096536 2 C 1.060627 3 S -0.328930 4 H 0.056872 5 O -0.772684 6 H 0.023908 7 H 0.031646 8 H 0.025096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015885 2 C 1.060627 3 S -0.272058 5 O -0.772684 Electronic spatial extent (au): = 381.1782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0206 Y= -1.8470 Z= 0.0802 Tot= 1.8489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6374 YY= -33.7218 ZZ= -32.2762 XY= -5.1147 XZ= -0.0859 YZ= 0.0870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2411 YY= -1.8433 ZZ= -0.3977 XY= -5.1147 XZ= -0.0859 YZ= 0.0870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2978 YYY= -2.1757 ZZZ= 0.8139 XYY= -3.3501 XXY= 2.3489 XXZ= -0.0646 XZZ= 3.6024 YZZ= 1.3415 YYZ= -0.2629 XYZ= -0.5719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0178 YYYY= -168.0683 ZZZZ= -45.6199 XXXY= -8.5550 XXXZ= -2.7678 YYYX= -5.3499 YYYZ= 1.4602 ZZZX= 1.1788 ZZZY= -0.9096 XXYY= -79.5249 XXZZ= -60.7196 YYZZ= -33.6446 XXYZ= -0.3574 YYXZ= 0.3421 ZZXY= -1.1994 N-N= 1.529643377423D+02 E-N=-1.613102667505D+03 KE= 5.509489263578D+02 Exact polarizability: 62.153 2.387 48.838 0.034 -0.157 36.689 Approx polarizability: 91.970 11.363 79.073 -0.048 -0.139 54.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305023 0.000644015 -0.000058787 2 6 0.000364241 -0.000179691 0.000108949 3 16 -0.000281145 -0.000487240 -0.000030226 4 1 0.000374568 0.000113249 -0.000007586 5 8 0.000035581 -0.000177896 -0.000023586 6 1 0.000002571 -0.000039127 -0.000003508 7 1 -0.000074926 0.000042988 -0.000001116 8 1 -0.000115867 0.000083702 0.000015859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644015 RMS 0.000225628 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0283355735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000085 0.000097 0.000002 Rot= 1.000000 0.000009 0.000001 0.000048 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122428682 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36636198D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.64D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.21D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.15D-03 1.05D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.07D-05 5.97D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.93D-08 2.14D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.58D-11 7.44D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.80D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87014 -19.13749 -10.30190 -10.19617 -7.95736 Alpha occ. eigenvalues -- -5.92077 -5.91692 -5.91230 -1.07709 -0.79751 Alpha occ. eigenvalues -- -0.74321 -0.55891 -0.48684 -0.46888 -0.46592 Alpha occ. eigenvalues -- -0.41065 -0.39499 -0.39092 -0.28058 -0.27713 Alpha virt. eigenvalues -- -0.03900 -0.01391 -0.00216 0.01816 0.04208 Alpha virt. eigenvalues -- 0.04306 0.04573 0.06790 0.07085 0.08194 Alpha virt. eigenvalues -- 0.09579 0.09783 0.11587 0.12368 0.14374 Alpha virt. eigenvalues -- 0.15075 0.18289 0.21781 0.22960 0.24984 Alpha virt. eigenvalues -- 0.26797 0.27706 0.28731 0.31595 0.31694 Alpha virt. eigenvalues -- 0.34037 0.36119 0.37340 0.38437 0.39884 Alpha virt. eigenvalues -- 0.42201 0.43416 0.45057 0.51518 0.54982 Alpha virt. eigenvalues -- 0.55643 0.58820 0.59417 0.63200 0.65514 Alpha virt. eigenvalues -- 0.68829 0.71990 0.74754 0.76669 0.78042 Alpha virt. eigenvalues -- 0.84412 0.88093 0.95420 1.01355 1.03221 Alpha virt. eigenvalues -- 1.04136 1.10849 1.13630 1.16826 1.17739 Alpha virt. eigenvalues -- 1.24366 1.34382 1.38725 1.43475 1.45817 Alpha virt. eigenvalues -- 1.57198 1.59746 1.60860 1.67112 1.69057 Alpha virt. eigenvalues -- 1.74534 1.79493 1.81143 1.85506 1.91914 Alpha virt. eigenvalues -- 1.99093 2.02434 2.15731 2.16370 2.18704 Alpha virt. eigenvalues -- 2.21318 2.24102 2.26977 2.29395 2.32045 Alpha virt. eigenvalues -- 2.37697 2.40389 2.49762 2.57809 2.61627 Alpha virt. eigenvalues -- 2.64322 2.69702 2.76346 2.80511 3.04874 Alpha virt. eigenvalues -- 3.12386 3.18215 3.25917 3.29218 3.32828 Alpha virt. eigenvalues -- 3.37803 3.42080 3.44327 3.54960 3.67950 Alpha virt. eigenvalues -- 3.80598 4.18112 4.22440 4.32434 5.04123 Alpha virt. eigenvalues -- 5.18539 5.94008 6.77816 6.80350 7.01171 Alpha virt. eigenvalues -- 7.16745 7.19223 7.94607 17.28980 17.39323 Alpha virt. eigenvalues -- 17.57522 23.88204 23.96479 49.96050 189.09717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282609 0.195672 -0.060825 0.010782 -0.098818 0.429169 2 C 0.195672 4.842243 0.202436 -0.023385 0.448647 -0.056509 3 S -0.060825 0.202436 15.785213 0.292108 -0.111172 0.002971 4 H 0.010782 -0.023385 0.292108 0.596699 -0.001989 -0.000259 5 O -0.098818 0.448647 -0.111172 -0.001989 8.123123 0.005762 6 H 0.429169 -0.056509 0.002971 -0.000259 0.005762 0.515369 7 H 0.396490 -0.024840 -0.006440 -0.000106 -0.000412 -0.021490 8 H 0.384363 -0.031436 0.008450 0.000394 0.004051 -0.024805 7 8 1 C 0.396490 0.384363 2 C -0.024840 -0.031436 3 S -0.006440 0.008450 4 H -0.000106 0.000394 5 O -0.000412 0.004051 6 H -0.021490 -0.024805 7 H 0.525603 -0.026839 8 H -0.026839 0.545203 Mulliken charges: 1 1 C -0.539441 2 C 0.447173 3 S -0.112741 4 H 0.125756 5 O -0.369192 6 H 0.149792 7 H 0.158034 8 H 0.140619 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090996 2 C 0.447173 3 S 0.013015 5 O -0.369192 APT charges: 1 1 C -0.097746 2 C 1.061462 3 S -0.330167 4 H 0.057639 5 O -0.772606 6 H 0.024155 7 H 0.032032 8 H 0.025230 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016329 2 C 1.061462 3 S -0.272528 5 O -0.772606 Electronic spatial extent (au): = 380.8369 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0364 Y= -1.8520 Z= 0.0808 Tot= 1.8541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6808 YY= -33.7019 ZZ= -32.2759 XY= -5.0926 XZ= -0.0824 YZ= 0.0866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2054 YY= -1.8157 ZZ= -0.3897 XY= -5.0926 XZ= -0.0824 YZ= 0.0866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1313 YYY= -2.1756 ZZZ= 0.8142 XYY= -3.3778 XXY= 2.2871 XXZ= -0.0784 XZZ= 3.6126 YZZ= 1.3342 YYZ= -0.2588 XYZ= -0.5716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0259 YYYY= -167.8497 ZZZZ= -45.6215 XXXY= -8.5634 XXXZ= -2.7670 YYYX= -5.4336 YYYZ= 1.4443 ZZZX= 1.1777 ZZZY= -0.9127 XXYY= -79.4648 XXZZ= -60.6845 YYZZ= -33.6163 XXYZ= -0.3509 YYXZ= 0.3493 ZZXY= -1.2386 N-N= 1.530283355735D+02 E-N=-1.613235824601D+03 KE= 5.509547984165D+02 Exact polarizability: 62.098 2.454 48.808 0.033 -0.162 36.697 Approx polarizability: 91.911 11.516 79.131 -0.037 -0.146 54.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311335 -0.000652676 0.000057770 2 6 -0.000366834 0.000188930 -0.000108947 3 16 0.000272596 0.000504747 0.000031886 4 1 -0.000369812 -0.000131226 0.000006926 5 8 -0.000034662 0.000177452 0.000023436 6 1 -0.000004475 0.000038520 0.000003880 7 1 0.000074883 -0.000042896 0.000000310 8 1 0.000116969 -0.000082851 -0.000015262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652676 RMS 0.000228719 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0308136538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000206 -0.000023 0.000033 Rot= 1.000000 0.000035 0.000021 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122426628 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36331075D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.71D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.10D-03 1.09D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 9.88D-06 5.02D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.68D-08 2.22D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.21D-11 7.92D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.40D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87002 -19.13738 -10.30190 -10.19630 -7.95725 Alpha occ. eigenvalues -- -5.92067 -5.91678 -5.91219 -1.07728 -0.79747 Alpha occ. eigenvalues -- -0.74320 -0.55917 -0.48716 -0.46894 -0.46591 Alpha occ. eigenvalues -- -0.41107 -0.39448 -0.39095 -0.28050 -0.27697 Alpha virt. eigenvalues -- -0.03886 -0.01343 -0.00195 0.01798 0.04206 Alpha virt. eigenvalues -- 0.04301 0.04548 0.06792 0.07085 0.08199 Alpha virt. eigenvalues -- 0.09555 0.09764 0.11590 0.12377 0.14378 Alpha virt. eigenvalues -- 0.15066 0.18287 0.21764 0.22965 0.24988 Alpha virt. eigenvalues -- 0.26802 0.27716 0.28748 0.31599 0.31689 Alpha virt. eigenvalues -- 0.34052 0.36134 0.37322 0.38460 0.39878 Alpha virt. eigenvalues -- 0.42196 0.43418 0.45062 0.51521 0.54970 Alpha virt. eigenvalues -- 0.55622 0.58803 0.59413 0.63196 0.65500 Alpha virt. eigenvalues -- 0.68886 0.72096 0.74745 0.76719 0.77982 Alpha virt. eigenvalues -- 0.84389 0.88112 0.95439 1.01374 1.03206 Alpha virt. eigenvalues -- 1.04119 1.10840 1.13730 1.16824 1.17696 Alpha virt. eigenvalues -- 1.24347 1.34438 1.38630 1.43436 1.45818 Alpha virt. eigenvalues -- 1.57187 1.59791 1.60903 1.67127 1.69066 Alpha virt. eigenvalues -- 1.74603 1.79489 1.81157 1.85563 1.91908 Alpha virt. eigenvalues -- 1.99182 2.02387 2.15715 2.16407 2.18675 Alpha virt. eigenvalues -- 2.21372 2.24087 2.26973 2.29430 2.32060 Alpha virt. eigenvalues -- 2.38022 2.40388 2.49769 2.57688 2.61648 Alpha virt. eigenvalues -- 2.64297 2.69717 2.76400 2.80485 3.04915 Alpha virt. eigenvalues -- 3.12414 3.18072 3.25895 3.29250 3.32789 Alpha virt. eigenvalues -- 3.37781 3.42071 3.44320 3.54951 3.67908 Alpha virt. eigenvalues -- 3.80654 4.18101 4.22425 4.32449 5.04141 Alpha virt. eigenvalues -- 5.18577 5.94123 6.77828 6.80354 7.01192 Alpha virt. eigenvalues -- 7.16780 7.19235 7.94526 17.28988 17.39333 Alpha virt. eigenvalues -- 17.57550 23.88288 23.96478 49.96091 189.09651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282728 0.195884 -0.061344 0.010631 -0.098934 0.429243 2 C 0.195884 4.840589 0.204085 -0.022838 0.448767 -0.056386 3 S -0.061344 0.204085 15.785175 0.291829 -0.111768 0.002951 4 H 0.010631 -0.022838 0.291829 0.596976 -0.001959 -0.000252 5 O -0.098934 0.448767 -0.111768 -0.001959 8.123107 0.005727 6 H 0.429243 -0.056386 0.002951 -0.000252 0.005727 0.515119 7 H 0.396590 -0.025069 -0.006488 -0.000103 -0.000424 -0.021488 8 H 0.384362 -0.031432 0.008431 0.000391 0.004057 -0.024753 7 8 1 C 0.396590 0.384362 2 C -0.025069 -0.031432 3 S -0.006488 0.008431 4 H -0.000103 0.000391 5 O -0.000424 0.004057 6 H -0.021488 -0.024753 7 H 0.525590 -0.026842 8 H -0.026842 0.544989 Mulliken charges: 1 1 C -0.539160 2 C 0.446401 3 S -0.112870 4 H 0.125327 5 O -0.368573 6 H 0.149840 7 H 0.158236 8 H 0.140799 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090285 2 C 0.446401 3 S 0.012457 5 O -0.368573 APT charges: 1 1 C -0.097929 2 C 1.061931 3 S -0.330079 4 H 0.057132 5 O -0.772954 6 H 0.024535 7 H 0.031921 8 H 0.025443 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016030 2 C 1.061931 3 S -0.272947 5 O -0.772954 Electronic spatial extent (au): = 380.8835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0377 Y= -1.8466 Z= 0.0813 Tot= 1.8488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6414 YY= -33.7168 ZZ= -32.2764 XY= -5.1168 XZ= -0.0845 YZ= 0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2368 YY= -1.8386 ZZ= -0.3982 XY= -5.1168 XZ= -0.0845 YZ= 0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1700 YYY= -2.1538 ZZZ= 0.8134 XYY= -3.3500 XXY= 2.3429 XXZ= -0.0864 XZZ= 3.6193 YZZ= 1.3425 YYZ= -0.2621 XYZ= -0.5669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8473 YYYY= -167.7839 ZZZZ= -45.6202 XXXY= -8.6826 XXXZ= -2.7902 YYYX= -5.3868 YYYZ= 1.4422 ZZZX= 1.1831 ZZZY= -0.9166 XXYY= -79.4800 XXZZ= -60.7227 YYZZ= -33.6048 XXYZ= -0.3351 YYXZ= 0.3448 ZZXY= -1.2181 N-N= 1.530308136538D+02 E-N=-1.613242059064D+03 KE= 5.509561090269D+02 Exact polarizability: 62.127 2.413 48.785 0.037 -0.161 36.686 Approx polarizability: 91.936 11.383 79.010 -0.041 -0.151 54.246 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128186 -0.000912750 0.000342871 2 6 -0.000802088 0.000531923 -0.000332835 3 16 -0.000120064 -0.000568565 0.000020830 4 1 0.000346203 0.000109253 0.000013270 5 8 0.000414766 0.000881711 0.000072601 6 1 -0.000113086 0.000171344 -0.000025287 7 1 0.000206855 -0.000110562 -0.000017248 8 1 0.000195601 -0.000102355 -0.000074202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912750 RMS 0.000386292 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9618942586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.19D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000206 0.000023 -0.000033 Rot= 1.000000 -0.000034 -0.000021 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122426636 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36373850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.65D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.17D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.17D-03 1.06D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.10D-05 6.19D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.99D-08 2.11D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.63D-11 7.39D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.83D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87041 -19.13755 -10.30212 -10.19620 -7.95764 Alpha occ. eigenvalues -- -5.92105 -5.91719 -5.91258 -1.07672 -0.79726 Alpha occ. eigenvalues -- -0.74297 -0.55898 -0.48659 -0.46843 -0.46568 Alpha occ. eigenvalues -- -0.41053 -0.39483 -0.39101 -0.28079 -0.27719 Alpha virt. eigenvalues -- -0.03919 -0.01389 -0.00216 0.01812 0.04209 Alpha virt. eigenvalues -- 0.04305 0.04572 0.06790 0.07084 0.08193 Alpha virt. eigenvalues -- 0.09583 0.09784 0.11593 0.12377 0.14377 Alpha virt. eigenvalues -- 0.15068 0.18284 0.21722 0.22959 0.24910 Alpha virt. eigenvalues -- 0.26794 0.27688 0.28721 0.31578 0.31695 Alpha virt. eigenvalues -- 0.34030 0.36106 0.37330 0.38439 0.39903 Alpha virt. eigenvalues -- 0.42212 0.43403 0.45026 0.51514 0.54949 Alpha virt. eigenvalues -- 0.55635 0.58831 0.59368 0.63127 0.65547 Alpha virt. eigenvalues -- 0.68762 0.71975 0.74718 0.76671 0.78081 Alpha virt. eigenvalues -- 0.84476 0.88133 0.95332 1.01296 1.03257 Alpha virt. eigenvalues -- 1.04123 1.10884 1.13599 1.16745 1.17703 Alpha virt. eigenvalues -- 1.24293 1.34330 1.38642 1.43526 1.45796 Alpha virt. eigenvalues -- 1.57172 1.59710 1.60824 1.67089 1.69052 Alpha virt. eigenvalues -- 1.74418 1.79530 1.81138 1.85397 1.91903 Alpha virt. eigenvalues -- 1.98973 2.02398 2.15690 2.16352 2.18728 Alpha virt. eigenvalues -- 2.21232 2.24048 2.26941 2.29467 2.32039 Alpha virt. eigenvalues -- 2.37673 2.40435 2.49733 2.57815 2.61598 Alpha virt. eigenvalues -- 2.64403 2.69654 2.76310 2.80532 3.04533 Alpha virt. eigenvalues -- 3.12318 3.18296 3.25758 3.29179 3.33105 Alpha virt. eigenvalues -- 3.37746 3.41952 3.44264 3.54844 3.68030 Alpha virt. eigenvalues -- 3.80538 4.18048 4.22441 4.31640 5.04092 Alpha virt. eigenvalues -- 5.18504 5.93744 6.77805 6.80330 7.01127 Alpha virt. eigenvalues -- 7.16690 7.19198 7.94598 17.28954 17.39297 Alpha virt. eigenvalues -- 17.57515 23.87936 23.96442 49.95980 189.09709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280437 0.197547 -0.062203 0.010756 -0.098766 0.428944 2 C 0.197547 4.840843 0.203348 -0.023307 0.448859 -0.056642 3 S -0.062203 0.203348 15.784423 0.291902 -0.111010 0.002982 4 H 0.010756 -0.023307 0.291902 0.596792 -0.001874 -0.000260 5 O -0.098766 0.448859 -0.111010 -0.001874 8.122550 0.005814 6 H 0.428944 -0.056642 0.002982 -0.000260 0.005814 0.515659 7 H 0.396365 -0.024424 -0.006293 -0.000106 -0.000346 -0.021520 8 H 0.384171 -0.031017 0.008560 0.000385 0.004063 -0.024841 7 8 1 C 0.396365 0.384171 2 C -0.024424 -0.031017 3 S -0.006293 0.008560 4 H -0.000106 0.000385 5 O -0.000346 0.004063 6 H -0.021520 -0.024841 7 H 0.525670 -0.026826 8 H -0.026826 0.545105 Mulliken charges: 1 1 C -0.537251 2 C 0.444794 3 S -0.111708 4 H 0.125712 5 O -0.369291 6 H 0.149863 7 H 0.157481 8 H 0.140400 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089507 2 C 0.444794 3 S 0.014004 5 O -0.369291 APT charges: 1 1 C -0.096374 2 C 1.060178 3 S -0.329017 4 H 0.057380 5 O -0.772341 6 H 0.023535 7 H 0.031756 8 H 0.024882 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016201 2 C 1.060178 3 S -0.271636 5 O -0.772341 Electronic spatial extent (au): = 381.1316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0192 Y= -1.8524 Z= 0.0798 Tot= 1.8542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6769 YY= -33.7069 ZZ= -32.2757 XY= -5.0906 XZ= -0.0839 YZ= 0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2096 YY= -1.8204 ZZ= -0.3892 XY= -5.0906 XZ= -0.0839 YZ= 0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2590 YYY= -2.1974 ZZZ= 0.8146 XYY= -3.3779 XXY= 2.2932 XXZ= -0.0565 XZZ= 3.5955 YZZ= 1.3333 YYZ= -0.2597 XYZ= -0.5766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1971 YYYY= -168.1346 ZZZZ= -45.6213 XXXY= -8.4361 XXXZ= -2.7445 YYYX= -5.3967 YYYZ= 1.4624 ZZZX= 1.1733 ZZZY= -0.9055 XXYY= -79.5094 XXZZ= -60.6814 YYZZ= -33.6562 XXYZ= -0.3733 YYXZ= 0.3466 ZZXY= -1.2199 N-N= 1.529618942586D+02 E-N=-1.613096495549D+03 KE= 5.509476174874D+02 Exact polarizability: 62.124 2.428 48.861 0.030 -0.158 36.702 Approx polarizability: 91.944 11.496 79.194 -0.044 -0.135 54.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136940 0.000903158 -0.000343609 2 6 0.000800682 -0.000525802 0.000332944 3 16 0.000115686 0.000575252 -0.000020381 4 1 -0.000345260 -0.000115636 -0.000012944 5 8 -0.000415328 -0.000879383 -0.000073015 6 1 0.000107160 -0.000174140 0.000027815 7 1 -0.000206302 0.000111425 0.000013317 8 1 -0.000193578 0.000105126 0.000075874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903158 RMS 0.000385224 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9828261658 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000053 0.000008 0.000117 Rot= 1.000000 0.000103 0.000059 -0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122426271 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36196863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.62D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.15D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.05D-05 5.81D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.87D-08 2.05D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.46D-11 7.24D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.69D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87026 -19.13747 -10.30207 -10.19629 -7.95749 Alpha occ. eigenvalues -- -5.92090 -5.91703 -5.91243 -1.07688 -0.79734 Alpha occ. eigenvalues -- -0.74307 -0.55905 -0.48683 -0.46847 -0.46582 Alpha occ. eigenvalues -- -0.41094 -0.39473 -0.39078 -0.28069 -0.27709 Alpha virt. eigenvalues -- -0.03892 -0.01371 -0.00211 0.01806 0.04206 Alpha virt. eigenvalues -- 0.04305 0.04558 0.06789 0.07082 0.08188 Alpha virt. eigenvalues -- 0.09580 0.09772 0.11587 0.12362 0.14411 Alpha virt. eigenvalues -- 0.15072 0.18275 0.21728 0.22988 0.24948 Alpha virt. eigenvalues -- 0.26794 0.27699 0.28732 0.31591 0.31696 Alpha virt. eigenvalues -- 0.34056 0.36082 0.37332 0.38450 0.39898 Alpha virt. eigenvalues -- 0.42144 0.43454 0.45031 0.51520 0.54928 Alpha virt. eigenvalues -- 0.55624 0.58824 0.59440 0.63162 0.65523 Alpha virt. eigenvalues -- 0.68841 0.72011 0.74742 0.76701 0.78016 Alpha virt. eigenvalues -- 0.84344 0.88127 0.95415 1.01442 1.03176 Alpha virt. eigenvalues -- 1.04130 1.10871 1.13687 1.16671 1.17726 Alpha virt. eigenvalues -- 1.24293 1.34378 1.38555 1.43519 1.45806 Alpha virt. eigenvalues -- 1.57132 1.59754 1.60878 1.67097 1.69119 Alpha virt. eigenvalues -- 1.74676 1.79389 1.81140 1.85515 1.91898 Alpha virt. eigenvalues -- 1.99022 2.02381 2.15662 2.16361 2.18713 Alpha virt. eigenvalues -- 2.21287 2.24096 2.26948 2.29330 2.32155 Alpha virt. eigenvalues -- 2.37945 2.40335 2.49769 2.57780 2.61686 Alpha virt. eigenvalues -- 2.64312 2.69689 2.76365 2.80465 3.04646 Alpha virt. eigenvalues -- 3.12336 3.18214 3.25720 3.29325 3.32998 Alpha virt. eigenvalues -- 3.37692 3.41999 3.44223 3.54900 3.67972 Alpha virt. eigenvalues -- 3.80560 4.18021 4.22398 4.32026 5.04108 Alpha virt. eigenvalues -- 5.18506 5.93934 6.77807 6.80341 7.01154 Alpha virt. eigenvalues -- 7.16731 7.19214 7.94598 17.28967 17.39303 Alpha virt. eigenvalues -- 17.57536 23.88053 23.96391 49.96034 189.09715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281212 0.197171 -0.061571 0.010694 -0.098607 0.428965 2 C 0.197171 4.840363 0.203680 -0.023142 0.448541 -0.056389 3 S -0.061571 0.203680 15.784562 0.291879 -0.111321 0.003020 4 H 0.010694 -0.023142 0.291879 0.596853 -0.001871 -0.000256 5 O -0.098607 0.448541 -0.111321 -0.001871 8.123081 0.005791 6 H 0.428965 -0.056389 0.003020 -0.000256 0.005791 0.515190 7 H 0.396750 -0.025300 -0.006560 -0.000107 -0.000438 -0.021541 8 H 0.384023 -0.030674 0.008532 0.000385 0.004054 -0.024657 7 8 1 C 0.396750 0.384023 2 C -0.025300 -0.030674 3 S -0.006560 0.008532 4 H -0.000107 0.000385 5 O -0.000438 0.004054 6 H -0.021541 -0.024657 7 H 0.525825 -0.026865 8 H -0.026865 0.544541 Mulliken charges: 1 1 C -0.538637 2 C 0.445750 3 S -0.112221 4 H 0.125564 5 O -0.369231 6 H 0.149876 7 H 0.158236 8 H 0.140661 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089863 2 C 0.445750 3 S 0.013344 5 O -0.369231 APT charges: 1 1 C -0.097329 2 C 1.061356 3 S -0.329394 4 H 0.057279 5 O -0.772742 6 H 0.024138 7 H 0.031258 8 H 0.025435 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016499 2 C 1.061356 3 S -0.272115 5 O -0.772742 Electronic spatial extent (au): = 381.0564 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0264 Y= -1.8516 Z= 0.0820 Tot= 1.8536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6606 YY= -33.7079 ZZ= -32.2816 XY= -5.1005 XZ= -0.0798 YZ= 0.0937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2228 YY= -1.8246 ZZ= -0.3982 XY= -5.1005 XZ= -0.0798 YZ= 0.0937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2118 YYY= -2.2014 ZZZ= 0.8073 XYY= -3.3696 XXY= 2.3171 XXZ= -0.0918 XZZ= 3.5932 YZZ= 1.3462 YYZ= -0.2873 XYZ= -0.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9864 YYYY= -167.9697 ZZZZ= -45.6141 XXXY= -8.5263 XXXZ= -2.7453 YYYX= -5.4018 YYYZ= 1.4799 ZZZX= 1.1906 ZZZY= -0.9231 XXYY= -79.5190 XXZZ= -60.7270 YYZZ= -33.6605 XXYZ= -0.3229 YYXZ= 0.3113 ZZXY= -1.2002 N-N= 1.529828261658D+02 E-N=-1.613140718056D+03 KE= 5.509500786358D+02 Exact polarizability: 62.117 2.420 48.835 0.031 -0.160 36.698 Approx polarizability: 91.911 11.439 79.125 -0.036 -0.158 54.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025195 0.000401897 0.001093362 2 6 0.000234538 -0.000162823 -0.001124861 3 16 0.000017733 0.000127599 0.000137889 4 1 -0.000075778 -0.000025217 0.000007478 5 8 -0.000102527 -0.000342094 0.000277543 6 1 -0.000112211 0.000024496 -0.000186978 7 1 0.000212074 -0.000307631 -0.000064583 8 1 -0.000199023 0.000283773 -0.000139851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124861 RMS 0.000369835 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0097533851 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000053 -0.000008 -0.000117 Rot= 1.000000 -0.000103 -0.000059 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122426269 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36496233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.75D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.02D-05 5.47D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.80D-08 2.24D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.37D-11 8.00D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.53D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87017 -19.13746 -10.30195 -10.19622 -7.95740 Alpha occ. eigenvalues -- -5.92081 -5.91694 -5.91234 -1.07712 -0.79739 Alpha occ. eigenvalues -- -0.74311 -0.55910 -0.48692 -0.46891 -0.46576 Alpha occ. eigenvalues -- -0.41065 -0.39459 -0.39117 -0.28061 -0.27707 Alpha virt. eigenvalues -- -0.03914 -0.01360 -0.00200 0.01805 0.04210 Alpha virt. eigenvalues -- 0.04302 0.04562 0.06793 0.07086 0.08203 Alpha virt. eigenvalues -- 0.09561 0.09774 0.11596 0.12391 0.14343 Alpha virt. eigenvalues -- 0.15062 0.18296 0.21758 0.22935 0.24949 Alpha virt. eigenvalues -- 0.26803 0.27706 0.28736 0.31585 0.31689 Alpha virt. eigenvalues -- 0.34026 0.36158 0.37319 0.38449 0.39882 Alpha virt. eigenvalues -- 0.42264 0.43366 0.45059 0.51515 0.54983 Alpha virt. eigenvalues -- 0.55640 0.58811 0.59341 0.63159 0.65523 Alpha virt. eigenvalues -- 0.68807 0.72060 0.74721 0.76690 0.78048 Alpha virt. eigenvalues -- 0.84520 0.88117 0.95357 1.01229 1.03287 Alpha virt. eigenvalues -- 1.04112 1.10851 1.13644 1.16897 1.17675 Alpha virt. eigenvalues -- 1.24346 1.34390 1.38716 1.43442 1.45809 Alpha virt. eigenvalues -- 1.57227 1.59748 1.60850 1.67122 1.68993 Alpha virt. eigenvalues -- 1.74342 1.79632 1.81155 1.85447 1.91912 Alpha virt. eigenvalues -- 1.99133 2.02405 2.15743 2.16397 2.18688 Alpha virt. eigenvalues -- 2.21316 2.24036 2.26967 2.29573 2.31947 Alpha virt. eigenvalues -- 2.37743 2.40490 2.49733 2.57724 2.61560 Alpha virt. eigenvalues -- 2.64392 2.69679 2.76346 2.80553 3.04798 Alpha virt. eigenvalues -- 3.12398 3.18154 3.25936 3.29098 3.32902 Alpha virt. eigenvalues -- 3.37834 3.42026 3.44359 3.54893 3.67962 Alpha virt. eigenvalues -- 3.80632 4.18120 4.22465 4.32065 5.04125 Alpha virt. eigenvalues -- 5.18575 5.93933 6.77827 6.80342 7.01164 Alpha virt. eigenvalues -- 7.16739 7.19219 7.94526 17.28976 17.39327 Alpha virt. eigenvalues -- 17.57529 23.88172 23.96525 49.96036 189.09646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281903 0.196311 -0.061988 0.010691 -0.099094 0.429218 2 C 0.196311 4.841026 0.203754 -0.022998 0.449092 -0.056633 3 S -0.061988 0.203754 15.785032 0.291851 -0.111446 0.002913 4 H 0.010691 -0.022998 0.291851 0.596918 -0.001962 -0.000256 5 O -0.099094 0.449092 -0.111446 -0.001962 8.122564 0.005748 6 H 0.429218 -0.056633 0.002913 -0.000256 0.005748 0.515588 7 H 0.396197 -0.024193 -0.006221 -0.000102 -0.000333 -0.021467 8 H 0.384505 -0.031778 0.008459 0.000390 0.004066 -0.024938 7 8 1 C 0.396197 0.384505 2 C -0.024193 -0.031778 3 S -0.006221 0.008459 4 H -0.000102 0.000390 5 O -0.000333 0.004066 6 H -0.021467 -0.024938 7 H 0.525437 -0.026800 8 H -0.026800 0.545559 Mulliken charges: 1 1 C -0.537744 2 C 0.445419 3 S -0.112354 4 H 0.125468 5 O -0.368635 6 H 0.149827 7 H 0.157482 8 H 0.140536 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089899 2 C 0.445419 3 S 0.013114 5 O -0.368635 APT charges: 1 1 C -0.096980 2 C 1.060754 3 S -0.329692 4 H 0.057230 5 O -0.772551 6 H 0.023924 7 H 0.032424 8 H 0.024891 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015741 2 C 1.060754 3 S -0.272461 5 O -0.772551 Electronic spatial extent (au): = 380.9588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0305 Y= -1.8475 Z= 0.0790 Tot= 1.8494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6578 YY= -33.7157 ZZ= -32.2706 XY= -5.1070 XZ= -0.0884 YZ= 0.0798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2236 YY= -1.8344 ZZ= -0.3892 XY= -5.1070 XZ= -0.0884 YZ= 0.0798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2175 YYY= -2.1498 ZZZ= 0.8207 XYY= -3.3583 XXY= 2.3191 XXZ= -0.0510 XZZ= 3.6214 YZZ= 1.3297 YYZ= -0.2344 XYZ= -0.5868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0593 YYYY= -167.9481 ZZZZ= -45.6279 XXXY= -8.5922 XXXZ= -2.7892 YYYX= -5.3821 YYYZ= 1.4243 ZZZX= 1.1657 ZZZY= -0.8991 XXYY= -79.4701 XXZZ= -60.6772 YYZZ= -33.6007 XXYZ= -0.3856 YYXZ= 0.3803 ZZXY= -1.2376 N-N= 1.530097533851D+02 E-N=-1.613197537346D+03 KE= 5.509535949946D+02 Exact polarizability: 62.134 2.421 48.811 0.036 -0.159 36.690 Approx polarizability: 91.969 11.439 79.079 -0.049 -0.127 54.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021002 -0.000411093 -0.001092173 2 6 -0.000235449 0.000167237 0.001124607 3 16 -0.000018312 -0.000126873 -0.000137360 4 1 0.000075914 0.000024773 -0.000007174 5 8 0.000101956 0.000341338 -0.000277207 6 1 0.000106380 -0.000027016 0.000190181 7 1 -0.000213214 0.000309301 0.000051257 8 1 0.000203727 -0.000277667 0.000147871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124607 RMS 0.000370154 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9995239819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000002 0.000111 0.000000 Rot= 1.000000 -0.000005 -0.000002 -0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122424729 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36513971D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.45D+01 4.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.70D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.09D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 9.94D-06 4.96D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.64D-08 2.23D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.10D-11 7.72D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.22D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.86987 -19.13766 -10.30210 -10.19638 -7.95709 Alpha occ. eigenvalues -- -5.92051 -5.91663 -5.91204 -1.07720 -0.79738 Alpha occ. eigenvalues -- -0.74318 -0.55909 -0.48719 -0.46907 -0.46599 Alpha occ. eigenvalues -- -0.41067 -0.39454 -0.39107 -0.28039 -0.27714 Alpha virt. eigenvalues -- -0.03914 -0.01350 -0.00205 0.01806 0.04206 Alpha virt. eigenvalues -- 0.04302 0.04565 0.06787 0.07083 0.08196 Alpha virt. eigenvalues -- 0.09560 0.09765 0.11594 0.12372 0.14374 Alpha virt. eigenvalues -- 0.15066 0.18277 0.21798 0.22961 0.24937 Alpha virt. eigenvalues -- 0.26792 0.27701 0.28763 0.31606 0.31687 Alpha virt. eigenvalues -- 0.34047 0.36143 0.37343 0.38466 0.39876 Alpha virt. eigenvalues -- 0.42176 0.43396 0.44970 0.51585 0.54987 Alpha virt. eigenvalues -- 0.55639 0.58802 0.59369 0.63137 0.65530 Alpha virt. eigenvalues -- 0.68816 0.72034 0.74718 0.76662 0.78049 Alpha virt. eigenvalues -- 0.84407 0.88155 0.95385 1.01364 1.03268 Alpha virt. eigenvalues -- 1.04123 1.10876 1.13715 1.16711 1.17698 Alpha virt. eigenvalues -- 1.24319 1.34385 1.38530 1.43532 1.45834 Alpha virt. eigenvalues -- 1.57186 1.59766 1.60892 1.67094 1.69102 Alpha virt. eigenvalues -- 1.74470 1.79565 1.81188 1.85418 1.91992 Alpha virt. eigenvalues -- 1.99051 2.02352 2.15679 2.16410 2.18823 Alpha virt. eigenvalues -- 2.21276 2.24074 2.27004 2.29447 2.32063 Alpha virt. eigenvalues -- 2.37784 2.40446 2.49736 2.57682 2.61563 Alpha virt. eigenvalues -- 2.64408 2.69691 2.76437 2.80532 3.04786 Alpha virt. eigenvalues -- 3.12323 3.18160 3.25939 3.29197 3.32911 Alpha virt. eigenvalues -- 3.37781 3.42124 3.44280 3.54898 3.67882 Alpha virt. eigenvalues -- 3.80657 4.18087 4.22459 4.32429 5.04107 Alpha virt. eigenvalues -- 5.18537 5.93998 6.77811 6.80319 7.01173 Alpha virt. eigenvalues -- 7.16741 7.19207 7.94484 17.29000 17.39342 Alpha virt. eigenvalues -- 17.57525 23.88201 23.96496 49.96030 189.09615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283692 0.193702 -0.061173 0.010765 -0.097616 0.429240 2 C 0.193702 4.841265 0.204542 -0.022884 0.448869 -0.057443 3 S -0.061173 0.204542 15.785249 0.291650 -0.111807 0.003123 4 H 0.010765 -0.022884 0.291650 0.597118 -0.001999 -0.000258 5 O -0.097616 0.448869 -0.111807 -0.001999 8.122141 0.005908 6 H 0.429240 -0.057443 0.003123 -0.000258 0.005908 0.515451 7 H 0.396437 -0.024732 -0.006411 -0.000104 -0.000406 -0.021495 8 H 0.384193 -0.030540 0.008235 0.000386 0.003978 -0.024726 7 8 1 C 0.396437 0.384193 2 C -0.024732 -0.030540 3 S -0.006411 0.008235 4 H -0.000104 0.000386 5 O -0.000406 0.003978 6 H -0.021495 -0.024726 7 H 0.525335 -0.026703 8 H -0.026703 0.544291 Mulliken charges: 1 1 C -0.539238 2 C 0.447220 3 S -0.113408 4 H 0.125327 5 O -0.369067 6 H 0.150199 7 H 0.158080 8 H 0.140887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090072 2 C 0.447220 3 S 0.011919 5 O -0.369067 APT charges: 1 1 C -0.098331 2 C 1.062619 3 S -0.330997 4 H 0.057031 5 O -0.772612 6 H 0.023868 7 H 0.032357 8 H 0.026064 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016042 2 C 1.062619 3 S -0.273966 5 O -0.772612 Electronic spatial extent (au): = 380.9648 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0473 Y= -1.8495 Z= 0.0807 Tot= 1.8519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6716 YY= -33.7009 ZZ= -32.2751 XY= -5.1099 XZ= -0.0806 YZ= 0.0892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2109 YY= -1.8183 ZZ= -0.3926 XY= -5.1099 XZ= -0.0806 YZ= 0.0892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1931 YYY= -2.2009 ZZZ= 0.8166 XYY= -3.3362 XXY= 2.3372 XXZ= -0.0546 XZZ= 3.6317 YZZ= 1.3317 YYZ= -0.2715 XYZ= -0.5745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1770 YYYY= -167.8301 ZZZZ= -45.6300 XXXY= -8.5735 XXXZ= -2.7252 YYYX= -5.4819 YYYZ= 1.4782 ZZZX= 1.1833 ZZZY= -0.9104 XXYY= -79.4953 XXZZ= -60.6969 YYZZ= -33.6170 XXYZ= -0.3719 YYXZ= 0.3363 ZZXY= -1.2452 N-N= 1.529995239819D+02 E-N=-1.613177856222D+03 KE= 5.509533661499D+02 Exact polarizability: 62.153 2.436 48.817 0.038 -0.159 36.697 Approx polarizability: 91.999 11.443 79.114 -0.046 -0.148 54.258 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001310153 0.000261726 -0.000033135 2 6 -0.002036465 0.000470796 0.000036165 3 16 0.000233276 -0.000069351 -0.000007831 4 1 0.000085783 0.000029438 -0.000006073 5 8 0.000485401 -0.000223016 0.000005548 6 1 0.000223526 -0.000417979 -0.000049292 7 1 -0.000115421 -0.000143947 -0.000024959 8 1 -0.000186253 0.000092332 0.000079576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036465 RMS 0.000533092 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9932072948 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.19D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000002 -0.000111 -0.000000 Rot= 1.000000 0.000005 0.000002 0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122424750 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36195158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.19D-03 1.09D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.10D-05 6.20D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 2.04D-08 2.12D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.74D-11 7.73D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 3.02D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87056 -19.13727 -10.30192 -10.19612 -7.95779 Alpha occ. eigenvalues -- -5.92121 -5.91733 -5.91273 -1.07679 -0.79736 Alpha occ. eigenvalues -- -0.74299 -0.55906 -0.48656 -0.46830 -0.46561 Alpha occ. eigenvalues -- -0.41092 -0.39477 -0.39089 -0.28091 -0.27702 Alpha virt. eigenvalues -- -0.03892 -0.01381 -0.00206 0.01805 0.04210 Alpha virt. eigenvalues -- 0.04304 0.04555 0.06795 0.07086 0.08196 Alpha virt. eigenvalues -- 0.09581 0.09781 0.11588 0.12381 0.14380 Alpha virt. eigenvalues -- 0.15068 0.18294 0.21687 0.22964 0.24962 Alpha virt. eigenvalues -- 0.26806 0.27704 0.28706 0.31571 0.31697 Alpha virt. eigenvalues -- 0.34035 0.36098 0.37309 0.38433 0.39904 Alpha virt. eigenvalues -- 0.42231 0.43425 0.45119 0.51450 0.54935 Alpha virt. eigenvalues -- 0.55616 0.58828 0.59416 0.63182 0.65519 Alpha virt. eigenvalues -- 0.68831 0.72038 0.74745 0.76729 0.78014 Alpha virt. eigenvalues -- 0.84458 0.88089 0.95386 1.01309 1.03194 Alpha virt. eigenvalues -- 1.04120 1.10848 1.13613 1.16859 1.17700 Alpha virt. eigenvalues -- 1.24321 1.34382 1.38738 1.43436 1.45780 Alpha virt. eigenvalues -- 1.57173 1.59736 1.60836 1.67122 1.69014 Alpha virt. eigenvalues -- 1.74547 1.79456 1.81107 1.85543 1.91820 Alpha virt. eigenvalues -- 1.99103 2.02433 2.15724 2.16350 2.18581 Alpha virt. eigenvalues -- 2.21328 2.24059 2.26913 2.29447 2.32031 Alpha virt. eigenvalues -- 2.37909 2.40379 2.49767 2.57825 2.61678 Alpha virt. eigenvalues -- 2.64298 2.69678 2.76274 2.80487 3.04661 Alpha virt. eigenvalues -- 3.12408 3.18200 3.25715 3.29235 3.32992 Alpha virt. eigenvalues -- 3.37747 3.41900 3.44303 3.54894 3.68051 Alpha virt. eigenvalues -- 3.80538 4.18060 4.22405 4.31659 5.04126 Alpha virt. eigenvalues -- 5.18543 5.93867 6.77823 6.80365 7.01146 Alpha virt. eigenvalues -- 7.16729 7.19225 7.94640 17.28943 17.39289 Alpha virt. eigenvalues -- 17.57540 23.88021 23.96427 49.96040 189.09745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279487 0.199720 -0.062369 0.010619 -0.100083 0.428947 2 C 0.199720 4.840217 0.202851 -0.023258 0.448750 -0.055593 3 S -0.062369 0.202851 15.784368 0.292082 -0.110963 0.002811 4 H 0.010619 -0.023258 0.292082 0.596654 -0.001833 -0.000254 5 O -0.100083 0.448750 -0.110963 -0.001833 8.123514 0.005634 6 H 0.428947 -0.055593 0.002811 -0.000254 0.005634 0.515323 7 H 0.396522 -0.024764 -0.006369 -0.000106 -0.000364 -0.021514 8 H 0.384335 -0.031911 0.008760 0.000389 0.004143 -0.024865 7 8 1 C 0.396522 0.384335 2 C -0.024764 -0.031911 3 S -0.006369 0.008760 4 H -0.000106 0.000389 5 O -0.000364 0.004143 6 H -0.021514 -0.024865 7 H 0.525926 -0.026967 8 H -0.026967 0.545808 Mulliken charges: 1 1 C -0.537179 2 C 0.443988 3 S -0.111170 4 H 0.125705 5 O -0.368798 6 H 0.149511 7 H 0.157635 8 H 0.140308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089725 2 C 0.443988 3 S 0.014535 5 O -0.368798 APT charges: 1 1 C -0.095983 2 C 1.059502 3 S -0.328097 4 H 0.057472 5 O -0.772681 6 H 0.024197 7 H 0.031323 8 H 0.024266 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016198 2 C 1.059502 3 S -0.270624 5 O -0.772681 Electronic spatial extent (au): = 381.0503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0097 Y= -1.8495 Z= 0.0803 Tot= 1.8513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6468 YY= -33.7228 ZZ= -32.2770 XY= -5.0976 XZ= -0.0878 YZ= 0.0844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2354 YY= -1.8406 ZZ= -0.3948 XY= -5.0976 XZ= -0.0878 YZ= 0.0844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2358 YYY= -2.1503 ZZZ= 0.8115 XYY= -3.3918 XXY= 2.2990 XXZ= -0.0883 XZZ= 3.5831 YZZ= 1.3441 YYZ= -0.2503 XYZ= -0.5689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8694 YYYY= -168.0883 ZZZZ= -45.6115 XXXY= -8.5452 XXXZ= -2.8097 YYYX= -5.3019 YYYZ= 1.4264 ZZZX= 1.1731 ZZZY= -0.9118 XXYY= -79.4939 XXZZ= -60.7072 YYZZ= -33.6440 XXYZ= -0.3363 YYXZ= 0.3549 ZZXY= -1.1927 N-N= 1.529932072948D+02 E-N=-1.613160740563D+03 KE= 5.509503653800D+02 Exact polarizability: 62.099 2.406 48.829 0.028 -0.160 36.692 Approx polarizability: 91.883 11.436 79.090 -0.039 -0.137 54.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001298040 -0.000271341 0.000033144 2 6 0.002034154 -0.000456576 -0.000036012 3 16 -0.000238355 0.000068888 0.000008108 4 1 -0.000086293 -0.000029751 0.000006440 5 8 -0.000486963 0.000219538 -0.000005448 6 1 -0.000229416 0.000412268 0.000051445 7 1 0.000116080 0.000145439 0.000020578 8 1 0.000188834 -0.000088465 -0.000078256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034154 RMS 0.000531211 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9934235960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000207 0.000242 -0.000047 Rot= 1.000000 -0.000012 -0.000011 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122420409 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36403078D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.66D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.14D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.06D-05 5.83D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.89D-08 2.09D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.48D-11 7.19D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.69D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87023 -19.13744 -10.30191 -10.19635 -7.95746 Alpha occ. eigenvalues -- -5.92087 -5.91700 -5.91240 -1.07695 -0.79733 Alpha occ. eigenvalues -- -0.74304 -0.55854 -0.48690 -0.46907 -0.46540 Alpha occ. eigenvalues -- -0.41100 -0.39458 -0.39123 -0.28068 -0.27696 Alpha virt. eigenvalues -- -0.03884 -0.01370 -0.00203 0.01815 0.04204 Alpha virt. eigenvalues -- 0.04300 0.04558 0.06790 0.07082 0.08189 Alpha virt. eigenvalues -- 0.09564 0.09766 0.11591 0.12372 0.14354 Alpha virt. eigenvalues -- 0.15065 0.18294 0.21700 0.22964 0.24948 Alpha virt. eigenvalues -- 0.26804 0.27685 0.28729 0.31585 0.31696 Alpha virt. eigenvalues -- 0.34022 0.36115 0.37324 0.38444 0.39885 Alpha virt. eigenvalues -- 0.42187 0.43372 0.45039 0.51524 0.54947 Alpha virt. eigenvalues -- 0.55596 0.58854 0.59335 0.63167 0.65494 Alpha virt. eigenvalues -- 0.68867 0.72036 0.74725 0.76691 0.78035 Alpha virt. eigenvalues -- 0.84513 0.88098 0.95418 1.01442 1.03108 Alpha virt. eigenvalues -- 1.04103 1.10814 1.13655 1.16756 1.17679 Alpha virt. eigenvalues -- 1.24314 1.34336 1.38536 1.43305 1.45804 Alpha virt. eigenvalues -- 1.57142 1.59772 1.60868 1.67054 1.69061 Alpha virt. eigenvalues -- 1.74537 1.79602 1.81154 1.85207 1.91939 Alpha virt. eigenvalues -- 1.99102 2.02403 2.15793 2.16396 2.18679 Alpha virt. eigenvalues -- 2.21315 2.24057 2.26967 2.29409 2.31873 Alpha virt. eigenvalues -- 2.37430 2.40210 2.49666 2.57738 2.61518 Alpha virt. eigenvalues -- 2.64320 2.69703 2.76448 2.80391 3.04522 Alpha virt. eigenvalues -- 3.12423 3.18256 3.25933 3.29405 3.33168 Alpha virt. eigenvalues -- 3.37774 3.42000 3.44425 3.54926 3.68043 Alpha virt. eigenvalues -- 3.80589 4.18104 4.22492 4.31695 5.04121 Alpha virt. eigenvalues -- 5.18533 5.93888 6.77812 6.80336 7.01152 Alpha virt. eigenvalues -- 7.16723 7.19213 7.94527 17.28970 17.39315 Alpha virt. eigenvalues -- 17.57532 23.88067 23.96363 49.96016 189.09646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280326 0.196850 -0.061539 0.010616 -0.098794 0.429160 2 C 0.196850 4.843064 0.202752 -0.023011 0.448530 -0.056954 3 S -0.061539 0.202752 15.785314 0.291909 -0.111239 0.003053 4 H 0.010616 -0.023011 0.291909 0.596856 -0.001923 -0.000258 5 O -0.098794 0.448530 -0.111239 -0.001923 8.122923 0.005879 6 H 0.429160 -0.056954 0.003053 -0.000258 0.005879 0.515358 7 H 0.396811 -0.025262 -0.006448 -0.000107 -0.000389 -0.021218 8 H 0.384394 -0.031503 0.008496 0.000389 0.004055 -0.024761 7 8 1 C 0.396811 0.384394 2 C -0.025262 -0.031503 3 S -0.006448 0.008496 4 H -0.000107 0.000389 5 O -0.000389 0.004055 6 H -0.021218 -0.024761 7 H 0.525247 -0.026608 8 H -0.026608 0.545149 Mulliken charges: 1 1 C -0.537825 2 C 0.445533 3 S -0.112298 4 H 0.125528 5 O -0.369043 6 H 0.149741 7 H 0.157974 8 H 0.140389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089720 2 C 0.445533 3 S 0.013230 5 O -0.369043 APT charges: 1 1 C -0.096420 2 C 1.059990 3 S -0.329870 4 H 0.057244 5 O -0.772872 6 H 0.024443 7 H 0.032057 8 H 0.025428 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014492 2 C 1.059990 3 S -0.272626 5 O -0.772872 Electronic spatial extent (au): = 380.9633 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0239 Y= -1.8443 Z= 0.0792 Tot= 1.8461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6785 YY= -33.7333 ZZ= -32.2633 XY= -5.0797 XZ= -0.0891 YZ= 0.0895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2132 YY= -1.8416 ZZ= -0.3716 XY= -5.0797 XZ= -0.0891 YZ= 0.0895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2542 YYY= -2.1409 ZZZ= 0.8223 XYY= -3.4148 XXY= 2.3750 XXZ= -0.0897 XZZ= 3.6236 YZZ= 1.3240 YYZ= -0.2682 XYZ= -0.5678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1351 YYYY= -168.0433 ZZZZ= -45.6202 XXXY= -8.4389 XXXZ= -2.8054 YYYX= -5.3214 YYYZ= 1.4618 ZZZX= 1.1892 ZZZY= -0.9175 XXYY= -79.5916 XXZZ= -60.6841 YYZZ= -33.6253 XXYZ= -0.3446 YYXZ= 0.3383 ZZXY= -1.2305 N-N= 1.529934235960D+02 E-N=-1.613163360754D+03 KE= 5.509510416923D+02 Exact polarizability: 62.133 2.427 48.812 0.024 -0.156 36.706 Approx polarizability: 91.950 11.443 79.071 -0.052 -0.133 54.258 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422925 0.001563282 -0.000222424 2 6 0.000323748 -0.000128695 -0.000081035 3 16 -0.000052775 0.000039886 0.000013733 4 1 -0.000029658 -0.000009348 0.000002345 5 8 -0.000073077 -0.000042623 0.000011743 6 1 0.000239282 -0.000553742 0.000293903 7 1 0.000522462 -0.000509579 -0.000296969 8 1 0.000492944 -0.000359181 0.000278705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563282 RMS 0.000507428 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9991617516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000207 -0.000242 0.000047 Rot= 1.000000 0.000012 0.000011 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122420367 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36291914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.71D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.02D-05 5.43D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.77D-08 2.22D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.34D-11 7.91D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.53D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87020 -19.13750 -10.30211 -10.19616 -7.95743 Alpha occ. eigenvalues -- -5.92084 -5.91697 -5.91237 -1.07705 -0.79740 Alpha occ. eigenvalues -- -0.74314 -0.55962 -0.48685 -0.46833 -0.46616 Alpha occ. eigenvalues -- -0.41058 -0.39473 -0.39072 -0.28062 -0.27721 Alpha virt. eigenvalues -- -0.03921 -0.01361 -0.00208 0.01796 0.04212 Alpha virt. eigenvalues -- 0.04306 0.04561 0.06791 0.07086 0.08202 Alpha virt. eigenvalues -- 0.09576 0.09780 0.11591 0.12381 0.14400 Alpha virt. eigenvalues -- 0.15069 0.18277 0.21785 0.22958 0.24951 Alpha virt. eigenvalues -- 0.26793 0.27719 0.28740 0.31592 0.31688 Alpha virt. eigenvalues -- 0.34060 0.36126 0.37328 0.38455 0.39896 Alpha virt. eigenvalues -- 0.42221 0.43449 0.45052 0.51511 0.54974 Alpha virt. eigenvalues -- 0.55658 0.58780 0.59445 0.63154 0.65552 Alpha virt. eigenvalues -- 0.68780 0.72035 0.74738 0.76700 0.78028 Alpha virt. eigenvalues -- 0.84352 0.88147 0.95352 1.01227 1.03352 Alpha virt. eigenvalues -- 1.04140 1.10910 1.13676 1.16815 1.17720 Alpha virt. eigenvalues -- 1.24327 1.34434 1.38734 1.43658 1.45811 Alpha virt. eigenvalues -- 1.57220 1.59730 1.60860 1.67164 1.69057 Alpha virt. eigenvalues -- 1.74487 1.79421 1.81143 1.85760 1.91875 Alpha virt. eigenvalues -- 1.99055 2.02383 2.15599 2.16361 2.18720 Alpha virt. eigenvalues -- 2.21283 2.24071 2.26952 2.29482 2.32228 Alpha virt. eigenvalues -- 2.38201 2.40657 2.49845 2.57769 2.61733 Alpha virt. eigenvalues -- 2.64381 2.69664 2.76262 2.80627 3.04924 Alpha virt. eigenvalues -- 3.12316 3.18103 3.25724 3.29024 3.32740 Alpha virt. eigenvalues -- 3.37753 3.42024 3.44160 3.54868 3.67894 Alpha virt. eigenvalues -- 3.80604 4.18033 4.22372 4.32393 5.04111 Alpha virt. eigenvalues -- 5.18548 5.93979 6.77821 6.80347 7.01166 Alpha virt. eigenvalues -- 7.16748 7.19220 7.94596 17.28973 17.39316 Alpha virt. eigenvalues -- 17.57534 23.88158 23.96551 49.96054 189.09714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282836 0.196599 -0.062003 0.010769 -0.098906 0.429022 2 C 0.196599 4.838366 0.204666 -0.023129 0.449101 -0.056071 3 S -0.062003 0.204666 15.784274 0.291822 -0.111531 0.002878 4 H 0.010769 -0.023129 0.291822 0.596916 -0.001910 -0.000254 5 O -0.098906 0.449101 -0.111531 -0.001910 8.122724 0.005662 6 H 0.429022 -0.056071 0.002878 -0.000254 0.005662 0.515425 7 H 0.396130 -0.024233 -0.006330 -0.000103 -0.000381 -0.021796 8 H 0.384128 -0.030943 0.008496 0.000386 0.004064 -0.024835 7 8 1 C 0.396130 0.384128 2 C -0.024233 -0.030943 3 S -0.006330 0.008496 4 H -0.000103 0.000386 5 O -0.000381 0.004064 6 H -0.021796 -0.024835 7 H 0.526033 -0.027065 8 H -0.027065 0.544956 Mulliken charges: 1 1 C -0.538576 2 C 0.445644 3 S -0.112274 4 H 0.125503 5 O -0.368824 6 H 0.149970 7 H 0.157745 8 H 0.140812 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090050 2 C 0.445644 3 S 0.013230 5 O -0.368824 APT charges: 1 1 C -0.097935 2 C 1.062122 3 S -0.329224 4 H 0.057266 5 O -0.772426 6 H 0.023639 7 H 0.031645 8 H 0.024913 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017738 2 C 1.062122 3 S -0.271958 5 O -0.772426 Electronic spatial extent (au): = 381.0522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0330 Y= -1.8547 Z= 0.0819 Tot= 1.8568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6399 YY= -33.6905 ZZ= -32.2890 XY= -5.1278 XZ= -0.0792 YZ= 0.0840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2332 YY= -1.8173 ZZ= -0.4159 XY= -5.1278 XZ= -0.0792 YZ= 0.0840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1754 YYY= -2.2099 ZZZ= 0.8057 XYY= -3.3132 XXY= 2.2612 XXZ= -0.0532 XZZ= 3.5908 YZZ= 1.3521 YYZ= -0.2535 XYZ= -0.5758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9122 YYYY= -167.8761 ZZZZ= -45.6219 XXXY= -8.6797 XXXZ= -2.7291 YYYX= -5.4622 YYYZ= 1.4426 ZZZX= 1.1671 ZZZY= -0.9045 XXYY= -79.3972 XXZZ= -60.7207 YYZZ= -33.6363 XXYZ= -0.3639 YYXZ= 0.3532 ZZXY= -1.2068 N-N= 1.529991617516D+02 E-N=-1.613174850375D+03 KE= 5.509525991650D+02 Exact polarizability: 62.119 2.413 48.835 0.043 -0.163 36.681 Approx polarizability: 91.931 11.434 79.135 -0.032 -0.152 54.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001442251 -0.001586908 0.000224703 2 6 -0.000328966 0.000135107 0.000081225 3 16 0.000051990 -0.000039476 -0.000013330 4 1 0.000029827 0.000009154 -0.000001968 5 8 0.000073153 0.000043359 -0.000011754 6 1 -0.000251315 0.000552628 -0.000289887 7 1 -0.000526086 0.000516059 0.000283659 8 1 -0.000490854 0.000370077 -0.000272650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586908 RMS 0.000513285 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9906006295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000144 -0.000119 0.000008 Rot= 1.000000 0.000004 0.000002 0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122418930 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36293899D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.11D-03 1.05D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.02D-05 5.35D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.77D-08 2.24D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.32D-11 8.14D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.51D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87020 -19.13750 -10.30206 -10.19631 -7.95743 Alpha occ. eigenvalues -- -5.92084 -5.91697 -5.91237 -1.07688 -0.79738 Alpha occ. eigenvalues -- -0.74312 -0.55906 -0.48714 -0.46855 -0.46578 Alpha occ. eigenvalues -- -0.41085 -0.39464 -0.39083 -0.28063 -0.27713 Alpha virt. eigenvalues -- -0.03911 -0.01370 -0.00206 0.01807 0.04206 Alpha virt. eigenvalues -- 0.04314 0.04561 0.06785 0.07091 0.08194 Alpha virt. eigenvalues -- 0.09554 0.09778 0.11594 0.12383 0.14357 Alpha virt. eigenvalues -- 0.15069 0.18288 0.21740 0.22966 0.24933 Alpha virt. eigenvalues -- 0.26805 0.27717 0.28741 0.31588 0.31684 Alpha virt. eigenvalues -- 0.34047 0.36110 0.37330 0.38441 0.39891 Alpha virt. eigenvalues -- 0.42190 0.43407 0.45013 0.51530 0.54972 Alpha virt. eigenvalues -- 0.55642 0.58798 0.59350 0.63135 0.65614 Alpha virt. eigenvalues -- 0.68830 0.72041 0.74734 0.76681 0.78019 Alpha virt. eigenvalues -- 0.84407 0.88132 0.95358 1.01330 1.03193 Alpha virt. eigenvalues -- 1.04149 1.10891 1.13689 1.16722 1.17703 Alpha virt. eigenvalues -- 1.24322 1.34339 1.38835 1.43394 1.45810 Alpha virt. eigenvalues -- 1.57137 1.59745 1.60866 1.67090 1.69048 Alpha virt. eigenvalues -- 1.74671 1.79462 1.81138 1.85219 1.92019 Alpha virt. eigenvalues -- 1.99114 2.02435 2.15708 2.16403 2.18631 Alpha virt. eigenvalues -- 2.21305 2.24027 2.26981 2.29424 2.31969 Alpha virt. eigenvalues -- 2.37895 2.40459 2.49682 2.57722 2.61853 Alpha virt. eigenvalues -- 2.64163 2.69665 2.76342 2.80542 3.04890 Alpha virt. eigenvalues -- 3.12313 3.18067 3.25810 3.29184 3.32941 Alpha virt. eigenvalues -- 3.37764 3.42018 3.44348 3.54902 3.67906 Alpha virt. eigenvalues -- 3.80596 4.17927 4.22566 4.32111 5.04106 Alpha virt. eigenvalues -- 5.18527 5.93879 6.77814 6.80347 7.01152 Alpha virt. eigenvalues -- 7.16725 7.19209 7.94569 17.28973 17.39308 Alpha virt. eigenvalues -- 17.57535 23.88075 23.96436 49.96018 189.09692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284001 0.195443 -0.061448 0.010569 -0.099208 0.428890 2 C 0.195443 4.841212 0.203325 -0.023059 0.449360 -0.056657 3 S -0.061448 0.203325 15.784745 0.291952 -0.111405 0.003055 4 H 0.010569 -0.023059 0.291952 0.596900 -0.001888 -0.000257 5 O -0.099208 0.449360 -0.111405 -0.001888 8.122749 0.005888 6 H 0.428890 -0.056657 0.003055 -0.000257 0.005888 0.515064 7 H 0.396122 -0.024452 -0.006401 -0.000106 -0.000404 -0.020884 8 H 0.384362 -0.031185 0.008376 0.000391 0.004048 -0.024704 7 8 1 C 0.396122 0.384362 2 C -0.024452 -0.031185 3 S -0.006401 0.008376 4 H -0.000106 0.000391 5 O -0.000404 0.004048 6 H -0.020884 -0.024704 7 H 0.525742 -0.027598 8 H -0.027598 0.545345 Mulliken charges: 1 1 C -0.538730 2 C 0.446014 3 S -0.112199 4 H 0.125499 5 O -0.369140 6 H 0.149606 7 H 0.157983 8 H 0.140967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090174 2 C 0.446014 3 S 0.013300 5 O -0.369140 APT charges: 1 1 C -0.097231 2 C 1.060976 3 S -0.329638 4 H 0.057239 5 O -0.772531 6 H 0.024594 7 H 0.031780 8 H 0.024811 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016046 2 C 1.060976 3 S -0.272399 5 O -0.772531 Electronic spatial extent (au): = 381.0112 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0261 Y= -1.8550 Z= 0.0802 Tot= 1.8569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6771 YY= -33.6919 ZZ= -32.2841 XY= -5.1026 XZ= -0.0981 YZ= 0.0727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2073 YY= -1.8075 ZZ= -0.3997 XY= -5.1026 XZ= -0.0981 YZ= 0.0727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2600 YYY= -2.2337 ZZZ= 0.8120 XYY= -3.3460 XXY= 2.3434 XXZ= -0.1190 XZZ= 3.5986 YZZ= 1.3450 YYZ= -0.2284 XYZ= -0.5768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1280 YYYY= -167.8924 ZZZZ= -45.6235 XXXY= -8.4907 XXXZ= -2.8635 YYYX= -5.4674 YYYZ= 1.4108 ZZZX= 1.1752 ZZZY= -0.9119 XXYY= -79.5057 XXZZ= -60.7122 YYZZ= -33.6448 XXYZ= -0.3359 YYXZ= 0.3793 ZZXY= -1.2112 N-N= 1.529906006295D+02 E-N=-1.613156833074D+03 KE= 5.509507947441D+02 Exact polarizability: 62.095 2.427 48.864 0.025 -0.172 36.683 Approx polarizability: 91.895 11.457 79.199 -0.070 -0.172 54.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650309 -0.000617503 0.000039929 2 6 -0.000315288 0.000259675 0.000075870 3 16 0.000050143 0.000029721 -0.000012461 4 1 -0.000003245 -0.000001941 0.000014381 5 8 -0.000034771 -0.000458599 -0.000047614 6 1 0.000285116 -0.000413567 0.000476914 7 1 0.000738188 0.000748354 0.000135841 8 1 -0.000069834 0.000453860 -0.000682859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748354 RMS 0.000380587 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0019274044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000144 0.000119 -0.000008 Rot= 1.000000 -0.000004 -0.000002 -0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122418944 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36420105D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.17D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.15D-03 1.10D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.06D-05 5.88D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.90D-08 2.04D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.51D-11 7.11D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.71D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87023 -19.13743 -10.30195 -10.19620 -7.95746 Alpha occ. eigenvalues -- -5.92087 -5.91700 -5.91240 -1.07712 -0.79734 Alpha occ. eigenvalues -- -0.74306 -0.55910 -0.48665 -0.46881 -0.46580 Alpha occ. eigenvalues -- -0.41075 -0.39468 -0.39109 -0.28067 -0.27704 Alpha virt. eigenvalues -- -0.03895 -0.01360 -0.00205 0.01804 0.04210 Alpha virt. eigenvalues -- 0.04292 0.04560 0.06797 0.07078 0.08197 Alpha virt. eigenvalues -- 0.09585 0.09768 0.11589 0.12370 0.14397 Alpha virt. eigenvalues -- 0.15065 0.18284 0.21746 0.22957 0.24964 Alpha virt. eigenvalues -- 0.26792 0.27687 0.28728 0.31590 0.31700 Alpha virt. eigenvalues -- 0.34036 0.36128 0.37321 0.38458 0.39894 Alpha virt. eigenvalues -- 0.42218 0.43418 0.45078 0.51505 0.54949 Alpha virt. eigenvalues -- 0.55613 0.58833 0.59431 0.63189 0.65432 Alpha virt. eigenvalues -- 0.68818 0.72031 0.74729 0.76709 0.78043 Alpha virt. eigenvalues -- 0.84460 0.88113 0.95415 1.01338 1.03262 Alpha virt. eigenvalues -- 1.04097 1.10833 1.13637 1.16847 1.17698 Alpha virt. eigenvalues -- 1.24317 1.34428 1.38431 1.43597 1.45805 Alpha virt. eigenvalues -- 1.57226 1.59757 1.60862 1.67123 1.69071 Alpha virt. eigenvalues -- 1.74349 1.79561 1.81155 1.85745 1.91789 Alpha virt. eigenvalues -- 1.99044 2.02351 2.15693 2.16355 2.18771 Alpha virt. eigenvalues -- 2.21302 2.24106 2.26921 2.29469 2.32037 Alpha virt. eigenvalues -- 2.37846 2.40412 2.49825 2.57785 2.61391 Alpha virt. eigenvalues -- 2.64540 2.69703 2.76356 2.80488 3.04552 Alpha virt. eigenvalues -- 3.12419 3.18302 3.25844 3.29242 3.32953 Alpha virt. eigenvalues -- 3.37764 3.42006 3.44241 3.54891 3.68030 Alpha virt. eigenvalues -- 3.80597 4.18182 4.22316 4.31990 5.04127 Alpha virt. eigenvalues -- 5.18554 5.93989 6.77819 6.80337 7.01167 Alpha virt. eigenvalues -- 7.16746 7.19224 7.94556 17.28970 17.39323 Alpha virt. eigenvalues -- 17.57531 23.88149 23.96479 49.96052 189.09670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279109 0.198027 -0.062087 0.010816 -0.098486 0.429300 2 C 0.198027 4.840191 0.204096 -0.023080 0.448265 -0.056377 3 S -0.062087 0.204096 15.784856 0.291778 -0.111370 0.002877 4 H 0.010816 -0.023080 0.291778 0.596872 -0.001945 -0.000255 5 O -0.098486 0.448265 -0.111370 -0.001945 8.122908 0.005653 6 H 0.429300 -0.056377 0.002877 -0.000255 0.005653 0.515726 7 H 0.396791 -0.025022 -0.006373 -0.000104 -0.000366 -0.022132 8 H 0.384167 -0.031267 0.008615 0.000385 0.004072 -0.024890 7 8 1 C 0.396791 0.384167 2 C -0.025022 -0.031267 3 S -0.006373 0.008615 4 H -0.000104 0.000385 5 O -0.000366 0.004072 6 H -0.022132 -0.024890 7 H 0.525554 -0.026080 8 H -0.026080 0.544764 Mulliken charges: 1 1 C -0.537637 2 C 0.445167 3 S -0.112393 4 H 0.125532 5 O -0.368731 6 H 0.150098 7 H 0.157731 8 H 0.140234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089574 2 C 0.445167 3 S 0.013139 5 O -0.368731 APT charges: 1 1 C -0.097113 2 C 1.061129 3 S -0.329456 4 H 0.057270 5 O -0.772768 6 H 0.023482 7 H 0.031923 8 H 0.025534 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016175 2 C 1.061129 3 S -0.272186 5 O -0.772768 Electronic spatial extent (au): = 381.0042 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0309 Y= -1.8441 Z= 0.0808 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6412 YY= -33.7317 ZZ= -32.2681 XY= -5.1049 XZ= -0.0702 YZ= 0.1009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2392 YY= -1.8514 ZZ= -0.3878 XY= -5.1049 XZ= -0.0702 YZ= 0.1009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1691 YYY= -2.1174 ZZZ= 0.8157 XYY= -3.3822 XXY= 2.2930 XXZ= -0.0238 XZZ= 3.6160 YZZ= 1.3310 YYZ= -0.2931 XYZ= -0.5667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.9179 YYYY= -168.0262 ZZZZ= -45.6190 XXXY= -8.6276 XXXZ= -2.6707 YYYX= -5.3161 YYYZ= 1.4932 ZZZX= 1.1807 ZZZY= -0.9098 XXYY= -79.4842 XXZZ= -60.6922 YYZZ= -33.6167 XXYZ= -0.3724 YYXZ= 0.3121 ZZXY= -1.2263 N-N= 1.530019274044D+02 E-N=-1.613181288926D+03 KE= 5.509528481566D+02 Exact polarizability: 62.156 2.414 48.782 0.042 -0.148 36.705 Approx polarizability: 91.986 11.422 79.006 -0.015 -0.114 54.247 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652158 0.000609048 -0.000029075 2 6 0.000315286 -0.000261618 -0.000075699 3 16 -0.000050797 -0.000029468 0.000012762 4 1 0.000003458 0.000001697 -0.000013901 5 8 0.000035289 0.000460240 0.000047602 6 1 -0.000288468 0.000411054 -0.000477940 7 1 -0.000740005 -0.000742804 -0.000146906 8 1 0.000073079 -0.000448151 0.000683156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742804 RMS 0.000379927 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9960238337 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000034 0.000052 0.000185 Rot= 1.000000 0.000046 0.000040 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122418708 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36092650D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.74D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.06D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.80D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.83D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.39D-11 7.28D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.60D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87023 -19.13743 -10.30198 -10.19630 -7.95746 Alpha occ. eigenvalues -- -5.92088 -5.91701 -5.91241 -1.07693 -0.79738 Alpha occ. eigenvalues -- -0.74309 -0.55899 -0.48722 -0.46827 -0.46551 Alpha occ. eigenvalues -- -0.41156 -0.39465 -0.39060 -0.28066 -0.27707 Alpha virt. eigenvalues -- -0.03904 -0.01371 -0.00205 0.01808 0.04206 Alpha virt. eigenvalues -- 0.04303 0.04567 0.06781 0.07086 0.08199 Alpha virt. eigenvalues -- 0.09584 0.09776 0.11593 0.12358 0.14425 Alpha virt. eigenvalues -- 0.15067 0.18229 0.21738 0.22943 0.24940 Alpha virt. eigenvalues -- 0.26790 0.27696 0.28734 0.31588 0.31698 Alpha virt. eigenvalues -- 0.34055 0.36130 0.37340 0.38449 0.39861 Alpha virt. eigenvalues -- 0.42159 0.43431 0.45063 0.51546 0.54973 Alpha virt. eigenvalues -- 0.55629 0.58772 0.59430 0.63158 0.65506 Alpha virt. eigenvalues -- 0.68779 0.72072 0.74723 0.76678 0.78023 Alpha virt. eigenvalues -- 0.84490 0.88130 0.95361 1.01334 1.03292 Alpha virt. eigenvalues -- 1.04129 1.10785 1.13644 1.16662 1.17683 Alpha virt. eigenvalues -- 1.24341 1.34387 1.38647 1.43561 1.45804 Alpha virt. eigenvalues -- 1.57226 1.59755 1.60856 1.67026 1.69064 Alpha virt. eigenvalues -- 1.74545 1.79479 1.81128 1.85468 1.91860 Alpha virt. eigenvalues -- 1.99153 2.02441 2.15631 2.16354 2.18587 Alpha virt. eigenvalues -- 2.21374 2.24089 2.26912 2.28972 2.32201 Alpha virt. eigenvalues -- 2.38037 2.40537 2.49861 2.57708 2.61698 Alpha virt. eigenvalues -- 2.64287 2.69660 2.76310 2.80330 3.04699 Alpha virt. eigenvalues -- 3.12299 3.18233 3.25946 3.29261 3.33008 Alpha virt. eigenvalues -- 3.37756 3.42023 3.44289 3.54911 3.67995 Alpha virt. eigenvalues -- 3.80591 4.17994 4.22602 4.31906 5.04116 Alpha virt. eigenvalues -- 5.18541 5.93936 6.77816 6.80344 7.01144 Alpha virt. eigenvalues -- 7.16748 7.19218 7.94586 17.28969 17.39319 Alpha virt. eigenvalues -- 17.57540 23.88088 23.96422 49.96039 189.09705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281872 0.196637 -0.061571 0.010690 -0.098872 0.429181 2 C 0.196637 4.840695 0.203087 -0.023024 0.448746 -0.057018 3 S -0.061571 0.203087 15.785433 0.291921 -0.111373 0.003107 4 H 0.010690 -0.023024 0.291921 0.596744 -0.001921 -0.000255 5 O -0.098872 0.448746 -0.111373 -0.001921 8.123197 0.005920 6 H 0.429181 -0.057018 0.003107 -0.000255 0.005920 0.515020 7 H 0.396426 -0.024419 -0.006504 -0.000104 -0.000418 -0.021904 8 H 0.383972 -0.031349 0.008702 0.000387 0.004066 -0.023996 7 8 1 C 0.396426 0.383972 2 C -0.024419 -0.031349 3 S -0.006504 0.008702 4 H -0.000104 0.000387 5 O -0.000418 0.004066 6 H -0.021904 -0.023996 7 H 0.525995 -0.027033 8 H -0.027033 0.544885 Mulliken charges: 1 1 C -0.538334 2 C 0.446645 3 S -0.112802 4 H 0.125563 5 O -0.369345 6 H 0.149945 7 H 0.157961 8 H 0.140367 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090062 2 C 0.446645 3 S 0.012761 5 O -0.369345 APT charges: 1 1 C -0.097458 2 C 1.060942 3 S -0.329666 4 H 0.057384 5 O -0.772764 6 H 0.024508 7 H 0.031520 8 H 0.025536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015895 2 C 1.060942 3 S -0.272283 5 O -0.772764 Electronic spatial extent (au): = 381.0025 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0280 Y= -1.8493 Z= 0.0857 Tot= 1.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6470 YY= -33.7094 ZZ= -32.2934 XY= -5.0927 XZ= -0.0663 YZ= 0.0781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2362 YY= -1.8261 ZZ= -0.4101 XY= -5.0927 XZ= -0.0663 YZ= 0.0781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1613 YYY= -2.1976 ZZZ= 0.8101 XYY= -3.3847 XXY= 2.3435 XXZ= -0.0207 XZZ= 3.5799 YZZ= 1.3560 YYZ= -0.2474 XYZ= -0.5996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8567 YYYY= -167.9349 ZZZZ= -45.6112 XXXY= -8.5370 XXXZ= -2.6855 YYYX= -5.3884 YYYZ= 1.4431 ZZZX= 1.1613 ZZZY= -0.9003 XXYY= -79.5441 XXZZ= -60.7452 YYZZ= -33.6529 XXYZ= -0.4134 YYXZ= 0.3780 ZZXY= -1.1970 N-N= 1.529960238337D+02 E-N=-1.613168184366D+03 KE= 5.509512962199D+02 Exact polarizability: 62.143 2.424 48.832 0.060 -0.177 36.679 Approx polarizability: 91.974 11.447 79.126 -0.002 -0.167 54.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340314 0.000420672 0.000938858 2 6 0.000195942 0.000003725 0.000378609 3 16 -0.000034029 0.000002969 -0.000026116 4 1 -0.000002523 0.000002846 -0.000005608 5 8 -0.000045618 -0.000079715 -0.000056137 6 1 -0.000204278 -0.000600454 -0.000841782 7 1 -0.000401438 0.000205863 0.000157344 8 1 0.000832258 0.000044095 -0.000545168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938858 RMS 0.000392664 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9965166767 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000034 -0.000052 -0.000185 Rot= 1.000000 -0.000046 -0.000040 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122418677 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36564741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.61D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.48D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.83D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.43D-11 7.81D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.63D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87020 -19.13750 -10.30203 -10.19621 -7.95742 Alpha occ. eigenvalues -- -5.92084 -5.91696 -5.91236 -1.07706 -0.79735 Alpha occ. eigenvalues -- -0.74309 -0.55916 -0.48653 -0.46920 -0.46600 Alpha occ. eigenvalues -- -0.41001 -0.39468 -0.39134 -0.28064 -0.27710 Alpha virt. eigenvalues -- -0.03901 -0.01360 -0.00206 0.01803 0.04209 Alpha virt. eigenvalues -- 0.04303 0.04553 0.06800 0.07083 0.08193 Alpha virt. eigenvalues -- 0.09556 0.09769 0.11590 0.12395 0.14328 Alpha virt. eigenvalues -- 0.15067 0.18343 0.21749 0.22981 0.24957 Alpha virt. eigenvalues -- 0.26808 0.27709 0.28735 0.31589 0.31685 Alpha virt. eigenvalues -- 0.34026 0.36109 0.37312 0.38451 0.39920 Alpha virt. eigenvalues -- 0.42251 0.43391 0.45027 0.51488 0.54947 Alpha virt. eigenvalues -- 0.55629 0.58860 0.59355 0.63164 0.65537 Alpha virt. eigenvalues -- 0.68872 0.72001 0.74740 0.76712 0.78040 Alpha virt. eigenvalues -- 0.84373 0.88115 0.95411 1.01335 1.03170 Alpha virt. eigenvalues -- 1.04113 1.10930 1.13687 1.16894 1.17714 Alpha virt. eigenvalues -- 1.24298 1.34380 1.38629 1.43435 1.45811 Alpha virt. eigenvalues -- 1.57135 1.59747 1.60872 1.67189 1.69054 Alpha virt. eigenvalues -- 1.74483 1.79526 1.81173 1.85501 1.91951 Alpha virt. eigenvalues -- 1.99001 2.02346 2.15760 2.16406 2.18811 Alpha virt. eigenvalues -- 2.21229 2.24043 2.26977 2.29933 2.31916 Alpha virt. eigenvalues -- 2.37612 2.40319 2.49656 2.57790 2.61508 Alpha virt. eigenvalues -- 2.64460 2.69708 2.76386 2.80703 3.04742 Alpha virt. eigenvalues -- 3.12439 3.18130 3.25705 3.29173 3.32887 Alpha virt. eigenvalues -- 3.37770 3.42004 3.44293 3.54882 3.67943 Alpha virt. eigenvalues -- 3.80600 4.18147 4.22247 4.32192 5.04117 Alpha virt. eigenvalues -- 5.18539 5.93932 6.77818 6.80339 7.01175 Alpha virt. eigenvalues -- 7.16723 7.19214 7.94538 17.28973 17.39311 Alpha virt. eigenvalues -- 17.57526 23.88135 23.96495 49.96031 189.09656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281203 0.196875 -0.061975 0.010697 -0.098823 0.428969 2 C 0.196875 4.840677 0.204345 -0.023117 0.448881 -0.055993 3 S -0.061975 0.204345 15.784157 0.291809 -0.111404 0.002829 4 H 0.010697 -0.023117 0.291809 0.597027 -0.001912 -0.000256 5 O -0.098823 0.448881 -0.111404 -0.001912 8.122454 0.005620 6 H 0.428969 -0.055993 0.002829 -0.000256 0.005620 0.515786 7 H 0.396541 -0.025084 -0.006277 -0.000106 -0.000351 -0.021108 8 H 0.384550 -0.031102 0.008291 0.000389 0.004054 -0.025610 7 8 1 C 0.396541 0.384550 2 C -0.025084 -0.031102 3 S -0.006277 0.008291 4 H -0.000106 0.000389 5 O -0.000351 0.004054 6 H -0.021108 -0.025610 7 H 0.525274 -0.026638 8 H -0.026638 0.545236 Mulliken charges: 1 1 C -0.538037 2 C 0.444518 3 S -0.111776 4 H 0.125469 5 O -0.368518 6 H 0.149763 7 H 0.157750 8 H 0.140831 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089693 2 C 0.444518 3 S 0.013693 5 O -0.368518 APT charges: 1 1 C -0.096872 2 C 1.061147 3 S -0.329428 4 H 0.057126 5 O -0.772529 6 H 0.023581 7 H 0.032165 8 H 0.024811 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016316 2 C 1.061147 3 S -0.272302 5 O -0.772529 Electronic spatial extent (au): = 381.0129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0290 Y= -1.8498 Z= 0.0754 Tot= 1.8516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6714 YY= -33.7144 ZZ= -32.2587 XY= -5.1149 XZ= -0.1021 YZ= 0.0956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2101 YY= -1.8329 ZZ= -0.3772 XY= -5.1149 XZ= -0.1021 YZ= 0.0956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2684 YYY= -2.1530 ZZZ= 0.8179 XYY= -3.3434 XXY= 2.2927 XXZ= -0.1221 XZZ= 3.6350 YZZ= 1.3198 YYZ= -0.2742 XYZ= -0.5437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1921 YYYY= -167.9851 ZZZZ= -45.6307 XXXY= -8.5814 XXXZ= -2.8485 YYYX= -5.3948 YYYZ= 1.4610 ZZZX= 1.1950 ZZZY= -0.9219 XXYY= -79.4451 XXZZ= -60.6588 YYZZ= -33.6082 XXYZ= -0.2944 YYXZ= 0.3131 ZZXY= -1.2412 N-N= 1.529965166767D+02 E-N=-1.613169961472D+03 KE= 5.509523488257D+02 Exact polarizability: 62.108 2.417 48.814 0.008 -0.142 36.707 Approx polarizability: 91.907 11.432 79.078 -0.083 -0.117 54.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350382 -0.000426819 -0.000952424 2 6 -0.000196380 -0.000003340 -0.000378729 3 16 0.000033420 -0.000002185 0.000026361 4 1 0.000002516 -0.000003105 0.000006088 5 8 0.000045675 0.000080459 0.000055878 6 1 0.000193914 0.000599399 0.000848238 7 1 0.000401592 -0.000207175 -0.000158744 8 1 -0.000831119 -0.000037233 0.000553331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952424 RMS 0.000395375 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9425433585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.17D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000019 0.000006 -0.000004 Rot= 1.000000 -0.000001 -0.000001 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122412134 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36594790D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.59D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.83D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.18D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.17D-03 1.10D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.09D-05 6.06D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.96D-08 2.09D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.56D-11 7.38D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.79D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87066 -19.13709 -10.30225 -10.19637 -7.95788 Alpha occ. eigenvalues -- -5.92129 -5.91741 -5.91282 -1.07459 -0.79782 Alpha occ. eigenvalues -- -0.74343 -0.55936 -0.48669 -0.46845 -0.46513 Alpha occ. eigenvalues -- -0.41069 -0.39467 -0.39007 -0.28083 -0.27699 Alpha virt. eigenvalues -- -0.03979 -0.01374 -0.00209 0.01793 0.04209 Alpha virt. eigenvalues -- 0.04294 0.04547 0.06789 0.07080 0.08202 Alpha virt. eigenvalues -- 0.09566 0.09775 0.11593 0.12379 0.14370 Alpha virt. eigenvalues -- 0.15069 0.18283 0.21743 0.22959 0.24975 Alpha virt. eigenvalues -- 0.26795 0.27672 0.28735 0.31569 0.31688 Alpha virt. eigenvalues -- 0.34046 0.36110 0.37307 0.38445 0.39874 Alpha virt. eigenvalues -- 0.42198 0.43393 0.44984 0.51499 0.54921 Alpha virt. eigenvalues -- 0.55636 0.58810 0.59329 0.63094 0.65507 Alpha virt. eigenvalues -- 0.68810 0.72051 0.74630 0.76720 0.77995 Alpha virt. eigenvalues -- 0.84429 0.88101 0.95397 1.01351 1.03242 Alpha virt. eigenvalues -- 1.04130 1.10923 1.13757 1.16795 1.17765 Alpha virt. eigenvalues -- 1.24361 1.34313 1.38504 1.43440 1.45785 Alpha virt. eigenvalues -- 1.57134 1.59757 1.60853 1.67059 1.69027 Alpha virt. eigenvalues -- 1.74456 1.79462 1.81073 1.85482 1.91810 Alpha virt. eigenvalues -- 1.99012 2.02318 2.15680 2.16344 2.18632 Alpha virt. eigenvalues -- 2.21283 2.24038 2.26904 2.29420 2.32020 Alpha virt. eigenvalues -- 2.37865 2.40356 2.49582 2.57675 2.61574 Alpha virt. eigenvalues -- 2.64314 2.69677 2.76374 2.80463 3.04868 Alpha virt. eigenvalues -- 3.12387 3.18165 3.25794 3.29173 3.32796 Alpha virt. eigenvalues -- 3.37774 3.42083 3.44314 3.54853 3.67997 Alpha virt. eigenvalues -- 3.80341 4.18094 4.22426 4.32227 5.04067 Alpha virt. eigenvalues -- 5.18455 5.93295 6.77828 6.80344 7.01096 Alpha virt. eigenvalues -- 7.16638 7.19181 7.94528 17.28931 17.39284 Alpha virt. eigenvalues -- 17.57514 23.87555 23.96440 49.95866 189.09654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286103 0.194167 -0.062684 0.010630 -0.099251 0.429357 2 C 0.194167 4.839805 0.203761 -0.022980 0.450927 -0.056422 3 S -0.062684 0.203761 15.784682 0.292025 -0.111701 0.002885 4 H 0.010630 -0.022980 0.292025 0.596358 -0.001997 -0.000254 5 O -0.099251 0.450927 -0.111701 -0.001997 8.124531 0.005613 6 H 0.429357 -0.056422 0.002885 -0.000254 0.005613 0.514995 7 H 0.396444 -0.024845 -0.006430 -0.000105 -0.000429 -0.021518 8 H 0.383838 -0.031147 0.008562 0.000387 0.004093 -0.024833 7 8 1 C 0.396444 0.383838 2 C -0.024845 -0.031147 3 S -0.006430 0.008562 4 H -0.000105 0.000387 5 O -0.000429 0.004093 6 H -0.021518 -0.024833 7 H 0.525627 -0.026800 8 H -0.026800 0.545308 Mulliken charges: 1 1 C -0.538604 2 C 0.446733 3 S -0.111101 4 H 0.125934 5 O -0.371788 6 H 0.150177 7 H 0.158056 8 H 0.140592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089779 2 C 0.446733 3 S 0.014833 5 O -0.371788 APT charges: 1 1 C -0.097027 2 C 1.056050 3 S -0.327383 4 H 0.057647 5 O -0.771202 6 H 0.024570 7 H 0.032083 8 H 0.025262 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015112 2 C 1.056050 3 S -0.269736 5 O -0.771202 Electronic spatial extent (au): = 381.1086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0118 Y= -1.8714 Z= 0.0808 Tot= 1.8732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6320 YY= -33.7422 ZZ= -32.2757 XY= -5.1284 XZ= -0.0836 YZ= 0.0871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2513 YY= -1.8589 ZZ= -0.3924 XY= -5.1284 XZ= -0.0836 YZ= 0.0871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2650 YYY= -2.2343 ZZZ= 0.8158 XYY= -3.3921 XXY= 2.2844 XXZ= -0.0709 XZZ= 3.5915 YZZ= 1.3159 YYZ= -0.2610 XYZ= -0.5718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.7781 YYYY= -168.1860 ZZZZ= -45.6093 XXXY= -8.6946 XXXZ= -2.7702 YYYX= -5.4591 YYYZ= 1.4500 ZZZX= 1.1802 ZZZY= -0.9134 XXYY= -79.5132 XXZZ= -60.6782 YYZZ= -33.6600 XXYZ= -0.3541 YYXZ= 0.3453 ZZXY= -1.2448 N-N= 1.529425433585D+02 E-N=-1.613053673905D+03 KE= 5.509403413182D+02 Exact polarizability: 62.107 2.454 48.880 0.031 -0.161 36.693 Approx polarizability: 91.954 11.518 79.281 -0.036 -0.142 54.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062274 -0.000463561 -0.000029875 2 6 0.001155430 0.005949763 0.000038693 3 16 0.000155721 -0.000174832 -0.000003925 4 1 0.000133133 0.000047335 -0.000001233 5 8 -0.001556366 -0.005257251 -0.000039092 6 1 -0.000042051 0.000124825 -0.000021582 7 1 -0.000010648 -0.000093210 -0.000025585 8 1 0.000102507 -0.000133069 0.000082599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949763 RMS 0.001672765 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0506984881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.19D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000019 -0.000006 0.000004 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122411790 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36114689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.54D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.42D+01 8.50D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.21D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.10D-03 1.06D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.00D-05 5.09D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.71D-08 2.29D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.26D-11 8.20D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.42D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.86977 -19.13784 -10.30176 -10.19613 -7.95701 Alpha occ. eigenvalues -- -5.92042 -5.91656 -5.91195 -1.07942 -0.79691 Alpha occ. eigenvalues -- -0.74276 -0.55879 -0.48707 -0.46894 -0.46647 Alpha occ. eigenvalues -- -0.41093 -0.39463 -0.39188 -0.28046 -0.27717 Alpha virt. eigenvalues -- -0.03826 -0.01357 -0.00202 0.01818 0.04207 Alpha virt. eigenvalues -- 0.04312 0.04573 0.06793 0.07089 0.08189 Alpha virt. eigenvalues -- 0.09572 0.09773 0.11590 0.12375 0.14384 Alpha virt. eigenvalues -- 0.15065 0.18289 0.21743 0.22966 0.24922 Alpha virt. eigenvalues -- 0.26801 0.27732 0.28734 0.31608 0.31695 Alpha virt. eigenvalues -- 0.34037 0.36130 0.37345 0.38454 0.39907 Alpha virt. eigenvalues -- 0.42211 0.43427 0.45102 0.51536 0.55000 Alpha virt. eigenvalues -- 0.55619 0.58825 0.59451 0.63228 0.65540 Alpha virt. eigenvalues -- 0.68838 0.72021 0.74835 0.76671 0.78072 Alpha virt. eigenvalues -- 0.84437 0.88144 0.95375 1.01320 1.03221 Alpha virt. eigenvalues -- 1.04112 1.10801 1.13574 1.16770 1.17641 Alpha virt. eigenvalues -- 1.24279 1.34457 1.38768 1.43521 1.45829 Alpha virt. eigenvalues -- 1.57226 1.59743 1.60876 1.67160 1.69087 Alpha virt. eigenvalues -- 1.74567 1.79559 1.81222 1.85477 1.92000 Alpha virt. eigenvalues -- 1.99143 2.02469 2.15726 2.16415 2.18771 Alpha virt. eigenvalues -- 2.21321 2.24095 2.27012 2.29482 2.32086 Alpha virt. eigenvalues -- 2.37828 2.40467 2.49917 2.57827 2.61669 Alpha virt. eigenvalues -- 2.64386 2.69692 2.76336 2.80554 3.04584 Alpha virt. eigenvalues -- 3.12344 3.18204 3.25860 3.29254 3.33096 Alpha virt. eigenvalues -- 3.37755 3.41942 3.44268 3.54941 3.67938 Alpha virt. eigenvalues -- 3.80865 4.18056 4.22444 4.31863 5.04168 Alpha virt. eigenvalues -- 5.18630 5.94565 6.77805 6.80339 7.01222 Alpha virt. eigenvalues -- 7.16831 7.19264 7.94596 17.29012 17.39347 Alpha virt. eigenvalues -- 17.57551 23.88663 23.96490 49.96212 189.09707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277089 0.199229 -0.060883 0.010755 -0.098445 0.428834 2 C 0.199229 4.841750 0.203661 -0.023162 0.446651 -0.056610 3 S -0.060883 0.203661 15.784933 0.291705 -0.111072 0.003049 4 H 0.010755 -0.023162 0.291705 0.597417 -0.001835 -0.000258 5 O -0.098445 0.446651 -0.111072 -0.001835 8.121134 0.005929 6 H 0.428834 -0.056610 0.003049 -0.000258 0.005929 0.515785 7 H 0.396517 -0.024651 -0.006351 -0.000105 -0.000342 -0.021491 8 H 0.384692 -0.031297 0.008428 0.000388 0.004026 -0.024761 7 8 1 C 0.396517 0.384692 2 C -0.024651 -0.031297 3 S -0.006351 0.008428 4 H -0.000105 0.000388 5 O -0.000342 0.004026 6 H -0.021491 -0.024761 7 H 0.525634 -0.026868 8 H -0.026868 0.544788 Mulliken charges: 1 1 C -0.537788 2 C 0.444429 3 S -0.113472 4 H 0.125095 5 O -0.366047 6 H 0.149522 7 H 0.157657 8 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090005 2 C 0.444429 3 S 0.011623 5 O -0.366047 APT charges: 1 1 C -0.097277 2 C 1.066078 3 S -0.331718 4 H 0.056858 5 O -0.774090 6 H 0.023493 7 H 0.031595 8 H 0.025061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017128 2 C 1.066078 3 S -0.274860 5 O -0.774090 Electronic spatial extent (au): = 380.9062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0452 Y= -1.8275 Z= 0.0803 Tot= 1.8299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6865 YY= -33.6814 ZZ= -32.2763 XY= -5.0789 XZ= -0.0847 YZ= 0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1949 YY= -1.8000 ZZ= -0.3950 XY= -5.0789 XZ= -0.0847 YZ= 0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1636 YYY= -2.1166 ZZZ= 0.8123 XYY= -3.3359 XXY= 2.3521 XXZ= -0.0720 XZZ= 3.6234 YZZ= 1.3599 YYZ= -0.2607 XYZ= -0.5717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.2683 YYYY= -167.7319 ZZZZ= -45.6323 XXXY= -8.4236 XXXZ= -2.7646 YYYX= -5.3242 YYYZ= 1.4545 ZZZX= 1.1763 ZZZY= -0.9088 XXYY= -79.4764 XXZZ= -60.7258 YYZZ= -33.6009 XXYZ= -0.3543 YYXZ= 0.3461 ZZXY= -1.1932 N-N= 1.530506984881D+02 E-N=-1.613286099348D+03 KE= 5.509636670480D+02 Exact polarizability: 62.144 2.387 48.765 0.035 -0.159 36.696 Approx polarizability: 91.927 11.361 78.924 -0.049 -0.143 54.247 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057075 0.000458146 0.000030283 2 6 -0.001201837 -0.006084993 -0.000039805 3 16 -0.000159212 0.000174078 0.000004267 4 1 -0.000132953 -0.000047350 0.000001656 5 8 0.001600371 0.005399896 0.000040121 6 1 0.000042053 -0.000125000 0.000021192 7 1 0.000011014 0.000093113 0.000025371 8 1 -0.000102361 0.000132111 -0.000083085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084993 RMS 0.001714480 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9430744277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000079 0.000216 0.000011 Rot= 1.000000 0.000001 -0.000003 0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122385870 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36567031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.65D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.09D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.03D-03 1.09D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 9.76D-06 5.33D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.71D-08 2.16D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.29D-11 7.72D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.45D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87081 -19.13740 -10.30196 -10.19626 -7.95782 Alpha occ. eigenvalues -- -5.92125 -5.91738 -5.91276 -1.07693 -0.79702 Alpha occ. eigenvalues -- -0.74247 -0.55859 -0.48651 -0.46867 -0.46576 Alpha occ. eigenvalues -- -0.41067 -0.39420 -0.39094 -0.28056 -0.27702 Alpha virt. eigenvalues -- -0.03898 -0.01469 -0.00197 0.01775 0.04206 Alpha virt. eigenvalues -- 0.04295 0.04534 0.06789 0.07082 0.08194 Alpha virt. eigenvalues -- 0.09564 0.09764 0.11575 0.12373 0.14379 Alpha virt. eigenvalues -- 0.15013 0.18283 0.21749 0.22964 0.24951 Alpha virt. eigenvalues -- 0.26801 0.27703 0.28774 0.31591 0.31697 Alpha virt. eigenvalues -- 0.34040 0.36125 0.37322 0.38410 0.39885 Alpha virt. eigenvalues -- 0.42207 0.43408 0.45047 0.51479 0.54923 Alpha virt. eigenvalues -- 0.55631 0.58794 0.59383 0.63049 0.65528 Alpha virt. eigenvalues -- 0.68813 0.71913 0.74711 0.76658 0.78028 Alpha virt. eigenvalues -- 0.84434 0.88132 0.95379 1.01338 1.03240 Alpha virt. eigenvalues -- 1.04112 1.10864 1.13678 1.16785 1.17686 Alpha virt. eigenvalues -- 1.24316 1.34355 1.38605 1.43474 1.45352 Alpha virt. eigenvalues -- 1.57015 1.59724 1.60842 1.67269 1.69084 Alpha virt. eigenvalues -- 1.74495 1.79473 1.80951 1.85457 1.91930 Alpha virt. eigenvalues -- 1.99083 2.02619 2.15652 2.16524 2.18597 Alpha virt. eigenvalues -- 2.21360 2.24063 2.26561 2.29425 2.32052 Alpha virt. eigenvalues -- 2.37954 2.40373 2.49741 2.57708 2.61611 Alpha virt. eigenvalues -- 2.64328 2.69084 2.76317 2.80509 3.04691 Alpha virt. eigenvalues -- 3.12354 3.18058 3.25818 3.29207 3.32932 Alpha virt. eigenvalues -- 3.37760 3.42008 3.44292 3.54881 3.67957 Alpha virt. eigenvalues -- 3.80604 4.18077 4.22432 4.32039 5.04123 Alpha virt. eigenvalues -- 5.18555 5.93937 6.77822 6.80343 7.01166 Alpha virt. eigenvalues -- 7.16720 7.19220 7.94115 17.28940 17.39139 Alpha virt. eigenvalues -- 17.57472 23.88117 23.96458 49.96037 189.09082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282890 0.195746 -0.062106 0.011194 -0.098989 0.429013 2 C 0.195746 4.841257 0.204303 -0.023543 0.448929 -0.056428 3 S -0.062106 0.204303 15.787009 0.291771 -0.111662 0.002951 4 H 0.011194 -0.023543 0.291771 0.594806 -0.001960 -0.000256 5 O -0.098989 0.448929 -0.111662 -0.001960 8.123162 0.005762 6 H 0.429013 -0.056428 0.002951 -0.000256 0.005762 0.515378 7 H 0.396467 -0.024730 -0.006407 -0.000105 -0.000384 -0.021507 8 H 0.384236 -0.031248 0.008520 0.000380 0.004064 -0.024791 7 8 1 C 0.396467 0.384236 2 C -0.024730 -0.031248 3 S -0.006407 0.008520 4 H -0.000105 0.000380 5 O -0.000384 0.004064 6 H -0.021507 -0.024791 7 H 0.525633 -0.026838 8 H -0.026838 0.545099 Mulliken charges: 1 1 C -0.538452 2 C 0.445714 3 S -0.114380 4 H 0.127713 5 O -0.368923 6 H 0.149878 7 H 0.157871 8 H 0.140578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090124 2 C 0.445714 3 S 0.013333 5 O -0.368923 APT charges: 1 1 C -0.097182 2 C 1.060046 3 S -0.328730 4 H 0.056941 5 O -0.772135 6 H 0.023988 7 H 0.031820 8 H 0.025252 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016122 2 C 1.060046 3 S -0.271789 5 O -0.772135 Electronic spatial extent (au): = 381.1143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0273 Y= -1.8484 Z= 0.0807 Tot= 1.8504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6651 YY= -33.7023 ZZ= -32.2878 XY= -5.1119 XZ= -0.0847 YZ= 0.0879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2200 YY= -1.8172 ZZ= -0.4028 XY= -5.1119 XZ= -0.0847 YZ= 0.0879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1738 YYY= -2.1787 ZZZ= 0.8121 XYY= -3.3902 XXY= 2.3265 XXZ= -0.0709 XZZ= 3.6271 YZZ= 1.3254 YYZ= -0.2594 XYZ= -0.5740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.2007 YYYY= -168.0540 ZZZZ= -45.6428 XXXY= -8.5385 XXXZ= -2.7664 YYYX= -5.3867 YYYZ= 1.4517 ZZZX= 1.1827 ZZZY= -0.9152 XXYY= -79.4748 XXZZ= -60.7450 YYZZ= -33.6601 XXYZ= -0.3509 YYXZ= 0.3431 ZZXY= -1.1930 N-N= 1.529430744277D+02 E-N=-1.613053397434D+03 KE= 5.509395126021D+02 Exact polarizability: 62.201 2.336 48.972 0.031 -0.152 36.694 Approx polarizability: 92.022 11.315 79.455 -0.049 -0.124 54.245 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002663 -0.000033623 -0.000003907 2 6 -0.000079746 0.000068482 0.000001130 3 16 -0.001659943 0.004605891 0.000239475 4 1 0.001689828 -0.004627328 -0.000241265 5 8 0.000039863 -0.000006776 0.000000623 6 1 -0.000006206 -0.000000574 -0.000006905 7 1 0.000004057 -0.000004330 0.000009717 8 1 0.000014810 -0.000001743 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627328 RMS 0.001419612 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0504522334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000079 -0.000216 -0.000011 Rot= 1.000000 -0.000001 0.000003 -0.000037 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122384133 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36140109D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.72D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.22D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.22D-03 1.06D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.10D-05 5.99D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.96D-08 2.14D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.55D-11 7.35D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.80D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.86961 -19.13753 -10.30205 -10.19624 -7.95707 Alpha occ. eigenvalues -- -5.92046 -5.91658 -5.91201 -1.07707 -0.79773 Alpha occ. eigenvalues -- -0.74372 -0.55957 -0.48724 -0.46870 -0.46584 Alpha occ. eigenvalues -- -0.41093 -0.39509 -0.39103 -0.28074 -0.27715 Alpha virt. eigenvalues -- -0.03907 -0.01267 -0.00214 0.01836 0.04210 Alpha virt. eigenvalues -- 0.04310 0.04589 0.06793 0.07086 0.08198 Alpha virt. eigenvalues -- 0.09575 0.09783 0.11608 0.12381 0.14375 Alpha virt. eigenvalues -- 0.15123 0.18289 0.21737 0.22961 0.24947 Alpha virt. eigenvalues -- 0.26796 0.27702 0.28694 0.31586 0.31687 Alpha virt. eigenvalues -- 0.34042 0.36116 0.37328 0.38488 0.39896 Alpha virt. eigenvalues -- 0.42202 0.43412 0.45042 0.51555 0.54999 Alpha virt. eigenvalues -- 0.55623 0.58840 0.59399 0.63270 0.65519 Alpha virt. eigenvalues -- 0.68834 0.72157 0.74756 0.76741 0.78037 Alpha virt. eigenvalues -- 0.84432 0.88113 0.95392 1.01333 1.03222 Alpha virt. eigenvalues -- 1.04130 1.10860 1.13653 1.16786 1.17713 Alpha virt. eigenvalues -- 1.24324 1.34413 1.38667 1.43485 1.46271 Alpha virt. eigenvalues -- 1.57329 1.59783 1.60892 1.66940 1.69033 Alpha virt. eigenvalues -- 1.74528 1.79540 1.81335 1.85496 1.91889 Alpha virt. eigenvalues -- 1.99070 2.02175 2.15748 2.16228 2.18801 Alpha virt. eigenvalues -- 2.21245 2.24071 2.27360 2.29522 2.32055 Alpha virt. eigenvalues -- 2.37754 2.40455 2.49763 2.57792 2.61629 Alpha virt. eigenvalues -- 2.64367 2.70296 2.76400 2.80508 3.04760 Alpha virt. eigenvalues -- 3.12378 3.18310 3.25837 3.29219 3.32958 Alpha virt. eigenvalues -- 3.37767 3.42015 3.44290 3.54913 3.67981 Alpha virt. eigenvalues -- 3.80588 4.18073 4.22439 4.32049 5.04110 Alpha virt. eigenvalues -- 5.18527 5.93930 6.77811 6.80341 7.01153 Alpha virt. eigenvalues -- 7.16750 7.19212 7.95015 17.29002 17.39524 Alpha virt. eigenvalues -- 17.57592 23.88106 23.96463 49.96033 189.10292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280238 0.197691 -0.061434 0.010180 -0.098707 0.429179 2 C 0.197691 4.840173 0.203133 -0.022584 0.448700 -0.056600 3 S -0.061434 0.203133 15.782533 0.291906 -0.111111 0.002981 4 H 0.010180 -0.022584 0.291906 0.599095 -0.001876 -0.000256 5 O -0.098707 0.448700 -0.111111 -0.001876 8.122479 0.005780 6 H 0.429179 -0.056600 0.002981 -0.000256 0.005780 0.515398 7 H 0.396490 -0.024762 -0.006375 -0.000105 -0.000386 -0.021502 8 H 0.384300 -0.031202 0.008471 0.000396 0.004055 -0.024803 7 8 1 C 0.396490 0.384300 2 C -0.024762 -0.031202 3 S -0.006375 0.008471 4 H -0.000105 0.000396 5 O -0.000386 0.004055 6 H -0.021502 -0.024803 7 H 0.525627 -0.026830 8 H -0.026830 0.544996 Mulliken charges: 1 1 C -0.537938 2 C 0.445451 3 S -0.110106 4 H 0.123244 5 O -0.368934 6 H 0.149823 7 H 0.157843 8 H 0.140617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089655 2 C 0.445451 3 S 0.013138 5 O -0.368934 APT charges: 1 1 C -0.097101 2 C 1.062034 3 S -0.330337 4 H 0.057541 5 O -0.773149 6 H 0.024077 7 H 0.031859 8 H 0.025076 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016089 2 C 1.062034 3 S -0.272796 5 O -0.773149 Electronic spatial extent (au): = 380.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0297 Y= -1.8507 Z= 0.0804 Tot= 1.8527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6533 YY= -33.7212 ZZ= -32.2642 XY= -5.0954 XZ= -0.0837 YZ= 0.0857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2263 YY= -1.8416 ZZ= -0.3846 XY= -5.0954 XZ= -0.0837 YZ= 0.0857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2548 YYY= -2.1723 ZZZ= 0.8159 XYY= -3.3381 XXY= 2.3097 XXZ= -0.0720 XZZ= 3.5878 YZZ= 1.3503 YYZ= -0.2623 XYZ= -0.5695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8444 YYYY= -167.8640 ZZZZ= -45.5983 XXXY= -8.5795 XXXZ= -2.7684 YYYX= -5.3974 YYYZ= 1.4529 ZZZX= 1.1738 ZZZY= -0.9070 XXYY= -79.5140 XXZZ= -60.6588 YYZZ= -33.6009 XXYZ= -0.3574 YYXZ= 0.3483 ZZXY= -1.2447 N-N= 1.530504522334D+02 E-N=-1.613286976772D+03 KE= 5.509646273997D+02 Exact polarizability: 62.050 2.503 48.675 0.036 -0.167 36.692 Approx polarizability: 91.858 11.561 78.755 -0.036 -0.160 54.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003008 0.000033303 0.000004497 2 6 0.000078982 -0.000067590 -0.000001195 3 16 0.001754178 -0.004861766 -0.000252594 4 1 -0.001783196 0.004883443 0.000255119 5 8 -0.000040201 0.000006278 -0.000000651 6 1 0.000006177 0.000000397 0.000006487 7 1 -0.000003927 0.000004428 -0.000010239 8 1 -0.000015021 0.000001508 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883443 RMS 0.001498397 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9344862522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000068 -0.000106 0.000057 Rot= 1.000000 0.000019 0.000014 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122371735 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36513552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.45D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.68D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.17D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.62D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.83D-08 2.15D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.41D-11 7.61D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.60D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87022 -19.13748 -10.30205 -10.19790 -7.95745 Alpha occ. eigenvalues -- -5.92086 -5.91699 -5.91239 -1.07703 -0.79704 Alpha occ. eigenvalues -- -0.74242 -0.55867 -0.48659 -0.46793 -0.46570 Alpha occ. eigenvalues -- -0.41014 -0.39467 -0.39044 -0.28064 -0.27713 Alpha virt. eigenvalues -- -0.03924 -0.01370 -0.00213 0.01795 0.04206 Alpha virt. eigenvalues -- 0.04299 0.04552 0.06774 0.07079 0.08184 Alpha virt. eigenvalues -- 0.09550 0.09758 0.11578 0.12337 0.14289 Alpha virt. eigenvalues -- 0.15054 0.18199 0.21742 0.22857 0.24959 Alpha virt. eigenvalues -- 0.26793 0.27692 0.28736 0.31593 0.31690 Alpha virt. eigenvalues -- 0.34030 0.36124 0.37326 0.38460 0.39905 Alpha virt. eigenvalues -- 0.42215 0.43425 0.45004 0.51466 0.54905 Alpha virt. eigenvalues -- 0.55578 0.58700 0.59292 0.63090 0.65350 Alpha virt. eigenvalues -- 0.68807 0.71984 0.74687 0.76625 0.77974 Alpha virt. eigenvalues -- 0.84393 0.88147 0.95397 1.01296 1.03189 Alpha virt. eigenvalues -- 1.04111 1.10855 1.13663 1.16769 1.17699 Alpha virt. eigenvalues -- 1.24367 1.34368 1.38578 1.43171 1.45807 Alpha virt. eigenvalues -- 1.57113 1.59727 1.60839 1.67056 1.68912 Alpha virt. eigenvalues -- 1.74269 1.79298 1.81103 1.85265 1.91823 Alpha virt. eigenvalues -- 1.98999 2.02260 2.15213 2.16316 2.18446 Alpha virt. eigenvalues -- 2.21002 2.23946 2.26792 2.28886 2.31265 Alpha virt. eigenvalues -- 2.37397 2.39901 2.49603 2.57743 2.61687 Alpha virt. eigenvalues -- 2.64445 2.69675 2.76350 2.80424 3.04807 Alpha virt. eigenvalues -- 3.12369 3.18115 3.25790 3.29266 3.32772 Alpha virt. eigenvalues -- 3.37791 3.42146 3.44520 3.54856 3.67993 Alpha virt. eigenvalues -- 3.80563 4.16367 4.21166 4.31794 5.04115 Alpha virt. eigenvalues -- 5.18530 5.93923 6.77811 6.80336 7.01156 Alpha virt. eigenvalues -- 7.16723 7.19214 7.94556 17.28971 17.39315 Alpha virt. eigenvalues -- 17.57527 23.88113 23.95110 49.96034 189.09677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291272 0.194133 -0.062009 0.010747 -0.099015 0.428260 2 C 0.194133 4.841727 0.203756 -0.023125 0.448999 -0.056652 3 S -0.062009 0.203756 15.785122 0.291850 -0.111395 0.002986 4 H 0.010747 -0.023125 0.291850 0.596900 -0.001926 -0.000256 5 O -0.099015 0.448999 -0.111395 -0.001926 8.122800 0.005756 6 H 0.428260 -0.056652 0.002986 -0.000256 0.005756 0.515392 7 H 0.395552 -0.024903 -0.006407 -0.000107 -0.000401 -0.021404 8 H 0.383470 -0.031511 0.008596 0.000388 0.004069 -0.024715 7 8 1 C 0.395552 0.383470 2 C -0.024903 -0.031511 3 S -0.006407 0.008596 4 H -0.000107 0.000388 5 O -0.000401 0.004069 6 H -0.021404 -0.024715 7 H 0.525668 -0.026700 8 H -0.026700 0.545051 Mulliken charges: 1 1 C -0.542409 2 C 0.447577 3 S -0.112499 4 H 0.125530 5 O -0.368887 6 H 0.150633 7 H 0.158703 8 H 0.141352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091720 2 C 0.447577 3 S 0.013031 5 O -0.368887 APT charges: 1 1 C -0.094142 2 C 1.060386 3 S -0.329323 4 H 0.057269 5 O -0.772500 6 H 0.023258 7 H 0.030784 8 H 0.024268 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015832 2 C 1.060386 3 S -0.272053 5 O -0.772500 Electronic spatial extent (au): = 381.1891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0280 Y= -1.8484 Z= 0.0804 Tot= 1.8504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6704 YY= -33.7253 ZZ= -32.2826 XY= -5.0991 XZ= -0.0846 YZ= 0.0866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2224 YY= -1.8325 ZZ= -0.3899 XY= -5.0991 XZ= -0.0846 YZ= 0.0866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2682 YYY= -2.1223 ZZZ= 0.8224 XYY= -3.3964 XXY= 2.3480 XXZ= -0.0817 XZZ= 3.5964 YZZ= 1.3414 YYZ= -0.2686 XYZ= -0.5778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.2439 YYYY= -168.1581 ZZZZ= -45.7442 XXXY= -8.4614 XXXZ= -2.8221 YYYX= -5.3031 YYYZ= 1.4873 ZZZX= 1.1912 ZZZY= -0.9239 XXYY= -79.6100 XXZZ= -60.7583 YYZZ= -33.6634 XXYZ= -0.3612 YYXZ= 0.3483 ZZXY= -1.2168 N-N= 1.529344862522D+02 E-N=-1.613031032961D+03 KE= 5.509303113615D+02 Exact polarizability: 62.246 2.403 48.930 0.049 -0.175 36.822 Approx polarizability: 92.097 11.454 79.284 -0.026 -0.169 54.448 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943117 -0.003000728 0.001530726 2 6 -0.000065820 -0.000008578 0.000027206 3 16 -0.000002939 -0.000004966 -0.000002759 4 1 0.000008689 -0.000001508 0.000003367 5 8 0.000020274 0.000052369 -0.000002214 6 1 -0.002536879 -0.000885034 0.001110609 7 1 -0.000578397 0.001353318 -0.004442844 8 1 0.001211955 0.002495127 0.001775910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442844 RMS 0.001532119 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0588989396 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000068 0.000106 -0.000057 Rot= 1.000000 -0.000019 -0.000014 -0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122370274 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36120952D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.42D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.14D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.67D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.83D-08 2.17D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.40D-11 7.45D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.62D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87021 -19.13745 -10.30197 -10.19459 -7.95744 Alpha occ. eigenvalues -- -5.92085 -5.91698 -5.91238 -1.07697 -0.79770 Alpha occ. eigenvalues -- -0.74377 -0.55948 -0.48717 -0.46946 -0.46589 Alpha occ. eigenvalues -- -0.41145 -0.39464 -0.39152 -0.28066 -0.27704 Alpha virt. eigenvalues -- -0.03882 -0.01361 -0.00198 0.01815 0.04210 Alpha virt. eigenvalues -- 0.04307 0.04568 0.06807 0.07089 0.08207 Alpha virt. eigenvalues -- 0.09589 0.09787 0.11604 0.12416 0.14466 Alpha virt. eigenvalues -- 0.15081 0.18374 0.21742 0.23068 0.24939 Alpha virt. eigenvalues -- 0.26804 0.27714 0.28732 0.31584 0.31693 Alpha virt. eigenvalues -- 0.34053 0.36117 0.37326 0.38439 0.39875 Alpha virt. eigenvalues -- 0.42194 0.43395 0.45085 0.51568 0.55012 Alpha virt. eigenvalues -- 0.55677 0.58940 0.59492 0.63226 0.65697 Alpha virt. eigenvalues -- 0.68841 0.72089 0.74776 0.76768 0.78100 Alpha virt. eigenvalues -- 0.84473 0.88099 0.95374 1.01376 1.03274 Alpha virt. eigenvalues -- 1.04131 1.10869 1.13668 1.16802 1.17700 Alpha virt. eigenvalues -- 1.24273 1.34400 1.38687 1.43802 1.45808 Alpha virt. eigenvalues -- 1.57245 1.59772 1.60889 1.67160 1.69202 Alpha virt. eigenvalues -- 1.74754 1.79733 1.81191 1.85694 1.91987 Alpha virt. eigenvalues -- 1.99153 2.02528 2.16094 2.16465 2.19013 Alpha virt. eigenvalues -- 2.21586 2.24214 2.27105 2.30004 2.32847 Alpha virt. eigenvalues -- 2.38265 2.40973 2.49923 2.57765 2.61540 Alpha virt. eigenvalues -- 2.64243 2.69691 2.76350 2.80591 3.04645 Alpha virt. eigenvalues -- 3.12369 3.18257 3.25869 3.29160 3.33124 Alpha virt. eigenvalues -- 3.37737 3.41882 3.44066 3.54938 3.67947 Alpha virt. eigenvalues -- 3.80629 4.19806 4.23719 4.32300 5.04117 Alpha virt. eigenvalues -- 5.18551 5.93944 6.77822 6.80347 7.01163 Alpha virt. eigenvalues -- 7.16747 7.19219 7.94568 17.28972 17.39316 Alpha virt. eigenvalues -- 17.57538 23.88108 23.97826 49.96036 189.09684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271700 0.199348 -0.061507 0.010637 -0.098680 0.429926 2 C 0.199348 4.839671 0.203665 -0.023015 0.448630 -0.056368 3 S -0.061507 0.203665 15.784453 0.291881 -0.111380 0.002947 4 H 0.010637 -0.023015 0.291881 0.596872 -0.001906 -0.000256 5 O -0.098680 0.448630 -0.111380 -0.001906 8.122844 0.005785 6 H 0.429926 -0.056368 0.002947 -0.000256 0.005785 0.515395 7 H 0.397388 -0.024577 -0.006372 -0.000102 -0.000370 -0.021602 8 H 0.385063 -0.030934 0.008395 0.000388 0.004050 -0.024878 7 8 1 C 0.397388 0.385063 2 C -0.024577 -0.030934 3 S -0.006372 0.008395 4 H -0.000102 0.000388 5 O -0.000370 0.004050 6 H -0.021602 -0.024878 7 H 0.525628 -0.026966 8 H -0.026966 0.545059 Mulliken charges: 1 1 C -0.533876 2 C 0.443582 3 S -0.112082 4 H 0.125502 5 O -0.368973 6 H 0.149051 7 H 0.156975 8 H 0.139822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088029 2 C 0.443582 3 S 0.013419 5 O -0.368973 APT charges: 1 1 C -0.100139 2 C 1.061686 3 S -0.329766 4 H 0.057241 5 O -0.772788 6 H 0.024811 7 H 0.032893 8 H 0.026061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016373 2 C 1.061686 3 S -0.272525 5 O -0.772788 Electronic spatial extent (au): = 380.8259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0288 Y= -1.8506 Z= 0.0806 Tot= 1.8526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6479 YY= -33.6983 ZZ= -32.2694 XY= -5.1083 XZ= -0.0838 YZ= 0.0870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2240 YY= -1.8264 ZZ= -0.3975 XY= -5.1083 XZ= -0.0838 YZ= 0.0870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1604 YYY= -2.2290 ZZZ= 0.8058 XYY= -3.3317 XXY= 2.2884 XXZ= -0.0613 XZZ= 3.6186 YZZ= 1.3342 YYZ= -0.2532 XYZ= -0.5658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.7992 YYYY= -167.7594 ZZZZ= -45.4978 XXXY= -8.6571 XXXZ= -2.7133 YYYX= -5.4806 YYYZ= 1.4177 ZZZX= 1.1654 ZZZY= -0.8985 XXYY= -79.3795 XXZZ= -60.6455 YYZZ= -33.5973 XXYZ= -0.3472 YYXZ= 0.3431 ZZXY= -1.2215 N-N= 1.530588989396D+02 E-N=-1.613308968909D+03 KE= 5.509738373128D+02 Exact polarizability: 62.004 2.438 48.716 0.020 -0.144 36.565 Approx polarizability: 91.783 11.425 78.921 -0.059 -0.116 54.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001992041 0.003106033 -0.001644860 2 6 0.000064265 0.000008512 -0.000026467 3 16 0.000003038 0.000005146 0.000003027 4 1 -0.000008462 0.000001362 -0.000002977 5 8 -0.000019551 -0.000052338 0.000002034 6 1 0.002599169 0.000907951 -0.001138549 7 1 0.000602014 -0.001410279 0.004635297 8 1 -0.001248432 -0.002566387 -0.001827505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635297 RMS 0.001588077 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0080209609 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000007 0.000050 0.000238 Rot= 1.000000 0.000078 0.000060 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122368260 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36123151D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.43D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.67D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.04D-05 5.62D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.85D-08 2.13D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.45D-11 7.55D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.61D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87020 -19.13743 -10.30198 -10.19593 -7.95743 Alpha occ. eigenvalues -- -5.92084 -5.91697 -5.91237 -1.07697 -0.79743 Alpha occ. eigenvalues -- -0.74320 -0.55916 -0.48728 -0.46817 -0.46592 Alpha occ. eigenvalues -- -0.41156 -0.39466 -0.39068 -0.28063 -0.27705 Alpha virt. eigenvalues -- -0.03907 -0.01364 -0.00204 0.01808 0.04205 Alpha virt. eigenvalues -- 0.04313 0.04559 0.06798 0.07083 0.08191 Alpha virt. eigenvalues -- 0.09573 0.09771 0.11607 0.12349 0.14486 Alpha virt. eigenvalues -- 0.15076 0.18308 0.21731 0.22918 0.24945 Alpha virt. eigenvalues -- 0.26800 0.27698 0.28733 0.31593 0.31693 Alpha virt. eigenvalues -- 0.34061 0.36142 0.37332 0.38453 0.39865 Alpha virt. eigenvalues -- 0.42199 0.43396 0.45073 0.51557 0.54983 Alpha virt. eigenvalues -- 0.55613 0.58791 0.59488 0.63116 0.65608 Alpha virt. eigenvalues -- 0.68846 0.71996 0.74748 0.76680 0.78018 Alpha virt. eigenvalues -- 0.84465 0.88120 0.95386 1.01344 1.03193 Alpha virt. eigenvalues -- 1.04132 1.10882 1.13695 1.16802 1.17710 Alpha virt. eigenvalues -- 1.24313 1.34409 1.38628 1.43564 1.45806 Alpha virt. eigenvalues -- 1.57184 1.59751 1.60867 1.67158 1.69064 Alpha virt. eigenvalues -- 1.74531 1.79523 1.81164 1.85504 1.91872 Alpha virt. eigenvalues -- 1.99152 2.02487 2.15496 2.16389 2.18715 Alpha virt. eigenvalues -- 2.21615 2.24207 2.27005 2.29639 2.32314 Alpha virt. eigenvalues -- 2.37788 2.40437 2.49745 2.57748 2.61611 Alpha virt. eigenvalues -- 2.64314 2.69693 2.76357 2.80546 3.04652 Alpha virt. eigenvalues -- 3.12506 3.18228 3.25830 3.29241 3.32982 Alpha virt. eigenvalues -- 3.37710 3.42053 3.44189 3.54894 3.67941 Alpha virt. eigenvalues -- 3.80625 4.17366 4.23548 4.32286 5.04121 Alpha virt. eigenvalues -- 5.18562 5.93957 6.77818 6.80348 7.01157 Alpha virt. eigenvalues -- 7.16754 7.19221 7.94579 17.28973 17.39316 Alpha virt. eigenvalues -- 17.57539 23.88112 23.96705 49.96045 189.09696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279898 0.197734 -0.062386 0.010701 -0.098974 0.429264 2 C 0.197734 4.840311 0.203932 -0.022991 0.448732 -0.056327 3 S -0.062386 0.203932 15.784941 0.291807 -0.111402 0.003021 4 H 0.010701 -0.022991 0.291807 0.596835 -0.001908 -0.000256 5 O -0.098974 0.448732 -0.111402 -0.001908 8.122947 0.005814 6 H 0.429264 -0.056327 0.003021 -0.000256 0.005814 0.515244 7 H 0.396382 -0.025085 -0.006426 -0.000106 -0.000409 -0.021421 8 H 0.384566 -0.030789 0.008411 0.000387 0.004073 -0.024915 7 8 1 C 0.396382 0.384566 2 C -0.025085 -0.030789 3 S -0.006426 0.008411 4 H -0.000106 0.000387 5 O -0.000409 0.004073 6 H -0.021421 -0.024915 7 H 0.525994 -0.026876 8 H -0.026876 0.544722 Mulliken charges: 1 1 C -0.537187 2 C 0.444482 3 S -0.111898 4 H 0.125531 5 O -0.368873 6 H 0.149576 7 H 0.157948 8 H 0.140420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089242 2 C 0.444482 3 S 0.013633 5 O -0.368873 APT charges: 1 1 C -0.098138 2 C 1.061806 3 S -0.329809 4 H 0.057322 5 O -0.772779 6 H 0.024449 7 H 0.031195 8 H 0.025954 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016540 2 C 1.061806 3 S -0.272486 5 O -0.772779 Electronic spatial extent (au): = 380.9710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0290 Y= -1.8513 Z= 0.0784 Tot= 1.8532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6597 YY= -33.7095 ZZ= -32.2696 XY= -5.1092 XZ= -0.0885 YZ= 0.0870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2199 YY= -1.8299 ZZ= -0.3900 XY= -5.1092 XZ= -0.0885 YZ= 0.0870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2204 YYY= -2.1852 ZZZ= 0.7854 XYY= -3.3525 XXY= 2.3048 XXZ= -0.0879 XZZ= 3.6200 YZZ= 1.3262 YYZ= -0.2658 XYZ= -0.5684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0239 YYYY= -167.8904 ZZZZ= -45.6483 XXXY= -8.5704 XXXZ= -2.8254 YYYX= -5.4018 YYYZ= 1.4983 ZZZX= 1.1317 ZZZY= -0.8598 XXYY= -79.4436 XXZZ= -60.6862 YYZZ= -33.6181 XXYZ= -0.3213 YYXZ= 0.3251 ZZXY= -1.2351 N-N= 1.530080209609D+02 E-N=-1.613196060380D+03 KE= 5.509564840924D+02 Exact polarizability: 62.081 2.392 48.773 0.076 -0.233 36.736 Approx polarizability: 91.861 11.374 79.020 -0.012 -0.257 54.308 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175479 0.001606208 0.006932942 2 6 0.000068623 -0.000065134 0.000081526 3 16 -0.000022332 0.000012099 0.000011562 4 1 0.000005096 -0.000014998 -0.000012896 5 8 0.000001678 0.000013076 0.000009012 6 1 0.001989002 0.000672320 -0.000707008 7 1 -0.000543759 0.001326135 -0.004009384 8 1 -0.001673788 -0.003549706 -0.002305755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932942 RMS 0.001983782 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9853451631 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000007 -0.000050 -0.000238 Rot= 1.000000 -0.000078 -0.000060 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122368369 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36514264D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.44D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.71D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.03D-05 5.67D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.82D-08 2.19D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.39D-11 7.58D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.65D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87023 -19.13751 -10.30204 -10.19656 -7.95746 Alpha occ. eigenvalues -- -5.92088 -5.91700 -5.91240 -1.07703 -0.79731 Alpha occ. eigenvalues -- -0.74300 -0.55901 -0.48649 -0.46924 -0.46563 Alpha occ. eigenvalues -- -0.41004 -0.39466 -0.39127 -0.28066 -0.27711 Alpha virt. eigenvalues -- -0.03900 -0.01367 -0.00207 0.01803 0.04211 Alpha virt. eigenvalues -- 0.04293 0.04561 0.06783 0.07085 0.08200 Alpha virt. eigenvalues -- 0.09566 0.09775 0.11575 0.12404 0.14269 Alpha virt. eigenvalues -- 0.15058 0.18261 0.21755 0.23011 0.24952 Alpha virt. eigenvalues -- 0.26797 0.27707 0.28736 0.31584 0.31690 Alpha virt. eigenvalues -- 0.34022 0.36099 0.37320 0.38446 0.39916 Alpha virt. eigenvalues -- 0.42211 0.43423 0.45016 0.51477 0.54936 Alpha virt. eigenvalues -- 0.55639 0.58832 0.59294 0.63210 0.65452 Alpha virt. eigenvalues -- 0.68802 0.72077 0.74717 0.76713 0.78048 Alpha virt. eigenvalues -- 0.84402 0.88125 0.95386 1.01328 1.03270 Alpha virt. eigenvalues -- 1.04109 1.10842 1.13637 1.16768 1.17689 Alpha virt. eigenvalues -- 1.24327 1.34359 1.38644 1.43395 1.45808 Alpha virt. eigenvalues -- 1.57175 1.59750 1.60860 1.67058 1.69046 Alpha virt. eigenvalues -- 1.74492 1.79493 1.81132 1.85463 1.91935 Alpha virt. eigenvalues -- 1.98999 2.02297 2.15848 2.16381 2.18633 Alpha virt. eigenvalues -- 2.20992 2.23954 2.26898 2.29309 2.31825 Alpha virt. eigenvalues -- 2.37926 2.40398 2.49759 2.57758 2.61618 Alpha virt. eigenvalues -- 2.64377 2.69674 2.76340 2.80469 3.04778 Alpha virt. eigenvalues -- 3.12254 3.18145 3.25830 3.29189 3.32914 Alpha virt. eigenvalues -- 3.37817 3.41971 3.44390 3.54900 3.67996 Alpha virt. eigenvalues -- 3.80567 4.18534 4.21568 4.31846 5.04112 Alpha virt. eigenvalues -- 5.18520 5.93909 6.77816 6.80335 7.01162 Alpha virt. eigenvalues -- 7.16716 7.19212 7.94545 17.28970 17.39315 Alpha virt. eigenvalues -- 17.57526 23.88112 23.96244 49.96025 189.09665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283112 0.195741 -0.061138 0.010682 -0.098721 0.428935 2 C 0.195741 4.841079 0.203496 -0.023149 0.448898 -0.056701 3 S -0.061138 0.203496 15.784624 0.291925 -0.111372 0.002911 4 H 0.010682 -0.023149 0.291925 0.596937 -0.001924 -0.000256 5 O -0.098721 0.448898 -0.111372 -0.001924 8.122696 0.005726 6 H 0.428935 -0.056701 0.002911 -0.000256 0.005726 0.515536 7 H 0.396570 -0.024402 -0.006357 -0.000104 -0.000362 -0.021587 8 H 0.383955 -0.031650 0.008581 0.000389 0.004046 -0.024679 7 8 1 C 0.396570 0.383955 2 C -0.024402 -0.031650 3 S -0.006357 0.008581 4 H -0.000104 0.000389 5 O -0.000362 0.004046 6 H -0.021587 -0.024679 7 H 0.525294 -0.026792 8 H -0.026792 0.545401 Mulliken charges: 1 1 C -0.539135 2 C 0.446688 3 S -0.112670 4 H 0.125500 5 O -0.368987 6 H 0.150114 7 H 0.157740 8 H 0.140749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090532 2 C 0.446688 3 S 0.012830 5 O -0.368987 APT charges: 1 1 C -0.096114 2 C 1.060274 3 S -0.329279 4 H 0.057188 5 O -0.772509 6 H 0.023617 7 H 0.032464 8 H 0.024360 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015674 2 C 1.060274 3 S -0.272091 5 O -0.772509 Electronic spatial extent (au): = 381.0442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0278 Y= -1.8476 Z= 0.0827 Tot= 1.8497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6585 YY= -33.7143 ZZ= -32.2824 XY= -5.0981 XZ= -0.0799 YZ= 0.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2266 YY= -1.8292 ZZ= -0.3973 XY= -5.0981 XZ= -0.0799 YZ= 0.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2085 YYY= -2.1655 ZZZ= 0.8427 XYY= -3.3758 XXY= 2.3318 XXZ= -0.0553 XZZ= 3.5949 YZZ= 1.3496 YYZ= -0.2561 XYZ= -0.5750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.0199 YYYY= -168.0290 ZZZZ= -45.5938 XXXY= -8.5476 XXXZ= -2.7102 YYYX= -5.3811 YYYZ= 1.4067 ZZZX= 1.2247 ZZZY= -0.9625 XXYY= -79.5463 XXZZ= -60.7177 YYZZ= -33.6429 XXYZ= -0.3869 YYXZ= 0.3662 ZZXY= -1.2030 N-N= 1.529853451631D+02 E-N=-1.613143876740D+03 KE= 5.509476999028D+02 Exact polarizability: 62.169 2.449 48.873 -0.008 -0.086 36.650 Approx polarizability: 92.019 11.506 79.185 -0.072 -0.028 54.168 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170024 -0.001415564 -0.007000438 2 6 -0.000069721 0.000062782 -0.000081573 3 16 0.000022647 -0.000011881 -0.000011289 4 1 -0.000004887 0.000014894 0.000013290 5 8 -0.000000700 -0.000012706 -0.000009131 6 1 -0.001950864 -0.000659654 0.000695891 7 1 0.000567251 -0.001384565 0.004174972 8 1 0.001606297 0.003406694 0.002218279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007000438 RMS 0.001984909 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 153.0025441562 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= -0.000198 -0.000150 0.000033 Rot= 1.000000 0.000011 0.000008 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122366335 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.35979226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.42D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.15D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.12D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.02D-05 5.44D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.73D-08 2.18D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.25D-11 7.49D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.44D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87018 -19.13749 -10.30200 -10.19611 -7.95741 Alpha occ. eigenvalues -- -5.92083 -5.91695 -5.91235 -1.07705 -0.79728 Alpha occ. eigenvalues -- -0.74323 -0.55922 -0.48685 -0.46856 -0.46577 Alpha occ. eigenvalues -- -0.41128 -0.39467 -0.39091 -0.28062 -0.27708 Alpha virt. eigenvalues -- -0.03905 -0.01362 -0.00202 0.01796 0.04207 Alpha virt. eigenvalues -- 0.04305 0.04565 0.06814 0.07087 0.08196 Alpha virt. eigenvalues -- 0.09585 0.09767 0.11581 0.12377 0.14329 Alpha virt. eigenvalues -- 0.15087 0.18359 0.21741 0.22944 0.24941 Alpha virt. eigenvalues -- 0.26800 0.27699 0.28736 0.31590 0.31693 Alpha virt. eigenvalues -- 0.34059 0.36115 0.37325 0.38433 0.39903 Alpha virt. eigenvalues -- 0.42191 0.43385 0.45040 0.51542 0.55012 Alpha virt. eigenvalues -- 0.55617 0.58783 0.59527 0.63144 0.65435 Alpha virt. eigenvalues -- 0.68874 0.72034 0.74734 0.76702 0.78026 Alpha virt. eigenvalues -- 0.84434 0.88112 0.95399 1.01352 1.03211 Alpha virt. eigenvalues -- 1.04121 1.10841 1.13691 1.16780 1.17694 Alpha virt. eigenvalues -- 1.24330 1.34407 1.38627 1.43522 1.45811 Alpha virt. eigenvalues -- 1.57207 1.59746 1.60850 1.67114 1.69012 Alpha virt. eigenvalues -- 1.74520 1.79483 1.81179 1.85492 1.91970 Alpha virt. eigenvalues -- 1.99028 2.02457 2.15696 2.16416 2.18548 Alpha virt. eigenvalues -- 2.21443 2.24134 2.27080 2.29692 2.32065 Alpha virt. eigenvalues -- 2.37811 2.40415 2.49746 2.57735 2.61615 Alpha virt. eigenvalues -- 2.64271 2.69686 2.76388 2.80449 3.04862 Alpha virt. eigenvalues -- 3.12398 3.18084 3.25762 3.29200 3.33021 Alpha virt. eigenvalues -- 3.37735 3.41981 3.44286 3.54913 3.67973 Alpha virt. eigenvalues -- 3.80635 4.17437 4.23407 4.32044 5.04113 Alpha virt. eigenvalues -- 5.18549 5.93939 6.77811 6.80344 7.01159 Alpha virt. eigenvalues -- 7.16732 7.19214 7.94557 17.28975 17.39321 Alpha virt. eigenvalues -- 17.57539 23.88110 23.96559 49.96035 189.09674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280110 0.197175 -0.062038 0.010720 -0.098728 0.429511 2 C 0.197175 4.840712 0.203677 -0.023103 0.448584 -0.056095 3 S -0.062038 0.203677 15.785025 0.291863 -0.111342 0.002990 4 H 0.010720 -0.023103 0.291863 0.596945 -0.001916 -0.000257 5 O -0.098728 0.448584 -0.111342 -0.001916 8.122935 0.005839 6 H 0.429511 -0.056095 0.002990 -0.000257 0.005839 0.515012 7 H 0.396282 -0.024699 -0.006359 -0.000106 -0.000404 -0.021574 8 H 0.384155 -0.031651 0.008634 0.000387 0.004063 -0.024800 7 8 1 C 0.396282 0.384155 2 C -0.024699 -0.031651 3 S -0.006359 0.008634 4 H -0.000106 0.000387 5 O -0.000404 0.004063 6 H -0.021574 -0.024800 7 H 0.525738 -0.026710 8 H -0.026710 0.545323 Mulliken charges: 1 1 C -0.537187 2 C 0.445400 3 S -0.112450 4 H 0.125466 5 O -0.369031 6 H 0.149373 7 H 0.157831 8 H 0.140598 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089385 2 C 0.445400 3 S 0.013017 5 O -0.369031 APT charges: 1 1 C -0.097539 2 C 1.061328 3 S -0.329369 4 H 0.057368 5 O -0.773085 6 H 0.024792 7 H 0.031760 8 H 0.024745 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016242 2 C 1.061328 3 S -0.272001 5 O -0.773085 Electronic spatial extent (au): = 380.9707 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0314 Y= -1.8481 Z= 0.0805 Tot= 1.8501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6552 YY= -33.7134 ZZ= -32.2734 XY= -5.1042 XZ= -0.0811 YZ= 0.0892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2255 YY= -1.8328 ZZ= -0.3927 XY= -5.1042 XZ= -0.0811 YZ= 0.0892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1845 YYY= -2.1525 ZZZ= 0.8097 XYY= -3.3538 XXY= 2.3148 XXZ= -0.0582 XZZ= 3.6219 YZZ= 1.3405 YYZ= -0.2704 XYZ= -0.5710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8218 YYYY= -168.0821 ZZZZ= -45.6373 XXXY= -8.5815 XXXZ= -2.7495 YYYX= -5.3770 YYYZ= 1.4593 ZZZX= 1.1425 ZZZY= -0.9283 XXYY= -79.4618 XXZZ= -60.6604 YYZZ= -33.6446 XXYZ= -0.3622 YYXZ= 0.3292 ZZXY= -1.2221 N-N= 1.530025441562D+02 E-N=-1.613183306372D+03 KE= 5.509544014131D+02 Exact polarizability: 61.994 2.409 48.876 0.088 -0.132 36.704 Approx polarizability: 91.781 11.426 79.177 0.039 -0.094 54.264 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006071693 -0.004499025 0.001072969 2 6 -0.000135361 -0.000131973 0.000023100 3 16 0.000041813 0.000006415 -0.000000621 4 1 0.000000521 0.000000208 0.000005762 5 8 0.000054304 0.000081541 -0.000016409 6 1 0.005074644 0.001652045 -0.002151326 7 1 -0.000212264 0.000185595 -0.000838209 8 1 0.001248035 0.002705195 0.001904733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071693 RMS 0.002088671 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 140 basis functions, 214 primitive gaussians, 148 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.9908364885 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-77271/300/Gau-606701.chk" B after Tr= 0.000198 0.000150 -0.000033 Rot= 1.000000 -0.000011 -0.000008 -0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=64334727. 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. SCF Done: E(RB3LYP) = -552.122367464 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 140 NOA= 20 NOB= 20 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.36807201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64304251. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.89D-15 3.70D-09 XBig12= 6.45D+01 4.57D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.89D-15 3.70D-09 XBig12= 1.43D+01 8.69D-01. 24 vectors produced by pass 2 Test12= 8.89D-15 3.70D-09 XBig12= 3.16D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 8.89D-15 3.70D-09 XBig12= 2.13D-03 1.08D-02. 24 vectors produced by pass 4 Test12= 8.89D-15 3.70D-09 XBig12= 1.06D-05 5.83D-04. 19 vectors produced by pass 5 Test12= 8.89D-15 3.70D-09 XBig12= 1.92D-08 2.19D-05. 8 vectors produced by pass 6 Test12= 8.89D-15 3.70D-09 XBig12= 2.56D-11 7.53D-07. 3 vectors produced by pass 7 Test12= 8.89D-15 3.70D-09 XBig12= 2.78D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 49.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.87025 -19.13744 -10.30201 -10.19638 -7.95748 Alpha occ. eigenvalues -- -5.92089 -5.91702 -5.91242 -1.07694 -0.79746 Alpha occ. eigenvalues -- -0.74297 -0.55895 -0.48691 -0.46881 -0.46583 Alpha occ. eigenvalues -- -0.41032 -0.39465 -0.39103 -0.28068 -0.27708 Alpha virt. eigenvalues -- -0.03901 -0.01369 -0.00209 0.01815 0.04209 Alpha virt. eigenvalues -- 0.04301 0.04555 0.06767 0.07081 0.08195 Alpha virt. eigenvalues -- 0.09555 0.09778 0.11601 0.12375 0.14419 Alpha virt. eigenvalues -- 0.15048 0.18219 0.21745 0.22982 0.24956 Alpha virt. eigenvalues -- 0.26797 0.27705 0.28732 0.31587 0.31690 Alpha virt. eigenvalues -- 0.34023 0.36125 0.37326 0.38465 0.39877 Alpha virt. eigenvalues -- 0.42219 0.43436 0.45048 0.51488 0.54904 Alpha virt. eigenvalues -- 0.55637 0.58814 0.59294 0.63177 0.65621 Alpha virt. eigenvalues -- 0.68776 0.72038 0.74731 0.76690 0.78038 Alpha virt. eigenvalues -- 0.84434 0.88132 0.95373 1.01320 1.03251 Alpha virt. eigenvalues -- 1.04121 1.10883 1.13640 1.16794 1.17706 Alpha virt. eigenvalues -- 1.24310 1.34360 1.38644 1.43437 1.45804 Alpha virt. eigenvalues -- 1.57151 1.59756 1.60877 1.67103 1.69104 Alpha virt. eigenvalues -- 1.74497 1.79539 1.81115 1.85466 1.91838 Alpha virt. eigenvalues -- 1.99126 2.02323 2.15645 2.16351 2.18830 Alpha virt. eigenvalues -- 2.21156 2.23982 2.26832 2.29266 2.32099 Alpha virt. eigenvalues -- 2.37888 2.40424 2.49759 2.57769 2.61619 Alpha virt. eigenvalues -- 2.64412 2.69682 2.76311 2.80568 3.04588 Alpha virt. eigenvalues -- 3.12338 3.18282 3.25906 3.29226 3.32876 Alpha virt. eigenvalues -- 3.37792 3.42039 3.44299 3.54882 3.67964 Alpha virt. eigenvalues -- 3.80557 4.18475 4.21642 4.32143 5.04120 Alpha virt. eigenvalues -- 5.18532 5.93928 6.77822 6.80339 7.01160 Alpha virt. eigenvalues -- 7.16739 7.19218 7.94566 17.28968 17.39309 Alpha virt. eigenvalues -- 17.57527 23.88113 23.96392 49.96035 189.09686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282862 0.196329 -0.061487 0.010664 -0.098969 0.428643 2 C 0.196329 4.840673 0.203744 -0.023037 0.449046 -0.056897 3 S -0.061487 0.203744 15.784550 0.291869 -0.111434 0.002943 4 H 0.010664 -0.023037 0.291869 0.596826 -0.001917 -0.000255 5 O -0.098969 0.449046 -0.111434 -0.001917 8.122706 0.005699 6 H 0.428643 -0.056897 0.002943 -0.000255 0.005699 0.515802 7 H 0.396695 -0.024803 -0.006423 -0.000104 -0.000366 -0.021434 8 H 0.384382 -0.030803 0.008358 0.000389 0.004057 -0.024791 7 8 1 C 0.396695 0.384382 2 C -0.024803 -0.030803 3 S -0.006423 0.008358 4 H -0.000104 0.000389 5 O -0.000366 0.004057 6 H -0.021434 -0.024791 7 H 0.525518 -0.026960 8 H -0.026960 0.544786 Mulliken charges: 1 1 C -0.539120 2 C 0.445749 3 S -0.112120 4 H 0.125566 5 O -0.368823 6 H 0.150290 7 H 0.157877 8 H 0.140582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090372 2 C 0.445749 3 S 0.013446 5 O -0.368823 APT charges: 1 1 C -0.096711 2 C 1.060753 3 S -0.329720 4 H 0.057142 5 O -0.772202 6 H 0.023247 7 H 0.031922 8 H 0.025568 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015973 2 C 1.060753 3 S -0.272578 5 O -0.772202 Electronic spatial extent (au): = 381.0446 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0254 Y= -1.8509 Z= 0.0807 Tot= 1.8529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6633 YY= -33.7101 ZZ= -32.2787 XY= -5.1030 XZ= -0.0871 YZ= 0.0843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2207 YY= -1.8261 ZZ= -0.3946 XY= -5.1030 XZ= -0.0871 YZ= 0.0843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2453 YYY= -2.1987 ZZZ= 0.8186 XYY= -3.3745 XXY= 2.3221 XXZ= -0.0845 XZZ= 3.5929 YZZ= 1.3352 YYZ= -0.2511 XYZ= -0.5727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.2252 YYYY= -167.8358 ZZZZ= -45.6045 XXXY= -8.5358 XXXZ= -2.7850 YYYX= -5.4063 YYYZ= 1.4450 ZZZX= 1.2146 ZZZY= -0.8942 XXYY= -79.5284 XXZZ= -60.7439 YYZZ= -33.6162 XXYZ= -0.3466 YYXZ= 0.3626 ZZXY= -1.2159 N-N= 1.529908364885D+02 E-N=-1.613156643691D+03 KE= 5.509497846261D+02 Exact polarizability: 62.258 2.433 48.770 -0.021 -0.186 36.682 Approx polarizability: 92.101 11.454 79.027 -0.125 -0.191 54.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005853337 0.004514211 -0.000903149 2 6 0.000136508 0.000131115 -0.000024352 3 16 -0.000041794 -0.000006530 0.000000929 4 1 -0.000000187 -0.000000320 -0.000005276 5 8 -0.000053890 -0.000081680 0.000016584 6 1 -0.004824718 -0.001575164 0.002043751 7 1 0.000215903 -0.000186145 0.000843181 8 1 -0.001285159 -0.002795488 -0.001971668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853337 RMS 0.002037006 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 12 Difference= 4.9389529279D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 1 Difference= 2.0974821587D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 52.4646 318.0605 368.2086 Red. masses -- 1.0491 3.0537 1.0960 Frc consts -- 0.0017 0.1820 0.0875 IR Inten -- 0.0973 6.1568 17.4121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.27 0.04 -0.01 0.03 0.01 0.03 2 6 0.01 0.00 -0.01 0.00 -0.15 0.01 0.00 -0.02 -0.03 3 16 0.00 -0.00 0.02 -0.11 0.09 0.01 -0.02 0.01 -0.03 4 1 0.01 0.00 -0.03 0.26 0.24 -0.32 0.05 -0.02 0.98 5 8 -0.00 0.00 -0.04 -0.07 -0.13 0.00 -0.00 -0.02 -0.02 6 1 0.17 0.13 0.52 0.16 0.38 0.00 0.05 0.02 0.08 7 1 -0.46 -0.39 -0.06 0.39 0.06 -0.02 -0.04 0.06 0.06 8 1 0.22 0.21 -0.47 0.54 -0.06 -0.05 0.09 -0.03 0.06 4 5 6 A A A Frequencies -- 437.2850 528.1121 611.7300 Red. masses -- 8.1768 3.0811 3.8483 Frc consts -- 0.9212 0.5063 0.8485 IR Inten -- 3.1425 1.7834 82.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 -0.01 0.02 -0.02 -0.00 0.17 -0.20 0.00 2 6 0.06 0.15 -0.01 0.02 0.01 0.39 0.28 0.09 -0.04 3 16 -0.27 -0.14 0.00 -0.01 -0.00 -0.05 -0.12 -0.02 0.00 4 1 -0.59 -0.25 -0.07 -0.05 -0.03 0.20 0.11 0.06 -0.04 5 8 0.48 0.01 0.00 -0.00 0.02 -0.15 -0.10 0.19 0.02 6 1 0.03 0.31 0.03 -0.15 0.11 -0.30 0.33 -0.73 -0.02 7 1 0.06 0.22 0.01 0.42 -0.50 -0.22 -0.04 -0.23 0.02 8 1 0.16 0.14 -0.01 -0.23 0.26 -0.24 -0.26 -0.04 0.06 7 8 9 A A A Frequencies -- 837.9649 1003.4761 1029.8122 Red. masses -- 1.3582 1.7403 1.6307 Frc consts -- 0.5619 1.0325 1.0189 IR Inten -- 29.1521 39.7219 4.6011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 -0.02 -0.14 0.05 -0.00 -0.06 -0.15 2 6 0.07 -0.04 0.02 -0.12 0.08 -0.05 -0.03 0.02 0.16 3 16 -0.02 -0.04 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 -0.01 4 1 0.86 0.28 -0.02 0.63 0.20 0.02 0.13 0.04 -0.01 5 8 0.01 -0.03 -0.00 0.05 0.10 0.01 0.01 0.04 -0.03 6 1 0.01 -0.09 -0.01 -0.20 0.31 -0.05 0.18 -0.04 0.32 7 1 -0.17 0.10 -0.00 0.38 -0.20 -0.03 -0.36 0.52 0.10 8 1 -0.27 0.19 0.04 0.35 -0.19 -0.14 0.34 -0.47 0.24 10 11 12 A A A Frequencies -- 1134.4631 1389.5851 1464.8203 Red. masses -- 2.3682 1.2427 1.0465 Frc consts -- 1.7958 1.4138 1.3230 IR Inten -- 149.4758 21.0005 14.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.00 0.10 -0.11 0.02 -0.04 -0.03 0.00 2 6 0.28 -0.06 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 3 16 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.14 -0.05 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 5 8 -0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 6 1 -0.38 0.69 0.08 -0.20 0.44 -0.23 0.19 -0.27 0.32 7 1 0.19 0.24 0.04 -0.42 0.41 0.23 0.49 0.49 0.09 8 1 0.31 -0.15 -0.13 -0.39 0.29 -0.22 -0.05 0.30 -0.45 13 14 15 A A A Frequencies -- 1477.1215 1782.6471 2677.0475 Red. masses -- 1.0536 11.1258 1.0382 Frc consts -- 1.3544 20.8312 4.3839 IR Inten -- 11.2088 321.2143 1.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.01 -0.06 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.00 -0.02 0.14 0.74 0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.00 4 1 0.00 -0.00 0.00 0.19 0.07 -0.00 -0.34 0.94 0.05 5 8 0.00 0.00 0.00 -0.14 -0.49 -0.00 -0.00 0.00 -0.00 6 1 0.13 0.39 0.55 -0.06 0.18 -0.03 0.00 0.00 0.00 7 1 0.26 -0.13 -0.10 -0.02 -0.14 -0.04 -0.00 0.00 -0.00 8 1 -0.54 -0.03 0.36 0.15 -0.19 0.12 -0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 3039.4909 3104.2500 3137.7325 Red. masses -- 1.0363 1.0975 1.1045 Frc consts -- 5.6408 6.2312 6.4069 IR Inten -- 0.5785 3.5802 4.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 -0.00 -0.02 -0.09 -0.07 -0.06 0.01 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.39 0.14 -0.17 -0.30 -0.10 0.11 0.73 0.24 -0.31 7 1 0.09 -0.21 0.69 0.08 -0.20 0.62 -0.03 0.03 -0.12 8 1 -0.19 -0.39 -0.28 0.25 0.52 0.34 0.19 0.41 0.29 ------------------- - 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 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 Molecular mass: 75.99829 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 181.550091 372.709304 543.025095 X 0.991202 -0.132356 -0.000332 Y 0.132356 0.991202 0.000335 Z 0.000285 -0.000376 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47708 0.23239 0.15950 Rotational constants (GHZ): 9.94073 4.84222 3.32350 Zero-point vibrational energy 145910.1 (Joules/Mol) 34.87336 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.48 457.62 529.77 629.16 759.84 (Kelvin) 880.14 1205.64 1443.78 1481.67 1632.24 1999.30 2107.55 2125.25 2564.83 3851.67 4373.15 4466.32 4514.50 Zero-point correction= 0.055574 (Hartree/Particle) Thermal correction to Energy= 0.060788 Thermal correction to Enthalpy= 0.061732 Thermal correction to Gibbs Free Energy= 0.026832 Sum of electronic and zero-point Energies= -552.066859 Sum of electronic and thermal Energies= -552.061645 Sum of electronic and thermal Enthalpies= -552.060701 Sum of electronic and thermal Free Energies= -552.095601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.145 16.563 73.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 25.111 Vibrational 36.368 10.602 9.443 Vibration 1 0.596 1.977 4.722 Vibration 2 0.704 1.639 1.320 Vibration 3 0.741 1.538 1.087 Vibration 4 0.798 1.389 0.835 Vibration 5 0.883 1.188 0.591 Vibration 6 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.455100D-12 -12.341893 -28.418260 Total V=0 0.166135D+14 13.220460 30.441235 Vib (Bot) 0.254688D-24 -24.593992 -56.629759 Vib (Bot) 1 0.393927D+01 0.595416 1.370996 Vib (Bot) 2 0.591710D+00 -0.227891 -0.524738 Vib (Bot) 3 0.495048D+00 -0.305352 -0.703100 Vib (Bot) 4 0.396181D+00 -0.402107 -0.925885 Vib (Bot) 5 0.303363D+00 -0.518037 -1.192825 Vib (Bot) 6 0.241145D+00 -0.617723 -1.422359 Vib (V=0) 0.929741D+01 0.968362 2.229735 Vib (V=0) 1 0.447088D+01 0.650393 1.497584 Vib (V=0) 2 0.127467D+01 0.105399 0.242691 Vib (V=0) 3 0.120361D+01 0.080487 0.185329 Vib (V=0) 4 0.113793D+01 0.056117 0.129214 Vib (V=0) 5 0.108483D+01 0.035363 0.081426 Vib (V=0) 6 0.105511D+01 0.023299 0.053648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260411D+08 7.415660 17.075187 Rotational 0.686181D+05 4.836439 11.136312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000200 0.000000273 -0.000000148 2 6 0.000000217 -0.000000045 0.000000096 3 16 -0.000000029 0.000000178 0.000000268 4 1 0.000000013 0.000000198 -0.000000131 5 8 -0.000000157 -0.000000014 0.000000037 6 1 0.000000091 -0.000000180 -0.000000104 7 1 -0.000000096 -0.000000263 -0.000000020 8 1 0.000000161 -0.000000147 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000273 RMS 0.000000153 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.3011370900977 -1.1574852434095 0.0011006057342 C 0.5175550709567 0.1331171654794 -0.0085266001155 S -1.2810199156363 -0.1270098422959 -0.0015006841896 H -1.5717476403682 1.1831827042901 0.0650249788649 O 1.0120716369420 1.2258593900634 0.0002644091483 H 2.2967426970005 -0.9724362925971 -0.3995316753732 H 1.3961885617732 -1.4992170693465 1.0354180948056 H 0.8005093707012 -1.9405933692158 -0.5690802682905 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.540979 Inertia moments : X= 181.55009 , Y= 372.70930 , Z= 543.02509 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 18 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Data for Anharmonic Potential Energy Surface -------------------------------------------- Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 9,j= 12 - Pji(Y) = -0.00384861 while Pij(Y) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 7,j= 17 - Pji(X) is NULL while Pij(X) = -0.00374009 ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.266606D-01 0.000000D+00 3 0.000000D+00 0.253213D-01 0.000000D+00 4 0.000000D+00 -0.182150D-02 0.000000D+00 0.000000D+00 5 0.429431D-01 -0.436869D-01 -0.473607D-02 0.145681D-02 0.000000D+00 6 -0.302081D+00 0.184745D+00 0.977596D-01 0.251789D-02 0.343882D-01 7 -0.231299D+00 0.585994D+00 0.968363D-01 -0.101151D-01 0.469146D-01 8 -0.352989D-02 -0.622513D+00 -0.141944D+00 0.000000D+00 0.000000D+00 9 -0.169258D+00 -0.147836D+00 -0.188206D-01 0.700842D-02 -0.111811D-01 10 -0.316676D+00 -0.819608D-01 -0.550595D+00 -0.665129D-02 -0.409277D+00 11 0.534443D-01 0.895844D-02 -0.159140D+00 -0.110075D-01 -0.109690D+00 12 -0.648858D-01 -0.139818D-01 0.204325D-01 0.205033D-01 0.475216D-01 13 -0.103143D+00 -0.758371D-02 0.287881D-01 0.248314D-01 -0.805562D-01 14 -0.139587D+00 -0.885874D-01 -0.333859D+00 -0.133074D+00 0.751962D+00 15 -0.212962D-01 -0.766897D-02 -0.592388D-02 -0.256670D-01 0.122659D-01 16 -0.362652D-01 -0.150499D-01 -0.591554D-01 0.930536D+00 0.329701D-01 17 0.749998D-01 0.485734D-02 -0.216912D-01 0.184674D+00 0.169271D-01 18 0.160490D+00 -0.111480D+00 0.507081D+00 -0.467988D-01 -0.121527D+00 6 7 8 9 10 6 0.000000D+00 7 -0.158878D+00 0.000000D+00 8 -0.477050D+00 -0.561560D-01 0.000000D+00 9 -0.211028D+00 0.243878D+00 0.548613D-01 0.000000D+00 10 0.312998D+00 0.113382D+00 0.184529D+00 -0.275627D-01 0.000000D+00 11 0.168680D+00 -0.193088D+00 0.399160D-01 -0.270788D-02 0.242069D+00 12 -0.461910D-01 0.116022D+00 -0.455775D-02 0.995130D-02 -0.178690D+00 13 -0.129426D+00 0.144092D+00 0.363005D-01 -0.406744D-01 0.661427D-01 14 0.185193D+00 0.103512D+00 0.222034D-01 0.269213D+00 0.673526D-02 15 -0.848243D-02 0.291478D-01 0.804571D-02 0.697563D-02 -0.369194D-01 16 0.242242D-01 0.238277D-01 0.125560D-01 0.283952D-01 0.181789D-01 17 0.982332D-01 -0.106765D+00 -0.273434D-01 0.204940D-01 -0.913303D-01 18 0.183015D-01 0.219702D+00 0.164072D+00 0.303771D+00 0.712995D-01 11 12 13 14 15 11 0.000000D+00 12 -0.343571D-01 0.000000D+00 13 0.149321D-01 -0.676513D-02 0.000000D+00 14 0.150806D+00 -0.612246D-01 0.103769D-01 0.000000D+00 15 -0.785494D-02 0.161707D-01 -0.133715D-01 0.152047D+00 0.000000D+00 16 -0.441055D-02 -0.239800D+00 0.101570D+00 -0.178344D-01 -0.136310D-02 17 -0.359602D-01 -0.245837D-01 0.310137D-02 0.204143D+00 0.324375D-02 18 -0.164462D+00 0.140021D+00 0.265301D+00 0.223151D-01 0.183975D-01 16 17 18 16 0.000000D+00 17 0.124713D+00 0.000000D+00 18 0.406058D-01 -0.228224D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.472999D-01 0.000000D+00 3 0.867262D-02 0.137517D-01 0.000000D+00 4 0.206885D-02 -0.114459D-02 0.000000D+00 0.000000D+00 5 0.121759D-01 0.878973D-02 0.271844D-02 -0.279867D-02 0.000000D+00 6 0.744541D+00 0.252220D-01 0.132206D+00 0.127087D-02 0.125134D-01 7 -0.234458D+00 -0.592097D+00 -0.121899D+00 0.000000D+00 0.724509D-02 8 -0.214343D+00 -0.395029D+00 -0.105202D+00 0.111284D-02 0.562642D-02 9 -0.559039D-01 0.288642D+00 0.644950D-01 -0.389996D-02 -0.184464D-01 10 0.285566D+00 -0.325732D-01 -0.321225D+00 0.337582D-02 0.123934D+00 11 0.153535D+00 -0.279161D+00 -0.141222D+00 -0.276170D-01 0.465963D-01 12 -0.542285D-01 0.122586D+00 0.202524D-01 -0.356026D-01 -0.237294D-01 13 -0.549214D-01 0.138715D+00 0.128441D-01 -0.117057D-02 0.235081D-01 14 0.126844D+00 -0.654027D-01 -0.220478D+00 -0.245687D-01 -0.284326D+00 15 0.000000D+00 0.175533D-01 -0.125204D-01 -0.115167D-01 -0.559887D-02 16 0.231581D-01 -0.118146D-01 -0.713493D-01 0.208252D+00 0.437145D-01 17 0.412836D-01 -0.982772D-01 -0.623340D-02 0.297095D-01 0.146134D-01 18 0.187226D+00 0.941268D-01 -0.743611D+00 -0.106364D-01 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.260146D+00 0.000000D+00 8 -0.303484D+00 0.257719D-02 0.000000D+00 9 -0.810336D-01 0.142044D+00 0.721599D-02 0.000000D+00 10 0.259845D+00 0.185572D+00 0.128334D+00 -0.465605D+00 0.000000D+00 11 0.185995D-01 -0.958933D-01 0.681936D-01 -0.144111D+00 0.523697D-01 12 0.273915D-01 0.879895D-01 -0.312058D-01 0.469589D-01 -0.815402D-01 13 0.473911D-01 0.980400D-01 -0.214499D-01 -0.515110D-01 -0.131807D+00 14 0.914284D-01 0.172366D+00 -0.295423D-01 0.482607D+00 -0.693839D-01 15 0.764784D-02 0.260447D-01 -0.273695D-02 0.000000D+00 -0.152292D-01 16 0.283688D-01 0.519721D-01 -0.365912D-01 0.184482D+00 -0.123759D+00 17 -0.471646D-01 -0.656842D-01 0.154393D-01 0.376039D-01 0.875882D-01 18 -0.887744D-01 0.146375D+00 -0.295324D+00 0.166768D+00 0.869424D-01 11 12 13 14 15 11 0.000000D+00 12 0.100086D-01 0.000000D+00 13 -0.537296D-01 0.635225D-01 0.000000D+00 14 0.275195D+00 -0.299509D+00 -0.503792D+00 0.000000D+00 15 -0.111434D-01 -0.288181D-01 -0.290651D-01 0.102482D+00 0.000000D+00 16 0.493715D+00 0.680529D+00 0.909419D-01 -0.422867D-01 0.159233D+00 17 0.139888D+00 0.120489D+00 0.112159D-01 0.110674D-01 0.388520D-01 18 -0.208959D+00 0.521160D-01 0.997060D-01 -0.178695D-01 0.189076D+00 16 17 18 16 0.000000D+00 17 -0.336405D+00 0.000000D+00 18 0.199409D-01 -0.912251D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.133404D-01 0.000000D+00 3 0.344496D-01 -0.412536D-02 0.000000D+00 4 0.000000D+00 0.151833D-02 -0.271936D-02 0.000000D+00 5 0.276181D-01 0.598425D-01 -0.531639D-01 0.542510D-01 0.000000D+00 6 -0.468643D+00 0.208186D+00 -0.267389D-01 0.000000D+00 0.219059D-02 7 -0.181792D+00 -0.313153D+00 0.312495D-01 -0.195191D-02 0.768450D-01 8 -0.638917D+00 0.870668D-01 -0.631403D-01 -0.221677D-01 -0.540061D-01 9 -0.215502D+00 -0.265869D+00 0.403541D+00 0.932503D-01 0.605588D+00 10 0.195073D+00 -0.218654D+00 0.129288D+00 -0.104985D+00 -0.537864D-01 11 0.144986D+00 0.209917D+00 -0.327098D+00 0.507665D+00 0.325397D+00 12 -0.572204D-01 -0.139463D+00 0.182026D+00 0.789549D+00 -0.174511D+00 13 -0.102232D+00 -0.189627D+00 0.237182D+00 0.119269D+00 -0.538361D+00 14 0.160454D+00 -0.101840D+00 0.185597D-01 -0.258064D-01 -0.157665D-01 15 -0.111894D-01 -0.336274D-01 0.380080D-01 0.115784D+00 -0.362332D+00 16 0.267232D-01 -0.463564D-01 0.184472D-01 -0.506589D-01 0.179119D-01 17 0.778735D-01 0.138373D+00 -0.168218D+00 0.225401D+00 -0.349219D-01 18 -0.279162D-01 -0.197376D+00 -0.593273D-01 -0.784889D-02 0.289099D-01 6 7 8 9 10 6 0.000000D+00 7 0.940526D-01 0.000000D+00 8 0.159272D-01 -0.556614D+00 0.000000D+00 9 0.235081D+00 0.920043D-01 -0.271732D+00 0.000000D+00 10 0.197973D+00 -0.321643D+00 -0.899378D-01 0.634331D-01 0.000000D+00 11 -0.135926D+00 -0.230206D+00 0.179145D+00 -0.134726D+00 -0.740515D-02 12 0.898120D-01 0.916144D-01 -0.877473D-01 0.122854D+00 0.574745D-01 13 0.136633D+00 -0.421930D-02 -0.644809D-01 -0.291671D+00 0.292988D-01 14 0.826039D-01 -0.227891D+00 -0.239804D-01 0.559713D-02 0.197387D-01 15 0.971453D-02 -0.475807D-01 -0.296414D-01 0.122072D-01 -0.872049D-01 16 0.254400D-01 -0.483691D-01 0.593840D-02 -0.381149D-01 0.405995D-01 17 -0.116067D+00 -0.541771D-01 0.212709D-01 0.255817D+00 -0.154626D+00 18 -0.312438D+00 -0.252212D-01 0.918486D-01 -0.122403D-01 0.449451D+00 11 12 13 14 15 11 0.000000D+00 12 -0.974498D-01 0.000000D+00 13 0.669453D-02 0.368422D-01 0.000000D+00 14 -0.153440D-01 -0.607950D-02 -0.107579D-01 0.000000D+00 15 0.320602D+00 0.694321D-01 0.112986D-01 0.576180D-02 0.000000D+00 16 -0.210476D-01 0.114992D+00 -0.337618D-01 0.716583D-02 -0.126758D+00 17 0.301312D+00 -0.382054D+00 0.185076D+00 0.959473D-02 0.658933D+00 18 0.150052D+00 -0.302608D-01 -0.178010D-01 0.303404D+00 0.273616D-01 16 17 18 16 0.000000D+00 17 0.110096D-01 0.000000D+00 18 0.688950D-01 0.237590D-01 0.000000D+00 148 Coriolis couplings larger than .100D-02 along the X axis 148 Coriolis couplings larger than .100D-02 along the Y axis 151 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.552122D+03 : : (cm-1): -0.251565D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.02666 x 3 2 0.02532 x 4 2 -0.00182 x 5 1 0.04294 x 5 2 -0.04369 x 5 3 -0.00474 x 5 4 0.00146 x 6 1 -0.30208 x 6 2 0.18475 x 6 3 0.09776 x 6 4 0.00252 x 6 5 0.03439 x 7 1 -0.23130 x 7 2 0.58599 x 7 3 0.09684 x 7 4 -0.01012 x 7 5 0.04691 x 7 6 -0.15888 x 8 1 -0.00353 x 8 2 -0.62251 x 8 3 -0.14194 x 8 6 -0.47705 x 8 7 -0.05616 x 9 1 -0.16926 x 9 2 -0.14784 x 9 3 -0.01882 x 9 4 0.00701 x 9 5 -0.01118 x 9 6 -0.21103 x 9 7 0.24388 x 9 8 0.05486 x 10 1 -0.31668 x 10 2 -0.08196 x 10 3 -0.55060 x 10 4 -0.00665 x 10 5 -0.40928 x 10 6 0.31300 x 10 7 0.11338 x 10 8 0.18453 x 10 9 -0.02756 x 11 1 0.05344 x 11 2 0.00896 x 11 3 -0.15914 x 11 4 -0.01101 x 11 5 -0.10969 x 11 6 0.16868 x 11 7 -0.19309 x 11 8 0.03992 x 11 9 -0.00271 x 11 10 0.24207 x 12 1 -0.06489 x 12 2 -0.01398 x 12 3 0.02043 x 12 4 0.02050 x 12 5 0.04752 x 12 6 -0.04619 x 12 7 0.11602 x 12 8 -0.00456 x 12 9 0.00995 x 12 10 -0.17869 x 12 11 -0.03436 x 13 1 -0.10314 x 13 2 -0.00758 x 13 3 0.02879 x 13 4 0.02483 x 13 5 -0.08056 x 13 6 -0.12943 x 13 7 0.14409 x 13 8 0.03630 x 13 9 -0.04067 x 13 10 0.06614 x 13 11 0.01493 x 13 12 -0.00677 x 14 1 -0.13959 x 14 2 -0.08859 x 14 3 -0.33386 x 14 4 -0.13307 x 14 5 0.75196 x 14 6 0.18519 x 14 7 0.10351 x 14 8 0.02220 x 14 9 0.26921 x 14 10 0.00674 x 14 11 0.15081 x 14 12 -0.06122 x 14 13 0.01038 x 15 1 -0.02130 x 15 2 -0.00767 x 15 3 -0.00592 x 15 4 -0.02567 x 15 5 0.01227 x 15 6 -0.00848 x 15 7 0.02915 x 15 8 0.00805 x 15 9 0.00698 x 15 10 -0.03692 x 15 11 -0.00785 x 15 12 0.01617 x 15 13 -0.01337 x 15 14 0.15205 x 16 1 -0.03627 x 16 2 -0.01505 x 16 3 -0.05916 x 16 4 0.93054 x 16 5 0.03297 x 16 6 0.02422 x 16 7 0.02383 x 16 8 0.01256 x 16 9 0.02840 x 16 10 0.01818 x 16 11 -0.00441 x 16 12 -0.23980 x 16 13 0.10157 x 16 14 -0.01783 x 16 15 -0.00136 x 17 1 0.07500 x 17 2 0.00486 x 17 3 -0.02169 x 17 4 0.18467 x 17 5 0.01693 x 17 6 0.09823 x 17 7 -0.10676 x 17 8 -0.02734 x 17 9 0.02049 x 17 10 -0.09133 x 17 11 -0.03596 x 17 12 -0.02458 x 17 13 0.00310 x 17 14 0.20414 x 17 15 0.00324 x 17 16 0.12471 x 18 1 0.16049 x 18 2 -0.11148 x 18 3 0.50708 x 18 4 -0.04680 x 18 5 -0.12153 x 18 6 0.01830 x 18 7 0.21970 x 18 8 0.16407 x 18 9 0.30377 x 18 10 0.07130 x 18 11 -0.16446 x 18 12 0.14002 x 18 13 0.26530 x 18 14 0.02232 x 18 15 0.01840 x 18 16 0.04061 x 18 17 -0.22822 y 2 1 0.04730 y 3 1 0.00867 y 3 2 0.01375 y 4 1 0.00207 y 4 2 -0.00114 y 5 1 0.01218 y 5 2 0.00879 y 5 3 0.00272 y 5 4 -0.00280 y 6 1 0.74454 y 6 2 0.02522 y 6 3 0.13221 y 6 4 0.00127 y 6 5 0.01251 y 7 1 -0.23446 y 7 2 -0.59210 y 7 3 -0.12190 y 7 5 0.00725 y 7 6 0.26015 y 8 1 -0.21434 y 8 2 -0.39503 y 8 3 -0.10520 y 8 4 0.00111 y 8 5 0.00563 y 8 6 -0.30348 y 8 7 0.00258 y 9 1 -0.05590 y 9 2 0.28864 y 9 3 0.06449 y 9 4 -0.00390 y 9 5 -0.01845 y 9 6 -0.08103 y 9 7 0.14204 y 9 8 0.00722 y 10 1 0.28557 y 10 2 -0.03257 y 10 3 -0.32122 y 10 4 0.00338 y 10 5 0.12393 y 10 6 0.25985 y 10 7 0.18557 y 10 8 0.12833 y 10 9 -0.46561 y 11 1 0.15354 y 11 2 -0.27916 y 11 3 -0.14122 y 11 4 -0.02762 y 11 5 0.04660 y 11 6 0.01860 y 11 7 -0.09589 y 11 8 0.06819 y 11 9 -0.14411 y 11 10 0.05237 y 12 1 -0.05423 y 12 2 0.12259 y 12 3 0.02025 y 12 4 -0.03560 y 12 5 -0.02373 y 12 6 0.02739 y 12 7 0.08799 y 12 8 -0.03121 y 12 9 0.04696 y 12 10 -0.08154 y 12 11 0.01001 y 13 1 -0.05492 y 13 2 0.13872 y 13 3 0.01284 y 13 4 -0.00117 y 13 5 0.02351 y 13 6 0.04739 y 13 7 0.09804 y 13 8 -0.02145 y 13 9 -0.05151 y 13 10 -0.13181 y 13 11 -0.05373 y 13 12 0.06352 y 14 1 0.12684 y 14 2 -0.06540 y 14 3 -0.22048 y 14 4 -0.02457 y 14 5 -0.28433 y 14 6 0.09143 y 14 7 0.17237 y 14 8 -0.02954 y 14 9 0.48261 y 14 10 -0.06938 y 14 11 0.27520 y 14 12 -0.29951 y 14 13 -0.50379 y 15 2 0.01755 y 15 3 -0.01252 y 15 4 -0.01152 y 15 5 -0.00560 y 15 6 0.00765 y 15 7 0.02604 y 15 8 -0.00274 y 15 10 -0.01523 y 15 11 -0.01114 y 15 12 -0.02882 y 15 13 -0.02907 y 15 14 0.10248 y 16 1 0.02316 y 16 2 -0.01181 y 16 3 -0.07135 y 16 4 0.20825 y 16 5 0.04371 y 16 6 0.02837 y 16 7 0.05197 y 16 8 -0.03659 y 16 9 0.18448 y 16 10 -0.12376 y 16 11 0.49372 y 16 12 0.68053 y 16 13 0.09094 y 16 14 -0.04229 y 16 15 0.15923 y 17 1 0.04128 y 17 2 -0.09828 y 17 3 -0.00623 y 17 4 0.02971 y 17 5 0.01461 y 17 6 -0.04716 y 17 7 -0.06568 y 17 8 0.01544 y 17 9 0.03760 y 17 10 0.08759 y 17 11 0.13989 y 17 12 0.12049 y 17 13 0.01122 y 17 14 0.01107 y 17 15 0.03885 y 17 16 -0.33640 y 18 1 0.18723 y 18 2 0.09413 y 18 3 -0.74361 y 18 4 -0.01064 y 18 6 -0.08877 y 18 7 0.14638 y 18 8 -0.29532 y 18 9 0.16677 y 18 10 0.08694 y 18 11 -0.20896 y 18 12 0.05212 y 18 13 0.09971 y 18 14 -0.01787 y 18 15 0.18908 y 18 16 0.01994 y 18 17 -0.09123 z 2 1 -0.01334 z 3 1 0.03445 z 3 2 -0.00413 z 4 2 0.00152 z 4 3 -0.00272 z 5 1 0.02762 z 5 2 0.05984 z 5 3 -0.05316 z 5 4 0.05425 z 6 1 -0.46864 z 6 2 0.20819 z 6 3 -0.02674 z 6 5 0.00219 z 7 1 -0.18179 z 7 2 -0.31315 z 7 3 0.03125 z 7 4 -0.00195 z 7 5 0.07685 z 7 6 0.09405 z 8 1 -0.63892 z 8 2 0.08707 z 8 3 -0.06314 z 8 4 -0.02217 z 8 5 -0.05401 z 8 6 0.01593 z 8 7 -0.55661 z 9 1 -0.21550 z 9 2 -0.26587 z 9 3 0.40354 z 9 4 0.09325 z 9 5 0.60559 z 9 6 0.23508 z 9 7 0.09200 z 9 8 -0.27173 z 10 1 0.19507 z 10 2 -0.21865 z 10 3 0.12929 z 10 4 -0.10499 z 10 5 -0.05379 z 10 6 0.19797 z 10 7 -0.32164 z 10 8 -0.08994 z 10 9 0.06343 z 11 1 0.14499 z 11 2 0.20992 z 11 3 -0.32710 z 11 4 0.50767 z 11 5 0.32540 z 11 6 -0.13593 z 11 7 -0.23021 z 11 8 0.17915 z 11 9 -0.13473 z 11 10 -0.00741 z 12 1 -0.05722 z 12 2 -0.13946 z 12 3 0.18203 z 12 4 0.78955 z 12 5 -0.17451 z 12 6 0.08981 z 12 7 0.09161 z 12 8 -0.08775 z 12 9 0.12285 z 12 10 0.05747 z 12 11 -0.09745 z 13 1 -0.10223 z 13 2 -0.18963 z 13 3 0.23718 z 13 4 0.11927 z 13 5 -0.53836 z 13 6 0.13663 z 13 7 -0.00422 z 13 8 -0.06448 z 13 9 -0.29167 z 13 10 0.02930 z 13 11 0.00669 z 13 12 0.03684 z 14 1 0.16045 z 14 2 -0.10184 z 14 3 0.01856 z 14 4 -0.02581 z 14 5 -0.01577 z 14 6 0.08260 z 14 7 -0.22789 z 14 8 -0.02398 z 14 9 0.00560 z 14 10 0.01974 z 14 11 -0.01534 z 14 12 -0.00608 z 14 13 -0.01076 z 15 1 -0.01119 z 15 2 -0.03363 z 15 3 0.03801 z 15 4 0.11578 z 15 5 -0.36233 z 15 6 0.00971 z 15 7 -0.04758 z 15 8 -0.02964 z 15 9 0.01221 z 15 10 -0.08720 z 15 11 0.32060 z 15 12 0.06943 z 15 13 0.01130 z 15 14 0.00576 z 16 1 0.02672 z 16 2 -0.04636 z 16 3 0.01845 z 16 4 -0.05066 z 16 5 0.01791 z 16 6 0.02544 z 16 7 -0.04837 z 16 8 0.00594 z 16 9 -0.03811 z 16 10 0.04060 z 16 11 -0.02105 z 16 12 0.11499 z 16 13 -0.03376 z 16 14 0.00717 z 16 15 -0.12676 z 17 1 0.07787 z 17 2 0.13837 z 17 3 -0.16822 z 17 4 0.22540 z 17 5 -0.03492 z 17 6 -0.11607 z 17 7 -0.05418 z 17 8 0.02127 z 17 9 0.25582 z 17 10 -0.15463 z 17 11 0.30131 z 17 12 -0.38205 z 17 13 0.18508 z 17 14 0.00959 z 17 15 0.65893 z 17 16 0.01101 z 18 1 -0.02792 z 18 2 -0.19738 z 18 3 -0.05933 z 18 4 -0.00785 z 18 5 0.02891 z 18 6 -0.31244 z 18 7 -0.02522 z 18 8 0.09185 z 18 9 -0.01224 z 18 10 0.44945 z 18 11 0.15005 z 18 12 -0.03026 z 18 13 -0.01780 z 18 14 0.30340 z 18 15 0.02736 z 18 16 0.06889 z 18 17 0.02376 Num. of Coriolis couplings larger than 0.100D-02: 447 over 513 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3137.73248 5.80072 0.37258 2 2 3104.25002 5.67758 0.36467 3 3 3039.49093 5.44317 0.34962 4 4 2677.04755 4.22243 0.27121 5 5 1782.64714 1.87232 0.12026 6 6 1477.12150 1.28553 0.08257 7 7 1464.82030 1.26421 0.08120 8 8 1389.58511 1.13768 0.07307 9 9 1134.46308 0.75828 0.04870 10 10 1029.81219 0.62484 0.04013 11 11 1003.47611 0.59329 0.03811 12 12 837.96493 0.41372 0.02657 13 13 611.72996 0.22048 0.01416 14 14 528.11205 0.16432 0.01055 15 15 437.28499 0.11266 0.00724 16 16 368.20859 0.07988 0.00513 17 17 318.06048 0.05960 0.00383 18 18 52.46457 0.00162 0.00010 Num. of 2nd derivatives larger than 0.371D-04: 18 over 171 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 830.04597 14.80345 0.50316 2 1 1 813.12551 14.42410 0.49027 2 2 1 -427.96932 -7.55117 -0.25666 2 2 2 72.96148 1.28046 0.04352 3 1 1 -895.39365 -15.71692 -0.53421 3 2 1 -5.00376 -0.08736 -0.00297 3 2 2 -1160.23070 -20.14830 -0.68483 3 3 1 -93.81663 -1.62079 -0.05509 3 3 2 -244.59234 -4.20300 -0.14286 3 3 3 -1126.03922 -19.14660 -0.65078 4 1 1 -1.65215 -0.02722 -0.00093 4 2 1 1.39493 0.02286 0.00078 4 2 2 -0.11344 -0.00185 -0.00006 4 3 1 -0.14953 -0.00242 -0.00008 4 3 2 3.33926 0.05385 0.00183 4 3 3 1.02580 0.01637 0.00056 4 4 1 0.42898 0.00653 0.00022 4 4 2 -3.55318 -0.05378 -0.00183 4 4 3 -0.84732 -0.01269 -0.00043 4 4 4 -1619.86438 -22.76668 -0.77382 5 1 1 4.71743 0.06341 0.00216 5 2 1 6.77263 0.09056 0.00308 5 2 2 -6.59523 -0.08771 -0.00298 5 3 1 -13.94477 -0.18450 -0.00627 5 3 2 -3.64114 -0.04792 -0.00163 5 3 3 -4.42122 -0.05757 -0.00196 5 4 1 0.14851 0.00184 0.00006 5 4 2 0.08950 0.00111 0.00004 5 4 4 7.47534 0.08573 0.00291 5 5 1 0.67440 0.00683 0.00023 5 5 2 0.90423 0.00911 0.00031 5 5 3 -0.71465 -0.00713 -0.00024 5 5 4 -2.30861 -0.02161 -0.00073 5 5 5 -586.87307 -4.48208 -0.15234 6 1 1 70.61770 0.86412 0.02937 6 2 1 -49.55650 -0.60316 -0.02050 6 2 2 -60.93046 -0.73763 -0.02507 6 3 1 -0.33530 -0.00404 -0.00014 6 3 2 -9.94302 -0.11911 -0.00405 6 3 3 -10.89041 -0.12909 -0.00439 6 4 1 0.31388 0.00355 0.00012 6 4 2 -0.11221 -0.00126 -0.00004 6 4 3 0.11147 0.00124 0.00004 6 4 4 4.29240 0.04481 0.00152 6 5 1 7.87970 0.07268 0.00247 6 5 2 2.93026 0.02688 0.00091 6 5 3 -1.80043 -0.01634 -0.00056 6 5 4 -0.13343 -0.00114 -0.00004 6 5 5 -12.87901 -0.08954 -0.00304 6 6 1 -44.77468 -0.37592 -0.01278 6 6 2 -112.10736 -0.93619 -0.03182 6 6 3 109.75036 0.90690 0.03082 6 6 5 3.67145 0.02323 0.00079 6 6 6 -76.99637 -0.44354 -0.01508 7 1 1 46.67951 0.56882 0.01933 7 2 1 70.15521 0.85031 0.02890 7 2 2 -56.70646 -0.68363 -0.02324 7 3 1 20.03876 0.24033 0.00817 7 3 2 -3.25041 -0.03877 -0.00132 7 3 3 -1.02880 -0.01214 -0.00041 7 4 1 -0.12936 -0.00146 -0.00005 7 4 2 0.43222 0.00484 0.00016 7 4 3 0.37402 0.00414 0.00014 7 4 4 -0.39193 -0.00407 -0.00014 7 5 1 4.56744 0.04195 0.00143 7 5 2 4.84936 0.04430 0.00151 7 5 3 -2.71099 -0.02451 -0.00083 7 5 5 -47.67106 -0.33003 -0.01122 7 6 1 53.95264 0.45108 0.01533 7 6 2 -32.34438 -0.26898 -0.00914 7 6 3 -1.57044 -0.01292 -0.00044 7 6 4 -0.20213 -0.00156 -0.00005 7 6 5 -4.21181 -0.02654 -0.00090 7 6 6 -32.62334 -0.18714 -0.00636 7 7 1 23.54076 0.19600 0.00666 7 7 2 30.61264 0.25351 0.00862 7 7 3 136.78178 1.12086 0.03810 7 7 5 -10.33249 -0.06484 -0.00220 7 7 6 56.31205 0.32168 0.01093 7 7 7 28.77762 0.16371 0.00556 8 1 1 47.04504 0.55835 0.01898 8 2 1 9.07537 0.10713 0.00364 8 2 2 70.21424 0.82444 0.02802 8 3 1 9.03513 0.10554 0.00359 8 3 2 22.00648 0.25569 0.00869 8 3 3 -21.33499 -0.24529 -0.00834 8 4 1 -0.11922 -0.00131 -0.00004 8 4 3 0.21432 0.00231 0.00008 8 4 4 -0.93727 -0.00949 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0.00517 0.00018 17 17 11 -18.91293 -0.01934 -0.00066 17 17 12 -5.11990 -0.00478 -0.00016 17 17 15 -12.44702 -0.00840 -0.00029 17 17 17 21.37891 0.01231 0.00042 18 1 1 11.96937 0.02760 0.00094 18 2 1 23.42042 0.05372 0.00183 18 2 2 -9.66180 -0.02204 -0.00075 18 3 1 -12.34431 -0.02802 -0.00095 18 3 2 9.04647 0.02042 0.00069 18 4 1 0.79740 0.00170 0.00006 18 4 2 -1.02609 -0.00217 -0.00007 18 4 3 0.90788 0.00190 0.00006 18 4 4 7.81260 0.01537 0.00052 18 5 1 8.96015 0.01557 0.00053 18 5 2 -40.97605 -0.07085 -0.00241 18 5 3 -5.78542 -0.00990 -0.00034 18 5 4 -1.15569 -0.00186 -0.00006 18 5 5 5.86115 0.00768 0.00026 18 6 1 -1189.32242 -1.88185 -0.06396 18 6 2 108.19753 0.17028 0.00579 18 6 3 -87.26254 -0.13590 -0.00462 18 6 4 -3.87354 -0.00566 -0.00019 18 6 5 -27.31395 -0.03258 -0.00111 18 6 6 -6.38312 -0.00693 -0.00024 18 7 1 119.02358 0.18754 0.00637 18 7 2 1290.86986 2.02313 0.06876 18 7 3 246.92342 0.38293 0.01302 18 7 4 2.36771 0.00345 0.00012 18 7 5 -11.78549 -0.01400 -0.00048 18 7 6 -1.84801 -0.00200 -0.00007 18 8 1 330.06564 0.50655 0.01722 18 8 2 -26.25888 -0.04008 -0.00136 18 8 3 23.23485 0.03510 0.00119 18 8 4 1.25637 0.00178 0.00006 18 8 5 2.23061 0.00258 0.00009 18 8 6 -19.12880 -0.02014 -0.00068 18 8 7 25.93168 0.02719 0.00092 18 8 8 -1.61485 -0.00165 -0.00006 18 9 1 -89.24844 -0.12376 -0.00421 18 9 2 -619.93321 -0.85504 -0.02906 18 9 3 -159.15701 -0.21722 -0.00738 18 9 4 -1.84301 -0.00236 -0.00008 18 9 5 5.96006 0.00623 0.00021 18 9 7 -10.21157 -0.00967 -0.00033 18 9 8 2.60725 0.00241 0.00008 18 9 9 19.77060 0.01648 0.00056 18 10 1 -877.94542 -1.15991 -0.03942 18 10 2 -26.44986 -0.03476 -0.00118 18 10 3 -87.69575 -0.11403 -0.00388 18 10 4 3.96973 0.00484 0.00016 18 10 5 47.02266 0.04683 0.00159 18 10 6 -2.71527 -0.00246 -0.00008 18 10 7 -15.31822 -0.01383 -0.00047 18 10 8 15.29572 0.01345 0.00046 18 10 9 -31.41328 -0.02495 -0.00085 18 10 10 16.37299 0.01239 0.00042 18 11 1 -219.51914 -0.28629 -0.00973 18 11 2 515.00038 0.66805 0.02271 18 11 3 96.20684 0.12349 0.00420 18 11 4 -6.69099 -0.00806 -0.00027 18 11 5 16.35683 0.01608 0.00055 18 11 6 36.64608 0.03279 0.00111 18 11 7 -8.66608 -0.00772 -0.00026 18 11 8 -14.95003 -0.01298 -0.00044 18 11 9 -11.02325 -0.00864 -0.00029 18 11 10 7.21151 0.00539 0.00018 18 11 11 -13.01424 -0.00960 -0.00033 18 12 1 34.24413 0.04081 0.00139 18 12 2 -274.24942 -0.32509 -0.01105 18 12 3 -31.74185 -0.03723 -0.00127 18 12 4 -18.43495 -0.02029 -0.00069 18 12 5 -4.47189 -0.00402 -0.00014 18 12 6 -41.36100 -0.03382 -0.00115 18 12 7 6.20305 0.00505 0.00017 18 12 8 25.18898 0.01998 0.00068 18 12 9 -15.84756 -0.01136 -0.00039 18 12 10 9.62384 0.00657 0.00022 18 12 11 30.34922 0.02045 0.00070 18 12 12 -32.85058 -0.02023 -0.00069 18 13 1 -28.98959 -0.02952 -0.00100 18 13 2 -346.80444 -0.35125 -0.01194 18 13 3 -17.95420 -0.01799 -0.00061 18 13 4 -6.13608 -0.00577 -0.00020 18 13 5 -7.27741 -0.00559 -0.00019 18 13 6 -96.99247 -0.06776 -0.00230 18 13 7 -3.43237 -0.00239 -0.00008 18 13 8 39.05884 0.02647 0.00090 18 13 9 13.13248 0.00804 0.00027 18 13 10 90.76678 0.05295 0.00180 18 13 11 26.97619 0.01553 0.00053 18 13 12 -18.44587 -0.00971 -0.00033 18 13 13 3.85463 0.00173 0.00006 18 14 1 -580.19115 -0.54892 -0.01866 18 14 2 27.91992 0.02627 0.00089 18 14 3 1.37378 0.00128 0.00004 18 14 4 25.94728 0.02268 0.00077 18 14 5 -2.45442 -0.00175 -0.00006 18 14 6 -3.36594 -0.00218 -0.00007 18 14 7 -147.42034 -0.09530 -0.00324 18 14 8 26.06730 0.01641 0.00056 18 14 9 -124.30004 -0.07071 -0.00240 18 14 10 -44.69794 -0.02423 -0.00082 18 14 11 81.35034 0.04353 0.00148 18 14 12 -41.50809 -0.02029 -0.00069 18 14 14 -17.56245 -0.00682 -0.00023 18 15 1 -40.11560 -0.03454 -0.00117 18 15 2 -63.23903 -0.05415 -0.00184 18 15 3 18.88840 0.01600 0.00054 18 15 5 -5.91720 -0.00384 -0.00013 18 15 6 -18.41350 -0.01088 -0.00037 18 15 7 -10.51036 -0.00618 -0.00021 18 15 8 10.55155 0.00605 0.00021 18 15 10 22.53173 0.01111 0.00038 18 15 11 7.92381 0.00386 0.00013 18 15 13 10.36256 0.00394 0.00013 18 15 14 3.50199 0.00124 0.00004 18 16 1 -155.79803 -0.12308 -0.00418 18 16 2 24.95117 0.01961 0.00067 18 16 3 106.10925 0.08250 0.00280 18 16 4 -189.49421 -0.13827 -0.00470 18 16 5 13.70455 0.00816 0.00028 18 16 6 7.23155 0.00392 0.00013 18 16 7 -36.97373 -0.01996 -0.00068 18 16 8 18.70340 0.00983 0.00033 18 16 9 -42.37904 -0.02013 -0.00068 18 16 10 33.66756 0.01524 0.00052 18 16 11 58.36785 0.02608 0.00089 18 16 12 -7.99594 -0.00326 -0.00011 18 16 13 -9.71117 -0.00339 -0.00012 18 16 14 21.91645 0.00710 0.00024 18 16 15 3.83820 0.00113 0.00004 18 16 16 -32.46305 -0.00879 -0.00030 18 17 1 23.51393 0.01726 0.00059 18 17 2 339.53067 0.24796 0.00843 18 17 3 9.63278 0.00696 0.00024 18 17 4 -45.44651 -0.03082 -0.00105 18 17 6 129.22446 0.06510 0.00221 18 17 7 10.64222 0.00534 0.00018 18 17 8 -51.05699 -0.02495 -0.00085 18 17 10 -107.07483 -0.04504 -0.00153 18 17 11 -28.83648 -0.01197 -0.00041 18 17 12 15.83614 0.00601 0.00020 18 17 14 -17.57692 -0.00529 -0.00018 18 17 16 -5.21971 -0.00131 -0.00004 18 18 1 -608.27561 -0.18139 -0.00617 18 18 2 -1153.22685 -0.34206 -0.01163 18 18 3 9229.39095 2.70880 0.09207 18 18 4 24.44502 0.00673 0.00023 18 18 5 26.52435 0.00596 0.00020 18 18 6 409.30706 0.08375 0.00285 18 18 7 59.14721 0.01205 0.00041 18 18 8 1048.95252 0.20816 0.00708 18 18 9 42.80758 0.00768 0.00026 18 18 10 94.84603 0.01620 0.00055 18 18 11 76.06921 0.01283 0.00044 18 18 12 -35.86137 -0.00553 -0.00019 18 18 13 -39.34212 -0.00518 -0.00018 18 18 14 127.71414 0.01562 0.00053 18 18 16 169.67105 0.01733 0.00059 18 18 17 59.06495 0.00561 0.00019 18 18 18 -63.93629 -0.00247 -0.00008 Num. of 3rd derivatives larger than 0.371D-04: 1081 over 1140 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 642.04993 110.46491 1.98686 2 1 1 1 94.86139 16.23362 0.29198 2 2 1 1 241.55662 41.11642 0.73954 2 2 2 1 -108.28726 -18.33344 -0.32975 2 2 2 2 466.65191 78.58328 1.41343 3 1 1 1 -190.41269 -32.24363 -0.57995 3 2 1 1 -209.66735 -35.31419 -0.63517 3 2 2 1 143.36939 24.01846 0.43200 3 2 2 2 60.63919 10.10445 0.18174 3 3 1 1 231.89375 38.64822 0.69514 3 3 2 1 9.69764 1.60760 0.02891 3 3 2 2 405.61258 66.87945 1.20292 3 3 3 1 56.08161 9.19927 0.16546 3 3 3 2 163.61025 26.69401 0.48013 3 3 3 3 398.55865 64.34542 1.15734 4 1 1 1 0.01706 0.00271 0.00005 4 2 1 1 -0.44389 -0.07017 -0.00126 4 2 2 1 0.19887 0.03127 0.00056 4 2 2 2 -1.29381 -0.20233 -0.00364 4 3 1 1 0.29327 0.04587 0.00083 4 3 2 2 -0.38245 -0.05918 -0.00106 4 3 3 2 -1.15665 -0.17711 -0.00319 4 3 3 3 -0.68466 -0.10374 -0.00187 4 4 2 1 0.02699 0.00394 0.00007 4 4 3 2 0.04273 0.00614 0.00011 4 4 4 2 1.65563 0.22328 0.00402 4 4 4 3 0.41525 0.05541 0.00100 4 4 4 4 776.04620 97.19042 1.74810 5 1 1 1 4.45687 0.57798 0.01040 5 2 1 1 0.81093 0.10460 0.00188 5 2 2 1 2.35171 0.30172 0.00543 5 2 2 2 0.82371 0.10512 0.00189 5 3 1 1 -1.51886 -0.19386 -0.00349 5 3 2 2 2.17457 0.27459 0.00494 5 3 3 1 3.65312 0.45891 0.00825 5 3 3 2 1.19470 0.14928 0.00268 5 3 3 3 2.56756 0.31745 0.00571 5 4 1 1 -0.07184 -0.00861 -0.00015 5 4 2 2 -0.03794 -0.00450 -0.00008 5 4 3 3 -0.03851 -0.00447 -0.00008 5 4 4 1 0.01882 0.00208 0.00004 5 4 4 2 -0.02421 -0.00266 -0.00005 5 4 4 3 -0.04334 -0.00472 -0.00008 5 4 4 4 -2.35049 -0.24021 -0.00432 5 5 1 1 -2.34799 -0.22951 -0.00413 5 5 2 1 -0.07888 -0.00767 -0.00014 5 5 2 2 -1.50010 -0.14507 -0.00261 5 5 3 1 0.41165 0.03960 0.00071 5 5 3 2 0.70642 0.06760 0.00122 5 5 3 3 -1.25302 -0.11864 -0.00213 5 5 4 1 -0.03572 -0.00322 -0.00006 5 5 4 2 -0.02411 -0.00217 -0.00004 5 5 4 3 0.03853 0.00342 0.00006 5 5 4 4 -1.46549 -0.12222 -0.00220 5 5 5 1 -1.43673 -0.10585 -0.00190 5 5 5 2 0.24980 0.01831 0.00033 5 5 5 3 -0.63993 -0.04640 -0.00083 5 5 5 4 0.28775 0.01958 0.00035 5 5 5 5 188.52881 10.46965 0.18831 6 1 1 1 5.23207 0.61763 0.01111 6 2 1 1 5.84629 0.68645 0.01235 6 2 2 1 -7.96372 -0.93006 -0.01673 6 2 2 2 -1.79957 -0.20904 -0.00376 6 3 1 1 -15.29759 -1.77734 -0.03197 6 3 2 2 18.04275 2.07392 0.03730 6 3 3 1 0.99588 0.11388 0.00205 6 3 3 2 4.31100 0.49033 0.00882 6 3 3 3 4.99404 0.56206 0.01011 6 4 1 1 -0.27800 -0.03031 -0.00055 6 4 2 2 -0.27767 -0.02995 -0.00054 6 4 3 3 -0.15956 -0.01685 -0.00030 6 4 4 2 -0.04427 -0.00444 -0.00008 6 4 4 4 -2.10019 -0.19538 -0.00351 6 5 1 1 5.43563 0.48365 0.00870 6 5 2 2 0.11927 0.01050 0.00019 6 5 3 3 0.81014 0.06983 0.00126 6 5 4 4 -0.02735 -0.00208 -0.00004 6 5 5 1 -0.33302 -0.02233 -0.00040 6 5 5 2 0.39851 0.02658 0.00048 6 5 5 3 -0.21025 -0.01388 -0.00025 6 5 5 4 0.04101 0.00254 0.00005 6 5 5 5 4.25160 0.21492 0.00387 6 6 1 1 -232.76984 -18.85309 -0.33910 6 6 2 1 13.15577 1.05985 0.01906 6 6 2 2 -119.20512 -9.55194 -0.17180 6 6 3 1 18.72111 1.49238 0.02684 6 6 3 2 72.77026 5.76996 0.10378 6 6 3 3 -90.34740 -7.08853 -0.12750 6 6 4 1 -0.15660 -0.01172 -0.00021 6 6 4 2 0.27569 0.02051 0.00037 6 6 4 3 -0.12767 -0.00940 -0.00017 6 6 4 4 -0.14560 -0.01006 -0.00018 6 6 5 1 -2.44387 -0.14920 -0.00268 6 6 5 2 0.98263 0.05967 0.00107 6 6 5 3 -0.92191 -0.05539 -0.00100 6 6 5 5 -1.35660 -0.06242 -0.00112 6 6 6 1 -1.05169 -0.05844 -0.00105 6 6 6 2 -12.17641 -0.67305 -0.01211 6 6 6 3 16.21820 0.88706 0.01595 6 6 6 4 0.32921 0.01690 0.00030 6 6 6 5 0.16496 0.00691 0.00012 6 6 6 6 12.13822 0.46282 0.00832 7 1 1 1 16.29839 1.91595 0.03446 7 2 1 1 4.13343 0.48330 0.00869 7 2 2 1 11.02922 1.28270 0.02307 7 2 2 2 -10.20652 -1.18067 -0.02124 7 3 1 1 -8.96471 -1.03721 -0.01866 7 3 2 2 14.40903 1.64933 0.02967 7 3 3 1 -10.62510 -1.20992 -0.02176 7 3 3 2 1.81744 0.20585 0.00370 7 3 3 3 0.36335 0.04072 0.00073 7 4 1 1 0.15127 0.01643 0.00030 7 4 2 2 -0.01982 -0.00213 -0.00004 7 4 3 3 -0.06163 -0.00648 -0.00012 7 4 4 1 -0.04371 -0.00438 -0.00008 7 4 4 2 0.02120 0.00211 0.00004 7 4 4 3 0.05328 0.00526 0.00009 7 4 4 4 0.04301 0.00398 0.00007 7 5 1 1 10.23504 0.90689 0.01631 7 5 2 2 10.43159 0.91444 0.01645 7 5 3 3 6.27553 0.53864 0.00969 7 5 4 4 0.07360 0.00556 0.00010 7 5 5 1 -0.13080 -0.00874 -0.00016 7 5 5 2 -0.44718 -0.02971 -0.00053 7 5 5 3 0.39450 0.02593 0.00047 7 5 5 5 14.95152 0.75266 0.01354 7 6 1 1 11.45782 0.92415 0.01662 7 6 2 2 -16.19250 -1.29210 -0.02324 7 6 3 3 4.16259 0.32523 0.00585 7 6 4 4 0.06973 0.00480 0.00009 7 6 5 5 0.32759 0.01501 0.00027 7 6 6 1 -5.93675 -0.32854 -0.00591 7 6 6 2 -0.34241 -0.01885 -0.00034 7 6 6 3 6.99780 0.38115 0.00686 7 6 6 5 0.51874 0.02164 0.00039 7 6 6 6 2.01330 0.07645 0.00137 7 7 1 1 -101.19374 -8.12789 -0.14619 7 7 2 1 1.15973 0.09265 0.00167 7 7 2 2 -188.08029 -14.94542 -0.26881 7 7 3 1 -25.34085 -2.00326 -0.03603 7 7 3 2 -56.98508 -4.48072 -0.08059 7 7 3 3 -144.93974 -11.27707 -0.20283 7 7 4 1 -0.04129 -0.00306 -0.00006 7 7 4 2 0.48439 0.03574 0.00064 7 7 4 3 0.17133 0.01251 0.00023 7 7 4 4 -0.13125 -0.00899 -0.00016 7 7 5 1 -0.38054 -0.02304 -0.00041 7 7 5 3 -0.47192 -0.02812 -0.00051 7 7 5 5 -0.49040 -0.02238 -0.00040 7 7 6 1 1.06639 0.05877 0.00106 7 7 6 2 0.41592 0.02280 0.00041 7 7 6 3 -15.02861 -0.81515 -0.01466 7 7 6 4 -0.06297 -0.00321 -0.00006 7 7 6 5 -1.07257 -0.04455 -0.00080 7 7 6 6 -0.90197 -0.03410 -0.00061 7 7 7 1 -10.28980 -0.56470 -0.01016 7 7 7 2 2.85983 0.15611 0.00281 7 7 7 3 -9.63807 -0.52058 -0.00936 7 7 7 4 0.24867 0.01261 0.00023 7 7 7 6 -0.45854 -0.01727 -0.00031 7 7 7 7 -0.10290 -0.00386 -0.00007 8 1 1 1 12.53048 1.43469 0.02580 8 2 1 1 14.75010 1.67979 0.03021 8 2 2 1 -10.03670 -1.13690 -0.02045 8 2 2 2 -7.93411 -0.89392 -0.01608 8 3 1 1 -2.04039 -0.22993 -0.00414 8 3 2 2 -13.79499 -1.53796 -0.02766 8 3 3 1 -3.20866 -0.35588 -0.00640 8 3 3 2 -8.13025 -0.89691 -0.01613 8 3 3 3 10.35673 1.13055 0.02033 8 4 1 1 0.05947 0.00629 0.00011 8 4 2 2 -0.15131 -0.01583 -0.00028 8 4 3 3 -0.03055 -0.00313 -0.00006 8 4 4 1 -0.06101 -0.00596 -0.00011 8 4 4 3 0.05712 0.00549 0.00010 8 4 4 4 0.07945 0.00717 0.00013 8 5 1 1 8.58336 0.74075 0.01332 8 5 2 2 -6.47132 -0.55252 -0.00994 8 5 3 3 -1.21126 -0.10126 -0.00182 8 5 4 4 0.43683 0.03216 0.00058 8 5 5 1 -0.65572 -0.04265 -0.00077 8 5 5 2 0.39079 0.02528 0.00045 8 5 5 3 -0.08637 -0.00553 -0.00010 8 5 5 4 0.07386 0.00444 0.00008 8 5 5 5 0.59493 0.02917 0.00052 8 6 1 1 -34.57912 -2.71647 -0.04886 8 6 2 2 5.88863 0.45766 0.00823 8 6 3 3 15.05584 1.14572 0.02061 8 6 5 5 0.54394 0.02428 0.00044 8 6 6 1 0.40256 0.02170 0.00039 8 6 6 2 -2.38166 -0.12769 -0.00230 8 6 6 3 3.25057 0.17244 0.00310 8 6 6 4 0.11163 0.00556 0.00010 8 6 6 6 9.70803 0.35902 0.00646 8 7 1 1 -50.26860 -3.93252 -0.07073 8 7 2 2 39.42640 3.05142 0.05488 8 7 3 3 6.95018 0.52669 0.00947 8 7 4 4 -0.09591 -0.00640 -0.00012 8 7 5 5 0.32957 0.01465 0.00026 8 7 6 6 2.68711 0.09896 0.00178 8 7 7 1 -2.53724 -0.13562 -0.00244 8 7 7 2 -5.65693 -0.30075 -0.00541 8 7 7 3 9.26856 0.48760 0.00877 8 7 7 5 0.91684 0.03694 0.00066 8 7 7 6 -4.23189 -0.15520 -0.00279 8 7 7 7 -0.70743 -0.02584 -0.00046 8 8 1 1 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18 16 1 15.71364 0.01549 0.00028 18 18 16 2 14.79924 0.01451 0.00026 18 18 16 3 -9.03918 -0.00877 -0.00016 18 18 16 4 -9.48341 -0.00863 -0.00016 18 18 16 5 -3.27915 -0.00244 -0.00004 18 18 16 6 72.61526 0.04910 0.00088 18 18 16 7 85.68457 0.05769 0.00104 18 18 16 8 -12.54064 -0.00822 -0.00015 18 18 16 9 5.23594 0.00310 0.00006 18 18 16 10 309.88715 0.17495 0.00315 18 18 16 11 94.60419 0.05272 0.00095 18 18 16 13 35.21651 0.01532 0.00028 18 18 16 14 288.31134 0.11656 0.00210 18 18 16 15 17.78351 0.00654 0.00012 18 18 16 16 133.17540 0.04496 0.00081 18 18 17 1 34.22809 0.03135 0.00056 18 18 17 2 -4.87120 -0.00444 -0.00008 18 18 17 3 -4.81471 -0.00434 -0.00008 18 18 17 4 -3.58603 -0.00303 -0.00005 18 18 17 5 17.40469 0.01202 0.00022 18 18 17 7 226.14670 0.14152 0.00255 18 18 17 8 22.88213 0.01395 0.00025 18 18 17 9 -530.05120 -0.29192 -0.00525 18 18 17 10 -110.10055 -0.05777 -0.00104 18 18 17 11 488.54029 0.25305 0.00455 18 18 17 12 -294.26880 -0.13928 -0.00251 18 18 17 13 -463.68035 -0.18752 -0.00337 18 18 17 14 21.45688 0.00806 0.00015 18 18 17 15 -89.20551 -0.03050 -0.00055 18 18 17 16 9.73737 0.00306 0.00005 18 18 17 17 507.62978 0.14803 0.00266 18 18 18 1 64.85132 0.02412 0.00043 18 18 18 2 13.16256 0.00487 0.00009 18 18 18 3 -31.00450 -0.01135 -0.00020 18 18 18 6 -292.57973 -0.07468 -0.00134 18 18 18 7 992.63868 0.25229 0.00454 18 18 18 8 116.65581 0.02888 0.00052 18 18 18 9 -813.00611 -0.18185 -0.00327 18 18 18 10 -311.68176 -0.06642 -0.00119 18 18 18 11 496.05700 0.10435 0.00188 18 18 18 12 -69.56643 -0.01337 -0.00024 18 18 18 13 179.36223 0.02946 0.00053 18 18 18 14 299.04252 0.04564 0.00082 18 18 18 15 254.52021 0.03534 0.00064 18 18 18 16 1058.14223 0.13484 0.00243 18 18 18 17 -347.93770 -0.04121 -0.00074 18 18 18 18 88694.92899 4.26633 0.07674 Num. of 4th derivatives larger than 0.371D-04: 2642 over 5985 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 18, 1, 18,***,***, 0,447, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.285715D-07 / 2, 2, 0.105008D-05 / 3, 3, 0.140731D-05 / 4, 4, 0.198486D-05 / 5, 5, 0.289503D-05 / 6, 6, 0.388437D-05 / 7, 7, 0.728875D-05 / 8, 8, 0.104524D-04 / 9, 9, 0.110082D-04 / 10,10, 0.133593D-04 / 11,11, 0.200434D-04 / 12,12, 0.222726D-04 / 13,13, 0.226482D-04 / 14,14, 0.329862D-04 / 15,15, 0.743898D-04 / 16,16, 0.958966D-04 / 17,17, 0.100026D-03 / 18,18, 0.102196D-03 / 1, 1, 1, -.179446D-09 / 1, 1, 2, 0.122450D-08 / 2, 2, 2, 0.895649D-09 / 1, 1, 3, 0.378469D-08 / 1, 2, 3, -.573350D-09 / 1, 3, 3, -.191834D-08 / 2, 3, 3, 0.270181D-08 / 3, 3, 3, -.167164D-08 / 2, 2, 4, -.183428D-08 / 1, 3, 4, 0.494344D-09 / 2, 3, 4, -.981971D-09 / 3, 3, 4, -.505789D-08 / 2, 4, 4, -.225994D-08 / 3, 4, 4, 0.378094D-09 / 4, 4, 4, -.407440D-08 / 1, 1, 5, 0.341175D-08 / 1, 2, 5, -.231224D-08 / 1, 3, 5, 0.310208D-08 / 2, 3, 5, 0.235901D-08 / 3, 3, 5, 0.262243D-09 / 1, 4, 5, 0.540172D-09 / 2, 4, 5, 0.100062D-08 / 3, 4, 5, 0.498435D-08 / 4, 4, 5, 0.800726D-09 / 1, 5, 5, -.148852D-08 / 2, 5, 5, 0.759497D-09 / 3, 5, 5, -.101595D-08 / 4, 5, 5, -.890539D-09 / 5, 5, 5, 0.431022D-09 / 1, 1, 6, -.113113D-08 / 1, 3, 6, -.147935D-08 / 2, 3, 6, 0.274838D-08 / 3, 3, 6, 0.670881D-08 / 1, 4, 6, 0.172029D-08 / 2, 4, 6, -.849646D-08 / 3, 4, 6, 0.130703D-08 / 4, 4, 6, 0.125283D-07 / 2, 5, 6, 0.170500D-08 / 3, 5, 6, -.394198D-08 / 4, 5, 6, -.328387D-08 / 5, 5, 6, -.311011D-08 / 1, 6, 6, 0.378430D-09 / 2, 6, 6, 0.175002D-08 / 3, 6, 6, -.380729D-09 / 4, 6, 6, -.122101D-07 / 5, 6, 6, 0.882056D-09 / 6, 6, 6, 0.102582D-07 / 1, 1, 7, -.120674D-08 / 1, 2, 7, 0.262415D-08 / 2, 2, 7, -.104446D-08 / 1, 3, 7, -.142561D-08 / 2, 3, 7, 0.476293D-08 / 3, 3, 7, 0.208789D-08 / 2, 4, 7, -.118530D-08 / 3, 4, 7, 0.868974D-09 / 4, 4, 7, -.502145D-09 / 1, 5, 7, -.886301D-08 / 2, 5, 7, 0.571190D-08 / 3, 5, 7, 0.184812D-07 / 4, 5, 7, -.124180D-08 / 5, 5, 7, 0.189519D-08 / 1, 6, 7, -.423901D-08 / 2, 6, 7, -.533804D-08 / 3, 6, 7, -.614281D-09 / 4, 6, 7, -.157506D-07 / 5, 6, 7, -.302857D-08 / 1, 7, 7, -.441785D-08 / 2, 7, 7, -.350051D-08 / 3, 7, 7, 0.380219D-08 / 4, 7, 7, -.135901D-07 / 5, 7, 7, 0.144287D-08 / 6, 7, 7, 0.192385D-07 / 7, 7, 7, -.177141D-07 / 1, 1, 8, 0.280116D-08 / 1, 2, 8, -.522905D-08 / 2, 2, 8, -.422213D-08 / 1, 3, 8, 0.113880D-07 / 2, 3, 8, -.288956D-08 / 3, 3, 8, -.598790D-08 / 1, 4, 8, 0.168478D-08 / 2, 4, 8, -.339796D-08 / 3, 4, 8, 0.270526D-08 / 4, 4, 8, -.458090D-08 / 1, 5, 8, 0.190085D-07 / 2, 5, 8, 0.265410D-08 / 3, 5, 8, 0.225546D-07 / 4, 5, 8, 0.643745D-09 / 5, 5, 8, -.154720D-07 / 1, 6, 8, 0.678401D-08 / 2, 6, 8, -.890426D-09 / 3, 6, 8, -.298179D-08 / 4, 6, 8, 0.575948D-08 / 5, 6, 8, 0.555112D-08 / 6, 6, 8, -.263808D-08 / 1, 7, 8, 0.893277D-08 / 2, 7, 8, -.782334D-08 / 3, 7, 8, -.405721D-08 / 4, 7, 8, -.260347D-07 / 5, 7, 8, -.536268D-09 / 6, 7, 8, -.218294D-07 / 7, 7, 8, 0.142358D-07 / 1, 8, 8, -.209589D-08 / 2, 8, 8, -.302442D-08 / 3, 8, 8, -.263300D-08 / 4, 8, 8, -.351756D-08 / 5, 8, 8, 0.678537D-08 / 6, 8, 8, 0.281292D-07 / 7, 8, 8, -.465760D-07 / 8, 8, 8, 0.568563D-08 / 1, 1, 9, 0.353813D-08 / 1, 2, 9, -.196695D-07 / 2, 2, 9, 0.112854D-08 / 1, 3, 9, 0.665441D-08 / 2, 3, 9, -.238609D-08 / 3, 3, 9, 0.564857D-09 / 1, 4, 9, 0.485320D-08 / 2, 4, 9, 0.106975D-08 / 3, 4, 9, -.189981D-08 / 4, 4, 9, 0.794627D-09 / 1, 5, 9, -.105804D-07 / 3, 5, 9, -.460678D-08 / 4, 5, 9, -.130421D-08 / 5, 5, 9, 0.633615D-08 / 1, 6, 9, 0.231237D-07 / 3, 6, 9, -.415591D-08 / 4, 6, 9, -.322283D-08 / 5, 6, 9, -.212106D-08 / 6, 6, 9, -.173811D-08 / 1, 7, 9, 0.286954D-08 / 3, 7, 9, -.185313D-07 / 4, 7, 9, 0.663987D-08 / 5, 7, 9, 0.436420D-08 / 6, 7, 9, 0.397642D-08 / 7, 7, 9, -.122877D-07 / 1, 8, 9, 0.235305D-08 / 2, 8, 9, -.286337D-08 / 3, 8, 9, -.831639D-08 / 4, 8, 9, 0.125620D-08 / 5, 8, 9, 0.673842D-08 / 6, 8, 9, -.121388D-07 / 7, 8, 9, 0.331183D-07 / 8, 8, 9, -.742380D-08 / 1, 9, 9, 0.270600D-08 / 2, 9, 9, 0.111638D-08 / 3, 9, 9, 0.866184D-09 / 4, 9, 9, 0.447198D-09 / 5, 9, 9, -.514446D-08 / 6, 9, 9, 0.587703D-08 / 7, 9, 9, -.143340D-07 / 8, 9, 9, 0.996475D-08 / 9, 9, 9, -.633889D-08 / 1, 1,10, 0.167607D-08 / 2, 2,10, -.165888D-08 / 1, 3,10, -.879155D-08 / 3, 3,10, -.487455D-08 / 3, 4,10, -.101842D-08 / 4, 4,10, -.730319D-08 / 1, 5,10, -.308817D-07 / 2, 5,10, 0.265284D-08 / 3, 5,10, 0.316258D-08 / 4, 5,10, 0.550156D-09 / 5, 5,10, -.336485D-08 / 1, 6,10, 0.351151D-08 / 2, 6,10, 0.514776D-08 / 3, 6,10, 0.155516D-08 / 4, 6,10, 0.309448D-07 / 5, 6,10, -.286457D-08 / 6, 6,10, -.101145D-07 / 1, 7,10, -.495956D-08 / 2, 7,10, -.624223D-08 / 3, 7,10, 0.152318D-08 / 4, 7,10, -.141397D-08 / 5, 7,10, -.350420D-08 / 6, 7,10, -.381569D-07 / 7, 7,10, 0.116537D-07 / 1, 8,10, -.377512D-08 / 2, 8,10, -.306284D-08 / 3, 8,10, -.599164D-09 / 4, 8,10, -.956420D-08 / 5, 8,10, 0.623952D-08 / 6, 8,10, 0.408064D-07 / 7, 8,10, -.607066D-07 / 8, 8,10, 0.713903D-08 / 1, 9,10, -.108983D-07 / 2, 9,10, 0.217053D-08 / 3, 9,10, -.224535D-08 / 4, 9,10, 0.871263D-09 / 5, 9,10, 0.561409D-08 / 6, 9,10, -.181594D-07 / 7, 9,10, 0.204046D-07 / 8, 9,10, -.406937D-08 / 9, 9,10, 0.729150D-08 / 1,10,10, 0.359959D-08 / 2,10,10, -.747669D-09 / 3,10,10, 0.765132D-09 / 4,10,10, -.871964D-08 / 5,10,10, 0.403653D-08 / 6,10,10, 0.485854D-07 / 7,10,10, -.362296D-07 / 8,10,10, 0.134540D-07 / 9,10,10, -.503515D-08 / 10,10,10, 0.157055D-07 / 1, 1,11, 0.454542D-07 / 1, 2,11, -.108949D-07 / 2, 2,11, -.145000D-08 / 1, 3,11, 0.429420D-08 / 3, 3,11, 0.124410D-08 / 1, 4,11, 0.264006D-08 / 2, 4,11, 0.604726D-09 / 4, 4,11, 0.619412D-09 / 1, 5,11, 0.716760D-08 / 3, 5,11, -.370044D-08 / 4, 5,11, -.124000D-08 / 5, 5,11, -.200753D-08 / 1, 6,11, 0.115588D-07 / 2, 6,11, 0.122814D-08 / 3, 6,11, -.936125D-09 / 4, 6,11, -.202070D-08 / 5, 6,11, -.358574D-08 / 6, 6,11, -.603179D-08 / 1, 7,11, 0.872445D-08 / 2, 7,11, 0.374293D-08 / 3, 7,11, -.101282D-08 / 4, 7,11, 0.456044D-08 / 5, 7,11, 0.261578D-08 / 6, 7,11, 0.176648D-07 / 7, 7,11, -.194264D-07 / 1, 8,11, -.566644D-08 / 2, 8,11, -.263429D-08 / 3, 8,11, -.504378D-09 / 4, 8,11, -.267333D-08 / 5, 8,11, 0.244172D-08 / 6, 8,11, -.255144D-07 / 7, 8,11, 0.283358D-07 / 8, 8,11, -.188275D-08 / 1, 9,11, 0.587305D-08 / 2, 9,11, 0.207003D-08 / 3, 9,11, 0.105215D-08 / 4, 9,11, 0.111472D-08 / 5, 9,11, 0.116189D-07 / 6, 9,11, 0.643945D-08 / 7, 9,11, -.167541D-07 / 8, 9,11, 0.405266D-07 / 9, 9,11, 0.486379D-07 / 1,10,11, 0.105073D-08 / 2,10,11, -.223979D-08 / 3,10,11, -.111711D-08 / 4,10,11, 0.413181D-08 / 5,10,11, -.536542D-08 / 6,10,11, -.162357D-07 / 7,10,11, 0.540950D-07 / 8,10,11, -.690239D-07 / 9,10,11, 0.170864D-07 / 10,10,11, 0.610093D-08 / 1,11,11, -.360131D-09 / 2,11,11, 0.263450D-08 / 4,11,11, 0.828221D-09 / 5,11,11, -.977288D-09 / 6,11,11, 0.141334D-07 / 7,11,11, -.257751D-07 / 8,11,11, 0.217001D-07 / 9,11,11, -.159223D-07 / 10,11,11, 0.166878D-07 / 11,11,11, -.411377D-07 / 1, 1,12, 0.263149D-08 / 1, 2,12, 0.233159D-08 / 2, 2,12, 0.286057D-08 / 1, 3,12, -.871575D-08 / 2, 3,12, 0.197727D-08 / 3, 3,12, -.190061D-08 / 1, 4,12, -.270000D-08 / 3, 4,12, -.130611D-08 / 1, 5,12, -.416184D-07 / 2, 5,12, 0.220421D-07 / 3, 5,12, -.856382D-08 / 4, 5,12, -.539381D-08 / 5, 5,12, -.381097D-08 / 1, 6,12, -.104289D-08 / 2, 6,12, -.764240D-08 / 3, 6,12, -.621648D-08 / 4, 6,12, 0.780653D-08 / 5, 6,12, -.269488D-07 / 6, 6,12, 0.775545D-08 / 1, 7,12, 0.220588D-08 / 2, 7,12, -.702129D-08 / 3, 7,12, -.190634D-08 / 4, 7,12, 0.127544D-08 / 5, 7,12, -.184775D-07 / 6, 7,12, 0.414876D-08 / 7, 7,12, -.851654D-09 / 1, 8,12, -.337241D-08 / 2, 8,12, 0.138676D-07 / 3, 8,12, 0.110324D-08 / 4, 8,12, -.574036D-08 / 5, 8,12, 0.234275D-07 / 6, 8,12, -.218049D-07 / 7, 8,12, -.972091D-08 / 8, 8,12, 0.126552D-07 / 1, 9,12, -.603882D-08 / 2, 9,12, 0.201620D-07 / 3, 9,12, -.115015D-07 / 4, 9,12, -.758444D-08 / 5, 9,12, -.342990D-07 / 6, 9,12, -.327052D-07 / 7, 9,12, -.260361D-07 / 8, 9,12, 0.376733D-07 / 9, 9,12, -.397376D-07 / 1,10,12, -.422525D-08 / 2,10,12, -.816741D-08 / 3,10,12, -.583789D-08 / 4,10,12, -.893124D-09 / 5,10,12, -.307232D-07 / 6,10,12, 0.290211D-07 / 7,10,12, -.589399D-08 / 8,10,12, -.309506D-07 / 9,10,12, -.755669D-07 / 10,10,12, 0.404449D-07 / 1,11,12, 0.118751D-07 / 2,11,12, 0.609097D-08 / 3,11,12, 0.284592D-08 / 5,11,12, -.360716D-08 / 6,11,12, -.109818D-07 / 7,11,12, -.500269D-08 / 8,11,12, 0.105091D-07 / 9,11,12, 0.351662D-08 / 10,11,12, -.212874D-07 / 11,11,12, 0.107479D-08 / 2,12,12, -.133414D-08 / 3,12,12, -.115574D-08 / 4,12,12, -.363062D-09 / 6,12,12, 0.171906D-08 / 7,12,12, 0.255531D-08 / 8,12,12, 0.232232D-08 / 9,12,12, 0.102103D-07 / 10,12,12, -.791863D-08 / 11,12,12, -.297381D-07 / 12,12,12, 0.119157D-07 / 1, 1,13, 0.182866D-07 / 1, 2,13, 0.284302D-07 / 2, 2,13, 0.598020D-08 / 1, 3,13, 0.171182D-08 / 2, 3,13, -.493443D-08 / 3, 3,13, -.365239D-08 / 1, 4,13, -.475006D-08 / 2, 4,13, -.301065D-08 / 3, 4,13, 0.920878D-09 / 4, 4,13, 0.101381D-08 / 1, 5,13, -.954224D-09 / 2, 5,13, -.112122D-07 / 3, 5,13, -.553274D-08 / 4, 5,13, 0.775512D-09 / 5, 5,13, -.160301D-07 / 1, 6,13, -.295936D-07 / 2, 6,13, 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0.122403D-01 / 10,19, 2, -.255817D+00 / 10,19, 3, 0.381149D-01 / 10,19, 4, -.122072D-01 / 10,19, 5, -.559713D-02 / 10,19, 6, 0.291671D+00 / 10,19, 7, -.122854D+00 / 10,19, 8, 0.134726D+00 / 10,19, 9, -.634331D-01 / 11,19, 1, -.918486D-01 / 11,19, 2, -.212709D-01 / 11,19, 3, -.593840D-02 / 11,19, 4, 0.296414D-01 / 11,19, 5, 0.239804D-01 / 11,19, 6, 0.644809D-01 / 11,19, 7, 0.877473D-01 / 11,19, 8, -.179145D+00 / 11,19, 9, 0.899378D-01 / 11,19,10, 0.271732D+00 / 12,19, 1, 0.252212D-01 / 12,19, 2, 0.541771D-01 / 12,19, 3, 0.483691D-01 / 12,19, 4, 0.475807D-01 / 12,19, 5, 0.227891D+00 / 12,19, 6, 0.421930D-02 / 12,19, 7, -.916144D-01 / 12,19, 8, 0.230206D+00 / 12,19, 9, 0.321643D+00 / 12,19,10, -.920043D-01 / 12,19,11, 0.556614D+00 / 13,19, 1, 0.312438D+00 / 13,19, 2, 0.116067D+00 / 13,19, 3, -.254400D-01 / 13,19, 4, -.971453D-02 / 13,19, 5, -.826039D-01 / 13,19, 6, -.136633D+00 / 13,19, 7, -.898120D-01 / 13,19, 8, 0.135926D+00 / 13,19, 9, -.197973D+00 / 13,19,10, -.235081D+00 / 13,19,11, -.159272D-01 / 13,19,12, -.940526D-01 / 14,19, 1, -.289099D-01 / 14,19, 2, 0.349219D-01 / 14,19, 3, -.179119D-01 / 14,19, 4, 0.362332D+00 / 14,19, 5, 0.157665D-01 / 14,19, 6, 0.538361D+00 / 14,19, 7, 0.174511D+00 / 14,19, 8, -.325397D+00 / 14,19, 9, 0.537864D-01 / 14,19,10, -.605588D+00 / 14,19,11, 0.540061D-01 / 14,19,12, -.768450D-01 / 14,19,13, -.219059D-02 / 15,19, 1, 0.784889D-02 / 15,19, 2, -.225401D+00 / 15,19, 3, 0.506589D-01 / 15,19, 4, -.115784D+00 / 15,19, 5, 0.258064D-01 / 15,19, 6, -.119269D+00 / 15,19, 7, -.789549D+00 / 15,19, 8, -.507665D+00 / 15,19, 9, 0.104985D+00 / 15,19,10, -.932503D-01 / 15,19,11, 0.221677D-01 / 15,19,12, 0.195191D-02 / 15,19,14, -.542510D-01 / 16,19, 1, 0.593273D-01 / 16,19, 2, 0.168218D+00 / 16,19, 3, -.184472D-01 / 16,19, 4, -.380080D-01 / 16,19, 5, -.185597D-01 / 16,19, 6, -.237182D+00 / 16,19, 7, -.182026D+00 / 16,19, 8, 0.327098D+00 / 16,19, 9, -.129288D+00 / 16,19,10, -.403541D+00 / 16,19,11, 0.631403D-01 / 16,19,12, -.312495D-01 / 16,19,13, 0.267389D-01 / 16,19,14, 0.531639D-01 / 16,19,15, 0.271936D-02 / 17,19, 1, 0.197376D+00 / 17,19, 2, -.138373D+00 / 17,19, 3, 0.463564D-01 / 17,19, 4, 0.336274D-01 / 17,19, 5, 0.101840D+00 / 17,19, 6, 0.189627D+00 / 17,19, 7, 0.139463D+00 / 17,19, 8, -.209917D+00 / 17,19, 9, 0.218654D+00 / 17,19,10, 0.265869D+00 / 17,19,11, -.870668D-01 / 17,19,12, 0.313153D+00 / 17,19,13, -.208186D+00 / 17,19,14, -.598425D-01 / 17,19,15, -.151833D-02 / 17,19,16, 0.412536D-02 / 18,19, 1, 0.279162D-01 / 18,19, 2, -.778735D-01 / 18,19, 3, -.267232D-01 / 18,19, 4, 0.111894D-01 / 18,19, 5, -.160454D+00 / 18,19, 6, 0.102232D+00 / 18,19, 7, 0.572204D-01 / 18,19, 8, -.144986D+00 / 18,19, 9, -.195073D+00 / 18,19,10, 0.215502D+00 / 18,19,11, 0.638917D+00 / 18,19,12, 0.181792D+00 / 18,19,13, 0.468643D+00 / 18,19,14, -.276181D-01 / 18,19,16, -.344496D-01 / 18,19,17, 0.133404D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.85290 -0.07262 -0.88686 -0.89951 -0.45888 -0.67823 Q( 2) 0.18230 0.64095 -0.10909 -0.00390 0.91343 -1.47165 Q( 3) 2.57227 -0.47765 2.90923 -0.07124 0.11555 1.74531 Q( 4) 2.50824 0.56424 0.14027 0.02765 -0.12977 2.64509 Q( 5) 4.06694 -2.17892 1.54748 -0.06180 -0.09898 5.49916 Q( 6) -0.62040 -0.63417 -0.05159 -0.95780 0.68488 1.40878 Q( 7) 1.27954 -1.00618 -1.00948 1.01221 0.75474 1.16833 Q( 8) 0.60409 -0.54787 0.85426 0.20833 -0.17407 -0.20313 Q( 9) -0.05949 -1.72144 -1.65089 -0.18179 -0.05702 -1.92365 Q( 10) 2.48465 -0.46222 -0.30066 0.80017 -1.40911 2.75393 Q( 11) -7.14291 2.05721 0.64212 0.44136 -0.40081 -6.27053 Q( 12) 4.54419 4.45591 1.83864 0.04574 0.08838 6.30682 Q( 13) -8.43807 -1.97516 -7.89853 -0.02723 0.07335 -16.34147 Q( 14) -0.85741 -0.20078 -1.12694 0.60263 -0.90932 -1.96207 Q( 15) -2.78320 -5.91721 15.86343 0.04901 -0.00953 13.08883 Q( 16) -0.81428 1.28170 2.31885 0.18339 -0.16884 1.25089 Q( 17) 3.53266 -7.60984 -8.75758 0.05780 -0.04438 -5.27174 Q( 18) 0.29684 -0.14758 -0.25022 1.45581 0.96082 0.05582 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00001 0.00006 0.00001 Q( 2) 0.00026 -0.00003 0.00000 Q( 3) 0.00016 0.00004 0.00001 Q( 4) 0.00027 -0.00003 0.00001 Q( 5) 0.00096 0.00005 0.00012 Q( 6) -0.00128 -0.00008 0.00001 Q( 7) -0.00007 -0.00001 -0.00023 Q( 8) 0.00155 0.00017 0.00027 Q( 9) 0.00066 0.00010 0.00028 Q( 10) -0.00079 0.00029 0.00004 Q( 11) 0.00191 0.00008 0.00019 Q( 12) 0.00108 0.00005 0.00025 Q( 13) 0.00002 0.00024 0.00031 Q( 14) -0.00005 0.00038 -0.00005 Q( 15) 0.00020 0.00018 0.00004 Q( 16) 0.00022 0.00038 0.00016 Q( 17) -0.00070 0.00026 0.00029 Q( 18) 0.00063 -0.00002 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.36673 1.75574 0.40468 Q( 2) 7.66977 -0.82849 0.12515 Q( 3) 4.81495 1.17956 0.22038 Q( 4) 8.06582 -0.98938 0.29870 Q( 5) 28.84556 1.39407 3.56130 Q( 6) -38.25238 -2.38434 0.16614 Q( 7) -2.24588 -0.19306 -6.78115 Q( 8) 46.33817 5.00223 7.95705 Q( 9) 19.85384 2.91303 8.53209 Q( 10) -23.74031 8.71609 1.14273 Q( 11) 57.34680 2.30073 5.78839 Q( 12) 32.48427 1.48050 7.49308 Q( 13) 0.71052 7.29990 9.29261 Q( 14) -1.51698 11.51584 -1.58942 Q( 15) 5.87147 5.31854 1.31206 Q( 16) 6.61942 11.29739 4.82761 Q( 17) -21.07089 7.70318 8.70338 Q( 18) 18.77771 -0.49082 0.71778 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1398637726D-05 -0.4193010418D-01 TauP bbaa -0.8577194457D-06 -0.2571378209D-01 TauP bbbb -0.3743257754D-06 -0.1122200443D-01 TauP ccaa -0.5276524461D-06 -0.1581862238D-01 TauP ccbb -0.1986242085D-06 -0.5954603968D-02 TauP cccc -0.7272232053D-07 -0.2180160322D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5409786608 | [2B-A-C]/[A-C] Delta : 0.2295106696 | [B-C]/[A-C] Sigma : 7.7141509977 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.5588101199D-07 0.1675270594D-02 DELTA K : 0.6542243050D-07 0.1961315125D-02 DELTA JK : 0.2283559891D-06 0.6845940327D-02 delta J : 0.1885021593D-07 0.5651152567D-03 delta K : 0.4641829921D-07 0.1391585602D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.331587201 0.331587189 9940.73384 b 0.161519141 0.161519195 4842.22365 c 0.110859861 0.110859819 3323.49378 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5432477202D-07 0.1628615693D-02 DJK 0.2376934289D-06 0.7125869730D-02 DK 0.5764123066D-07 0.1728040622D-02 dJ 0.1885021593D-07 0.5651152567D-03 R5 -0.1120407951D-07 -0.3358898536D-03 R6 -0.7781199836D-09 -0.2332745025D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5287236598D-07 0.1585073656D-02 D JK : 0.2464078652D-06 0.7387121957D-02 D K : 0.5037920046D-07 0.1510330434D-02 d 1 : -0.1885021593D-07 -0.5651152567D-03 d 2 : -0.1504323004D-08 -0.4509846910D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.331587201 0.331587204 9940.73429 b 0.161519141 0.161519096 4842.22069 c 0.110859861 0.110859906 3323.49638 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9358144385D-07 0.2805501107D-02 DJK 0.2416968352D-06 0.7245888830D-02 DK 0.1438115259D-07 0.4311361083D-03 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5432477202D-07 0.1628615693D-02 DJK 0.2376934289D-06 0.7125869730D-02 DK 0.5764123066D-07 0.1728040622D-02 dJ 0.1885021593D-07 0.5651152567D-03 R5 -0.1120407951D-07 -0.3358898536D-03 R6 -0.7781199836D-09 -0.2332745025D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.3315872 A00= 0.3290820 A0= 0.3290821 Be= 0.1615191 B00= 0.1604686 B0= 0.1604685 Ce= 0.1108599 C00= 0.1099897 C0= 0.1099898 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 9940.734 A00= 9865.632 A0= 9865.632 Be= 4842.222 B00= 4810.727 B0= 4810.725 Ce= 3323.495 C00= 3297.409 C0= 3297.410 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.1260519078D-11 0.3778941128D-01 Phi aab -0.3124426966D-11 -0.9366796399D-01 Phi aac -0.1457619117D-11 -0.4369832180D-01 Phi abb -0.1874475178D-12 -0.5619535211D-02 Phi abc -0.2609678762D-11 -0.7823620107D-01 Phi acc -0.8269824319D-12 -0.2479230960D-01 Phi bbb 0.5016747007D-13 0.1503982916D-02 Phi bbc 0.3586328213D-13 0.1075154150D-02 Phi bcc -0.5026090387D-12 -0.1506783991D-01 Phi ccc -0.4704597709D-14 -0.1410402911D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5409786608 | [2B-A-C]/[A-C] Delta : 0.2295106696 | [B-C]/[A-C] Sigma : 7.7141509977 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.2273143618D-13 0.6814713126D-03 Phi K : 0.6744496914D-12 0.2021949308D-01 Phi JK : -0.3310185867D-11 -0.9923687574D-01 Phi KJ : 0.3873523817D-11 0.1161253226D+00 phi j : 0.1371801694D-13 0.4112558019D-03 phi k : -0.9690703395D-11 -0.2905199790D+00 phi jk : 0.1444831169D-11 0.4331494876D-01 rho : -0.7262030205D-09 mu : -0.7289115933D-13 nu : 0.1006957253D-14 lambda : 0.1785882644D-13 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.6199489840D-13 -0.1858560298D-02 H K : 0.4983697195D-11 0.1494074832D+00 H JK : -0.9550075003D-12 -0.2863040459D-01 H KJ : -0.2706175719D-11 -0.8112910705D-01 h 1 : 0.2868094366D-13 0.8598330597D-03 h 2 : 0.4236316729D-13 0.1270015805D-02 h 3 : -0.1496292671D-13 -0.4485772579D-03 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019186 0.019186 0.100045 2 0.019393 0.019393 0.102214 3 0.019806 0.019806 0.106616 4 0.022487 0.022487 0.137440 5 0.033770 0.033782 0.309952 6 0.040755 0.040820 0.451433 7 0.041097 0.041167 0.459046 8 0.043322 0.043428 0.510100 9 0.053064 0.053511 0.765323 10 0.058457 0.059275 0.928772 11 0.059991 0.060945 0.978163 12 0.071840 0.074404 1.402728 13 0.098409 0.109256 2.632121 14 0.113990 0.133331 3.531613 15 0.137667 0.175645 5.151055 16 0.163493 0.230073 7.265031 17 0.189271 0.293247 9.736567 18 1.147435 9.112645 357.843406 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.007505 0.073846 2 0.013779 0.141482 3 -0.123880 -1.174776 4 -0.009941 -0.027137 5 0.005512 -0.002845 6 -0.017052 -0.154527 7 -0.000894 -0.021152 8 -0.053708 -0.439134 9 -0.009283 -0.029203 10 0.002812 -0.052285 11 -0.019934 -0.062913 12 0.039200 0.067832 13 -0.058482 -0.016114 14 -0.034470 -0.235522 15 0.060250 0.072973 16 -0.051599 -0.503801 17 -0.037713 -0.244051 18 0.807364 4.132254 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.043398 0.051371 Y(1) (Angs) 0.033961 0.035335 Z(1) (Angs) 0.019877 0.021563 X(2) (Angs) 0.036681 0.038820 Y(2) (Angs) 0.034035 0.037749 Z(2) (Angs) 0.043561 0.047554 X(3) (Angs) 0.026161 0.029985 Y(3) (Angs) 0.016644 0.020059 Z(3) (Angs) 0.014470 0.035449 X(4) (Angs) 0.140748 0.147599 Y(4) (Angs) 0.084935 0.087625 Z(4) (Angs) 0.206397 0.247969 X(5) (Angs) 0.036847 0.041798 Y(5) (Angs) 0.029831 0.033658 Z(5) (Angs) 0.027736 0.065748 X(6) (Angs) 0.134105 0.302437 Y(6) (Angs) 0.140491 0.211481 Z(6) (Angs) 0.299612 0.811398 X(7) (Angs) 0.301506 0.800222 Y(7) (Angs) 0.215525 0.528358 Z(7) (Angs) 0.084095 0.120196 X(8) (Angs) 0.182870 0.406827 Y(8) (Angs) 0.143302 0.304794 Z(8) (Angs) 0.273022 0.736370 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.301137 1.306967 1.314236 Y(1) (Angs) -1.157485 -1.162334 -1.164429 Z(1) (Angs) 0.001101 0.003118 0.012921 X(2) (Angs) 0.517555 0.522729 0.529490 Y(2) (Angs) 0.133117 0.135969 0.134896 Z(2) (Angs) -0.008527 -0.007261 0.010664 X(3) (Angs) -1.281020 -1.286340 -1.287515 Y(3) (Angs) -0.127010 -0.127606 -0.126615 Z(3) (Angs) -0.001501 0.008146 0.049894 X(4) (Angs) -1.571748 -1.581342 -1.569597 Y(4) (Angs) 1.183183 1.178445 1.187896 Z(4) (Angs) 0.065025 0.025526 -0.250744 X(5) (Angs) 1.012072 1.015283 1.009866 Y(5) (Angs) 1.225859 1.231166 1.234067 Z(5) (Angs) 0.000264 -0.017254 -0.090853 X(6) (Angs) 2.296743 2.348733 2.398845 Y(6) (Angs) -0.972436 -0.952353 -0.900830 Z(6) (Angs) -0.399532 -0.174988 0.786143 X(7) (Angs) 1.396189 1.201737 0.422081 Y(7) (Angs) -1.499217 -1.647064 -2.241421 Z(7) (Angs) 1.035418 0.962386 0.461690 X(8) (Angs) 0.800509 0.939361 1.613350 Y(8) (Angs) -1.940593 -1.849619 -1.356015 Z(8) (Angs) -0.569080 -0.748196 -1.418838 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.509883 0.000000 3 S 2.780184 1.817302 0.000000 4 H 3.706249 2.339494 1.343709 0.000000 5 O 2.400811 1.199462 2.662429 2.584983 0.000000 6 H 1.089027 2.130878 3.697778 4.452833 2.577348 7 H 1.093448 2.127518 3.182075 4.116501 2.940260 8 H 1.090409 2.166693 2.818510 3.973370 3.224180 6 7 8 6 H 0.000000 7 H 1.774141 0.000000 8 H 1.790192 1.767502 0.000000 Interatomic angles: C1-C2-S3=113.032 C1-C2-H4=147.8788 C1-S3-H4=124.2157 C2-S3-H4= 94.2872 C1-C2-O5=124.3822 C1-O5-S3= 66.3758 S3-C2-O5=122.5754 C1-O5-H4= 95.9667 H4-C2-O5= 87.6533 S3-H4-O5= 78.3807 C2-C1-H6=109.0783 S3-C1-H6=141.7922 S3-C2-H6=138.8332 H4-C2-H6=169.8348 O5-C1-H6= 86.6326 O5-C2-H6= 97.4564 S3-O5-H6= 89.7592 H4-O5-H6=119.211 C2-C1-H7=108.5591 S3-C1-H7=101.3884 S3-C2-H7=107.2781 H4-C2-H7=134.2481 O5-C1-H7=108.7264 O5-C2-H7=121.6764 S3-O5-H7= 69.0106 H4-O5-H7= 96.1113 H6-C1-H7=108.761 C2-H7-H6= 65.4772 O5-H6-H7= 82.8065 C2-C1-H8=111.8559 S3-C1-H8= 80.7517 S3-C2-H8= 89.6133 H4-C2-H8=123.6654 H4-S3-H8=142.8601 O5-C1-H8=131.1089 O5-C2-H8=145.0834 O5-S3-H8= 72.0024 H6-C1-H8=110.4507 C2-H6-H8= 66.429 S3-H8-H6=104.4889 O5-H6-H8= 93.4034 H7-C1-H8=108.0646 C2-H7-H8= 66.8573 S3-H8-H7= 84.5722 O5-H7-H8= 82.4044 H6-H7-H8= 60.7247 Dihedral angles: H4-S3-C2-C1= 176.68 O5-C2-S3-C1=-178.87 S3-H4-O5-C1= -2.77 O5-C2-S3-H4= -2.19 H6-C1-C2-S3= 157.35 H6-C1-C2-H4= 160.93 H6-C1-S3-H4= -40.05 H6-C2-S3-H4=-166.91 H6-C1-C2-O5= -23.81 H6-C1-O5-S3= 158.33 H6-C2-O5-S3= 169.92 H6-C1-O5-H4= 159.82 H6-C2-O5-H4= 171.18 H6-O5-H4-S3= 6.82 H7-C1-C2-S3= -84.28 H7-C1-C2-H4= -80.71 H7-C1-S3-H4= 101.79 H7-C2-S3-H4= 146.17 H7-C1-C2-O5= 94.56 H7-C1-O5-S3= -93. H7-C2-O5-S3=-143.94 H7-C1-O5-H4= -91.5 H7-C2-O5-H4=-142.68 H7-O5-H4-S3= -23.51 H7-C1-H6-C2=-118.24 H6-H7-C2-S3= 140.6 H6-H7-C2-H4= 167.03 H7-C1-H6-O5=-108.64 H6-H7-C2-O5= -70.7 H7-H6-O5-S3= -53.65 H7-H6-O5-H4= -57.02 H8-C1-C2-S3= 34.87 H8-C1-C2-H4= 38.44 H8-C1-S3-H4=-151.49 H8-C2-S3-H4=-167.83 H8-C1-C2-O5=-146.29 H8-C1-O5-S3= 43.92 H8-C2-O5-S3= 154.33 H8-C1-O5-H4= 45.42 H8-C2-O5-H4= 155.59 H8-S3-H4-O5= -14.69 H8-C1-H6-C2= 123.32 H8-H6-C2-S3= -1.22 H8-H6-C2-H4= -48.55 H6-H8-S3-H4= 19.62 H8-C1-H6-O5= 132.92 H8-H6-C2-O5=-168.28 H8-H6-O5-S3= 4.97 H8-H6-O5-H4= 1.61 H8-C1-H7-C2=-121.5 H8-H7-C2-S3= 73.52 H8-H7-C2-H4= 99.96 H7-H8-S3-H4= 76.52 H8-C1-H7-O5=-147.23 H8-H7-C2-O5=-137.78 H7-H8-S3-O5= 61.83 H8-H7-O5-H4= 72.02 H8-C1-H7-H6= 119.93 H8-H7-H6-C2= 76.14 H6-H7-H8-S3=-110.24 H8-H7-H6-O5= 98.28 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.516816 0.000000 3 S 2.792119 1.828234 0.000000 4 H 3.717806 2.348392 1.339066 0.000000 5 O 2.411294 1.200902 2.672897 2.597513 0.000000 6 H 1.077539 2.132339 3.731957 4.475042 2.563343 7 H 1.079922 2.140205 3.067548 4.075136 3.046091 8 H 1.082575 2.159891 2.913954 4.015192 3.167220 6 7 8 6 H 0.000000 7 H 1.758365 0.000000 8 H 1.766348 1.742401 0.000000 Interatomic angles: C1-C2-S3=112.8395 C1-C2-H4=147.4694 C1-S3-H4=124.4782 C2-S3-H4= 94.4443 C1-C2-O5=124.6523 C1-O5-S3= 66.3894 S3-C2-O5=122.5071 C1-O5-H4= 95.7759 H4-C2-O5= 87.8659 S3-H4-O5= 78.4252 C2-C1-H6=109.3863 S3-C1-H6=145.6942 S3-C2-H6=140.7545 H4-C2-H6=174.218 O5-C1-H6= 85.5333 O5-C2-H6= 96.5217 S3-O5-H6= 90.8881 H4-O5-H6=120.2481 C2-C1-H7=109.8703 S3-C1-H7= 94.2574 S3-C2-H7=100.9533 H4-C2-H7=130.3728 O5-C1-H7=116.1844 O5-C2-H7=129.3033 H6-C1-H7=109.1777 C2-H6-H7= 65.9316 O5-H6-H7= 87.5592 C2-C1-H8=111.29 S3-C1-H8= 85.4767 S3-C2-H8= 93.5104 H4-C2-H8=125.8527 H4-S3-H8=138.4194 O5-C1-H8=125.6786 O5-C2-H8=139.1488 O5-S3-H8= 68.9141 H6-C1-H8=109.7123 C2-H6-H8= 66.5167 S3-H8-H6=103.0041 O5-H6-H8= 92.1554 H7-C1-H8=107.3626 C2-H7-H8= 66.6895 S3-H8-H7= 77.9655 H6-H7-H8= 60.6023 Dihedral angles: H4-S3-C2-C1= 178.66 O5-C2-S3-C1=-179.63 S3-H4-O5-C1= -1.15 O5-C2-S3-H4= -0.97 H6-C1-C2-S3= 170.46 H6-C1-C2-H4= 171.87 H6-C1-S3-H4= -17.73 H6-C2-S3-H4=-174.16 H6-C1-C2-O5= -9.92 H6-C1-O5-S3= 170.88 H6-C2-O5-S3= 175.67 H6-C1-O5-H4= 171.49 H6-C2-O5-H4= 176.22 H6-O5-H4-S3= 2.97 H7-C1-C2-S3= -69.71 H7-C1-C2-H4= -68.3 H7-C1-S3-H4= 116.19 H7-C2-S3-H4= 151.7 H7-C1-C2-O5= 109.91 H7-C1-O5-S3= -79.93 H7-C2-O5-S3=-144.37 H7-C1-O5-H4= -79.31 H7-C2-O5-H4=-143.82 H7-C1-H6-C2=-120.26 H7-H6-C2-S3= -47.26 H7-H6-C2-H4= -82.29 H7-C1-H6-O5=-116.2 H7-H6-C2-O5= 138.51 H7-H6-O5-S3= -39.75 H7-H6-O5-H4= -41.21 H8-C1-C2-S3= 49.07 H8-C1-C2-H4= 50.48 H8-C1-S3-H4=-136.7 H8-C2-S3-H4=-160.64 H8-C1-C2-O5=-131.32 H8-C1-O5-S3= 59.75 H8-C2-O5-S3= 147.99 H8-C1-O5-H4= 60.37 H8-C2-O5-H4= 148.54 H8-S3-H4-O5= -21.31 H8-C1-H6-C2= 122.34 H8-H6-C2-S3= 18.13 H8-H6-C2-H4= -16.9 H6-H8-S3-H4= 40.43 H8-C1-H6-O5= 126.4 H8-H6-C2-O5=-156.1 H8-H6-O5-S3= 19.34 H8-H6-O5-H4= 17.88 H8-C1-H7-C2=-121.17 H8-H7-C2-S3= 84.76 H8-H7-C2-H4= 105.48 H7-H8-S3-H4= 95.57 H8-H7-C2-O5=-125.26 H7-H8-S3-O5= 73.81 H8-C1-H7-H6= 118.88 H8-H7-H6-C2= 75.99 H6-H7-H8-S3=-112.81 H8-H7-H6-O5= 93.97 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.517918 0.000000 3 S 2.801345 1.836147 0.000000 4 H 3.730877 2.362903 1.377640 0.000000 5 O 2.419958 1.203846 2.673804 2.584827 0.000000 6 H 1.357842 2.273452 3.838063 4.602874 2.693729 7 H 1.468756 2.421124 2.750400 4.029213 3.567887 8 H 1.475163 2.332604 3.476149 4.238758 2.972585 6 7 8 6 H 0.000000 7 H 2.410405 0.000000 8 H 2.384562 2.395715 0.000000 Interatomic angles: C1-C2-S3=112.9329 C1-C2-H4=147.2346 C1-S3-H4=122.7369 C2-S3-H4= 93.5582 C1-C2-O5=125.1271 C1-O5-S3= 66.5112 S3-C2-O5=121.7839 C1-O5-H4= 96.342 H4-C2-O5= 86.4605 S3-H4-O5= 78.417 C2-C1-H6=104.3373 S3-C1-H6=131.4852 S3-C2-H6=137.8602 H4-C2-H6=166.2176 O5-C1-H6= 86.1282 O5-C2-H6= 96.697 S3-O5-H6= 91.2941 H4-O5-H6=121.3689 C2-C1-H7=108.3062 C1-H7-S3= 76.5851 S3-C2-H7= 79.1832 H4-C2-H7=114.7456 H4-S3-H7=153.3318 O5-C1-H7=131.565 O5-C2-H7=158.367 O5-S3-H7= 82.2472 H6-C1-H7=116.9718 C2-H6-H7= 62.169 S3-H7-H6= 95.8697 O5-H6-H7= 88.5155 C2-C1-H8=102.3895 S3-C1-H8=104.4328 S3-C2-H8=112.4498 H4-C2-H8=129.0365 O5-C1-H8= 96.4655 O5-C2-H8=110.273 S3-O5-H8= 75.791 H4-O5-H8= 99.1719 H6-C1-H8=114.5786 H6-C2-H8= 62.3408 O5-H6-H8= 71.3602 H7-C1-H8=108.9344 C2-H8-H7= 61.5835 S3-H7-H8= 84.6858 O5-H8-H7= 82.5535 H6-H8-H7= 60.5612 Dihedral angles: H4-S3-C2-C1=-167.9 O5-C2-S3-C1= 175.68 S3-H4-O5-C1= 10.07 O5-C2-S3-H4= 7.78 H6-C1-C2-S3=-142.66 H6-C1-C2-H4=-155.69 H6-C1-S3-H4= 66.07 H6-C2-S3-H4= 160.56 H6-C1-C2-O5= 41.83 H6-C1-O5-S3=-142.73 H6-C2-O5-S3=-162. H6-C1-O5-H4=-148.26 H6-C2-O5-H4=-166.53 H6-O5-H4-S3= -7.99 H7-C1-C2-S3= -17.38 H7-C1-C2-H4= -30.4 H4-S3-H7-C1= -5.39 H7-C2-S3-H4=-177.99 H7-C1-C2-O5= 167.11 H7-C1-O5-S3= -19.53 H7-C2-O5-S3=-164.48 H7-C1-O5-H4= -25.06 H7-C2-O5-H4=-169. H7-S3-H4-O5= -7.02 H7-C1-H6-C2=-119.59 H6-C1-H7-S3= 128.34 H7-H6-C2-S3= 24.08 H7-H6-C2-H4= 78.46 H6-H7-S3-H4= 17.93 H7-C1-H6-O5=-135.37 H7-H6-C2-O5=-178.96 H7-H6-O5-S3= 11.31 H7-H6-O5-H4= 15.33 H8-C1-C2-S3= 97.62 H8-C1-C2-H4= 84.6 H8-C1-S3-H4= -77.15 H8-C2-S3-H4=-126.41 H8-C1-C2-O5= -77.89 H8-C1-O5-S3= 102.94 H8-C2-O5-S3= 135.06 H8-C1-O5-H4= 97.42 H8-C2-O5-H4= 130.53 H8-O5-H4-S3= 39.76 H8-C1-H6-C2= 111.13 H8-C1-H6-O5= 95.34 H8-C2-H6-O5= 109.41 H8-H6-O5-S3= 69.98 H8-H6-O5-H4= 74. H8-C1-H7-C2=-110.64 H8-C1-H7-S3= -99.75 H7-H8-C2-S3= -62.15 H7-H8-C2-H4= -99.23 H8-H7-S3-H4= -40.59 H7-H8-C2-O5= 158.37 H8-H7-S3-O5= -47.29 H7-H8-O5-H4= -63.71 H8-C1-H7-H6= 131.91 H7-H8-C2-H6= 71.42 H6-H8-H7-S3= 100.02 H7-H8-H6-O5= -99.41 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.2166 Y= -1.8371 Z= 0.0799 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.1689 Y= -1.8476 Z= 0.0514 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.1048 Y= -1.8905 Z= -0.2006 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 3 7 7 109.850 136.782 1.031 5 7 17 -0.234 -1.793 12.665 7 10 15 -2.277 -6.664 2.611 3 Active Fermi resonances over 3 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 2 2 66.96492 -66.880 6 6 7 7 24.60239 -17.668 2 Active 2-2 Darling-Dennison resonances over 2 (1-1) I J Freq. Diff. Darl. Denn. 2 3 64.75909 -118.981 7 8 75.23520 12.765 10 11 26.33608 26.423 16 17 50.14811 -33.909 4 Active 1-1 Darling-Dennison resonances over 4 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.123363D-02 0.000000D+00 3 0.287573D-03 0.490180D-03 0.000000D+00 4 0.140012D-05 0.316908D-05 0.165284D-05 0.000000D+00 5 0.167634D-02 0.241365D-02 0.737796D-03 0.711519D-03 0.000000D+00 6 0.374048D+00 0.418178D-01 0.154436D-01 0.558654D-05 0.850700D-03 7 0.790033D-01 0.469917D+00 0.143641D-01 0.815696D-04 0.283976D-02 8 0.142282D+00 0.414419D+00 0.235637D-01 0.133718D-03 0.677392D-03 9 0.473881D-01 0.885249D-01 0.575158D-01 0.273547D-02 0.899721D-01 10 0.170925D+00 0.257618D-01 0.391684D+00 0.369568D-02 0.134703D+00 11 0.244197D-01 0.597897D-01 0.788725D-01 0.874285D-01 0.376137D-01 12 0.896174D-02 0.184742D-01 0.151350D-01 0.243621D+00 0.109505D-01 13 0.275446D-01 0.374987D-01 0.338006D-01 0.820403D-02 0.111958D+00 14 0.727892D-01 0.268712D-01 0.265916D+00 0.318264D-01 0.736482D+00 15 0.120156D-02 0.140907D-02 0.139840D-02 0.108488D-01 0.631394D-01 16 0.519964D-02 0.287152D-02 0.169221D-01 0.218099D+01 0.355714D-02 17 0.280334D-01 0.363971D-01 0.318747D-01 0.145818D+00 0.153080D-02 18 0.854812D+00 0.584201D+00 0.101395D+02 0.383516D-01 0.169690D+00 6 7 8 9 10 6 0.000000D+00 7 0.405647D-01 0.000000D+00 8 0.181069D+00 0.708848D-01 0.000000D+00 9 0.454455D-01 0.494089D-01 0.187638D-01 0.000000D+00 10 0.101750D+00 0.452589D-01 0.310384D-01 0.717616D-01 0.000000D+00 11 0.248238D-01 0.423014D-01 0.101917D-01 0.108191D-01 0.397717D-01 12 0.401439D-02 0.154162D-01 0.230146D-02 0.431516D-02 0.245685D-01 13 0.225931D-01 0.237320D-01 0.263637D-02 0.249145D-01 0.991129D-02 14 0.425192D-01 0.442210D-01 0.110871D-02 0.161145D+00 0.205844D-02 15 0.160801D-03 0.234316D-02 0.419363D-03 0.973044D-04 0.370383D-02 16 0.168867D-02 0.373857D-02 0.110038D-02 0.201799D-01 0.872558D-02 17 0.245525D-01 0.231578D-01 0.154752D-02 0.293254D-01 0.236049D-01 18 0.344085D+00 0.546163D+00 0.635209D+00 0.760745D+00 0.497914D+00 11 12 13 14 15 11 0.000000D+00 12 0.296831D-02 0.000000D+00 13 0.122667D-02 0.171641D-02 0.000000D+00 14 0.480415D-01 0.348863D-01 0.829746D-01 0.000000D+00 15 0.312248D-01 0.184147D-02 0.443652D-03 0.190661D-01 0.000000D+00 16 0.121916D+00 0.258857D+00 0.110516D-01 0.852558D-03 0.119285D-01 17 0.474072D-01 0.564464D-01 0.933516D-02 0.313351D-01 0.101708D+00 18 0.355146D+00 0.112904D+00 0.293399D+00 0.105942D+00 0.504710D-01 16 17 18 16 0.000000D+00 17 0.474026D-01 0.000000D+00 18 0.814286D-02 0.116313D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.745023D+02 2 -0.111331D+03 -0.543035D+02 3 -0.102277D+03 -0.183955D+03 -0.458574D+02 4 -0.679581D+00 0.332985D+00 0.575699D-02 -0.102329D+03 5 -0.101934D+01 -0.669893D+00 -0.607783D+00 -0.291437D+00 -0.232335D+02 6 0.388060D+02 0.235873D+02 0.249867D+02 0.284333D+00 0.196962D-01 7 0.149323D+02 0.291184D+02 0.141301D+02 0.316515D-02 -0.598375D+00 8 0.348162D+02 0.395791D+02 0.513843D+02 -0.252069D-01 0.518540D+00 9 0.216686D+02 0.168869D+02 0.157327D+02 -0.901897D+00 0.309930D+01 10 0.260151D+02 0.386361D+02 0.348552D+02 0.649018D-01 -0.101036D-01 11 0.217610D+02 0.139881D+02 0.144724D+02 0.212063D+02 -0.506499D+01 12 0.101106D+02 0.405196D+01 0.431708D+01 0.717586D+02 -0.345510D-02 13 0.193725D+02 0.116241D+02 0.975628D+01 0.271205D+01 0.101567D+02 14 0.176557D+02 0.302417D+02 0.321375D+02 0.509434D+01 0.156208D+02 15 0.936601D+00 0.667414D+00 0.473723D+00 0.363247D+01 0.416883D+01 16 0.369890D+01 0.136003D+01 0.255410D+01 0.281801D+03 0.341306D+01 17 0.204321D+02 0.111131D+02 0.973688D+01 0.301793D+02 0.626915D+00 18 0.987683D+03 0.108006D+04 0.108461D+04 0.708626D+01 0.617381D+01 6 7 8 9 10 6 -0.923018D+01 7 -0.360685D+01 -0.154107D+01 8 -0.465044D+01 -0.373746D+01 -0.119209D+02 9 -0.666787D+01 -0.634901D+01 -0.110678D+02 -0.472145D+01 10 -0.102812D+02 -0.105905D+02 -0.237837D+02 -0.396843D+01 -0.664474D+01 11 -0.824852D+01 -0.501493D+01 -0.116657D+02 -0.814051D+01 -0.395560D+01 12 -0.216370D+01 -0.673414D+00 -0.638668D+01 -0.371538D+01 -0.496219D+00 13 -0.368850D+01 -0.243538D+01 -0.837051D+01 -0.135323D+02 -0.312444D+01 14 -0.735525D+01 -0.613701D+01 -0.182303D+02 -0.675347D+00 -0.169444D+02 15 -0.105221D+00 0.269378D-01 -0.449046D+00 -0.185671D+00 -0.589316D+00 16 -0.180846D+01 -0.100695D+00 -0.172674D+01 0.240765D+01 -0.127744D+00 17 -0.235338D+01 -0.601549D+00 -0.685644D+01 -0.823911D+01 -0.388654D+01 18 -0.377766D+03 -0.453015D+03 -0.185226D+03 -0.168038D+03 -0.339909D+03 11 12 13 14 15 11 -0.411535D+01 12 -0.190985D+02 -0.159786D+02 13 -0.691050D+01 -0.709045D+01 -0.372599D+01 14 -0.596086D+01 -0.944676D+01 -0.351853D+01 -0.640085D+01 15 -0.274691D+01 -0.466811D+01 -0.919499D+01 -0.953859D+00 -0.160180D+01 16 -0.143101D+02 -0.545717D+02 -0.532261D+01 -0.140251D+02 -0.515597D+01 17 -0.853097D+01 -0.158207D+02 -0.663710D+01 -0.227292D+01 -0.111889D+01 18 -0.155717D+03 -0.591041D+02 -0.112318D+03 -0.262216D+03 -0.490600D+01 16 17 18 16 -0.153672D+03 17 -0.398508D+02 -0.331748D+01 18 -0.393025D+02 -0.119713D+03 -0.556489D+04 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.401281D+02 2 0.603892D+02 0.291657D+02 3 0.579734D+02 0.101403D+03 0.249099D+02 4 0.000000D+00 0.000000D+00 0.000000D+00 0.485029D+02 5 -0.586997D+00 -0.375025D+00 -0.313256D+00 -0.366372D+00 0.117831D+02 6 -0.581925D+02 -0.298013D+02 -0.225869D+02 -0.363991D-01 -0.339149D+00 7 -0.252984D+02 -0.470201D+02 -0.362349D+02 -0.328120D-01 -0.122600D+00 8 -0.428173D+02 -0.485002D+02 -0.435731D+02 -0.621910D-01 -0.310880D+00 9 -0.293824D+02 -0.177792D+02 -0.173973D+02 -0.846228D+00 -0.373536D+01 10 -0.317777D+02 -0.444145D+02 -0.414676D+02 -0.119391D+01 -0.307415D+01 11 -0.221124D+02 -0.171434D+02 -0.165829D+02 -0.281332D+02 0.000000D+00 12 -0.775399D+01 -0.504072D+01 -0.425004D+01 -0.830438D+02 -0.539276D+00 13 -0.199605D+02 -0.112193D+02 -0.978630D+01 -0.303704D+01 -0.631969D+01 14 -0.172628D+02 -0.313675D+02 -0.328040D+02 -0.442140D+01 -0.181869D+02 15 -0.817200D+00 -0.442464D+00 -0.372508D+00 -0.370751D+01 -0.513391D+01 16 -0.178781D+01 -0.276302D+01 -0.283877D+01 -0.284589D+03 -0.892648D+00 17 -0.206152D+02 -0.110343D+02 -0.967178D+01 -0.314875D+02 -0.915175D+00 18 -0.994070D+03 -0.107428D+04 -0.109115D+04 -0.510079D+01 -0.554668D+01 6 7 8 9 10 6 0.758639D+00 7 -0.225492D+00 -0.643094D-02 8 0.180394D+01 0.166312D+01 0.328290D+01 9 0.386619D+01 0.262021D+01 0.773802D+01 0.944132D+00 10 0.534001D+01 0.489523D+01 0.194773D+02 0.214139D+01 0.459424D+01 11 0.326331D+01 0.219101D+01 0.898766D+01 0.636374D+01 0.333277D+01 12 0.152987D+01 0.368689D+00 0.334025D+01 0.344388D+01 0.135419D+01 13 0.393287D+01 0.124039D+01 0.727707D+01 0.848110D+01 0.362964D+01 14 0.273313D+01 0.379226D+01 0.176656D+02 0.155594D+01 0.192371D+02 15 0.252482D+00 0.000000D+00 0.334677D+00 0.209394D+01 0.205434D+00 16 0.372692D+00 -0.148821D+00 0.104453D+01 -0.299420D+00 0.194206D+01 17 0.412915D+01 0.143611D+01 0.683270D+01 0.424344D+01 0.324142D+01 18 0.372267D+03 0.459540D+03 0.180606D+03 0.170655D+03 0.341043D+03 11 12 13 14 15 11 0.191320D+01 12 0.144732D+02 0.111685D+02 13 0.547973D+01 0.433293D+01 0.302299D+01 14 0.318396D+01 0.107345D+01 0.315951D+01 0.716363D+01 15 0.109070D+01 0.361859D+01 0.449496D+01 0.648753D+00 0.930217D+00 16 0.127166D+02 0.492181D+02 0.299243D+01 0.110672D+02 0.387182D+01 17 0.767280D+01 0.145630D+02 0.546836D+01 0.421370D+01 0.124975D+01 18 0.156148D+03 0.504127D+02 0.110898D+03 0.262473D+03 0.527998D+01 16 17 18 16 0.155057D+03 17 0.401093D+02 0.371473D+01 18 0.332938D+02 0.126907D+03 0.554343D+04 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.343742D+02 2 -0.509406D+02 -0.251377D+02 3 -0.443031D+02 -0.825511D+02 -0.209475D+02 4 -0.679580D+00 0.332989D+00 0.575865D-02 -0.538262D+02 5 -0.160466D+01 -0.104250D+01 -0.920301D+00 -0.657098D+00 -0.114504D+02 6 -0.190124D+02 -0.617213D+01 0.241527D+01 0.247940D+00 -0.318603D+00 7 -0.102871D+02 -0.174318D+02 -0.220905D+02 -0.295653D-01 -0.718135D+00 8 -0.785880D+01 -0.850663D+01 0.783478D+01 -0.872642D-01 0.208337D+00 9 -0.766638D+01 -0.803748D+00 -0.160715D+01 -0.174539D+01 -0.546088D+00 10 -0.559162D+01 -0.575262D+01 -0.622071D+01 -0.112531D+01 -0.294955D+01 11 -0.326939D+00 -0.309554D+01 -0.203162D+01 -0.683954D+01 -0.502737D+01 12 0.236560D+01 -0.970289D+00 0.821718D-01 -0.110416D+02 -0.531781D+00 13 -0.560442D+00 0.442325D+00 0.378349D-02 -0.316793D+00 0.394898D+01 14 0.465695D+00 -0.109898D+01 -0.400531D+00 0.704763D+00 -0.182960D+01 15 0.120602D+00 0.226359D+00 0.102613D+00 -0.641899D-01 -0.901944D+00 16 0.191629D+01 -0.140011D+01 -0.267752D+00 -0.606728D+00 0.252397D+01 17 -0.155071D+00 0.115172D+00 0.969715D-01 -0.116242D+01 -0.286729D+00 18 -0.553300D+01 0.636563D+01 0.360053D+01 0.202381D+01 0.796815D+00 6 7 8 9 10 6 -0.847155D+01 7 -0.379178D+01 -0.154751D+01 8 -0.266543D+01 -0.200345D+01 -0.863805D+01 9 -0.275623D+01 -0.367939D+01 -0.331097D+01 -0.377732D+01 10 -0.483943D+01 -0.565000D+01 -0.427539D+01 -0.175528D+01 -0.205050D+01 11 -0.496039D+01 -0.278161D+01 -0.266782D+01 -0.176596D+01 -0.583063D+00 12 -0.629816D+00 -0.289310D+00 -0.304413D+01 -0.267176D+00 0.882537D+00 13 0.266965D+00 -0.117126D+01 -0.109080D+01 -0.502624D+01 0.515105D+00 14 -0.457960D+01 -0.230053D+01 -0.563593D+00 0.104174D+01 0.229482D+01 15 0.147422D+00 0.292810D-01 -0.113950D+00 0.190837D+01 -0.380178D+00 16 -0.143408D+01 -0.245777D+00 -0.681110D+00 0.212841D+01 0.182304D+01 17 0.180032D+01 0.857717D+00 -0.221944D-01 -0.396635D+01 -0.621507D+00 18 -0.515527D+01 0.707092D+01 -0.398420D+01 0.337759D+01 0.163252D+01 11 12 13 14 15 11 -0.220215D+01 12 -0.462234D+01 -0.481014D+01 13 -0.142954D+01 -0.275580D+01 -0.703003D+00 14 -0.272886D+01 -0.833843D+01 -0.276051D+00 0.762778D+00 15 -0.162499D+01 -0.104768D+01 -0.469959D+01 -0.286040D+00 -0.671583D+00 16 -0.147155D+01 -0.509481D+01 -0.231913D+01 -0.295705D+01 -0.127223D+01 17 -0.810764D+00 -0.120130D+01 -0.115941D+01 0.197211D+01 0.232561D+00 18 0.785853D+00 -0.857848D+01 -0.112675D+01 0.362698D+00 0.424453D+00 16 17 18 16 0.138560D+01 17 0.305935D+00 0.397253D+00 18 -0.600051D+01 0.731078D+01 -0.214537D+02 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 17(1) | | 16(1) | 0.32051D+03 | -0.16954D+02 | 0.36345D+03 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.97808D+03 | 0.13211D+02 | 0.10094D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 7(1) | 0.13559D+04 | 0.63824D+01 | 0.14295D+04 -- -- -- -- -- -- 1-2 | 7(1) | | 10(1) 15(1) | 0.14295D+04 | -0.23561D+01 | 0.14414D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 6(2) | 0.28558D+04 | -0.88342D+01 | 0.28520D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(1) 17(1) | 0.17548D+04 | -0.63398D+00 | 0.17508D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 7(2) | 0.29245D+04 | 0.34195D+02 | 0.28558D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29245D+04 | -0.59491D+02 | 0.29678D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 1(2) | 0.58854D+04 | -0.33440D+02 | 0.59196D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |2(1)> has overlap of 63.3% with state 17 State |7(2)> has overlap of 63.9% with state 96 State |2(2)> has overlap of 72.8% with state 171 State |1(2)> has overlap of 72.8% with state 189 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |3(1)> has overlap of 41.0% with state 16 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2967.833 3012.039 3(1) 2924.470 2899.914 8(1) 1355.893 1355.343 10(1) 1009.413 1014.240 11(1) 978.081 973.254 16(1) 363.453 369.340 17(1) 320.508 314.621 1(2) 5919.568 5940.033 2(2) 5885.390 5864.925 6(2) 2851.976 2854.654 7(2) 2855.843 2833.516 15(1) 10(1) 1441.375 1441.841 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.15099 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -1.56532 ; Kcal/mol = -0.004 ; KJ/mol = -0.019 Anharmonic : cm-1 = -1.24155 ; Kcal/mol = -0.004 ; KJ/mol = -0.015 Total X0 : cm-1 = -2.95786 ; Kcal/mol = -0.008 ; KJ/mol = -0.035 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 12197.13600 ; Kcal/mol = 34.873 ; KJ/mol = 145.910 Anharmonic Pot.: cm-1 = -162.45157 ; Kcal/mol = -0.464 ; KJ/mol = -1.943 Watson+Coriolis: cm-1 = 4.51331 ; Kcal/mol = 0.013 ; KJ/mol = 0.054 Total Anharm : cm-1 = 12039.19773 ; Kcal/mol = 34.422 ; KJ/mol = 144.021 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.331587 0.161519 0.110860 Ground State 12197.136 12039.198 0.329082 0.160469 0.109990 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3137.732 2994.158 0.329094 0.160410 0.109976 H 2(1) active 3104.250 3012.039 0.328826 0.160496 0.109986 L 3(1) active 3039.491 2899.914 0.328921 0.160429 0.109982 4(1) active 2677.048 2558.875 0.328813 0.160502 0.109980 5(1) active 1782.647 1754.917 0.328120 0.160422 0.109871 6(1) active 1477.122 1434.460 0.330358 0.160548 0.109984 7(1) active 1464.820 1429.553 0.329157 0.160475 0.110216 8(1) active 1389.585 1355.343 0.327536 0.160302 0.109724 9(1) active 1134.463 1113.688 0.328420 0.160371 0.109705 10(1) active 1029.812 1014.240 0.329874 0.160178 0.109952 11(1) active 1003.476 973.254 0.327169 0.160392 0.109797 12(1) active 837.965 805.803 0.327998 0.160419 0.109740 13(1) active 611.730 601.947 0.329058 0.160225 0.109680 14(1) active 528.112 520.379 0.329133 0.160084 0.110043 15(1) active 437.285 432.342 0.328886 0.160291 0.109946 16(1) active 368.209 369.340 0.328861 0.160092 0.109829 17(1) active 318.060 314.621 0.329785 0.160212 0.109699 18(1) active 52.465 11.244 0.328456 0.160485 0.109966 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(2) 6275.465 5940.033 0.329107 0.160351 0.109963 H 2(2) 6208.500 5864.925 0.328570 0.160524 0.109981 3(2) 6078.982 5807.046 0.328761 0.160390 0.109975 4(2) 5354.095 5010.098 0.328544 0.160535 0.109970 5(2) 3565.294 3486.735 0.327158 0.160376 0.109752 6(2) 2954.243 2854.654 0.331634 0.160628 0.109979 H 7(2) 2929.641 2833.516 0.329232 0.160482 0.110442 8(2) 2779.170 2694.509 0.325991 0.160135 0.109459 9(2) 2268.926 2219.822 0.327758 0.160274 0.109420 10(2) 2059.624 2014.725 0.330666 0.159887 0.109913 11(2) 2006.952 1951.757 0.325256 0.160315 0.109604 12(2) 1675.930 1601.986 0.326915 0.160370 0.109490 13(2) 1223.460 1202.487 0.329035 0.159982 0.109370 14(2) 1056.224 1042.283 0.329183 0.159700 0.110096 15(2) 874.570 863.341 0.328690 0.160114 0.109902 16(2) 736.417 729.678 0.328640 0.159715 0.109668 17(2) 636.121 641.810 0.330488 0.159955 0.109409 18(2) 104.929 -20.420 0.327829 0.160501 0.109942 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6241.983 5911.051 0.328838 0.160438 0.109972 3(1) 1(1) 6177.223 5874.326 0.328934 0.160371 0.109969 3(1) 2(1) 6143.741 5809.752 0.328666 0.160457 0.109978 4(1) 1(1) 5814.780 5552.354 0.328825 0.160443 0.109966 4(1) 2(1) 5781.298 5527.041 0.328557 0.160529 0.109976 4(1) 3(1) 5716.538 5483.351 0.328652 0.160462 0.109972 5(1) 1(1) 4920.380 4747.372 0.328132 0.160364 0.109857 5(1) 2(1) 4886.897 4721.608 0.327864 0.160450 0.109867 5(1) 3(1) 4822.138 4678.368 0.327959 0.160383 0.109864 5(1) 4(1) 4459.695 4313.036 0.327851 0.160455 0.109861 6(1) 1(1) 4614.854 4409.606 0.330370 0.160490 0.109971 6(1) 2(1) 4581.372 4396.120 0.330102 0.160576 0.109980 6(1) 3(1) 4516.612 4361.345 0.330197 0.160509 0.109977 6(1) 4(1) 4154.169 3993.583 0.330089 0.160581 0.109974 6(1) 5(1) 3259.769 3188.959 0.329396 0.160502 0.109865 7(1) 1(1) 4602.553 4413.340 0.329169 0.160416 0.110202 7(1) 2(1) 4569.070 4379.870 0.328901 0.160503 0.110212 7(1) 3(1) 4504.311 4331.849 0.328996 0.160436 0.110209 7(1) 4(1) 4141.868 3988.315 0.328888 0.160508 0.110206 7(1) 5(1) 3247.467 3183.569 0.328195 0.160429 0.110097 7(1) 6(1) 2941.942 2860.137 0.330433 0.160555 0.110210 8(1) 1(1) 4527.318 4342.192 0.327549 0.160243 0.109711 8(1) 2(1) 4493.835 4315.219 0.327281 0.160329 0.109720 8(1) 3(1) 4429.076 4288.198 0.327376 0.160262 0.109717 8(1) 4(1) 4066.633 3914.680 0.327267 0.160335 0.109714 8(1) 5(1) 3172.232 3110.919 0.326574 0.160255 0.109605 8(1) 6(1) 2866.707 2787.687 0.328812 0.160381 0.109719 8(1) 7(1) 2854.405 2783.358 0.327611 0.160308 0.109950 9(1) 1(1) 4272.196 4100.180 0.328432 0.160313 0.109692 9(1) 2(1) 4238.713 4080.717 0.328164 0.160399 0.109701 9(1) 3(1) 4173.954 4036.552 0.328259 0.160332 0.109698 9(1) 4(1) 3811.511 3670.818 0.328151 0.160404 0.109695 9(1) 5(1) 2917.110 2867.960 0.327458 0.160325 0.109586 9(1) 6(1) 2611.585 2545.392 0.329696 0.160451 0.109700 9(1) 7(1) 2599.283 2539.478 0.328495 0.160378 0.109931 9(1) 8(1) 2524.048 2466.270 0.326874 0.160205 0.109440 10(1) 1(1) 4167.545 3997.980 0.329886 0.160119 0.109938 10(1) 2(1) 4134.062 3971.493 0.329618 0.160206 0.109947 10(1) 3(1) 4069.303 3927.663 0.329713 0.160139 0.109944 10(1) 4(1) 3706.860 3567.163 0.329605 0.160211 0.109942 10(1) 5(1) 2812.459 2761.281 0.328912 0.160131 0.109833 10(1) 6(1) 2506.934 2439.033 0.331150 0.160257 0.109946 10(1) 7(1) 2494.632 2433.232 0.329949 0.160184 0.110178 10(1) 8(1) 2419.397 2361.030 0.328328 0.160011 0.109686 10(1) 9(1) 2164.275 2121.346 0.329212 0.160081 0.109667 11(1) 1(1) 4141.209 3971.912 0.327181 0.160333 0.109783 11(1) 2(1) 4107.726 3942.818 0.326913 0.160420 0.109792 11(1) 3(1) 4042.967 3900.520 0.327009 0.160353 0.109789 11(1) 4(1) 3680.524 3530.116 0.326900 0.160425 0.109787 11(1) 5(1) 2786.123 2727.872 0.326207 0.160345 0.109678 11(1) 6(1) 2480.598 2407.580 0.328445 0.160471 0.109791 11(1) 7(1) 2468.296 2404.768 0.327244 0.160398 0.110023 11(1) 8(1) 2393.061 2331.306 0.325623 0.160225 0.109531 11(1) 9(1) 2137.939 2090.003 0.326507 0.160295 0.109512 11(1) 10(1) 2033.288 1986.911 0.327961 0.160101 0.109758 12(1) 1(1) 3975.697 3802.327 0.328011 0.160361 0.109726 12(1) 2(1) 3942.215 3772.666 0.327743 0.160447 0.109736 12(1) 3(1) 3877.456 3730.356 0.327838 0.160380 0.109732 12(1) 4(1) 3515.012 3353.637 0.327729 0.160452 0.109730 12(1) 5(1) 2620.612 2560.090 0.327036 0.160373 0.109621 12(1) 6(1) 2315.086 2239.633 0.329274 0.160499 0.109734 12(1) 7(1) 2302.785 2234.983 0.328073 0.160426 0.109966 12(1) 8(1) 2227.550 2158.652 0.326453 0.160252 0.109474 12(1) 9(1) 1972.428 1919.224 0.327336 0.160322 0.109455 12(1) 10(1) 1867.777 1816.099 0.328790 0.160129 0.109702 12(1) 11(1) 1841.441 1779.262 0.326086 0.160342 0.109547 13(1) 1(1) 3749.462 3595.545 0.329071 0.160167 0.109666 13(1) 2(1) 3715.980 3570.222 0.328803 0.160253 0.109676 13(1) 3(1) 3651.221 3526.421 0.328898 0.160186 0.109672 13(1) 4(1) 3288.778 3160.505 0.328789 0.160258 0.109670 13(1) 5(1) 2394.377 2360.714 0.328096 0.160179 0.109561 13(1) 6(1) 2088.851 2036.673 0.330334 0.160305 0.109674 13(1) 7(1) 2076.550 2030.244 0.329133 0.160232 0.109906 13(1) 8(1) 2001.315 1956.749 0.327513 0.160058 0.109414 13(1) 9(1) 1746.193 1710.609 0.328396 0.160128 0.109395 13(1) 10(1) 1641.542 1611.875 0.329850 0.159934 0.109642 13(1) 11(1) 1615.206 1578.598 0.327145 0.160148 0.109487 13(1) 12(1) 1449.695 1404.994 0.327975 0.160176 0.109430 14(1) 1(1) 3665.845 3515.003 0.329145 0.160026 0.110029 14(1) 2(1) 3632.362 3487.113 0.328877 0.160112 0.110039 14(1) 3(1) 3567.603 3444.449 0.328972 0.160045 0.110035 14(1) 4(1) 3205.160 3079.959 0.328864 0.160117 0.110033 14(1) 5(1) 2310.759 2273.367 0.328170 0.160038 0.109924 14(1) 6(1) 2005.234 1950.259 0.330409 0.160164 0.110037 14(1) 7(1) 1992.932 1947.547 0.329208 0.160091 0.110269 14(1) 8(1) 1917.697 1875.708 0.327587 0.159918 0.109777 14(1) 9(1) 1662.575 1635.109 0.328470 0.159987 0.109758 14(1) 10(1) 1557.924 1532.087 0.329925 0.159794 0.110005 14(1) 11(1) 1531.588 1495.731 0.327220 0.160008 0.109850 14(1) 12(1) 1366.077 1317.844 0.328049 0.160035 0.109793 14(1) 13(1) 1139.842 1122.049 0.329109 0.159841 0.109733 15(1) 1(1) 3575.017 3426.621 0.328898 0.160233 0.109932 15(1) 2(1) 3541.535 3400.401 0.328630 0.160319 0.109942 15(1) 3(1) 3476.776 3356.915 0.328726 0.160252 0.109939 15(1) 4(1) 3114.333 2991.153 0.328617 0.160324 0.109936 15(1) 5(1) 2219.932 2186.258 0.327924 0.160245 0.109827 15(1) 6(1) 1914.406 1866.949 0.330162 0.160371 0.109940 15(1) 7(1) 1902.105 1861.841 0.328961 0.160298 0.110172 15(1) 8(1) 1826.870 1788.121 0.327341 0.160124 0.109680 15(1) 9(1) 1571.748 1547.939 0.328224 0.160194 0.109661 15(1) 10(1) 1467.097 1441.841 0.329678 0.160000 0.109908 15(1) 11(1) 1440.761 1408.798 0.326973 0.160214 0.109753 15(1) 12(1) 1275.250 1237.098 0.327803 0.160242 0.109696 15(1) 13(1) 1049.015 1029.589 0.328862 0.160048 0.109636 15(1) 14(1) 965.397 952.435 0.328937 0.159907 0.109999 16(1) 1(1) 3505.941 3359.528 0.328873 0.160033 0.109815 16(1) 2(1) 3472.459 3329.886 0.328605 0.160119 0.109824 16(1) 3(1) 3407.700 3287.656 0.328701 0.160052 0.109821 16(1) 4(1) 3045.256 2921.722 0.328592 0.160125 0.109819 16(1) 5(1) 2150.856 2120.795 0.327899 0.160045 0.109710 16(1) 6(1) 1845.330 1796.479 0.330137 0.160171 0.109823 16(1) 7(1) 1833.029 1792.677 0.328936 0.160098 0.110055 16(1) 8(1) 1757.794 1718.665 0.327316 0.159925 0.109563 16(1) 9(1) 1502.672 1479.270 0.328199 0.159995 0.109544 16(1) 10(1) 1398.021 1374.689 0.329653 0.159801 0.109791 16(1) 11(1) 1371.685 1340.062 0.326948 0.160015 0.109636 16(1) 12(1) 1206.174 1164.162 0.327778 0.160042 0.109579 16(1) 13(1) 979.939 963.081 0.328838 0.159848 0.109519 16(1) 14(1) 896.321 880.875 0.328912 0.159708 0.109882 16(1) 15(1) 805.494 794.523 0.328665 0.159914 0.109785 17(1) 1(1) 3455.793 3314.511 0.329797 0.160153 0.109686 17(1) 2(1) 3422.311 3288.456 0.329529 0.160239 0.109695 17(1) 3(1) 3357.551 3245.075 0.329624 0.160172 0.109692 17(1) 4(1) 2995.108 2878.221 0.329516 0.160245 0.109689 17(1) 5(1) 2100.708 2075.039 0.328823 0.160165 0.109581 17(1) 6(1) 1795.182 1756.768 0.331061 0.160291 0.109694 17(1) 7(1) 1782.881 1750.736 0.329860 0.160218 0.109926 17(1) 8(1) 1707.646 1676.378 0.328239 0.160045 0.109434 17(1) 9(1) 1452.524 1430.230 0.329123 0.160115 0.109415 17(1) 10(1) 1347.873 1329.299 0.330577 0.159921 0.109661 17(1) 11(1) 1321.537 1297.778 0.327872 0.160135 0.109506 17(1) 12(1) 1156.025 1125.110 0.328701 0.160162 0.109449 17(1) 13(1) 929.790 921.295 0.329761 0.159968 0.109389 17(1) 14(1) 846.173 842.859 0.329835 0.159828 0.109752 17(1) 15(1) 755.345 753.083 0.329589 0.160034 0.109656 17(1) 16(1) 686.269 684.267 0.329564 0.159835 0.109538 18(1) 1(1) 3190.197 2999.869 0.328468 0.160426 0.109952 18(1) 2(1) 3156.715 2985.442 0.328200 0.160513 0.109962 18(1) 3(1) 3091.956 2939.315 0.328295 0.160446 0.109958 18(1) 4(1) 2729.512 2572.143 0.328187 0.160518 0.109956 18(1) 5(1) 1835.112 1766.859 0.327493 0.160438 0.109847 18(1) 6(1) 1529.586 1440.548 0.329732 0.160565 0.109960 18(1) 7(1) 1517.285 1447.784 0.328531 0.160491 0.110192 18(1) 8(1) 1442.050 1363.152 0.326910 0.160318 0.109700 18(1) 9(1) 1186.928 1128.310 0.327793 0.160388 0.109681 18(1) 10(1) 1082.277 1022.289 0.329248 0.160194 0.109928 18(1) 11(1) 1055.941 990.110 0.326543 0.160408 0.109773 18(1) 12(1) 890.430 808.469 0.327372 0.160436 0.109716 18(1) 13(1) 664.195 612.064 0.328432 0.160241 0.109656 18(1) 14(1) 580.577 531.985 0.328506 0.160101 0.110019 18(1) 15(1) 489.750 444.011 0.328260 0.160308 0.109922 18(1) 16(1) 420.673 368.697 0.328235 0.160108 0.109805 18(1) 17(1) 370.525 339.063 0.329159 0.160228 0.109675 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.14591D+03 kJ/mol ZPE(anh)= 0.14402D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.25469D-24 0.23547D-23 QZvib 0.92974D+01 0.40113D+02 Energy 0.15960D+03 0.15804D+03 kJ/mol Enthalpy 0.16208D+03 0.16052D+03 kJ/mol Entropy 0.30733D+03 0.32061D+03 J/(mol K) Sp.Heat(V) 0.69301D+02 0.70230D+02 J/(mol K) Sp.Heat(P) 0.77616D+02 0.78545D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.25469D-24 0.23547D-23 QZvib 0.92974D+01 0.40113D+02 Energy 0.15960D+03 0.15804D+03 kJ/mol Enthalpy 0.16208D+03 0.16052D+03 kJ/mol Entropy 0.30733D+03 0.32061D+03 J/(mol K) Sp.Heat(V) 0.69301D+02 0.70230D+02 J/(mol K) Sp.Heat(P) 0.77616D+02 0.78545D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.30294D-13 0.22062D-12 QZvib 0.52989D+02 0.24497D+03 Energy 0.17637D+03 0.17504D+03 kJ/mol Enthalpy 0.18053D+03 0.17920D+03 kJ/mol Entropy 0.35400D+03 0.36786D+03 J/(mol K) Sp.Heat(V) 0.95427D+02 0.96720D+02 J/(mol K) Sp.Heat(P) 0.10374D+03 0.10503D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.77139D-04 0.49511D-03 QZvib 0.32262D+04 0.16498D+05 Energy 0.23455D+03 0.23396D+03 kJ/mol Enthalpy 0.24287D+03 0.24228D+03 kJ/mol Entropy 0.43894D+03 0.45381D+03 J/(mol K) Sp.Heat(V) 0.13254D+03 0.13407D+03 J/(mol K) Sp.Heat(P) 0.14085D+03 0.14238D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.92661D+00 0.58826D+01 QZvib 0.11165D+06 0.60915D+06 Energy 0.30578D+03 0.30589D+03 kJ/mol Enthalpy 0.31825D+03 0.31836D+03 kJ/mol Entropy 0.49983D+03 0.51527D+03 J/(mol K) Sp.Heat(V) 0.15029D+03 0.15152D+03 J/(mol K) Sp.Heat(P) 0.15861D+03 0.15983D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.36013D+03 0.23029D+04 QZvib 0.23290D+07 0.13294D+08 Energy 0.38342D+03 0.38405D+03 kJ/mol Enthalpy 0.40004D+03 0.40068D+03 kJ/mol Entropy 0.54683D+03 0.56257D+03 J/(mol K) Sp.Heat(V) 0.15929D+03 0.16018D+03 J/(mol K) Sp.Heat(P) 0.16761D+03 0.16849D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.907683D-02 -0.783258D-03 -0.719909D-03 2(1) 0.695883D-03 -0.242924D-02 -0.732686D-02 3(1) -0.665057D-03 0.448156D-02 -0.540039D-04 4(1) -0.118503D-02 0.295063D-02 0.167123D-02 5(1) -0.679273D-01 -0.675889D-01 0.154131D-02 6(1) -0.412377D-02 -0.227643D-02 0.208011D-01 7(1) -0.127234D-01 -0.153589D-01 -0.458454D-02 8(1) -0.134778D-01 0.270328D-01 -0.273644D-02 9(1) 0.831309D-01 -0.124653D-01 -0.721872D-03 10(1) -0.154809D-01 -0.461436D-02 0.898767D-02 11(1) 0.490207D-01 0.636324D-02 0.141407D-02 12(1) -0.331038D-01 0.171272D-01 0.437720D-03 13(1) -0.925461D-01 0.107103D-01 0.212737D-02 14(1) 0.402115D-03 -0.123027D-02 -0.923524D-02 15(1) 0.119224D-01 0.186614D-01 -0.952152D-03 16(1) -0.914142D-02 0.512492D-03 0.300584D-01 17(1) -0.326153D-01 -0.612626D-02 0.985832D-02 18(1) 0.892773D-02 -0.364904D-02 -0.323670D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.172141D-02 0.943041D-03 0.856532D-03 2(2) -0.617722D-03 0.156818D-02 -0.593781D-03 3(2) -0.624332D-03 0.752054D-03 -0.357205D-03 4(2) 0.186949D-02 -0.146118D-02 -0.904313D-04 5(2) 0.727162D-02 0.650674D-02 0.385956D-04 6(2) 0.155092D-02 -0.226096D-02 -0.868448D-03 7(2) 0.924682D-03 -0.108617D-02 0.955957D-04 8(2) -0.356139D-03 -0.323497D-03 0.354160D-03 9(2) -0.186114D-04 -0.295743D-02 -0.497736D-04 10(2) -0.244458D-02 -0.127182D-02 0.479376D-03 11(2) -0.544769D-03 -0.228493D-02 0.133751D-03 12(2) 0.128000D-01 0.661445D-02 0.165354D-03 13(2) -0.557017D-02 0.334413D-02 -0.497753D-03 14(2) -0.521634D-02 -0.337229D-03 0.645229D-03 15(2) 0.166097D-02 0.216995D-03 0.157829D-03 16(2) 0.349609D-02 -0.446782D-02 -0.103053D-02 17(2) 0.158661D-02 -0.483460D-03 0.426434D-03 18(2) -0.196875D-02 0.333962D-02 -0.226883D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.112704D-02 -0.670184D-03 -0.611334D-03 3(1) 1(1) 0.532154D-03 0.524378D-03 -0.201170D-03 3(1) 2(1) -0.391684D-03 0.402702D-03 -0.119472D-02 4(1) 1(1) -0.614976D-05 -0.115939D-03 0.608642D-05 4(1) 2(1) -0.125167D-03 0.898064D-04 0.281534D-04 4(1) 3(1) 0.266243D-04 0.853127D-05 -0.107848D-04 5(1) 1(1) -0.120473D-02 0.182394D-03 0.353874D-03 5(1) 2(1) -0.148549D-03 -0.427385D-03 0.621610D-03 5(1) 3(1) 0.111267D-02 0.108413D-04 0.296975D-03 5(1) 4(1) -0.105687D-02 0.124368D-02 0.585050D-04 6(1) 1(1) -0.177350D-02 -0.108221D-02 -0.694467D-03 6(1) 2(1) 0.306204D-03 0.700664D-03 -0.969163D-03 6(1) 3(1) 0.782565D-04 0.194073D-03 -0.150293D-02 6(1) 4(1) -0.187092D-03 0.293622D-03 0.525212D-04 6(1) 5(1) 0.775935D-03 0.155211D-03 0.205635D-03 7(1) 1(1) -0.935434D-03 -0.376089D-03 0.160499D-02 7(1) 2(1) -0.123354D-02 -0.941040D-03 -0.542517D-03 7(1) 3(1) 0.496963D-03 0.460212D-03 -0.604074D-04 7(1) 4(1) 0.135724D-03 0.473007D-05 -0.372691D-04 7(1) 5(1) 0.109587D-02 0.717029D-03 -0.298241D-03 7(1) 6(1) -0.543103D-03 -0.175006D-03 -0.363656D-03 8(1) 1(1) -0.129373D-02 -0.949997D-03 0.503766D-03 8(1) 2(1) -0.818987D-04 0.575465D-06 0.196860D-02 8(1) 3(1) 0.782713D-03 -0.621807D-03 0.647228D-03 8(1) 4(1) 0.178188D-03 0.102498D-04 -0.118044D-04 8(1) 5(1) 0.105284D-02 0.784671D-03 -0.201177D-04 8(1) 6(1) -0.934603D-03 0.934777D-03 -0.152555D-02 8(1) 7(1) 0.132878D-02 0.128770D-02 -0.252487D-03 9(1) 1(1) 0.429248D-03 -0.153328D-02 -0.539588D-03 9(1) 2(1) 0.137797D-02 0.729688D-03 0.179674D-02 9(1) 3(1) -0.857033D-03 -0.179763D-02 0.468817D-03 9(1) 4(1) -0.255632D-03 -0.743724D-03 -0.102570D-04 9(1) 5(1) -0.221938D-02 -0.173805D-03 0.389353D-05 9(1) 6(1) -0.832316D-03 -0.124430D-03 0.631914D-04 9(1) 7(1) -0.141145D-02 0.443952D-03 0.980120D-03 9(1) 8(1) -0.241334D-02 0.171726D-02 0.232457D-04 10(1) 1(1) -0.665663D-03 -0.429764D-03 -0.412116D-03 10(1) 2(1) 0.460754D-03 0.378363D-03 -0.317217D-03 10(1) 3(1) -0.203327D-03 -0.203124D-03 -0.177631D-02 10(1) 4(1) 0.394271D-03 0.241803D-03 -0.945186D-04 10(1) 5(1) 0.181008D-02 0.212427D-03 -0.339315D-03 10(1) 6(1) 0.747893D-03 -0.144627D-02 0.664600D-03 10(1) 7(1) 0.528549D-03 0.640610D-03 0.570829D-03 10(1) 8(1) 0.142938D-03 -0.807856D-03 -0.293613D-02 10(1) 9(1) 0.419993D-03 0.713869D-03 0.414525D-04 11(1) 1(1) -0.126314D-02 -0.605555D-04 0.249422D-03 11(1) 2(1) -0.305856D-03 0.329188D-04 0.722259D-03 11(1) 3(1) 0.120715D-02 -0.518464D-03 -0.221884D-03 11(1) 4(1) -0.174335D-02 -0.942655D-03 -0.952115D-04 11(1) 5(1) -0.410552D-02 -0.319235D-02 0.925763D-04 11(1) 6(1) 0.307864D-03 0.572638D-03 0.629152D-03 11(1) 7(1) 0.987620D-03 -0.139417D-02 -0.634346D-03 11(1) 8(1) -0.629478D-03 0.283052D-02 -0.110060D-02 11(1) 9(1) -0.147349D-02 -0.421533D-02 0.265036D-03 11(1) 10(1) -0.158089D-03 -0.328171D-03 -0.206358D-03 12(1) 1(1) -0.375398D-03 0.316344D-03 -0.166811D-05 12(1) 2(1) -0.141059D-03 0.222477D-03 -0.482581D-03 12(1) 3(1) -0.506067D-03 0.262746D-03 -0.255314D-03 12(1) 4(1) -0.130960D-02 -0.197698D-02 -0.107485D-04 12(1) 5(1) 0.187294D-02 0.557191D-03 -0.174944D-03 12(1) 6(1) -0.752839D-03 -0.497250D-03 -0.349304D-03 12(1) 7(1) -0.425639D-03 0.653657D-03 0.546291D-03 12(1) 8(1) 0.108602D-02 -0.321348D-02 0.329246D-03 12(1) 9(1) 0.420324D-02 0.738211D-02 -0.250399D-03 12(1) 10(1) -0.370568D-02 -0.369692D-02 0.755195D-03 12(1) 11(1) 0.149938D-01 0.168381D-01 -0.450127D-03 13(1) 1(1) -0.277727D-03 0.670665D-03 0.236699D-03 13(1) 2(1) -0.258874D-03 -0.392873D-03 -0.600258D-03 13(1) 3(1) 0.425749D-04 0.850416D-03 -0.160556D-03 13(1) 4(1) 0.326290D-03 -0.216964D-04 0.229527D-04 13(1) 5(1) 0.223226D-02 0.767245D-03 -0.548047D-04 13(1) 6(1) -0.742172D-03 -0.234563D-04 -0.226732D-03 13(1) 7(1) -0.475328D-04 0.345774D-03 0.487580D-03 13(1) 8(1) -0.191324D-02 0.127428D-02 0.118261D-03 13(1) 9(1) -0.209465D-01 -0.242406D-01 0.666433D-03 13(1) 10(1) 0.115664D-02 0.299529D-02 0.501394D-03 13(1) 11(1) 0.335783D-02 -0.112074D-02 -0.797698D-03 13(1) 12(1) -0.268970D-02 0.541584D-02 -0.499764D-02 14(1) 1(1) -0.976756D-04 0.386545D-03 0.206150D-03 14(1) 2(1) 0.100591D-02 -0.137185D-02 0.295756D-03 14(1) 3(1) 0.262489D-03 -0.142256D-03 0.276079D-03 14(1) 4(1) 0.166283D-04 0.191802D-03 -0.161521D-04 14(1) 5(1) 0.298772D-03 -0.123604D-03 0.784917D-03 14(1) 6(1) -0.107748D-02 0.956148D-04 0.413410D-03 14(1) 7(1) 0.412047D-04 0.700006D-03 0.851415D-04 14(1) 8(1) 0.482100D-03 -0.333419D-04 -0.171064D-02 14(1) 9(1) 0.171304D-02 0.991710D-03 0.269103D-03 14(1) 10(1) -0.473472D-03 -0.242500D-02 -0.275461D-02 14(1) 11(1) -0.129169D-02 -0.384904D-02 -0.394408D-02 14(1) 12(1) -0.115844D-03 -0.139051D-02 -0.678461D-03 14(1) 13(1) -0.191881D-01 0.228532D-02 -0.318542D-03 15(1) 1(1) -0.187270D-03 0.189281D-03 0.979290D-04 15(1) 2(1) 0.802804D-04 -0.244529D-03 -0.115658D-04 15(1) 3(1) -0.899590D-04 0.118457D-03 0.310225D-04 15(1) 4(1) -0.258749D-03 -0.886281D-03 -0.666706D-04 15(1) 5(1) -0.257142D-02 -0.386615D-03 0.449775D-05 15(1) 6(1) -0.993321D-04 -0.816828D-04 -0.114310D-03 15(1) 7(1) -0.127957D-03 0.162231D-03 0.855622D-04 15(1) 8(1) -0.656555D-03 -0.742370D-03 -0.318759D-04 15(1) 9(1) -0.264013D-02 -0.127339D-02 0.378007D-03 15(1) 10(1) 0.283509D-03 0.273604D-03 -0.190628D-02 15(1) 11(1) -0.225220D-02 -0.344187D-02 0.101530D-02 15(1) 12(1) -0.182881D-03 -0.199979D-02 -0.195731D-03 15(1) 13(1) -0.877849D-02 0.346431D-02 -0.482701D-03 15(1) 14(1) 0.302299D-04 -0.176469D-03 -0.101462D-03 16(1) 1(1) 0.521161D-03 -0.128545D-03 0.155840D-03 16(1) 2(1) 0.415619D-03 -0.455001D-03 0.608243D-04 16(1) 3(1) -0.406366D-04 -0.125988D-03 0.383953D-03 16(1) 4(1) -0.123351D-03 0.127314D-03 0.132871D-02 16(1) 5(1) -0.101468D-03 0.171376D-04 0.867709D-03 16(1) 6(1) -0.602843D-03 -0.231946D-03 0.103508D-03 16(1) 7(1) 0.598801D-03 -0.356340D-03 0.186284D-04 16(1) 8(1) -0.834097D-03 -0.134257D-02 -0.407293D-03 16(1) 9(1) 0.102530D-02 0.139896D-02 0.182697D-02 16(1) 10(1) -0.210162D-02 -0.114216D-02 0.104019D-03 16(1) 11(1) -0.897316D-03 -0.167516D-03 0.180267D-02 16(1) 12(1) 0.796360D-03 0.449847D-03 0.189725D-02 16(1) 13(1) 0.251946D-02 0.227490D-03 0.168869D-02 16(1) 14(1) -0.153900D-01 0.388570D-02 -0.652777D-03 16(1) 15(1) -0.540260D-03 -0.385673D-03 -0.389631D-03 17(1) 1(1) 0.106733D-02 -0.813767D-03 -0.297775D-03 17(1) 2(1) -0.133466D-03 0.409648D-03 0.316932D-03 17(1) 3(1) 0.205868D-03 -0.598382D-03 0.131623D-03 17(1) 4(1) 0.461293D-03 -0.130958D-02 0.219899D-03 17(1) 5(1) -0.125465D-02 -0.184386D-02 0.272457D-03 17(1) 6(1) -0.222769D-02 -0.177072D-02 0.360018D-03 17(1) 7(1) 0.798388D-04 0.339780D-03 -0.446869D-03 17(1) 8(1) 0.426411D-03 0.127852D-02 -0.398192D-04 17(1) 9(1) -0.471199D-02 -0.453194D-02 0.481309D-02 17(1) 10(1) 0.689783D-03 0.253443D-03 0.954450D-03 17(1) 11(1) -0.575224D-03 0.739828D-03 -0.251477D-03 17(1) 12(1) -0.125459D-01 -0.113610D-03 0.392783D-03 17(1) 13(1) 0.147761D-02 -0.215706D-02 0.325119D-03 17(1) 14(1) -0.212709D-01 0.954725D-02 -0.824144D-03 17(1) 15(1) 0.571748D-02 0.171060D-03 -0.189083D-03 17(1) 16(1) -0.234132D-03 -0.150286D-02 0.187402D-02 18(1) 1(1) 0.206367D-02 -0.257135D-02 0.123109D-02 18(1) 2(1) 0.587614D-02 0.454671D-02 -0.136883D-03 18(1) 3(1) 0.875840D-03 0.159414D-02 0.175713D-02 18(1) 4(1) -0.369608D-03 0.663334D-03 -0.625241D-04 18(1) 5(1) -0.241746D-02 -0.305640D-02 0.117873D-02 18(1) 6(1) -0.531245D-02 -0.800889D-02 0.170627D-02 18(1) 7(1) -0.135549D-02 -0.242714D-02 -0.839966D-02 18(1) 8(1) 0.646640D-02 0.102640D-01 0.486477D-02 18(1) 9(1) 0.108646D-01 0.598084D-03 -0.151666D-03 18(1) 10(1) 0.150375D-01 0.820627D-03 0.832162D-03 18(1) 11(1) -0.377300D-02 -0.205127D-02 -0.171121D-02 18(1) 12(1) 0.900207D-02 -0.412469D-02 0.921892D-03 18(1) 13(1) -0.543176D-02 0.216157D-02 0.621463D-06 18(1) 14(1) 0.409937D-02 -0.660835D-03 0.341255D-02 18(1) 15(1) 0.276417D-02 -0.551775D-03 0.355531D-03 18(1) 16(1) -0.235381D-02 -0.625965D-03 -0.104122D-01 18(1) 17(1) -0.632282D-02 0.154325D-02 -0.430252D-01 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.907683D-02 -0.783258D-03 -0.719909D-03 2(1) 0.838134D-03 -0.445870D-02 -0.581770D-02 3(1) 0.294068D-03 0.116191D-02 -0.401249D-02 4(1) -0.118503D-02 0.295063D-02 0.167123D-02 5(1) -0.671347D-01 -0.668403D-01 0.159163D-02 6(1) -0.412377D-02 -0.227643D-02 0.208011D-01 7(1) -0.135192D-01 -0.126664D-01 -0.508291D-02 8(1) -0.123362D-01 0.282510D-01 -0.232822D-02 9(1) 0.831309D-01 -0.124653D-01 -0.721872D-03 10(1) 0.228201D-02 -0.215042D-02 0.892713D-02 11(1) 0.513564D-01 0.756035D-02 -0.175616D-02 12(1) -0.331038D-01 0.171272D-01 0.437720D-03 13(1) -0.925461D-01 0.107103D-01 0.212737D-02 14(1) 0.402115D-03 -0.123027D-02 -0.923524D-02 15(1) 0.119224D-01 0.186614D-01 -0.952152D-03 16(1) 0.206181D-02 0.249350D-02 0.251621D-01 17(1) -0.338093D-01 -0.561927D-02 0.191719D-01 18(1) 0.892773D-02 -0.364904D-02 -0.323670D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.114584D-02 -0.141994D-04 0.104053D-02 2(2) -0.142544D-02 0.182984D-02 -0.593684D-04 3(2) -0.624332D-03 0.752054D-03 -0.357205D-03 4(2) 0.186949D-02 -0.146118D-02 -0.904313D-04 5(2) 0.727162D-02 0.650674D-02 0.385956D-04 6(2) 0.109374D-02 -0.983345D-03 -0.178967D-02 7(2) 0.148383D-02 -0.317494D-02 0.114040D-02 8(2) -0.356139D-03 -0.323497D-03 0.354160D-03 9(2) -0.186114D-04 -0.295743D-02 -0.497736D-04 10(2) -0.244458D-02 -0.127182D-02 0.479376D-03 11(2) -0.544769D-03 -0.228493D-02 0.133751D-03 12(2) 0.128000D-01 0.661445D-02 0.165354D-03 13(2) -0.557017D-02 0.334413D-02 -0.497753D-03 14(2) -0.521634D-02 -0.337229D-03 0.645229D-03 15(2) 0.166097D-02 0.216995D-03 0.157829D-03 16(2) 0.349609D-02 -0.446782D-02 -0.103053D-02 17(2) 0.158661D-02 -0.483460D-03 0.426434D-03 18(2) -0.196875D-02 0.333962D-02 -0.226883D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.112704D-02 -0.670184D-03 -0.611334D-03 3(1) 1(1) 0.532154D-03 0.524378D-03 -0.201170D-03 3(1) 2(1) -0.391684D-03 0.402702D-03 -0.119472D-02 4(1) 1(1) -0.614976D-05 -0.115939D-03 0.608642D-05 4(1) 2(1) -0.125167D-03 0.898064D-04 0.281534D-04 4(1) 3(1) 0.266243D-04 0.853127D-05 -0.107848D-04 5(1) 1(1) -0.120473D-02 0.182394D-03 0.353874D-03 5(1) 2(1) -0.148549D-03 -0.427385D-03 0.621610D-03 5(1) 3(1) 0.111267D-02 0.108413D-04 0.296975D-03 5(1) 4(1) -0.105687D-02 0.124368D-02 0.585050D-04 6(1) 1(1) -0.177350D-02 -0.108221D-02 -0.694467D-03 6(1) 2(1) 0.306204D-03 0.700664D-03 -0.969163D-03 6(1) 3(1) 0.782565D-04 0.194073D-03 -0.150293D-02 6(1) 4(1) -0.187092D-03 0.293622D-03 0.525212D-04 6(1) 5(1) 0.775935D-03 0.155211D-03 0.205635D-03 7(1) 1(1) -0.935434D-03 -0.376089D-03 0.160499D-02 7(1) 2(1) -0.123354D-02 -0.941040D-03 -0.542517D-03 7(1) 3(1) 0.496963D-03 0.460212D-03 -0.604074D-04 7(1) 4(1) 0.135724D-03 0.473007D-05 -0.372691D-04 7(1) 5(1) 0.109587D-02 0.717029D-03 -0.298241D-03 7(1) 6(1) -0.543103D-03 -0.175006D-03 -0.363656D-03 8(1) 1(1) -0.129373D-02 -0.949997D-03 0.503766D-03 8(1) 2(1) -0.818987D-04 0.575465D-06 0.196860D-02 8(1) 3(1) 0.782713D-03 -0.621807D-03 0.647228D-03 8(1) 4(1) 0.178188D-03 0.102498D-04 -0.118044D-04 8(1) 5(1) 0.105284D-02 0.784671D-03 -0.201177D-04 8(1) 6(1) -0.934603D-03 0.934777D-03 -0.152555D-02 8(1) 7(1) 0.132878D-02 0.128770D-02 -0.252487D-03 9(1) 1(1) 0.429248D-03 -0.153328D-02 -0.539588D-03 9(1) 2(1) 0.137797D-02 0.729688D-03 0.179674D-02 9(1) 3(1) -0.857033D-03 -0.179763D-02 0.468817D-03 9(1) 4(1) -0.255632D-03 -0.743724D-03 -0.102570D-04 9(1) 5(1) -0.221938D-02 -0.173805D-03 0.389353D-05 9(1) 6(1) -0.832316D-03 -0.124430D-03 0.631914D-04 9(1) 7(1) -0.141145D-02 0.443952D-03 0.980120D-03 9(1) 8(1) -0.241334D-02 0.171726D-02 0.232457D-04 10(1) 1(1) -0.665663D-03 -0.429764D-03 -0.412116D-03 10(1) 2(1) 0.460754D-03 0.378363D-03 -0.317217D-03 10(1) 3(1) -0.203327D-03 -0.203124D-03 -0.177631D-02 10(1) 4(1) 0.394271D-03 0.241803D-03 -0.945186D-04 10(1) 5(1) 0.181008D-02 0.212427D-03 -0.339315D-03 10(1) 6(1) 0.747893D-03 -0.144627D-02 0.664600D-03 10(1) 7(1) 0.528549D-03 0.640610D-03 0.570829D-03 10(1) 8(1) 0.142938D-03 -0.807856D-03 -0.293613D-02 10(1) 9(1) 0.419993D-03 0.713869D-03 0.414525D-04 11(1) 1(1) -0.126314D-02 -0.605555D-04 0.249422D-03 11(1) 2(1) -0.305856D-03 0.329188D-04 0.722259D-03 11(1) 3(1) 0.120715D-02 -0.518464D-03 -0.221884D-03 11(1) 4(1) -0.174335D-02 -0.942655D-03 -0.952115D-04 11(1) 5(1) -0.410552D-02 -0.319235D-02 0.925763D-04 11(1) 6(1) 0.307864D-03 0.572638D-03 0.629152D-03 11(1) 7(1) 0.987620D-03 -0.139417D-02 -0.634346D-03 11(1) 8(1) -0.629478D-03 0.283052D-02 -0.110060D-02 11(1) 9(1) -0.147349D-02 -0.421533D-02 0.265036D-03 11(1) 10(1) -0.158089D-03 -0.328171D-03 -0.206358D-03 12(1) 1(1) -0.375398D-03 0.316344D-03 -0.166811D-05 12(1) 2(1) -0.141059D-03 0.222477D-03 -0.482581D-03 12(1) 3(1) -0.506067D-03 0.262746D-03 -0.255314D-03 12(1) 4(1) -0.130960D-02 -0.197698D-02 -0.107485D-04 12(1) 5(1) 0.187294D-02 0.557191D-03 -0.174944D-03 12(1) 6(1) -0.752839D-03 -0.497250D-03 -0.349304D-03 12(1) 7(1) -0.425639D-03 0.653657D-03 0.546291D-03 12(1) 8(1) 0.108602D-02 -0.321348D-02 0.329246D-03 12(1) 9(1) 0.420324D-02 0.738211D-02 -0.250399D-03 12(1) 10(1) -0.370568D-02 -0.369692D-02 0.755195D-03 12(1) 11(1) 0.149938D-01 0.168381D-01 -0.450127D-03 13(1) 1(1) -0.277727D-03 0.670665D-03 0.236699D-03 13(1) 2(1) -0.258874D-03 -0.392873D-03 -0.600258D-03 13(1) 3(1) 0.425749D-04 0.850416D-03 -0.160556D-03 13(1) 4(1) 0.326290D-03 -0.216964D-04 0.229527D-04 13(1) 5(1) 0.223226D-02 0.767245D-03 -0.548047D-04 13(1) 6(1) -0.742172D-03 -0.234563D-04 -0.226732D-03 13(1) 7(1) -0.475328D-04 0.345774D-03 0.487580D-03 13(1) 8(1) -0.191324D-02 0.127428D-02 0.118261D-03 13(1) 9(1) -0.209465D-01 -0.242406D-01 0.666433D-03 13(1) 10(1) 0.115664D-02 0.299529D-02 0.501394D-03 13(1) 11(1) 0.335783D-02 -0.112074D-02 -0.797698D-03 13(1) 12(1) -0.268970D-02 0.541584D-02 -0.499764D-02 14(1) 1(1) -0.976756D-04 0.386545D-03 0.206150D-03 14(1) 2(1) 0.100591D-02 -0.137185D-02 0.295756D-03 14(1) 3(1) 0.262489D-03 -0.142256D-03 0.276079D-03 14(1) 4(1) 0.166283D-04 0.191802D-03 -0.161521D-04 14(1) 5(1) 0.298772D-03 -0.123604D-03 0.784917D-03 14(1) 6(1) -0.107748D-02 0.956148D-04 0.413410D-03 14(1) 7(1) 0.412047D-04 0.700006D-03 0.851415D-04 14(1) 8(1) 0.482100D-03 -0.333419D-04 -0.171064D-02 14(1) 9(1) 0.171304D-02 0.991710D-03 0.269103D-03 14(1) 10(1) -0.473472D-03 -0.242500D-02 -0.275461D-02 14(1) 11(1) -0.129169D-02 -0.384904D-02 -0.394408D-02 14(1) 12(1) -0.115844D-03 -0.139051D-02 -0.678461D-03 14(1) 13(1) -0.191881D-01 0.228532D-02 -0.318542D-03 15(1) 1(1) -0.187270D-03 0.189281D-03 0.979290D-04 15(1) 2(1) 0.802804D-04 -0.244529D-03 -0.115658D-04 15(1) 3(1) -0.899590D-04 0.118457D-03 0.310225D-04 15(1) 4(1) -0.258749D-03 -0.886281D-03 -0.666706D-04 15(1) 5(1) -0.257142D-02 -0.386615D-03 0.449775D-05 15(1) 6(1) -0.993321D-04 -0.816828D-04 -0.114310D-03 15(1) 7(1) -0.127957D-03 0.162231D-03 0.855622D-04 15(1) 8(1) -0.656555D-03 -0.742370D-03 -0.318759D-04 15(1) 9(1) -0.264013D-02 -0.127339D-02 0.378007D-03 15(1) 10(1) 0.294364D-02 0.286151D-02 -0.939888D-03 15(1) 11(1) -0.225220D-02 -0.344187D-02 0.101530D-02 15(1) 12(1) -0.182881D-03 -0.199979D-02 -0.195731D-03 15(1) 13(1) -0.877849D-02 0.346431D-02 -0.482701D-03 15(1) 14(1) 0.302299D-04 -0.176469D-03 -0.101462D-03 16(1) 1(1) 0.521161D-03 -0.128545D-03 0.155840D-03 16(1) 2(1) 0.415619D-03 -0.455001D-03 0.608243D-04 16(1) 3(1) -0.406366D-04 -0.125988D-03 0.383953D-03 16(1) 4(1) -0.123351D-03 0.127314D-03 0.132871D-02 16(1) 5(1) -0.101468D-03 0.171376D-04 0.867709D-03 16(1) 6(1) -0.602843D-03 -0.231946D-03 0.103508D-03 16(1) 7(1) 0.598801D-03 -0.356340D-03 0.186284D-04 16(1) 8(1) -0.834097D-03 -0.134257D-02 -0.407293D-03 16(1) 9(1) 0.102530D-02 0.139896D-02 0.182697D-02 16(1) 10(1) -0.210162D-02 -0.114216D-02 0.104019D-03 16(1) 11(1) -0.897316D-03 -0.167516D-03 0.180267D-02 16(1) 12(1) 0.796360D-03 0.449847D-03 0.189725D-02 16(1) 13(1) 0.251946D-02 0.227490D-03 0.168869D-02 16(1) 14(1) -0.153900D-01 0.388570D-02 -0.652777D-03 16(1) 15(1) -0.540260D-03 -0.385673D-03 -0.389631D-03 17(1) 1(1) 0.106733D-02 -0.813767D-03 -0.297775D-03 17(1) 2(1) -0.133466D-03 0.409648D-03 0.316932D-03 17(1) 3(1) 0.205868D-03 -0.598382D-03 0.131623D-03 17(1) 4(1) 0.461293D-03 -0.130958D-02 0.219899D-03 17(1) 5(1) -0.125465D-02 -0.184386D-02 0.272457D-03 17(1) 6(1) -0.222769D-02 -0.177072D-02 0.360018D-03 17(1) 7(1) -0.103463D-01 -0.100375D-01 -0.205021D-03 17(1) 8(1) 0.426411D-03 0.127852D-02 -0.398192D-04 17(1) 9(1) -0.471199D-02 -0.453194D-02 0.481309D-02 17(1) 10(1) 0.689783D-03 0.253443D-03 0.954450D-03 17(1) 11(1) -0.575224D-03 0.739828D-03 -0.251477D-03 17(1) 12(1) -0.125459D-01 -0.113610D-03 0.392783D-03 17(1) 13(1) 0.147761D-02 -0.215706D-02 0.325119D-03 17(1) 14(1) -0.212709D-01 0.954725D-02 -0.824144D-03 17(1) 15(1) 0.571748D-02 0.171060D-03 -0.189083D-03 17(1) 16(1) -0.234132D-03 -0.150286D-02 0.187402D-02 18(1) 1(1) 0.206367D-02 -0.257135D-02 0.123109D-02 18(1) 2(1) 0.587614D-02 0.454671D-02 -0.136883D-03 18(1) 3(1) 0.875840D-03 0.159414D-02 0.175713D-02 18(1) 4(1) -0.369608D-03 0.663334D-03 -0.625241D-04 18(1) 5(1) -0.241746D-02 -0.305640D-02 0.117873D-02 18(1) 6(1) -0.531245D-02 -0.800889D-02 0.170627D-02 18(1) 7(1) -0.135549D-02 -0.242714D-02 -0.839966D-02 18(1) 8(1) 0.646640D-02 0.102640D-01 0.486477D-02 18(1) 9(1) 0.108646D-01 0.598084D-03 -0.151666D-03 18(1) 10(1) 0.150375D-01 0.820627D-03 0.832162D-03 18(1) 11(1) -0.377300D-02 -0.205127D-02 -0.171121D-02 18(1) 12(1) 0.900207D-02 -0.412469D-02 0.921892D-03 18(1) 13(1) -0.543176D-02 0.216157D-02 0.621463D-06 18(1) 14(1) 0.409937D-02 -0.660835D-03 0.341255D-02 18(1) 15(1) 0.276417D-02 -0.551775D-03 0.355531D-03 18(1) 16(1) -0.235381D-02 -0.625965D-03 -0.104122D-01 18(1) 17(1) -0.632282D-02 0.154325D-02 -0.430252D-01 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3137.732 2994.158 4.60624211 4.04972571 2(1) 3104.250 3012.039 3.58016503 2.65485466 3(1) 3039.491 2899.914 0.57847833 0.82354564 4(1) 2677.048 2558.875 1.21202498 0.53470657 5(1) 1782.647 1754.917 321.21432146 255.12685134 6(1) 1477.122 1434.460 11.20882808 10.56661600 7(1) 1464.820 1429.553 14.88358867 8.54344678 8(1) 1389.585 1355.343 21.00050014 20.97671377 9(1) 1134.463 1113.688 149.47580902 127.44833532 10(1) 1029.812 1014.240 4.60114104 1.47043188 11(1) 1003.476 973.254 39.72186498 42.51882193 12(1) 837.965 805.803 29.15206714 18.13056596 13(1) 611.730 601.947 82.47185573 84.65165460 14(1) 528.112 520.379 1.78341186 0.73286017 15(1) 437.285 432.342 3.14246652 3.43976213 16(1) 368.209 369.340 17.41208279 3.84946477 17(1) 318.060 314.621 6.15681465 7.85756156 18(1) 52.465 11.244 0.09734887 0.20769276 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6275.465 5940.033 0.23046514 2(2) 6208.500 5864.925 0.51133089 3(2) 6078.982 5807.046 0.10184254 4(2) 5354.095 5010.098 0.45745273 5(2) 3565.294 3486.735 5.37630855 6(2) 2954.243 2854.654 0.24806860 7(2) 2929.641 2833.516 0.62325074 8(2) 2779.170 2694.509 0.01557403 9(2) 2268.926 2219.822 0.31451647 10(2) 2059.624 2014.725 0.25524904 11(2) 2006.952 1951.757 0.17496181 12(2) 1675.930 1601.986 5.38618632 13(2) 1223.460 1202.487 0.82678904 14(2) 1056.224 1042.283 0.46822399 15(2) 874.570 863.341 0.03957797 16(2) 736.417 729.678 0.39285164 17(2) 636.121 641.810 0.03048349 18(2) 104.929 -20.420 0.17519038 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6241.983 5911.051 0.20035883 3(1) 1(1) 6177.223 5874.326 0.05694730 3(1) 2(1) 6143.741 5809.752 0.16398244 4(1) 1(1) 5814.780 5552.354 0.00121536 4(1) 2(1) 5781.298 5527.041 0.00219508 4(1) 3(1) 5716.538 5483.351 0.00007974 5(1) 1(1) 4920.380 4747.372 0.12376583 5(1) 2(1) 4886.897 4721.608 0.04519866 5(1) 3(1) 4822.138 4678.368 0.10048623 5(1) 4(1) 4459.695 4313.036 0.18628868 6(1) 1(1) 4614.854 4409.606 0.34267798 6(1) 2(1) 4581.372 4396.120 0.10849318 6(1) 3(1) 4516.612 4361.345 0.16262650 6(1) 4(1) 4154.169 3993.583 0.00801782 6(1) 5(1) 3259.769 3188.959 0.03452037 7(1) 1(1) 4602.553 4413.340 0.25675483 7(1) 2(1) 4569.070 4379.870 0.19161212 7(1) 3(1) 4504.311 4331.849 0.03243869 7(1) 4(1) 4141.868 3988.315 0.00128092 7(1) 5(1) 3247.467 3183.569 0.09300585 7(1) 6(1) 2941.942 2860.137 0.02120566 8(1) 1(1) 4527.318 4342.192 0.19900109 8(1) 2(1) 4493.835 4315.219 0.27128389 8(1) 3(1) 4429.076 4288.198 0.09848391 8(1) 4(1) 4066.633 3914.680 0.00202834 8(1) 5(1) 3172.232 3110.919 0.08688213 8(1) 6(1) 2866.707 2787.687 0.18394439 8(1) 7(1) 2854.405 2783.358 0.15719904 9(1) 1(1) 4272.196 4100.180 0.18766703 9(1) 2(1) 4238.713 4080.717 0.37400165 9(1) 3(1) 4173.954 4036.552 0.27361668 9(1) 4(1) 3811.511 3670.818 0.03677178 9(1) 5(1) 2917.110 2867.960 0.23017004 9(1) 6(1) 2611.585 2545.392 0.02935819 9(1) 7(1) 2599.283 2539.478 0.12953868 9(1) 8(1) 2524.048 2466.270 0.35041548 10(1) 1(1) 4167.545 3997.980 0.05164248 10(1) 2(1) 4134.062 3971.493 0.02933268 10(1) 3(1) 4069.303 3927.663 0.20594579 10(1) 4(1) 3706.860 3567.163 0.01287351 10(1) 5(1) 2812.459 2761.281 0.15367572 10(1) 6(1) 2506.934 2439.033 0.12215630 10(1) 7(1) 2494.632 2433.232 0.04001834 10(1) 8(1) 2419.397 2361.030 0.35535054 10(1) 9(1) 2164.275 2121.346 0.02362549 11(1) 1(1) 4141.209 3971.912 0.10686400 11(1) 2(1) 4107.726 3942.818 0.03935040 11(1) 3(1) 4042.967 3900.520 0.11213403 11(1) 4(1) 3680.524 3530.116 0.22506320 11(1) 5(1) 2786.123 2727.872 1.19516695 11(1) 6(1) 2480.598 2407.580 0.03191325 11(1) 7(1) 2468.296 2404.768 0.12934954 11(1) 8(1) 2393.061 2331.306 0.36316457 11(1) 9(1) 2137.939 2090.003 0.67726722 11(1) 10(1) 2033.288 1986.911 0.00563959 12(1) 1(1) 3975.697 3802.327 0.01483965 12(1) 2(1) 3942.215 3772.666 0.01846768 12(1) 3(1) 3877.456 3730.356 0.02357941 12(1) 4(1) 3515.012 3353.637 0.30541302 12(1) 5(1) 2620.612 2560.090 0.15957234 12(1) 6(1) 2315.086 2239.633 0.03394898 12(1) 7(1) 2302.785 2234.983 0.03282283 12(1) 8(1) 2227.550 2158.652 0.40600569 12(1) 9(1) 1972.428 1919.224 2.24477508 12(1) 10(1) 1867.777 1816.099 0.82258745 12(1) 11(1) 1841.441 1779.262 14.65276722 13(1) 1(1) 3749.462 3595.545 0.03394320 13(1) 2(1) 3715.980 3570.222 0.03363041 13(1) 3(1) 3651.221 3526.421 0.04287598 13(1) 4(1) 3288.778 3160.505 0.00550011 13(1) 5(1) 2394.377 2360.714 0.21311697 13(1) 6(1) 2088.851 2036.673 0.01988087 13(1) 7(1) 2076.550 2030.244 0.01182138 13(1) 8(1) 2001.315 1956.749 0.16789060 13(1) 9(1) 1746.193 1710.609 28.44433116 13(1) 10(1) 1641.542 1611.875 0.27567188 13(1) 11(1) 1615.206 1578.598 0.33661114 13(1) 12(1) 1449.695 1404.994 1.40024664 14(1) 1(1) 3665.845 3515.003 0.01146729 14(1) 2(1) 3632.362 3487.113 0.16835513 14(1) 3(1) 3567.603 3444.449 0.00922357 14(1) 4(1) 3205.160 3079.959 0.00186169 14(1) 5(1) 2310.759 2273.367 0.02653038 14(1) 6(1) 2005.234 1950.259 0.04235288 14(1) 7(1) 1992.932 1947.547 0.01573645 14(1) 8(1) 1917.697 1875.708 0.09598128 14(1) 9(1) 1662.575 1635.109 0.10566255 14(1) 10(1) 1557.924 1532.087 0.33972692 14(1) 11(1) 1531.588 1495.731 0.77605748 14(1) 12(1) 1366.077 1317.844 0.05137366 14(1) 13(1) 1139.842 1122.049 6.78685933 15(1) 1(1) 3575.017 3426.621 0.00446633 15(1) 2(1) 3541.535 3400.401 0.00365493 15(1) 3(1) 3476.776 3356.915 0.00125506 15(1) 4(1) 3114.333 2991.153 0.04150698 15(1) 5(1) 2219.932 2186.258 0.23939489 15(1) 6(1) 1914.406 1866.949 0.00089509 15(1) 7(1) 1902.105 1861.841 0.00150793 15(1) 8(1) 1826.870 1788.121 0.02847037 15(1) 9(1) 1571.748 1547.939 0.21895767 15(1) 10(1) 1467.097 1441.841 0.41413958 15(1) 11(1) 1440.761 1408.798 0.40950836 15(1) 12(1) 1275.250 1237.098 0.08155575 15(1) 13(1) 1049.015 1029.589 1.48886385 15(1) 14(1) 965.397 952.435 0.00065319 16(1) 1(1) 3505.941 3359.528 0.01699703 16(1) 2(1) 3472.459 3329.886 0.02067819 16(1) 3(1) 3407.700 3287.656 0.00878175 16(1) 4(1) 3045.256 2921.722 0.08501917 16(1) 5(1) 2150.856 2120.795 0.02622223 16(1) 6(1) 1845.330 1796.479 0.01244957 16(1) 7(1) 1833.029 1792.677 0.01410572 16(1) 8(1) 1757.794 1718.665 0.07414802 16(1) 9(1) 1502.672 1479.270 0.15202514 16(1) 10(1) 1398.021 1374.689 0.12760829 16(1) 11(1) 1371.685 1340.062 0.08860217 16(1) 12(1) 1206.174 1164.162 0.08363181 16(1) 13(1) 979.939 963.081 0.14428226 16(1) 14(1) 896.321 880.875 3.60013263 16(1) 15(1) 805.494 794.523 0.00762264 17(1) 1(1) 3455.793 3314.511 0.10145077 17(1) 2(1) 3422.311 3288.456 0.01523429 17(1) 3(1) 3357.551 3245.075 0.02195412 17(1) 4(1) 2995.108 2878.221 0.09210824 17(1) 5(1) 2100.708 2075.039 0.16963716 17(1) 6(1) 1795.182 1756.768 0.23407126 17(1) 7(1) 1782.881 1750.736 5.89258650 17(1) 8(1) 1707.646 1676.378 0.04935479 17(1) 9(1) 1452.524 1430.230 1.52649630 17(1) 10(1) 1347.873 1329.299 0.03123558 17(1) 11(1) 1321.537 1297.778 0.01978624 17(1) 12(1) 1156.025 1125.110 2.87089055 17(1) 13(1) 929.790 921.295 0.10357049 17(1) 14(1) 846.173 842.859 7.42908849 17(1) 15(1) 755.345 753.083 0.39945884 17(1) 16(1) 686.269 684.267 0.06455126 18(1) 1(1) 3190.197 2999.869 0.60172323 18(1) 2(1) 3156.715 2985.442 2.66971267 18(1) 3(1) 3091.956 2939.315 0.30444133 18(1) 4(1) 2729.512 2572.143 0.02418119 18(1) 5(1) 1835.112 1766.859 0.47425801 18(1) 6(1) 1529.586 1440.548 2.22263046 18(1) 7(1) 1517.285 1447.784 1.83538281 18(1) 8(1) 1442.050 1363.152 3.77109261 18(1) 9(1) 1186.928 1128.310 2.16376450 18(1) 10(1) 1082.277 1022.289 3.76614493 18(1) 11(1) 1055.941 990.110 0.34266970 18(1) 12(1) 890.430 808.469 1.29484472 18(1) 13(1) 664.195 612.064 0.33874999 18(1) 14(1) 580.577 531.985 0.24886275 18(1) 15(1) 489.750 444.011 0.05803683 18(1) 16(1) 420.673 368.697 0.68273160 18(1) 17(1) 370.525 339.063 10.39702951 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3137.732 2994.158 5.85650140 5.39582978 2(1) 3104.250 3012.039 4.60101613 3.51631305 3(1) 3039.491 2899.914 0.75926546 1.13294811 4(1) 2677.048 2558.875 1.80618774 0.83363097 5(1) 1782.647 1754.917 718.84774878 579.97208324 6(1) 1477.122 1434.460 30.27271634 29.38697990 7(1) 1464.820 1429.553 40.53504982 23.84187350 8(1) 1389.585 1355.343 60.29091718 61.74413944 9(1) 1134.463 1113.688 525.63944627 456.53901985 10(1) 1029.812 1014.240 17.82440013 5.78377859 11(1) 1003.476 973.254 157.91740397 174.28599731 12(1) 837.965 805.803 138.78768020 89.76141861 13(1) 611.730 601.947 537.84039709 561.02842354 14(1) 528.112 520.379 13.47202794 5.61835076 15(1) 437.285 432.342 28.66906248 31.74008776 16(1) 368.209 369.340 188.65321325 41.57973679 17(1) 318.060 314.621 77.22426195 99.63386238 18(1) 52.465 11.244 7.40239350 73.69084530 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6275.465 5940.033 0.15478319 2(2) 6208.500 5864.925 0.34781390 3(2) 6078.982 5807.046 0.06996509 4(2) 5354.095 5010.098 0.36425660 5(2) 3565.294 3486.735 6.15138057 6(2) 2954.243 2854.654 0.34667754 7(2) 2929.641 2833.516 0.87749476 8(2) 2779.170 2694.509 0.02305837 9(2) 2268.926 2219.822 0.56523967 10(2) 2059.624 2014.725 0.50542392 11(2) 2006.952 1951.757 0.35762253 12(2) 1675.930 1601.986 13.41312463 13(2) 1223.460 1202.487 2.74297363 14(2) 1056.224 1042.283 1.79215377 15(2) 874.570 863.341 0.18288514 16(2) 736.417 729.678 2.14785502 17(2) 636.121 641.810 0.18948091 18(2) 104.929 -20.420 34.22695491 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6241.983 5911.051 0.13522320 3(1) 1(1) 6177.223 5874.326 0.03867430 3(1) 2(1) 6143.741 5809.752 0.11260227 4(1) 1(1) 5814.780 5552.354 0.00087324 4(1) 2(1) 5781.298 5527.041 0.00158440 4(1) 3(1) 5716.538 5483.351 0.00005801 5(1) 1(1) 4920.380 4747.372 0.10400516 5(1) 2(1) 4886.897 4721.608 0.03818942 5(1) 3(1) 4822.138 4678.368 0.08568791 5(1) 4(1) 4459.695 4313.036 0.17231012 6(1) 1(1) 4614.854 4409.606 0.31002294 6(1) 2(1) 4581.372 4396.120 0.09845556 6(1) 3(1) 4516.612 4361.345 0.14875728 6(1) 4(1) 4154.169 3993.583 0.00800942 6(1) 5(1) 3259.769 3188.959 0.04318510 7(1) 1(1) 4602.553 4413.340 0.23209116 7(1) 2(1) 4569.070 4379.870 0.17452962 7(1) 3(1) 4504.311 4331.849 0.02987427 7(1) 4(1) 4141.868 3988.315 0.00128127 7(1) 5(1) 3247.467 3183.569 0.11654761 7(1) 6(1) 2941.942 2860.137 0.02957824 8(1) 1(1) 4527.318 4342.192 0.18283267 8(1) 2(1) 4493.835 4315.219 0.25080061 8(1) 3(1) 4429.076 4288.198 0.09162160 8(1) 4(1) 4066.633 3914.680 0.00206706 8(1) 5(1) 3172.232 3110.919 0.11141640 8(1) 6(1) 2866.707 2787.687 0.26323882 8(1) 7(1) 2854.405 2783.358 0.22531399 9(1) 1(1) 4272.196 4100.180 0.18259649 9(1) 2(1) 4238.713 4080.717 0.36563218 9(1) 3(1) 4173.954 4036.552 0.27042040 9(1) 4(1) 3811.511 3670.818 0.03996311 9(1) 5(1) 2917.110 2867.960 0.32017178 9(1) 6(1) 2611.585 2545.392 0.04601315 9(1) 7(1) 2599.283 2539.478 0.20349906 9(1) 8(1) 2524.048 2466.270 0.56682639 10(1) 1(1) 4167.545 3997.980 0.05153163 10(1) 2(1) 4134.062 3971.493 0.02946492 10(1) 3(1) 4069.303 3927.663 0.20918289 10(1) 4(1) 3706.860 3567.163 0.01439732 10(1) 5(1) 2812.459 2761.281 0.22202505 10(1) 6(1) 2506.934 2439.033 0.19980463 10(1) 7(1) 2494.632 2433.232 0.06561195 10(1) 8(1) 2419.397 2361.030 0.60043063 10(1) 9(1) 2164.275 2121.346 0.04443005 11(1) 1(1) 4141.209 3971.912 0.10733447 11(1) 2(1) 4107.726 3942.818 0.03981528 11(1) 3(1) 4042.967 3900.520 0.11468916 11(1) 4(1) 3680.524 3530.116 0.25434482 11(1) 5(1) 2786.123 2727.872 1.74788181 11(1) 6(1) 2480.598 2407.580 0.05288076 11(1) 7(1) 2468.296 2404.768 0.21458485 11(1) 8(1) 2393.061 2331.306 0.62145783 11(1) 9(1) 2137.939 2090.003 1.29276778 11(1) 10(1) 2033.288 1986.911 0.01132340 12(1) 1(1) 3975.697 3802.327 0.01556974 12(1) 2(1) 3942.215 3772.666 0.01952861 12(1) 3(1) 3877.456 3730.356 0.02521680 12(1) 4(1) 3515.012 3353.637 0.36331132 12(1) 5(1) 2620.612 2560.090 0.24866223 12(1) 6(1) 2315.086 2239.633 0.06047241 12(1) 7(1) 2302.785 2234.983 0.05858806 12(1) 8(1) 2227.550 2158.652 0.75033794 12(1) 9(1) 1972.428 1919.224 4.66610449 12(1) 10(1) 1867.777 1816.099 1.80696619 12(1) 11(1) 1841.441 1779.262 32.85392075 13(1) 1(1) 3749.462 3595.545 0.03766132 13(1) 2(1) 3715.980 3570.222 0.03757893 13(1) 3(1) 3651.221 3526.421 0.04850509 13(1) 4(1) 3288.778 3160.505 0.00694260 13(1) 5(1) 2394.377 2360.714 0.36014891 13(1) 6(1) 2088.851 2036.673 0.03894229 13(1) 7(1) 2076.550 2030.244 0.02322882 13(1) 8(1) 2001.315 1956.749 0.34229360 13(1) 9(1) 1746.193 1710.609 66.33648356 13(1) 10(1) 1641.542 1611.875 0.68228939 13(1) 11(1) 1615.206 1578.598 0.85067637 13(1) 12(1) 1449.695 1404.994 3.97591804 14(1) 1(1) 3665.845 3515.003 0.01301495 14(1) 2(1) 3632.362 3487.113 0.19260510 14(1) 3(1) 3567.603 3444.449 0.01068284 14(1) 4(1) 3205.160 3079.959 0.00241141 14(1) 5(1) 2310.759 2273.367 0.04655660 14(1) 6(1) 2005.234 1950.259 0.08663593 14(1) 7(1) 1992.932 1947.547 0.03223487 14(1) 8(1) 1917.697 1875.708 0.20414027 14(1) 9(1) 1662.575 1635.109 0.25779932 14(1) 10(1) 1557.924 1532.087 0.88461450 14(1) 11(1) 1531.588 1495.731 2.06989279 14(1) 12(1) 1366.077 1317.844 0.15551918 14(1) 13(1) 1139.842 1122.049 24.13038463 15(1) 1(1) 3575.017 3426.621 0.00519987 15(1) 2(1) 3541.535 3400.401 0.00428801 15(1) 3(1) 3476.776 3356.915 0.00149153 15(1) 4(1) 3114.333 2991.153 0.05535921 15(1) 5(1) 2219.932 2186.258 0.43683836 15(1) 6(1) 1914.406 1866.949 0.00191267 15(1) 7(1) 1902.105 1861.841 0.00323106 15(1) 8(1) 1826.870 1788.121 0.06351900 15(1) 9(1) 1571.748 1547.939 0.56430478 15(1) 10(1) 1467.097 1441.841 1.14587335 15(1) 11(1) 1440.761 1408.798 1.15963532 15(1) 12(1) 1275.250 1237.098 0.26300130 15(1) 13(1) 1049.015 1029.589 5.76897114 15(1) 14(1) 965.397 952.435 0.00273599 16(1) 1(1) 3505.941 3359.528 0.02018377 16(1) 2(1) 3472.459 3329.886 0.02477368 16(1) 3(1) 3407.700 3287.656 0.01065619 16(1) 4(1) 3045.256 2921.722 0.11608749 16(1) 5(1) 2150.856 2120.795 0.04932626 16(1) 6(1) 1845.330 1796.479 0.02764646 16(1) 7(1) 1833.029 1792.677 0.03139067 16(1) 8(1) 1757.794 1718.665 0.17211383 16(1) 9(1) 1502.672 1479.270 0.40999200 16(1) 10(1) 1398.021 1374.689 0.37032395 16(1) 11(1) 1371.685 1340.062 0.26377080 16(1) 12(1) 1206.174 1164.162 0.28659301 16(1) 13(1) 979.939 963.081 0.59766479 16(1) 14(1) 896.321 880.875 16.30465444 16(1) 15(1) 805.494 794.523 0.03827423 17(1) 1(1) 3455.793 3314.511 0.12210775 17(1) 2(1) 3422.311 3288.456 0.01848152 17(1) 3(1) 3357.551 3245.075 0.02698974 17(1) 4(1) 2995.108 2878.221 0.12766793 17(1) 5(1) 2100.708 2075.039 0.32613850 17(1) 6(1) 1795.182 1756.768 0.53154628 17(1) 7(1) 1782.881 1750.736 13.42742207 17(1) 8(1) 1707.646 1676.378 0.11745315 17(1) 9(1) 1452.524 1430.230 4.25791818 17(1) 10(1) 1347.873 1329.299 0.09374200 17(1) 11(1) 1321.537 1297.778 0.06082334 17(1) 12(1) 1156.025 1125.110 10.17956175 17(1) 13(1) 929.790 921.295 0.44848162 17(1) 14(1) 846.173 842.859 35.16317281 17(1) 15(1) 755.345 753.083 2.11610277 17(1) 16(1) 686.269 684.267 0.37634532 18(1) 1(1) 3190.197 2999.869 0.80020609 18(1) 2(1) 3156.715 2985.442 3.56749398 18(1) 3(1) 3091.956 2939.315 0.41320437 18(1) 4(1) 2729.512 2572.143 0.03750508 18(1) 5(1) 1835.112 1766.859 1.07082928 18(1) 6(1) 1529.586 1440.548 6.15526599 18(1) 7(1) 1517.285 1447.784 5.05743515 18(1) 8(1) 1442.050 1363.152 11.03647043 18(1) 9(1) 1186.928 1128.310 7.65048635 18(1) 10(1) 1082.277 1022.289 14.69706564 18(1) 11(1) 1055.941 990.110 1.38070038 18(1) 12(1) 890.430 808.469 6.38942654 18(1) 13(1) 664.195 612.064 2.20795414 18(1) 14(1) 580.577 531.985 1.86624022 18(1) 15(1) 489.750 444.011 0.52145613 18(1) 16(1) 420.673 368.697 7.38734445 18(1) 17(1) 370.525 339.063 122.33109957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000252 RMS 0.000000098 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. ITU= 0 Eigenvalues --- 0.00019 0.01552 0.04225 0.05349 0.05630 Eigenvalues --- 0.11705 0.12181 0.13255 0.13729 0.15251 Eigenvalues --- 0.22439 0.25035 0.26587 0.29513 0.33440 Eigenvalues --- 0.34190 0.34691 0.85516 Angle between quadratic step and forces= 86.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000927 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 2.85327 0.00000 0.00000 0.00000 0.00000 2.85327 R2 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R3 2.06632 -0.00000 0.00000 -0.00000 -0.00000 2.06632 R4 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R5 3.43420 0.00000 0.00000 -0.00000 -0.00000 3.43420 R6 2.26665 0.00000 0.00000 0.00000 0.00000 2.26666 R7 2.53924 -0.00000 0.00000 -0.00000 -0.00000 2.53924 A1 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A2 1.89471 0.00000 0.00000 -0.00000 -0.00000 1.89471 A3 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95226 A4 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A5 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A6 1.88608 0.00000 0.00000 0.00000 0.00000 1.88608 A7 1.97278 0.00000 0.00000 0.00000 0.00000 1.97278 A8 2.17088 -0.00000 0.00000 -0.00000 -0.00000 2.17088 A9 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A10 1.64562 0.00000 0.00000 0.00000 0.00000 1.64562 D1 2.74627 -0.00000 0.00000 -0.00002 -0.00002 2.74625 D2 -0.41548 -0.00000 0.00000 -0.00002 -0.00002 -0.41550 D3 -1.47104 0.00000 0.00000 -0.00002 -0.00002 -1.47106 D4 1.65040 -0.00000 0.00000 -0.00002 -0.00002 1.65038 D5 0.60852 0.00000 0.00000 -0.00002 -0.00002 0.60850 D6 -2.55323 0.00000 0.00000 -0.00002 -0.00002 -2.55325 D7 3.08364 -0.00000 0.00000 -0.00000 -0.00000 3.08364 D8 -0.03821 0.00000 0.00000 -0.00000 -0.00000 -0.03821 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.628916D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8173 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3437 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5591 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.856 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.7609 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.4506 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.0646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.032 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.3821 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.5754 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.2872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 157.3487 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -23.8062 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -84.2855 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 94.5596 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 34.8647 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -146.2902 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.6796 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -2.1893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728435D+00 0.185150D+01 0.617593D+01 x 0.448106D+00 0.113897D+01 0.379920D+01 y 0.246803D-01 0.627310D-01 0.209248D+00 z -0.573768D+00 -0.145837D+01 -0.486461D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.492132D+02 0.729265D+01 0.811416D+01 aniso 0.224299D+02 0.332377D+01 0.369819D+01 xx 0.592520D+02 0.878024D+01 0.976933D+01 yx -0.402253D-01 -0.596077D-02 -0.663225D-02 yy 0.366906D+02 0.543699D+01 0.604947D+01 zx 0.598423D+01 0.886771D+00 0.986666D+00 zy -0.837565D-01 -0.124114D-01 -0.138096D-01 zz 0.516970D+02 0.766071D+01 0.852369D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 1.75522187 -0.09667212 -2.24743826 16 5.07319203 -0.10534777 -1.36157570 1 5.90631916 -0.34274169 -3.74847522 8 1.06783389 -0.19952383 -4.40490069 1 -1.82002499 0.75038430 -0.59970275 1 -0.27351230 -1.92331232 0.70407824 1 0.77785334 1.13685391 1.53247425 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728435D+00 0.185150D+01 0.617593D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.728435D+00 0.185150D+01 0.617593D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.492132D+02 0.729265D+01 0.811416D+01 aniso 0.224299D+02 0.332377D+01 0.369819D+01 xx 0.621959D+02 0.921648D+01 0.102547D+02 yx -0.139169D+00 -0.206228D-01 -0.229459D-01 yy 0.367015D+02 0.543860D+01 0.605126D+01 zx 0.221512D+01 0.328247D+00 0.365225D+00 zy 0.341490D+00 0.506036D-01 0.563041D-01 zz 0.487423D+02 0.722286D+01 0.803652D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-37\Freq\RB3LYP\6-311+G(2d,p)\C2H4O1S1\ESSELMAN\04-J un-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H4OS thioacetic acid C1\\0,1\C,0.,0.,0.\C,0.,0.,1.50 9883453\S,1.6724388235,0.,2.2208938523\H,1.2415126593,0.0776075492,3.4 912609222\O,-0.9897024098,0.0199512814,2.1872316438\H,-0.9498294297,-0 .3963545039,-0.3559593024\H,0.1032344743,1.0314305117,-0.3480256229\H, 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A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 2 hours 1 minutes 21.1 seconds. Elapsed time: 0 days 0 hours 7 minutes 50.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 4 07:15:37 2025.