Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/310/Gau-223911.inp" -scrdir="/scratch/webmo-77271/310/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 223912. 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; --------------------------------- C2H6OS 1-mercaptoethanol isomer 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 S 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52167 B2 1.40914 B3 0.96613 B4 1.85915 B5 1.34383 B6 1.08853 B7 1.09137 B8 1.09336 B9 1.09127 A1 113.01304 A2 108.55768 A3 108.09295 A4 95.71223 A5 110.64432 A6 109.049 A7 110.9763 A8 111.14979 D1 -65.5082 D2 -124.88982 D3 -176.57935 D4 117.62245 D5 -54.62809 D6 64.73061 D7 -174.62405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 estimate D2E/DX2 ! ! R2 R(1,8) 1.0914 estimate D2E/DX2 ! ! R3 R(1,9) 1.0934 estimate D2E/DX2 ! ! R4 R(1,10) 1.0913 estimate D2E/DX2 ! ! R5 R(2,3) 1.4091 estimate D2E/DX2 ! ! R6 R(2,5) 1.8591 estimate D2E/DX2 ! ! R7 R(2,7) 1.0885 estimate D2E/DX2 ! ! R8 R(3,4) 0.9661 estimate D2E/DX2 ! ! R9 R(5,6) 1.3438 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.049 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.9763 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1498 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.4139 estimate D2E/DX2 ! ! A5 A(8,1,10) 108.8427 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.3439 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.013 estimate D2E/DX2 ! ! A8 A(1,2,5) 108.0929 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.6443 estimate D2E/DX2 ! ! A10 A(3,2,5) 112.2739 estimate D2E/DX2 ! ! A11 A(3,2,7) 105.1597 estimate D2E/DX2 ! ! A12 A(5,2,7) 107.522 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.5577 estimate D2E/DX2 ! ! A14 A(2,5,6) 95.7122 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -54.6281 estimate D2E/DX2 ! ! D2 D(8,1,2,5) -179.5179 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 62.9944 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 64.7306 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -60.1592 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -177.6469 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -174.6241 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 60.4861 estimate D2E/DX2 ! ! D9 D(10,1,2,7) -57.0016 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -65.5082 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 57.0797 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 173.6987 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -176.5793 estimate D2E/DX2 ! ! D14 D(3,2,5,6) 58.0923 estimate D2E/DX2 ! ! D15 D(7,2,5,6) -57.1005 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 1.521671 3 8 0 1.296991 0.000000 2.072560 4 1 0 1.728440 -0.833486 1.843287 5 16 0 -1.010850 -1.449569 2.099047 6 1 0 -0.911908 -1.168204 3.409360 7 1 0 -0.472284 0.902534 1.905451 8 1 0 0.597177 0.841183 -0.356197 9 1 0 0.435796 -0.923209 -0.391402 10 1 0 -1.013286 0.095355 -0.393738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521671 0.000000 3 O 2.444931 1.409136 0.000000 4 H 2.660810 1.945673 0.966133 0.000000 5 S 2.743915 1.859148 2.725451 2.819341 0.000000 6 H 3.717527 2.399926 2.833896 3.088051 1.343829 7 H 2.160640 1.088534 1.993195 2.803715 2.420728 8 H 1.091369 2.142569 2.663867 2.986972 3.723107 9 H 1.093357 2.168428 2.768588 2.583179 2.927828 10 H 1.091270 2.169017 3.380695 3.658427 2.932708 6 7 8 9 10 6 H 0.000000 7 H 2.596722 0.000000 8 H 4.527073 2.502512 0.000000 9 H 4.040064 3.071397 1.772107 0.000000 10 H 4.008792 2.496096 1.775179 1.771247 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251616 -1.093066 -0.087984 2 6 0 -0.434949 0.098021 0.391443 3 8 0 -0.927398 1.330267 -0.082611 4 1 0 -0.824661 1.353481 -1.042986 5 16 0 1.337787 -0.185297 -0.091847 6 1 0 1.816177 0.922992 0.498674 7 1 0 -0.470374 0.175812 1.476616 8 1 0 -2.298112 -0.938675 0.180522 9 1 0 -1.186006 -1.200941 -1.174026 10 1 0 -0.903041 -2.019785 0.370882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4635143 4.5224754 3.2253095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3329009129 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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=83432991. 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) = -553.320402347 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0022 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.84744 -19.14301 -10.26550 -10.17853 -7.93439 Alpha occ. eigenvalues -- -5.89803 -5.89463 -5.88849 -1.04904 -0.79334 Alpha occ. eigenvalues -- -0.71865 -0.62946 -0.51088 -0.48575 -0.44711 Alpha occ. eigenvalues -- -0.40909 -0.39596 -0.38270 -0.33578 -0.29676 Alpha occ. eigenvalues -- -0.25230 Alpha virt. eigenvalues -- -0.01205 0.01115 0.01716 0.02381 0.03504 Alpha virt. eigenvalues -- 0.05119 0.06451 0.06865 0.07203 0.07896 Alpha virt. eigenvalues -- 0.09980 0.10626 0.12190 0.13586 0.15259 Alpha virt. eigenvalues -- 0.17134 0.18182 0.19002 0.20089 0.21454 Alpha virt. eigenvalues -- 0.22789 0.23685 0.26925 0.28251 0.30110 Alpha virt. eigenvalues -- 0.31987 0.32672 0.33656 0.35588 0.38632 Alpha virt. eigenvalues -- 0.39168 0.41602 0.44256 0.45160 0.49867 Alpha virt. eigenvalues -- 0.52018 0.54685 0.55546 0.57876 0.58853 Alpha virt. eigenvalues -- 0.60295 0.63248 0.66319 0.68906 0.73439 Alpha virt. eigenvalues -- 0.77751 0.78736 0.84181 0.85891 0.91152 Alpha virt. eigenvalues -- 0.95046 0.99939 1.00820 1.06318 1.07433 Alpha virt. eigenvalues -- 1.13243 1.15013 1.19710 1.22227 1.27351 Alpha virt. eigenvalues -- 1.33467 1.39926 1.44261 1.47001 1.48844 Alpha virt. eigenvalues -- 1.56042 1.57557 1.66037 1.70342 1.73863 Alpha virt. eigenvalues -- 1.74381 1.78223 1.80331 1.88431 1.94720 Alpha virt. eigenvalues -- 1.99359 2.01199 2.09071 2.09994 2.14878 Alpha virt. eigenvalues -- 2.16285 2.20335 2.21075 2.25129 2.27819 Alpha virt. eigenvalues -- 2.31564 2.33339 2.38368 2.39667 2.42327 Alpha virt. eigenvalues -- 2.43971 2.48288 2.60764 2.64522 2.67917 Alpha virt. eigenvalues -- 2.71215 2.77511 2.80929 2.91880 3.09852 Alpha virt. eigenvalues -- 3.22841 3.26035 3.31050 3.34465 3.37807 Alpha virt. eigenvalues -- 3.41627 3.47322 3.51668 3.53935 3.58622 Alpha virt. eigenvalues -- 3.77362 3.94149 4.20442 4.21272 4.41231 Alpha virt. eigenvalues -- 5.05137 5.37914 5.74404 6.85885 6.96294 Alpha virt. eigenvalues -- 6.99912 7.13084 7.30017 7.95600 17.33584 Alpha virt. eigenvalues -- 17.39223 17.59514 23.81088 23.97591 49.93939 Alpha virt. eigenvalues -- 189.12024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207974 0.083722 -0.006562 -0.004341 0.095031 0.019187 2 C 0.083722 5.021714 0.136371 0.037472 0.078145 -0.035870 3 O -0.006562 0.136371 8.152467 0.232446 -0.044203 0.002565 4 H -0.004341 0.037472 0.232446 0.479587 -0.018003 -0.001770 5 S 0.095031 0.078145 -0.044203 -0.018003 15.894773 0.286183 6 H 0.019187 -0.035870 0.002565 -0.001770 0.286183 0.632055 7 H -0.070106 0.492646 -0.084493 0.010813 -0.061954 -0.005365 8 H 0.408752 -0.043227 0.001017 -0.001834 0.010314 -0.000257 9 H 0.409032 -0.016980 -0.010137 0.003847 -0.017577 0.000100 10 H 0.415235 -0.033517 0.007671 -0.000448 -0.008563 0.000104 7 8 9 10 1 C -0.070106 0.408752 0.409032 0.415235 2 C 0.492646 -0.043227 -0.016980 -0.033517 3 O -0.084493 0.001017 -0.010137 0.007671 4 H 0.010813 -0.001834 0.003847 -0.000448 5 S -0.061954 0.010314 -0.017577 -0.008563 6 H -0.005365 -0.000257 0.000100 0.000104 7 H 0.610742 -0.007434 0.006705 -0.003722 8 H -0.007434 0.549991 -0.028259 -0.025664 9 H 0.006705 -0.028259 0.554680 -0.029666 10 H -0.003722 -0.025664 -0.029666 0.541207 Mulliken charges: 1 1 C -0.557925 2 C 0.279526 3 O -0.387142 4 H 0.262229 5 S -0.214147 6 H 0.103070 7 H 0.112168 8 H 0.136601 9 H 0.128256 10 H 0.137363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155705 2 C 0.391695 3 O -0.124912 5 S -0.111077 Electronic spatial extent (au): = 413.8753 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6352 Y= -0.4649 Z= -0.2050 Tot= 0.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1299 YY= -34.7255 ZZ= -31.4017 XY= 3.8031 XZ= 1.6190 YZ= -0.9347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7109 YY= -1.3064 ZZ= 2.0173 XY= 3.8031 XZ= 1.6190 YZ= -0.9347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1598 YYY= 1.2615 ZZZ= -0.5917 XYY= 1.3462 XXY= 3.3042 XXZ= 0.4488 XZZ= -5.1527 YZZ= 5.0187 YYZ= -3.0137 XYZ= 3.7025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4488 YYYY= -183.9928 ZZZZ= -63.1446 XXXY= 8.5693 XXXZ= 0.8225 YYYX= 1.7657 YYYZ= -6.7878 ZZZX= 4.1653 ZZZY= -2.1692 XXYY= -86.7415 XXZZ= -65.8150 YYZZ= -36.8408 XXYZ= 1.1758 YYXZ= 3.5511 ZZXY= -2.9327 N-N= 1.703329009129D+02 E-N=-1.650560859161D+03 KE= 5.521102306615D+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 0.000018304 -0.000008263 0.000006196 2 6 -0.000022882 -0.000017043 -0.000001392 3 8 0.000013088 0.000014938 0.000000016 4 1 -0.000007638 -0.000005075 0.000003024 5 16 0.000010459 0.000002229 -0.000000041 6 1 -0.000002874 -0.000001977 0.000000691 7 1 0.000000738 0.000001812 -0.000003883 8 1 0.000001119 0.000002208 -0.000004332 9 1 -0.000007317 0.000001395 -0.000004538 10 1 -0.000002997 0.000009777 0.000004260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022882 RMS 0.000008396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011640 RMS 0.000004986 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 0.00479 0.01571 0.05446 0.05601 Eigenvalues --- 0.05745 0.05815 0.09313 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18953 0.20884 Eigenvalues --- 0.21961 0.26118 0.30206 0.34428 0.34655 Eigenvalues --- 0.34666 0.34983 0.44139 0.54175 RFO step: Lambda=-3.02691917D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032082 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87554 -0.00000 0.00000 -0.00000 -0.00000 2.87554 R2 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R3 2.06614 -0.00000 0.00000 -0.00001 -0.00001 2.06614 R4 2.06220 0.00000 0.00000 0.00001 0.00001 2.06221 R5 2.66288 0.00001 0.00000 0.00001 0.00001 2.66289 R6 3.51328 -0.00000 0.00000 -0.00002 -0.00002 3.51326 R7 2.05703 -0.00000 0.00000 -0.00000 -0.00000 2.05703 R8 1.82573 0.00000 0.00000 0.00000 0.00000 1.82573 R9 2.53947 0.00000 0.00000 0.00000 0.00000 2.53947 A1 1.90326 0.00000 0.00000 0.00003 0.00003 1.90329 A2 1.93690 0.00001 0.00000 0.00009 0.00009 1.93699 A3 1.93993 -0.00001 0.00000 -0.00009 -0.00009 1.93984 A4 1.89218 -0.00000 0.00000 0.00002 0.00002 1.89220 A5 1.89966 -0.00000 0.00000 -0.00005 -0.00005 1.89961 A6 1.89096 0.00000 0.00000 0.00001 0.00001 1.89097 A7 1.97245 0.00000 0.00000 -0.00000 -0.00000 1.97245 A8 1.88658 0.00000 0.00000 0.00004 0.00004 1.88662 A9 1.93111 -0.00001 0.00000 -0.00006 -0.00006 1.93104 A10 1.95955 -0.00000 0.00000 -0.00000 -0.00000 1.95955 A11 1.83538 -0.00000 0.00000 -0.00003 -0.00003 1.83535 A12 1.87661 0.00000 0.00000 0.00007 0.00007 1.87668 A13 1.89469 -0.00001 0.00000 -0.00007 -0.00007 1.89462 A14 1.67049 0.00001 0.00000 0.00005 0.00005 1.67054 D1 -0.95344 0.00000 0.00000 0.00063 0.00063 -0.95281 D2 -3.13318 0.00000 0.00000 0.00061 0.00061 -3.13257 D3 1.09946 -0.00000 0.00000 0.00054 0.00054 1.10000 D4 1.12976 0.00001 0.00000 0.00073 0.00073 1.13049 D5 -1.04998 0.00001 0.00000 0.00071 0.00071 -1.04927 D6 -3.10052 0.00000 0.00000 0.00064 0.00064 -3.09988 D7 -3.04776 0.00001 0.00000 0.00074 0.00074 -3.04703 D8 1.05568 0.00001 0.00000 0.00071 0.00071 1.05640 D9 -0.99487 0.00000 0.00000 0.00065 0.00065 -0.99422 D10 -1.14333 -0.00001 0.00000 -0.00031 -0.00031 -1.14365 D11 0.99623 -0.00000 0.00000 -0.00027 -0.00027 0.99596 D12 3.03161 -0.00000 0.00000 -0.00021 -0.00021 3.03140 D13 -3.08189 0.00000 0.00000 0.00043 0.00043 -3.08146 D14 1.01390 0.00000 0.00000 0.00040 0.00040 1.01431 D15 -0.99659 -0.00000 0.00000 0.00041 0.00041 -0.99618 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000935 0.000006 NO RMS Displacement 0.000321 0.000004 NO Predicted change in Energy=-1.513459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 -0.000023 -0.000011 2 6 0 0.000012 -0.000067 1.521657 3 8 0 1.297015 0.000230 2.072536 4 1 0 1.728505 -0.833285 1.843442 5 16 0 -1.010502 -1.449846 2.099061 6 1 0 -0.912094 -1.168193 3.409353 7 1 0 -0.472419 0.902406 1.905400 8 1 0 0.597505 0.840932 -0.356219 9 1 0 0.435328 -0.923400 -0.391531 10 1 0 -1.013277 0.095850 -0.393648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521669 0.000000 3 O 2.444932 1.409143 0.000000 4 H 2.660895 1.945633 0.966134 0.000000 5 S 2.743941 1.859138 2.725446 2.819157 0.000000 6 H 3.717567 2.399969 2.834158 3.088204 1.343829 7 H 2.160591 1.088534 1.993176 2.803663 2.420770 8 H 1.091374 2.142592 2.663634 2.986749 3.723138 9 H 1.093353 2.168487 2.768975 2.583705 2.927562 10 H 1.091274 2.168951 3.380629 3.658583 2.933050 6 7 8 9 10 6 H 0.000000 7 H 2.596646 0.000000 8 H 4.527141 2.502686 0.000000 9 H 4.040072 3.071394 1.772122 0.000000 10 H 4.008847 2.495733 1.775153 1.771251 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251665 -1.093034 -0.087983 2 6 0 -0.434943 0.098022 0.391418 3 8 0 -0.927377 1.330290 -0.082619 4 1 0 -0.824386 1.353556 -1.042965 5 16 0 1.337781 -0.185307 -0.091870 6 1 0 1.816324 0.922673 0.499108 7 1 0 -0.470440 0.175806 1.476589 8 1 0 -2.298261 -0.938336 0.179979 9 1 0 -1.185559 -1.201426 -1.173940 10 1 0 -0.903511 -2.019617 0.371487 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4635177 4.5224289 3.2252973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3326658298 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000012 0.000016 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402369 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0022 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 0.000003231 -0.000005209 -0.000000046 2 6 -0.000013891 -0.000002869 0.000000594 3 8 0.000013202 0.000003176 -0.000000711 4 1 -0.000000896 -0.000003358 0.000005923 5 16 0.000007009 0.000006695 -0.000004683 6 1 0.000000039 -0.000000995 -0.000000018 7 1 -0.000004927 -0.000000804 -0.000000647 8 1 0.000001308 -0.000000760 0.000002178 9 1 -0.000003252 0.000000342 -0.000003150 10 1 -0.000001822 0.000003783 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013891 RMS 0.000004687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013425 RMS 0.000003515 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.25D-08 DEPred=-1.51D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.18D-03 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00231 0.00266 0.01415 0.05534 0.05575 Eigenvalues --- 0.05732 0.06037 0.09245 0.15567 0.16000 Eigenvalues --- 0.16000 0.16000 0.17061 0.18871 0.21080 Eigenvalues --- 0.22411 0.26119 0.30226 0.34430 0.34646 Eigenvalues --- 0.34729 0.35002 0.44417 0.54180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.36163940D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15672 -1.15672 Iteration 1 RMS(Cart)= 0.00047290 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87554 0.00000 -0.00001 0.00001 0.00000 2.87554 R2 2.06240 -0.00000 0.00001 -0.00001 0.00000 2.06240 R3 2.06614 -0.00000 -0.00001 0.00000 -0.00001 2.06613 R4 2.06221 0.00000 0.00001 0.00001 0.00001 2.06222 R5 2.66289 0.00001 0.00002 0.00004 0.00006 2.66296 R6 3.51326 -0.00001 -0.00002 -0.00007 -0.00009 3.51317 R7 2.05703 0.00000 -0.00000 0.00001 0.00001 2.05704 R8 1.82573 0.00000 0.00000 0.00000 0.00000 1.82573 R9 2.53947 -0.00000 0.00000 -0.00000 0.00000 2.53947 A1 1.90329 -0.00000 0.00003 -0.00007 -0.00003 1.90326 A2 1.93699 0.00001 0.00010 0.00002 0.00012 1.93711 A3 1.93984 -0.00000 -0.00011 0.00003 -0.00008 1.93976 A4 1.89220 -0.00000 0.00002 -0.00000 0.00002 1.89222 A5 1.89961 0.00000 -0.00006 0.00002 -0.00004 1.89957 A6 1.89097 -0.00000 0.00001 -0.00000 0.00000 1.89097 A7 1.97245 0.00000 -0.00000 0.00003 0.00003 1.97247 A8 1.88662 -0.00000 0.00004 -0.00005 -0.00001 1.88661 A9 1.93104 -0.00000 -0.00007 0.00001 -0.00006 1.93098 A10 1.95955 -0.00000 -0.00000 -0.00001 -0.00002 1.95953 A11 1.83535 0.00000 -0.00004 0.00006 0.00002 1.83537 A12 1.87668 0.00000 0.00008 -0.00004 0.00004 1.87671 A13 1.89462 0.00000 -0.00008 0.00008 -0.00000 1.89462 A14 1.67054 0.00000 0.00006 -0.00002 0.00004 1.67058 D1 -0.95281 -0.00000 0.00073 0.00010 0.00083 -0.95198 D2 -3.13257 0.00000 0.00071 0.00013 0.00084 -3.13173 D3 1.10000 0.00000 0.00063 0.00020 0.00083 1.10084 D4 1.13049 0.00000 0.00085 0.00006 0.00091 1.13140 D5 -1.04927 0.00000 0.00082 0.00010 0.00092 -1.04835 D6 -3.09988 0.00000 0.00074 0.00017 0.00091 -3.09897 D7 -3.04703 0.00000 0.00085 0.00010 0.00095 -3.04608 D8 1.05640 0.00000 0.00083 0.00013 0.00095 1.05735 D9 -0.99422 0.00000 0.00075 0.00020 0.00095 -0.99327 D10 -1.14365 -0.00000 -0.00036 -0.00019 -0.00056 -1.14420 D11 0.99596 -0.00000 -0.00031 -0.00025 -0.00056 0.99540 D12 3.03140 -0.00000 -0.00024 -0.00027 -0.00051 3.03089 D13 -3.08146 0.00000 0.00049 -0.00075 -0.00026 -3.08172 D14 1.01431 -0.00000 0.00047 -0.00074 -0.00027 1.01403 D15 -0.99618 -0.00000 0.00047 -0.00078 -0.00031 -0.99650 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001333 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-1.180819D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000019 -0.000057 -0.000067 2 6 0 -0.000056 -0.000042 1.521602 3 8 0 1.296944 0.000544 2.072569 4 1 0 1.728437 -0.833104 1.843958 5 16 0 -1.010254 -1.449981 2.099003 6 1 0 -0.911696 -1.168495 3.409319 7 1 0 -0.472699 0.902371 1.905233 8 1 0 0.598026 0.840521 -0.356255 9 1 0 0.434646 -0.923709 -0.391664 10 1 0 -1.013253 0.096555 -0.393660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521669 0.000000 3 O 2.444981 1.409175 0.000000 4 H 2.661194 1.945660 0.966135 0.000000 5 S 2.743893 1.859090 2.725415 2.818868 0.000000 6 H 3.717569 2.399968 2.834016 3.087579 1.343829 7 H 2.160549 1.088537 1.993221 2.803681 2.420759 8 H 1.091375 2.142568 2.663313 2.986601 3.723071 9 H 1.093350 2.168574 2.769521 2.584591 2.927135 10 H 1.091280 2.168900 3.380609 3.658970 2.933454 6 7 8 9 10 6 H 0.000000 7 H 2.596821 0.000000 8 H 4.527136 2.502919 0.000000 9 H 4.039806 3.071413 1.772133 0.000000 10 H 4.009154 2.495285 1.775135 1.771257 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251689 -1.093011 -0.088038 2 6 0 -0.434944 0.098012 0.391410 3 8 0 -0.927309 1.330351 -0.082607 4 1 0 -0.823824 1.353850 -1.042897 5 16 0 1.337734 -0.185361 -0.091838 6 1 0 1.816300 0.922752 0.498870 7 1 0 -0.470508 0.175718 1.476587 8 1 0 -2.298413 -0.937862 0.179164 9 1 0 -1.184895 -1.202041 -1.173886 10 1 0 -0.904131 -2.019445 0.372198 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631311 4.5226772 3.2253503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3334482652 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000013 0.000027 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402379 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0022 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 -0.000004525 0.000002520 -0.000004761 2 6 0.000001184 -0.000000072 0.000002185 3 8 0.000001042 -0.000000726 -0.000003689 4 1 -0.000001801 -0.000001170 0.000002516 5 16 0.000003508 -0.000001295 -0.000002625 6 1 -0.000002262 0.000002823 0.000000138 7 1 0.000001306 -0.000000887 0.000002688 8 1 0.000000219 -0.000000065 0.000002628 9 1 0.000001022 0.000000581 0.000001998 10 1 0.000000306 -0.000001707 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004761 RMS 0.000002176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003201 RMS 0.000001613 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.91D-09 DEPred=-1.18D-08 R= 8.40D-01 Trust test= 8.40D-01 RLast= 2.91D-03 DXMaxT set to 1.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00162 0.00432 0.01336 0.05535 0.05581 Eigenvalues --- 0.05780 0.06074 0.09271 0.15679 0.16000 Eigenvalues --- 0.16000 0.16144 0.17151 0.18844 0.21075 Eigenvalues --- 0.22377 0.26120 0.30237 0.34425 0.34647 Eigenvalues --- 0.34739 0.35002 0.44422 0.54182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.33213936D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.45724 1.26938 -0.72662 Iteration 1 RMS(Cart)= 0.00014876 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87554 0.00000 -0.00000 0.00001 0.00000 2.87554 R2 2.06240 -0.00000 0.00001 -0.00001 -0.00000 2.06240 R3 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R4 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R5 2.66296 -0.00000 -0.00002 0.00002 0.00000 2.66296 R6 3.51317 -0.00000 0.00003 -0.00004 -0.00001 3.51316 R7 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R8 1.82573 -0.00000 -0.00000 0.00000 -0.00000 1.82573 R9 2.53947 0.00000 0.00000 0.00000 0.00000 2.53947 A1 1.90326 -0.00000 0.00004 -0.00005 -0.00001 1.90325 A2 1.93711 -0.00000 -0.00000 -0.00000 -0.00001 1.93711 A3 1.93976 0.00000 -0.00002 0.00003 0.00001 1.93977 A4 1.89222 0.00000 0.00000 -0.00000 0.00000 1.89222 A5 1.89957 0.00000 -0.00002 0.00002 0.00001 1.89958 A6 1.89097 0.00000 0.00000 -0.00000 0.00000 1.89097 A7 1.97247 0.00000 -0.00002 0.00002 0.00000 1.97248 A8 1.88661 -0.00000 0.00003 -0.00004 -0.00000 1.88660 A9 1.93098 0.00000 -0.00001 0.00002 0.00000 1.93098 A10 1.95953 -0.00000 0.00001 -0.00001 -0.00000 1.95953 A11 1.83537 -0.00000 -0.00004 0.00004 0.00000 1.83537 A12 1.87671 -0.00000 0.00003 -0.00003 -0.00000 1.87671 A13 1.89462 -0.00000 -0.00005 0.00005 0.00000 1.89462 A14 1.67058 -0.00000 0.00002 -0.00002 -0.00001 1.67057 D1 -0.95198 -0.00000 0.00001 -0.00005 -0.00004 -0.95201 D2 -3.13173 0.00000 -0.00001 -0.00002 -0.00003 -3.13176 D3 1.10084 0.00000 -0.00006 0.00003 -0.00003 1.10081 D4 1.13140 -0.00000 0.00004 -0.00008 -0.00005 1.13136 D5 -1.04835 -0.00000 0.00002 -0.00006 -0.00004 -1.04839 D6 -3.09897 -0.00000 -0.00003 -0.00001 -0.00004 -3.09901 D7 -3.04608 -0.00000 0.00002 -0.00006 -0.00004 -3.04612 D8 1.05735 -0.00000 0.00000 -0.00004 -0.00004 1.05731 D9 -0.99327 -0.00000 -0.00004 0.00001 -0.00004 -0.99330 D10 -1.14420 -0.00000 0.00007 -0.00013 -0.00006 -1.14426 D11 0.99540 -0.00000 0.00011 -0.00017 -0.00006 0.99534 D12 3.03089 -0.00000 0.00012 -0.00019 -0.00006 3.03083 D13 -3.08172 0.00000 0.00045 0.00001 0.00046 -3.08126 D14 1.01403 0.00000 0.00044 0.00002 0.00046 1.01450 D15 -0.99650 0.00000 0.00047 -0.00000 0.00046 -0.99604 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000587 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-3.271434D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000052 -0.000057 2 6 0 0.000003 -0.000087 1.521613 3 8 0 1.297030 0.000523 2.072520 4 1 0 1.728521 -0.833124 1.843905 5 16 0 -1.010110 -1.450082 2.099007 6 1 0 -0.912007 -1.168287 3.409292 7 1 0 -0.472657 0.902293 1.905300 8 1 0 0.597937 0.840582 -0.356236 9 1 0 0.434685 -0.923659 -0.391699 10 1 0 -1.013291 0.096495 -0.393607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521670 0.000000 3 O 2.444985 1.409176 0.000000 4 H 2.661223 1.945661 0.966135 0.000000 5 S 2.743886 1.859085 2.725408 2.818832 0.000000 6 H 3.717544 2.399956 2.834241 3.087906 1.343830 7 H 2.160552 1.088537 1.993225 2.803681 2.420753 8 H 1.091374 2.142560 2.663322 2.986658 3.723060 9 H 1.093350 2.168570 2.769499 2.584595 2.927144 10 H 1.091280 2.168908 3.380618 3.658987 2.933435 6 7 8 9 10 6 H 0.000000 7 H 2.596598 0.000000 8 H 4.527106 2.502903 0.000000 9 H 4.039921 3.071413 1.772133 0.000000 10 H 4.008987 2.495310 1.775139 1.771258 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251672 -1.093028 -0.088014 2 6 0 -0.434941 0.098017 0.391406 3 8 0 -0.927331 1.330343 -0.082620 4 1 0 -0.823813 1.353853 -1.042906 5 16 0 1.337727 -0.185334 -0.091873 6 1 0 1.816370 0.922479 0.499338 7 1 0 -0.470481 0.175736 1.476583 8 1 0 -2.298386 -0.937899 0.179238 9 1 0 -1.184925 -1.202038 -1.173866 10 1 0 -0.904072 -2.019461 0.372192 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631190 4.5226720 3.2253695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3335344943 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000002 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402382 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0022 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 -0.000002875 0.000003645 -0.000003825 2 6 -0.000001069 -0.000002930 0.000001299 3 8 0.000001864 0.000001551 -0.000004316 4 1 -0.000002150 -0.000000829 0.000003023 5 16 0.000000492 0.000002124 -0.000000594 6 1 -0.000000494 -0.000000837 0.000000329 7 1 0.000000808 -0.000001109 0.000001966 8 1 0.000001061 -0.000000537 0.000001019 9 1 0.000001282 0.000000234 0.000001049 10 1 0.000001081 -0.000001312 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004316 RMS 0.000001885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002440 RMS 0.000001116 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.52D-09 DEPred=-3.27D-09 R= 7.70D-01 Trust test= 7.70D-01 RLast= 8.17D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00245 0.00584 0.01266 0.05554 0.05610 Eigenvalues --- 0.05792 0.06057 0.09308 0.15684 0.15958 Eigenvalues --- 0.16000 0.16370 0.17157 0.19085 0.21167 Eigenvalues --- 0.22434 0.26118 0.30234 0.34437 0.34684 Eigenvalues --- 0.34744 0.35007 0.44408 0.54196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.86743113D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.18818 -0.17167 -0.01651 0.00000 Iteration 1 RMS(Cart)= 0.00004213 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 2.87554 0.00000 0.00000 0.00001 0.00001 2.87555 R2 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R3 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R4 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R5 2.66296 -0.00000 0.00000 -0.00000 0.00000 2.66296 R6 3.51316 -0.00000 -0.00000 -0.00001 -0.00001 3.51315 R7 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R8 1.82573 -0.00000 0.00000 -0.00000 -0.00000 1.82573 R9 2.53947 0.00000 0.00000 0.00000 0.00000 2.53947 A1 1.90325 -0.00000 -0.00000 -0.00000 -0.00001 1.90324 A2 1.93711 -0.00000 0.00000 -0.00001 -0.00001 1.93710 A3 1.93977 0.00000 0.00000 0.00001 0.00001 1.93978 A4 1.89222 0.00000 0.00000 -0.00001 -0.00001 1.89222 A5 1.89958 0.00000 0.00000 0.00001 0.00001 1.89960 A6 1.89097 0.00000 0.00000 0.00000 0.00000 1.89097 A7 1.97248 -0.00000 0.00000 -0.00001 -0.00001 1.97247 A8 1.88660 0.00000 -0.00000 0.00001 0.00001 1.88661 A9 1.93098 0.00000 -0.00000 0.00001 0.00001 1.93099 A10 1.95953 0.00000 -0.00000 0.00000 0.00000 1.95953 A11 1.83537 -0.00000 0.00000 -0.00001 -0.00001 1.83536 A12 1.87671 -0.00000 0.00000 -0.00000 -0.00000 1.87671 A13 1.89462 -0.00000 0.00000 -0.00001 -0.00001 1.89461 A14 1.67057 0.00000 -0.00000 0.00002 0.00002 1.67059 D1 -0.95201 0.00000 0.00001 -0.00001 -0.00000 -0.95202 D2 -3.13176 0.00000 0.00001 -0.00002 -0.00001 -3.13177 D3 1.10081 0.00000 0.00001 -0.00003 -0.00002 1.10079 D4 1.13136 -0.00000 0.00001 -0.00003 -0.00002 1.13133 D5 -1.04839 -0.00000 0.00001 -0.00004 -0.00003 -1.04842 D6 -3.09901 -0.00000 0.00001 -0.00005 -0.00004 -3.09904 D7 -3.04612 -0.00000 0.00001 -0.00003 -0.00002 -3.04615 D8 1.05731 -0.00000 0.00001 -0.00004 -0.00003 1.05728 D9 -0.99330 -0.00000 0.00001 -0.00005 -0.00004 -0.99334 D10 -1.14426 -0.00000 -0.00002 -0.00016 -0.00018 -1.14444 D11 0.99534 -0.00000 -0.00002 -0.00015 -0.00017 0.99517 D12 3.03083 -0.00000 -0.00002 -0.00016 -0.00018 3.03065 D13 -3.08126 -0.00000 0.00008 -0.00003 0.00005 -3.08121 D14 1.01450 -0.00000 0.00008 -0.00003 0.00005 1.01455 D15 -0.99604 0.00000 0.00008 -0.00002 0.00006 -0.99597 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.700926D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000045 -0.000041 -0.000072 2 6 0 0.000013 -0.000089 1.521602 3 8 0 1.297052 0.000534 2.072481 4 1 0 1.728482 -0.833176 1.843983 5 16 0 -1.010076 -1.450086 2.099012 6 1 0 -0.912017 -1.168272 3.409297 7 1 0 -0.472639 0.902285 1.905310 8 1 0 0.597908 0.840608 -0.356244 9 1 0 0.434705 -0.923633 -0.391715 10 1 0 -1.013306 0.096473 -0.393616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521674 0.000000 3 O 2.444982 1.409176 0.000000 4 H 2.661289 1.945654 0.966134 0.000000 5 S 2.743893 1.859079 2.725407 2.818744 0.000000 6 H 3.717560 2.399968 2.834285 3.087836 1.343831 7 H 2.160560 1.088536 1.993216 2.803663 2.420746 8 H 1.091374 2.142557 2.663312 2.986762 3.723060 9 H 1.093350 2.168564 2.769474 2.584645 2.927160 10 H 1.091279 2.168916 3.380620 3.659030 2.933436 6 7 8 9 10 6 H 0.000000 7 H 2.596582 0.000000 8 H 4.527115 2.502899 0.000000 9 H 4.039950 3.071412 1.772129 0.000000 10 H 4.008988 2.495338 1.775147 1.771258 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251689 -1.093020 -0.088014 2 6 0 -0.434938 0.098017 0.391403 3 8 0 -0.927327 1.330345 -0.082622 4 1 0 -0.823663 1.353910 -1.042889 5 16 0 1.337723 -0.185343 -0.091874 6 1 0 1.816401 0.922429 0.499387 7 1 0 -0.470475 0.175749 1.476578 8 1 0 -2.298396 -0.937875 0.179254 9 1 0 -1.184964 -1.202003 -1.173870 10 1 0 -0.904088 -2.019465 0.372164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631353 4.5226713 3.2253705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3336243595 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402383 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0022 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 -0.000001470 0.000001720 -0.000001149 2 6 -0.000001810 -0.000000109 0.000001596 3 8 0.000002294 0.000000016 -0.000002927 4 1 -0.000000349 -0.000001206 0.000002222 5 16 -0.000000040 0.000000918 -0.000001143 6 1 0.000000093 -0.000000251 -0.000000192 7 1 -0.000000696 -0.000000241 0.000000667 8 1 0.000000370 -0.000000329 0.000000660 9 1 0.000001016 -0.000000006 0.000000341 10 1 0.000000591 -0.000000513 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001626 RMS 0.000000706 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.18D-09 DEPred=-6.70D-10 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.31D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00259 0.00382 0.00820 0.05539 0.05624 Eigenvalues --- 0.05795 0.06140 0.09605 0.15589 0.15973 Eigenvalues --- 0.16272 0.16354 0.17688 0.19008 0.20934 Eigenvalues --- 0.22485 0.26135 0.30346 0.34463 0.34638 Eigenvalues --- 0.34748 0.35138 0.45353 0.54435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.83017996D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58750918D-03 Quartic linear search produced a step of 0.37323. Iteration 1 RMS(Cart)= 0.00003583 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 2.87555 0.00000 0.00000 -0.00000 0.00000 2.87555 R2 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R3 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R4 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R5 2.66296 0.00000 0.00000 0.00000 0.00000 2.66296 R6 3.51315 -0.00000 -0.00000 -0.00000 -0.00001 3.51314 R7 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R8 1.82573 0.00000 -0.00000 0.00000 0.00000 1.82573 R9 2.53947 -0.00000 0.00000 -0.00000 0.00000 2.53947 A1 1.90324 -0.00000 -0.00000 -0.00000 -0.00001 1.90324 A2 1.93710 -0.00000 -0.00000 -0.00001 -0.00001 1.93708 A3 1.93978 0.00000 0.00000 0.00001 0.00001 1.93979 A4 1.89222 0.00000 -0.00000 -0.00000 -0.00000 1.89221 A5 1.89960 0.00000 0.00001 0.00000 0.00001 1.89960 A6 1.89097 0.00000 0.00000 0.00000 0.00000 1.89098 A7 1.97247 -0.00000 -0.00000 -0.00001 -0.00001 1.97246 A8 1.88661 -0.00000 0.00000 -0.00000 -0.00000 1.88661 A9 1.93099 0.00000 0.00000 0.00000 0.00001 1.93100 A10 1.95953 0.00000 0.00000 -0.00000 0.00000 1.95953 A11 1.83536 0.00000 -0.00000 0.00001 0.00001 1.83537 A12 1.87671 -0.00000 -0.00000 0.00000 -0.00000 1.87671 A13 1.89461 0.00000 -0.00000 0.00001 0.00000 1.89461 A14 1.67059 -0.00000 0.00001 -0.00001 -0.00000 1.67059 D1 -0.95202 0.00000 -0.00000 -0.00004 -0.00004 -0.95205 D2 -3.13177 0.00000 -0.00000 -0.00003 -0.00003 -3.13180 D3 1.10079 0.00000 -0.00001 -0.00003 -0.00003 1.10076 D4 1.13133 -0.00000 -0.00001 -0.00004 -0.00005 1.13128 D5 -1.04842 -0.00000 -0.00001 -0.00003 -0.00005 -1.04847 D6 -3.09904 -0.00000 -0.00001 -0.00003 -0.00005 -3.09909 D7 -3.04615 -0.00000 -0.00001 -0.00004 -0.00005 -3.04620 D8 1.05728 -0.00000 -0.00001 -0.00003 -0.00004 1.05724 D9 -0.99334 -0.00000 -0.00001 -0.00003 -0.00005 -0.99338 D10 -1.14444 -0.00000 -0.00007 -0.00002 -0.00009 -1.14453 D11 0.99517 -0.00000 -0.00006 -0.00003 -0.00009 0.99508 D12 3.03065 -0.00000 -0.00007 -0.00002 -0.00009 3.03056 D13 -3.08121 -0.00000 0.00002 -0.00007 -0.00005 -3.08126 D14 1.01455 0.00000 0.00002 -0.00006 -0.00004 1.01451 D15 -0.99597 -0.00000 0.00002 -0.00007 -0.00005 -0.99602 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.240647D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000050 -0.000034 -0.000078 2 6 0 0.000008 -0.000077 1.521597 3 8 0 1.297055 0.000527 2.072462 4 1 0 1.728444 -0.833221 1.844028 5 16 0 -1.010089 -1.450063 2.099009 6 1 0 -0.911967 -1.168286 3.409297 7 1 0 -0.472635 0.902301 1.905308 8 1 0 0.597885 0.840629 -0.356247 9 1 0 0.434737 -0.923615 -0.391706 10 1 0 -1.013310 0.096442 -0.393631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521675 0.000000 3 O 2.444975 1.409178 0.000000 4 H 2.661319 1.945657 0.966134 0.000000 5 S 2.743889 1.859075 2.725405 2.818700 0.000000 6 H 3.717559 2.399963 2.834260 3.087734 1.343831 7 H 2.160565 1.088537 1.993223 2.803665 2.420742 8 H 1.091373 2.142554 2.663312 2.986829 3.723053 9 H 1.093350 2.168557 2.769432 2.584638 2.927171 10 H 1.091278 2.168923 3.380621 3.659045 2.933418 6 7 8 9 10 6 H 0.000000 7 H 2.596599 0.000000 8 H 4.527108 2.502887 0.000000 9 H 4.039938 3.071411 1.772126 0.000000 10 H 4.008998 2.495368 1.775151 1.771260 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251693 -1.093015 -0.088019 2 6 0 -0.434936 0.098015 0.391408 3 8 0 -0.927326 1.330342 -0.082622 4 1 0 -0.823587 1.353939 -1.042881 5 16 0 1.337719 -0.185348 -0.091870 6 1 0 1.816391 0.922455 0.499340 7 1 0 -0.470472 0.175744 1.476585 8 1 0 -2.298391 -0.937878 0.179280 9 1 0 -1.184997 -1.201951 -1.173882 10 1 0 -0.904074 -2.019476 0.372112 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631557 4.5226867 3.2253811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3338100866 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 0.000000 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402383 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0022 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 -0.000000103 0.000000724 0.000000110 2 6 -0.000001054 -0.000000600 0.000000072 3 8 0.000001380 0.000000592 -0.000001308 4 1 -0.000000564 -0.000001010 0.000001398 5 16 0.000000027 0.000000037 -0.000000405 6 1 -0.000000333 -0.000000104 -0.000000210 7 1 0.000000099 -0.000000047 0.000000521 8 1 0.000000013 0.000000115 0.000000063 9 1 0.000000421 0.000000198 -0.000000041 10 1 0.000000114 0.000000095 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000980 RMS 0.000000318 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.61D-10 DEPred=-4.24D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.22D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00395 0.00680 0.05591 0.05643 Eigenvalues --- 0.05814 0.06172 0.09630 0.15500 0.16046 Eigenvalues --- 0.16186 0.16461 0.17795 0.19068 0.20844 Eigenvalues --- 0.22563 0.26129 0.30294 0.34449 0.34668 Eigenvalues --- 0.34755 0.35142 0.45154 0.54455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.90297110D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48896844D-03 Quartic linear search produced a step of 0.78771. Iteration 1 RMS(Cart)= 0.00004797 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 2.87555 0.00000 0.00000 0.00000 0.00000 2.87555 R2 2.06240 -0.00000 -0.00000 0.00000 -0.00000 2.06240 R3 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R4 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R5 2.66296 0.00000 0.00000 0.00001 0.00001 2.66297 R6 3.51314 -0.00000 -0.00001 -0.00001 -0.00001 3.51313 R7 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R8 1.82573 0.00000 0.00000 0.00000 0.00000 1.82573 R9 2.53947 -0.00000 0.00000 0.00000 0.00000 2.53947 A1 1.90324 0.00000 -0.00000 0.00000 -0.00000 1.90323 A2 1.93708 -0.00000 -0.00001 0.00001 -0.00000 1.93708 A3 1.93979 0.00000 0.00001 -0.00000 0.00000 1.93979 A4 1.89221 -0.00000 -0.00000 -0.00000 -0.00000 1.89221 A5 1.89960 -0.00000 0.00001 -0.00000 0.00000 1.89961 A6 1.89098 -0.00000 0.00000 0.00000 0.00000 1.89098 A7 1.97246 -0.00000 -0.00001 0.00000 -0.00001 1.97245 A8 1.88661 0.00000 -0.00000 0.00000 0.00000 1.88662 A9 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A10 1.95953 0.00000 0.00000 0.00000 0.00000 1.95953 A11 1.83537 0.00000 0.00001 -0.00001 0.00000 1.83537 A12 1.87671 -0.00000 -0.00000 0.00000 0.00000 1.87671 A13 1.89461 0.00000 0.00000 -0.00000 -0.00000 1.89461 A14 1.67059 0.00000 -0.00000 0.00001 0.00001 1.67059 D1 -0.95205 -0.00000 -0.00003 0.00003 -0.00000 -0.95206 D2 -3.13180 -0.00000 -0.00002 0.00002 -0.00000 -3.13180 D3 1.10076 -0.00000 -0.00003 0.00002 -0.00001 1.10075 D4 1.13128 -0.00000 -0.00004 0.00003 -0.00001 1.13127 D5 -1.04847 -0.00000 -0.00004 0.00002 -0.00001 -1.04848 D6 -3.09909 -0.00000 -0.00004 0.00002 -0.00002 -3.09911 D7 -3.04620 -0.00000 -0.00004 0.00003 -0.00001 -3.04620 D8 1.05724 -0.00000 -0.00003 0.00003 -0.00001 1.05723 D9 -0.99338 -0.00000 -0.00004 0.00002 -0.00001 -0.99340 D10 -1.14453 -0.00000 -0.00007 -0.00014 -0.00021 -1.14473 D11 0.99508 -0.00000 -0.00007 -0.00013 -0.00021 0.99487 D12 3.03056 -0.00000 -0.00007 -0.00013 -0.00020 3.03036 D13 -3.08126 0.00000 -0.00004 0.00010 0.00006 -3.08121 D14 1.01451 0.00000 -0.00003 0.00010 0.00006 1.01457 D15 -0.99602 0.00000 -0.00004 0.00010 0.00006 -0.99596 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.483146D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000062 -0.000024 -0.000092 2 6 0 0.000019 -0.000078 1.521585 3 8 0 1.297082 0.000540 2.072424 4 1 0 1.728408 -0.833280 1.844132 5 16 0 -1.010043 -1.450075 2.099007 6 1 0 -0.911972 -1.168265 3.409293 7 1 0 -0.472626 0.902294 1.905309 8 1 0 0.597855 0.840651 -0.356258 9 1 0 0.434744 -0.923592 -0.391729 10 1 0 -1.013328 0.096433 -0.393633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521677 0.000000 3 O 2.444975 1.409182 0.000000 4 H 2.661407 1.945659 0.966134 0.000000 5 S 2.743889 1.859068 2.725403 2.818601 0.000000 6 H 3.717562 2.399964 2.834298 3.087644 1.343831 7 H 2.160567 1.088537 1.993227 2.803660 2.420738 8 H 1.091372 2.142552 2.663307 2.986958 3.723049 9 H 1.093350 2.168556 2.769422 2.584724 2.927176 10 H 1.091278 2.168928 3.380625 3.659109 2.933420 6 7 8 9 10 6 H 0.000000 7 H 2.596575 0.000000 8 H 4.527107 2.502882 0.000000 9 H 4.039959 3.071411 1.772123 0.000000 10 H 4.008987 2.495377 1.775153 1.771262 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251703 -1.093010 -0.088023 2 6 0 -0.434935 0.098014 0.391408 3 8 0 -0.927323 1.330346 -0.082624 4 1 0 -0.823413 1.354016 -1.042862 5 16 0 1.337712 -0.185355 -0.091871 6 1 0 1.816409 0.922401 0.499407 7 1 0 -0.470472 0.175742 1.476584 8 1 0 -2.298399 -0.937860 0.179282 9 1 0 -1.185018 -1.201932 -1.173888 10 1 0 -0.904091 -2.019478 0.372097 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631348 4.5227018 3.2253876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3338921358 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000002 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402384 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0022 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 0.000000573 -0.000000279 0.000000882 2 6 0.000000147 0.000000448 -0.000000492 3 8 -0.000000126 -0.000000263 -0.000000176 4 1 -0.000000289 -0.000000328 0.000000296 5 16 -0.000000338 -0.000000213 -0.000000187 6 1 -0.000000136 -0.000000159 -0.000000193 7 1 0.000000080 -0.000000019 0.000000126 8 1 0.000000043 0.000000286 -0.000000033 9 1 0.000000108 0.000000286 -0.000000164 10 1 -0.000000063 0.000000241 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000159 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.72D-10 DEPred=-3.48D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.73D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00378 0.00671 0.05592 0.05654 Eigenvalues --- 0.05869 0.06179 0.09651 0.15546 0.16049 Eigenvalues --- 0.16193 0.16538 0.17835 0.19123 0.20901 Eigenvalues --- 0.22632 0.26129 0.30434 0.34450 0.34695 Eigenvalues --- 0.34762 0.35147 0.45170 0.54457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.29278336D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48938988D-03 Quartic linear search produced a step of 0.06022. Iteration 1 RMS(Cart)= 0.00001562 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 2.87555 -0.00000 0.00000 -0.00000 -0.00000 2.87555 R2 2.06240 0.00000 -0.00000 0.00000 0.00000 2.06240 R3 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R4 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R5 2.66297 -0.00000 0.00000 -0.00000 -0.00000 2.66297 R6 3.51313 0.00000 -0.00000 0.00000 0.00000 3.51313 R7 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R8 1.82573 -0.00000 0.00000 -0.00000 -0.00000 1.82573 R9 2.53947 -0.00000 0.00000 -0.00000 -0.00000 2.53947 A1 1.90323 0.00000 -0.00000 0.00000 0.00000 1.90323 A2 1.93708 0.00000 -0.00000 0.00000 -0.00000 1.93708 A3 1.93979 -0.00000 0.00000 -0.00000 -0.00000 1.93979 A4 1.89221 -0.00000 -0.00000 -0.00000 -0.00000 1.89221 A5 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A6 1.89098 -0.00000 0.00000 -0.00000 0.00000 1.89098 A7 1.97245 0.00000 -0.00000 -0.00000 -0.00000 1.97245 A8 1.88662 -0.00000 0.00000 -0.00000 -0.00000 1.88662 A9 1.93100 0.00000 -0.00000 0.00000 0.00000 1.93100 A10 1.95953 -0.00000 0.00000 -0.00000 -0.00000 1.95953 A11 1.83537 0.00000 0.00000 0.00000 0.00000 1.83537 A12 1.87671 0.00000 0.00000 0.00000 0.00000 1.87671 A13 1.89461 -0.00000 -0.00000 -0.00000 -0.00000 1.89460 A14 1.67059 -0.00000 0.00000 -0.00000 -0.00000 1.67059 D1 -0.95206 -0.00000 -0.00000 -0.00003 -0.00003 -0.95209 D2 -3.13180 -0.00000 -0.00000 -0.00003 -0.00003 -3.13183 D3 1.10075 -0.00000 -0.00000 -0.00003 -0.00003 1.10072 D4 1.13127 -0.00000 -0.00000 -0.00003 -0.00003 1.13124 D5 -1.04848 0.00000 -0.00000 -0.00003 -0.00003 -1.04851 D6 -3.09911 -0.00000 -0.00000 -0.00003 -0.00003 -3.09914 D7 -3.04620 -0.00000 -0.00000 -0.00003 -0.00003 -3.04623 D8 1.05723 0.00000 -0.00000 -0.00003 -0.00003 1.05721 D9 -0.99340 -0.00000 -0.00000 -0.00003 -0.00003 -0.99343 D10 -1.14473 -0.00000 -0.00001 0.00000 -0.00001 -1.14474 D11 0.99487 -0.00000 -0.00001 -0.00000 -0.00001 0.99486 D12 3.03036 -0.00000 -0.00001 -0.00000 -0.00001 3.03035 D13 -3.08121 -0.00000 0.00000 -0.00002 -0.00002 -3.08123 D14 1.01457 -0.00000 0.00000 -0.00002 -0.00002 1.01455 D15 -0.99596 -0.00000 0.00000 -0.00002 -0.00002 -0.99598 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.937787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000061 -0.000023 -0.000092 2 6 0 0.000019 -0.000075 1.521584 3 8 0 1.297082 0.000533 2.072422 4 1 0 1.728394 -0.833297 1.844140 5 16 0 -1.010054 -1.450064 2.099007 6 1 0 -0.911958 -1.168267 3.409293 7 1 0 -0.472619 0.902301 1.905308 8 1 0 0.597837 0.840665 -0.356261 9 1 0 0.434765 -0.923582 -0.391728 10 1 0 -1.013329 0.096413 -0.393635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521676 0.000000 3 O 2.444974 1.409182 0.000000 4 H 2.661409 1.945657 0.966134 0.000000 5 S 2.743888 1.859068 2.725401 2.818592 0.000000 6 H 3.717561 2.399963 2.834285 3.087615 1.343831 7 H 2.160567 1.088537 1.993227 2.803659 2.420739 8 H 1.091373 2.142553 2.663319 2.986984 3.723049 9 H 1.093350 2.168555 2.769407 2.584712 2.927190 10 H 1.091278 2.168928 3.380625 3.659105 2.933405 6 7 8 9 10 6 H 0.000000 7 H 2.596583 0.000000 8 H 4.527106 2.502872 0.000000 9 H 4.039962 3.071411 1.772123 0.000000 10 H 4.008984 2.495388 1.775152 1.771262 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251705 -1.093007 -0.088025 2 6 0 -0.434936 0.098013 0.391409 3 8 0 -0.927320 1.330346 -0.082624 4 1 0 -0.823397 1.354019 -1.042861 5 16 0 1.337712 -0.185357 -0.091869 6 1 0 1.816404 0.922411 0.499388 7 1 0 -0.470474 0.175741 1.476585 8 1 0 -2.298396 -0.937871 0.179305 9 1 0 -1.185042 -1.201911 -1.173893 10 1 0 -0.904076 -2.019481 0.372072 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631389 4.5227058 3.2253897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3339361475 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402384 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0022 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 0.000000306 -0.000000016 0.000000425 2 6 0.000000032 0.000000146 -0.000000305 3 8 0.000000033 -0.000000163 0.000000041 4 1 -0.000000113 -0.000000324 0.000000205 5 16 -0.000000222 -0.000000223 -0.000000139 6 1 -0.000000254 -0.000000118 -0.000000172 7 1 0.000000024 -0.000000020 0.000000064 8 1 0.000000120 0.000000185 0.000000031 9 1 0.000000014 0.000000212 -0.000000075 10 1 0.000000060 0.000000320 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000425 RMS 0.000000185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000085 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 DE= -1.61D-11 DEPred=-1.94D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 9.71D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00245 0.00375 0.00666 0.05591 0.05668 Eigenvalues --- 0.05891 0.06178 0.09664 0.15577 0.16042 Eigenvalues --- 0.16183 0.16538 0.17874 0.19195 0.20928 Eigenvalues --- 0.22667 0.26128 0.30447 0.34455 0.34706 Eigenvalues --- 0.34770 0.35147 0.45166 0.54460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57456055D-12. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45091154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000646 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 2.87555 -0.00000 0.00000 -0.00000 -0.00000 2.87555 R2 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R3 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R4 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.66297 0.00000 0.00000 0.00000 0.00000 2.66297 R6 3.51313 0.00000 0.00000 -0.00000 -0.00000 3.51313 R7 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R8 1.82573 0.00000 0.00000 0.00000 0.00000 1.82573 R9 2.53947 -0.00000 0.00000 0.00000 0.00000 2.53947 A1 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 A2 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A3 1.93979 -0.00000 0.00000 -0.00000 -0.00000 1.93979 A4 1.89221 -0.00000 0.00000 -0.00000 -0.00000 1.89221 A5 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A6 1.89098 -0.00000 0.00000 0.00000 0.00000 1.89098 A7 1.97245 0.00000 0.00000 0.00000 0.00000 1.97245 A8 1.88662 0.00000 0.00000 0.00000 0.00000 1.88662 A9 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A10 1.95953 -0.00000 0.00000 -0.00000 -0.00000 1.95953 A11 1.83537 0.00000 0.00000 0.00000 0.00000 1.83537 A12 1.87671 0.00000 0.00000 0.00000 0.00000 1.87672 A13 1.89460 0.00000 0.00000 -0.00000 -0.00000 1.89460 A14 1.67059 -0.00000 0.00000 0.00000 0.00000 1.67059 D1 -0.95209 -0.00000 0.00000 -0.00000 -0.00000 -0.95209 D2 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D3 1.10072 -0.00000 0.00000 -0.00000 -0.00000 1.10072 D4 1.13124 -0.00000 0.00000 -0.00000 -0.00000 1.13124 D5 -1.04851 0.00000 0.00000 -0.00000 -0.00000 -1.04851 D6 -3.09914 0.00000 0.00000 -0.00000 -0.00000 -3.09914 D7 -3.04623 -0.00000 0.00000 -0.00000 -0.00000 -3.04624 D8 1.05721 0.00000 0.00000 -0.00000 -0.00000 1.05721 D9 -0.99343 0.00000 0.00000 -0.00000 -0.00000 -0.99343 D10 -1.14474 -0.00000 0.00000 -0.00003 -0.00003 -1.14477 D11 0.99486 -0.00000 0.00000 -0.00003 -0.00003 0.99483 D12 3.03035 -0.00000 0.00000 -0.00002 -0.00002 3.03032 D13 -3.08123 0.00000 0.00000 0.00001 0.00001 -3.08122 D14 1.01455 -0.00000 0.00000 0.00001 0.00001 1.01456 D15 -0.99598 0.00000 0.00000 0.00001 0.00001 -0.99597 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.574235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000062 -0.000022 -0.000094 2 6 0 0.000021 -0.000075 1.521582 3 8 0 1.297085 0.000534 2.072418 4 1 0 1.728390 -0.833305 1.844154 5 16 0 -1.010048 -1.450066 2.099007 6 1 0 -0.911959 -1.168264 3.409292 7 1 0 -0.472618 0.902300 1.905307 8 1 0 0.597833 0.840668 -0.356264 9 1 0 0.434765 -0.923579 -0.391732 10 1 0 -1.013332 0.096412 -0.393634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521676 0.000000 3 O 2.444974 1.409183 0.000000 4 H 2.661421 1.945658 0.966134 0.000000 5 S 2.743888 1.859068 2.725401 2.818579 0.000000 6 H 3.717561 2.399963 2.834289 3.087603 1.343831 7 H 2.160566 1.088537 1.993228 2.803659 2.420739 8 H 1.091373 2.142553 2.663320 2.987003 3.723049 9 H 1.093350 2.168555 2.769407 2.584725 2.927192 10 H 1.091278 2.168927 3.380626 3.659113 2.933404 6 7 8 9 10 6 H 0.000000 7 H 2.596580 0.000000 8 H 4.527106 2.502871 0.000000 9 H 4.039965 3.071411 1.772122 0.000000 10 H 4.008981 2.495387 1.775152 1.771262 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251707 -1.093006 -0.088025 2 6 0 -0.434936 0.098013 0.391408 3 8 0 -0.927319 1.330347 -0.082624 4 1 0 -0.823374 1.354030 -1.042859 5 16 0 1.337711 -0.185359 -0.091869 6 1 0 1.816406 0.922404 0.499397 7 1 0 -0.470475 0.175740 1.476585 8 1 0 -2.298398 -0.937870 0.179305 9 1 0 -1.185045 -1.201909 -1.173894 10 1 0 -0.904078 -2.019480 0.372071 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631340 4.5227079 3.2253903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3339391839 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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) = -553.320402384 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0022 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 0.000000167 0.000000046 0.000000157 2 6 0.000000157 0.000000086 -0.000000114 3 8 -0.000000089 -0.000000201 0.000000152 4 1 -0.000000119 -0.000000209 0.000000047 5 16 -0.000000251 -0.000000132 -0.000000164 6 1 -0.000000222 -0.000000132 -0.000000172 7 1 0.000000023 -0.000000019 0.000000096 8 1 0.000000177 0.000000132 0.000000118 9 1 0.000000043 0.000000148 -0.000000066 10 1 0.000000113 0.000000281 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000281 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000035 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 DE= -1.68D-11 DEPred=-4.57D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 4.61D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00377 0.00665 0.05590 0.05667 Eigenvalues --- 0.05866 0.06184 0.09673 0.15573 0.15999 Eigenvalues --- 0.16128 0.16491 0.17898 0.19217 0.20927 Eigenvalues --- 0.22663 0.26127 0.30392 0.34460 0.34690 Eigenvalues --- 0.34774 0.35148 0.45189 0.54457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.90849637D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43299215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87555 -0.00000 0.00000 -0.00000 -0.00000 2.87555 R2 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R3 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R4 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.66297 -0.00000 0.00000 -0.00000 -0.00000 2.66297 R6 3.51313 0.00000 0.00000 0.00000 0.00000 3.51313 R7 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R8 1.82573 -0.00000 0.00000 -0.00000 -0.00000 1.82573 R9 2.53947 -0.00000 0.00000 -0.00000 -0.00000 2.53947 A1 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 A2 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A3 1.93979 -0.00000 0.00000 -0.00000 -0.00000 1.93979 A4 1.89221 -0.00000 0.00000 0.00000 0.00000 1.89221 A5 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A6 1.89098 -0.00000 0.00000 -0.00000 -0.00000 1.89098 A7 1.97245 0.00000 0.00000 0.00000 0.00000 1.97245 A8 1.88662 -0.00000 0.00000 -0.00000 -0.00000 1.88662 A9 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 A10 1.95953 -0.00000 0.00000 -0.00000 -0.00000 1.95953 A11 1.83537 -0.00000 0.00000 0.00000 0.00000 1.83537 A12 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87671 A13 1.89460 -0.00000 0.00000 -0.00000 -0.00000 1.89460 A14 1.67059 -0.00000 0.00000 -0.00000 -0.00000 1.67059 D1 -0.95209 -0.00000 0.00000 -0.00000 -0.00000 -0.95209 D2 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D3 1.10072 -0.00000 0.00000 -0.00000 -0.00000 1.10072 D4 1.13124 -0.00000 0.00000 -0.00000 -0.00000 1.13124 D5 -1.04851 0.00000 0.00000 -0.00000 -0.00000 -1.04851 D6 -3.09914 0.00000 0.00000 0.00000 0.00000 -3.09914 D7 -3.04624 -0.00000 0.00000 -0.00000 -0.00000 -3.04624 D8 1.05721 0.00000 0.00000 -0.00000 -0.00000 1.05721 D9 -0.99343 0.00000 0.00000 0.00000 0.00000 -0.99343 D10 -1.14477 0.00000 0.00000 0.00000 0.00000 -1.14477 D11 0.99483 0.00000 0.00000 0.00000 0.00000 0.99483 D12 3.03032 -0.00000 0.00000 0.00000 0.00000 3.03032 D13 -3.08122 0.00000 0.00000 -0.00000 -0.00000 -3.08122 D14 1.01456 -0.00000 0.00000 -0.00000 -0.00000 1.01456 D15 -0.99597 0.00000 0.00000 -0.00000 -0.00000 -0.99597 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.414372D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R6 R(2,5) 1.8591 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9661 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3438 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.0472 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9865 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1418 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.4155 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.8394 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0131 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.0952 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.6379 -DE/DX = 0.0 ! ! A10 A(3,2,5) 112.2729 -DE/DX = 0.0 ! ! A11 A(3,2,7) 105.159 -DE/DX = 0.0 ! ! A12 A(5,2,7) 107.5279 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5528 -DE/DX = 0.0 ! ! A14 A(2,5,6) 95.7179 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -54.5507 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -179.4409 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 63.0666 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 64.8151 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -60.0751 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -177.5676 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -174.5364 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.5734 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -56.9191 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.5905 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 56.9996 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 173.6246 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -176.5408 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) 58.1299 -DE/DX = 0.0 ! ! D15 D(7,2,5,6) -57.065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000062 -0.000022 -0.000094 2 6 0 0.000021 -0.000075 1.521582 3 8 0 1.297085 0.000534 2.072418 4 1 0 1.728390 -0.833305 1.844154 5 16 0 -1.010048 -1.450066 2.099007 6 1 0 -0.911959 -1.168264 3.409292 7 1 0 -0.472618 0.902300 1.905307 8 1 0 0.597833 0.840668 -0.356264 9 1 0 0.434765 -0.923579 -0.391732 10 1 0 -1.013332 0.096412 -0.393634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521676 0.000000 3 O 2.444974 1.409183 0.000000 4 H 2.661421 1.945658 0.966134 0.000000 5 S 2.743888 1.859068 2.725401 2.818579 0.000000 6 H 3.717561 2.399963 2.834289 3.087603 1.343831 7 H 2.160566 1.088537 1.993228 2.803659 2.420739 8 H 1.091373 2.142553 2.663320 2.987003 3.723049 9 H 1.093350 2.168555 2.769407 2.584725 2.927192 10 H 1.091278 2.168927 3.380626 3.659113 2.933404 6 7 8 9 10 6 H 0.000000 7 H 2.596580 0.000000 8 H 4.527106 2.502871 0.000000 9 H 4.039965 3.071411 1.772122 0.000000 10 H 4.008981 2.495387 1.775152 1.771262 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251707 -1.093006 -0.088025 2 6 0 -0.434936 0.098013 0.391408 3 8 0 -0.927319 1.330347 -0.082624 4 1 0 -0.823374 1.354030 -1.042859 5 16 0 1.337711 -0.185359 -0.091869 6 1 0 1.816406 0.922404 0.499397 7 1 0 -0.470475 0.175740 1.476585 8 1 0 -2.298398 -0.937870 0.179305 9 1 0 -1.185045 -1.201909 -1.173894 10 1 0 -0.904078 -2.019480 0.372071 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631340 4.5227079 3.2253903 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.84747 -19.14299 -10.26550 -10.17851 -7.93442 Alpha occ. eigenvalues -- -5.89805 -5.89465 -5.88852 -1.04901 -0.79335 Alpha occ. eigenvalues -- -0.71866 -0.62944 -0.51088 -0.48574 -0.44707 Alpha occ. eigenvalues -- -0.40912 -0.39595 -0.38270 -0.33574 -0.29678 Alpha occ. eigenvalues -- -0.25233 Alpha virt. eigenvalues -- -0.01205 0.01114 0.01717 0.02381 0.03504 Alpha virt. eigenvalues -- 0.05119 0.06452 0.06865 0.07204 0.07897 Alpha virt. eigenvalues -- 0.09978 0.10627 0.12189 0.13586 0.15261 Alpha virt. eigenvalues -- 0.17139 0.18176 0.19003 0.20092 0.21452 Alpha virt. eigenvalues -- 0.22791 0.23684 0.26927 0.28253 0.30112 Alpha virt. eigenvalues -- 0.31986 0.32672 0.33657 0.35588 0.38629 Alpha virt. eigenvalues -- 0.39167 0.41596 0.44262 0.45160 0.49870 Alpha virt. eigenvalues -- 0.52021 0.54689 0.55542 0.57872 0.58853 Alpha virt. eigenvalues -- 0.60296 0.63245 0.66320 0.68910 0.73437 Alpha virt. eigenvalues -- 0.77748 0.78739 0.84169 0.85897 0.91156 Alpha virt. eigenvalues -- 0.95056 0.99940 1.00829 1.06321 1.07424 Alpha virt. eigenvalues -- 1.13241 1.15013 1.19729 1.22228 1.27348 Alpha virt. eigenvalues -- 1.33458 1.39928 1.44262 1.47001 1.48846 Alpha virt. eigenvalues -- 1.56039 1.57559 1.66040 1.70336 1.73866 Alpha virt. eigenvalues -- 1.74379 1.78228 1.80338 1.88439 1.94712 Alpha virt. eigenvalues -- 1.99340 2.01206 2.09076 2.09996 2.14875 Alpha virt. eigenvalues -- 2.16287 2.20332 2.21080 2.25125 2.27820 Alpha virt. eigenvalues -- 2.31563 2.33333 2.38362 2.39670 2.42303 Alpha virt. eigenvalues -- 2.43985 2.48294 2.60761 2.64530 2.67918 Alpha virt. eigenvalues -- 2.71215 2.77507 2.80930 2.91881 3.09842 Alpha virt. eigenvalues -- 3.22846 3.26030 3.31026 3.34472 3.37814 Alpha virt. eigenvalues -- 3.41633 3.47336 3.51684 3.53933 3.58624 Alpha virt. eigenvalues -- 3.77360 3.94149 4.20443 4.21272 4.41230 Alpha virt. eigenvalues -- 5.05143 5.37913 5.74396 6.85886 6.96294 Alpha virt. eigenvalues -- 6.99914 7.13078 7.30017 7.95598 17.33583 Alpha virt. eigenvalues -- 17.39220 17.59512 23.81086 23.97592 49.93940 Alpha virt. eigenvalues -- 189.12022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207958 0.083952 -0.006672 -0.004305 0.095024 0.019176 2 C 0.083952 5.021425 0.136355 0.037489 0.078237 -0.035883 3 O -0.006672 0.136355 8.152539 0.232467 -0.044134 0.002579 4 H -0.004305 0.037489 0.232467 0.479557 -0.018065 -0.001770 5 S 0.095024 0.078237 -0.044134 -0.018065 15.894505 0.286195 6 H 0.019176 -0.035883 0.002579 -0.001770 0.286195 0.632062 7 H -0.070084 0.492639 -0.084487 0.010809 -0.061944 -0.005371 8 H 0.408764 -0.043244 0.001001 -0.001832 0.010316 -0.000257 9 H 0.409011 -0.016984 -0.010114 0.003832 -0.017566 0.000101 10 H 0.415210 -0.033460 0.007668 -0.000450 -0.008575 0.000103 7 8 9 10 1 C -0.070084 0.408764 0.409011 0.415210 2 C 0.492639 -0.043244 -0.016984 -0.033460 3 O -0.084487 0.001001 -0.010114 0.007668 4 H 0.010809 -0.001832 0.003832 -0.000450 5 S -0.061944 0.010316 -0.017566 -0.008575 6 H -0.005371 -0.000257 0.000101 0.000103 7 H 0.610737 -0.007423 0.006706 -0.003738 8 H -0.007423 0.549968 -0.028253 -0.025665 9 H 0.006706 -0.028253 0.554669 -0.029671 10 H -0.003738 -0.025665 -0.029671 0.541214 Mulliken charges: 1 1 C -0.558034 2 C 0.279474 3 O -0.387200 4 H 0.262268 5 S -0.213992 6 H 0.103067 7 H 0.112157 8 H 0.136626 9 H 0.128271 10 H 0.137363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155774 2 C 0.391631 3 O -0.124932 5 S -0.110925 Electronic spatial extent (au): = 413.8699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6326 Y= -0.4647 Z= -0.2042 Tot= 0.8110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1307 YY= -34.7267 ZZ= -31.4005 XY= 3.8047 XZ= 1.6174 YZ= -0.9347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7114 YY= -1.3074 ZZ= 2.0188 XY= 3.8047 XZ= 1.6174 YZ= -0.9347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1690 YYY= 1.2673 ZZZ= -0.5900 XYY= 1.3459 XXY= 3.2992 XXZ= 0.4574 XZZ= -5.1440 YZZ= 5.0170 YYZ= -3.0167 XYZ= 3.7001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4165 YYYY= -184.0045 ZZZZ= -63.1453 XXXY= 8.5687 XXXZ= 0.8288 YYYX= 1.7708 YYYZ= -6.7971 ZZZX= 4.1589 ZZZY= -2.1682 XXYY= -86.7515 XXZZ= -65.8167 YYZZ= -36.8343 XXYZ= 1.1867 YYXZ= 3.5465 ZZXY= -2.9279 N-N= 1.703339391839D+02 E-N=-1.650562849019D+03 KE= 5.521102284428D+02 B after Tr= -0.000033 0.000076 0.000115 Rot= 1.000000 0.000004 0.000022 0.000182 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 S,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.52167602 B2=1.40918254 B3=0.96613424 B4=1.85906815 B5=1.3438314 B6=1.0885372 B7=1.09137267 B8=1.09334975 B9=1.09127825 A1=113.0130526 A2=108.55278676 A3=108.09517032 A4=95.71786074 A5=110.63794207 A6=109.0472174 A7=110.98654618 A8=111.14176481 D1=-65.59051058 D2=-124.89014777 D3=-176.54079784 D4=117.61727746 D5=-54.55072734 D6=64.81507749 D7=-174.5364234 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-1-3\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\04-Ju n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight ) FREQ(Anharmonic,vibrot) int=ultrafine\\C2H6OS 1-mercaptoethanol isom er 2\\0,1\C,-0.0000620102,-0.0000216137,-0.0000937844\C,0.0000212612,- 0.000074687,1.5215822276\O,1.2970851516,0.0005338977,2.0724182461\H,1. 7283901258,-0.8333048407,1.844154497\S,-1.0100478808,-1.4500663317,2.0 990066297\H,-0.9119585254,-1.1682639831,3.4092923812\H,-0.4726180085,0 .902300335,1.905306957\H,0.5978326108,0.8406681925,-0.3562636453\H,0.4 347653889,-0.9235792027,-0.3917316081\H,-1.0133315457,0.0964118338,-0. 3936336903\\Version=ES64L-G16RevC.01\State=1-A\HF=-553.3204024\RMSD=7. 352e-09\RMSF=1.448e-07\Dipole=0.0783552,0.0668831,-0.3020017\Quadrupol e=-1.1545716,-0.6874096,1.8419812,-2.5517294,-1.3566085,-0.8474738\PG= C01 [X(C2H6O1S1)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 7 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 4 13:12:04 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-77271/310/Gau-223912.chk" --------------------------------- C2H6OS 1-mercaptoethanol isomer 2 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000620102,-0.0000216137,-0.0000937844 C,0,0.0000212612,-0.000074687,1.5215822276 O,0,1.2970851516,0.0005338977,2.0724182461 H,0,1.7283901258,-0.8333048407,1.844154497 S,0,-1.0100478808,-1.4500663317,2.0990066297 H,0,-0.9119585254,-1.1682639831,3.4092923812 H,0,-0.4726180085,0.902300335,1.905306957 H,0,0.5978326108,0.8406681925,-0.3562636453 H,0,0.4347653889,-0.9235792027,-0.3917316081 H,0,-1.0133315457,0.0964118338,-0.3936336903 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) 1.5217 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.8591 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9661 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3438 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.9865 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.1418 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.4155 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 108.8394 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.3452 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0131 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 108.0952 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.6379 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 112.2729 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 105.159 calculate D2E/DX2 analytically ! ! A12 A(5,2,7) 107.5279 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.5528 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 95.7179 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -54.5507 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) -179.4409 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 63.0666 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 64.8151 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -60.0751 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -177.5676 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -174.5364 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 60.5734 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) -56.9191 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -65.5905 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 56.9996 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 173.6246 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -176.5408 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,6) 58.1299 calculate D2E/DX2 analytically ! ! D15 D(7,2,5,6) -57.065 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 -0.000062 -0.000022 -0.000094 2 6 0 0.000021 -0.000075 1.521582 3 8 0 1.297085 0.000534 2.072418 4 1 0 1.728390 -0.833305 1.844154 5 16 0 -1.010048 -1.450066 2.099007 6 1 0 -0.911959 -1.168264 3.409292 7 1 0 -0.472618 0.902300 1.905307 8 1 0 0.597833 0.840668 -0.356264 9 1 0 0.434765 -0.923579 -0.391732 10 1 0 -1.013332 0.096412 -0.393634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521676 0.000000 3 O 2.444974 1.409183 0.000000 4 H 2.661421 1.945658 0.966134 0.000000 5 S 2.743888 1.859068 2.725401 2.818579 0.000000 6 H 3.717561 2.399963 2.834289 3.087603 1.343831 7 H 2.160566 1.088537 1.993228 2.803659 2.420739 8 H 1.091373 2.142553 2.663320 2.987003 3.723049 9 H 1.093350 2.168555 2.769407 2.584725 2.927192 10 H 1.091278 2.168927 3.380626 3.659113 2.933404 6 7 8 9 10 6 H 0.000000 7 H 2.596580 0.000000 8 H 4.527106 2.502871 0.000000 9 H 4.039965 3.071411 1.772122 0.000000 10 H 4.008981 2.495387 1.775152 1.771262 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.251707 -1.093006 -0.088025 2 6 0 -0.434936 0.098013 0.391408 3 8 0 -0.927319 1.330347 -0.082624 4 1 0 -0.823374 1.354030 -1.042859 5 16 0 1.337711 -0.185359 -0.091869 6 1 0 1.816406 0.922404 0.499397 7 1 0 -0.470475 0.175740 1.476585 8 1 0 -2.298398 -0.937870 0.179305 9 1 0 -1.185045 -1.201909 -1.173894 10 1 0 -0.904078 -2.019480 0.372071 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4631340 4.5227079 3.2253903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3339391839 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.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=83432991. 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) = -553.320402384 A.U. after 1 cycles NFock= 1 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: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27768960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404957. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 8.16D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.74D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.09D-13 9.49D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.70D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.84747 -19.14299 -10.26550 -10.17851 -7.93442 Alpha occ. eigenvalues -- -5.89805 -5.89465 -5.88852 -1.04901 -0.79335 Alpha occ. eigenvalues -- -0.71866 -0.62944 -0.51088 -0.48574 -0.44707 Alpha occ. eigenvalues -- -0.40912 -0.39595 -0.38270 -0.33574 -0.29678 Alpha occ. eigenvalues -- -0.25233 Alpha virt. eigenvalues -- -0.01205 0.01114 0.01717 0.02381 0.03504 Alpha virt. eigenvalues -- 0.05119 0.06452 0.06865 0.07204 0.07897 Alpha virt. eigenvalues -- 0.09978 0.10627 0.12189 0.13586 0.15261 Alpha virt. eigenvalues -- 0.17139 0.18176 0.19003 0.20092 0.21452 Alpha virt. eigenvalues -- 0.22791 0.23684 0.26927 0.28253 0.30112 Alpha virt. eigenvalues -- 0.31986 0.32672 0.33657 0.35588 0.38629 Alpha virt. eigenvalues -- 0.39167 0.41596 0.44262 0.45160 0.49870 Alpha virt. eigenvalues -- 0.52021 0.54689 0.55542 0.57872 0.58853 Alpha virt. eigenvalues -- 0.60296 0.63245 0.66320 0.68910 0.73437 Alpha virt. eigenvalues -- 0.77748 0.78739 0.84169 0.85897 0.91156 Alpha virt. eigenvalues -- 0.95056 0.99940 1.00829 1.06321 1.07424 Alpha virt. eigenvalues -- 1.13241 1.15013 1.19729 1.22228 1.27348 Alpha virt. eigenvalues -- 1.33458 1.39928 1.44262 1.47001 1.48846 Alpha virt. eigenvalues -- 1.56039 1.57559 1.66040 1.70336 1.73866 Alpha virt. eigenvalues -- 1.74379 1.78228 1.80338 1.88439 1.94712 Alpha virt. eigenvalues -- 1.99340 2.01206 2.09076 2.09996 2.14875 Alpha virt. eigenvalues -- 2.16287 2.20332 2.21080 2.25125 2.27820 Alpha virt. eigenvalues -- 2.31563 2.33333 2.38362 2.39670 2.42303 Alpha virt. eigenvalues -- 2.43985 2.48294 2.60761 2.64530 2.67918 Alpha virt. eigenvalues -- 2.71215 2.77507 2.80930 2.91881 3.09842 Alpha virt. eigenvalues -- 3.22846 3.26030 3.31026 3.34472 3.37814 Alpha virt. eigenvalues -- 3.41633 3.47336 3.51684 3.53933 3.58624 Alpha virt. eigenvalues -- 3.77360 3.94149 4.20443 4.21272 4.41230 Alpha virt. eigenvalues -- 5.05143 5.37913 5.74396 6.85886 6.96294 Alpha virt. eigenvalues -- 6.99914 7.13078 7.30017 7.95598 17.33583 Alpha virt. eigenvalues -- 17.39220 17.59512 23.81086 23.97592 49.93940 Alpha virt. eigenvalues -- 189.12022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207958 0.083952 -0.006673 -0.004305 0.095024 0.019176 2 C 0.083952 5.021425 0.136355 0.037489 0.078237 -0.035883 3 O -0.006673 0.136355 8.152539 0.232467 -0.044134 0.002579 4 H -0.004305 0.037489 0.232467 0.479557 -0.018065 -0.001770 5 S 0.095024 0.078237 -0.044134 -0.018065 15.894505 0.286195 6 H 0.019176 -0.035883 0.002579 -0.001770 0.286195 0.632062 7 H -0.070084 0.492639 -0.084487 0.010809 -0.061944 -0.005371 8 H 0.408764 -0.043244 0.001001 -0.001832 0.010316 -0.000257 9 H 0.409011 -0.016984 -0.010114 0.003832 -0.017566 0.000101 10 H 0.415210 -0.033459 0.007668 -0.000450 -0.008575 0.000103 7 8 9 10 1 C -0.070084 0.408764 0.409011 0.415210 2 C 0.492639 -0.043244 -0.016984 -0.033459 3 O -0.084487 0.001001 -0.010114 0.007668 4 H 0.010809 -0.001832 0.003832 -0.000450 5 S -0.061944 0.010316 -0.017566 -0.008575 6 H -0.005371 -0.000257 0.000101 0.000103 7 H 0.610737 -0.007423 0.006706 -0.003738 8 H -0.007423 0.549968 -0.028253 -0.025665 9 H 0.006706 -0.028253 0.554669 -0.029671 10 H -0.003738 -0.025665 -0.029671 0.541214 Mulliken charges: 1 1 C -0.558034 2 C 0.279475 3 O -0.387200 4 H 0.262268 5 S -0.213992 6 H 0.103067 7 H 0.112157 8 H 0.136626 9 H 0.128271 10 H 0.137363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155774 2 C 0.391632 3 O -0.124932 5 S -0.110925 APT charges: 1 1 C -0.028077 2 C 0.683039 3 O -0.666341 4 H 0.267817 5 S -0.243001 6 H 0.026493 7 H -0.049243 8 H -0.000943 9 H 0.001279 10 H 0.008978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018764 2 C 0.633796 3 O -0.398524 5 S -0.216509 Electronic spatial extent (au): = 413.8699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6326 Y= -0.4647 Z= -0.2042 Tot= 0.8110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1307 YY= -34.7267 ZZ= -31.4005 XY= 3.8047 XZ= 1.6174 YZ= -0.9347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7114 YY= -1.3074 ZZ= 2.0188 XY= 3.8047 XZ= 1.6174 YZ= -0.9347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1690 YYY= 1.2673 ZZZ= -0.5900 XYY= 1.3459 XXY= 3.2992 XXZ= 0.4574 XZZ= -5.1440 YZZ= 5.0170 YYZ= -3.0167 XYZ= 3.7001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4165 YYYY= -184.0045 ZZZZ= -63.1453 XXXY= 8.5687 XXXZ= 0.8288 YYYX= 1.7708 YYYZ= -6.7971 ZZZX= 4.1589 ZZZY= -2.1682 XXYY= -86.7515 XXZZ= -65.8167 YYZZ= -36.8343 XXYZ= 1.1867 YYXZ= 3.5465 ZZXY= -2.9279 N-N= 1.703339391839D+02 E-N=-1.650562854245D+03 KE= 5.521102315819D+02 Exact polarizability: 60.915 -0.369 49.493 0.176 -1.291 46.454 Approx polarizability: 83.831 -2.625 70.719 -0.531 -0.666 69.469 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 --- -5.9985 -4.0833 -0.6511 -0.0032 -0.0011 0.0016 Low frequencies --- 221.6846 279.3503 294.4429 Diagonal vibrational polarizability: 41.5161709 7.3728585 6.0155689 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 -- 221.6846 279.3501 294.4429 Red. masses -- 1.0649 1.0739 2.0467 Frc consts -- 0.0308 0.0494 0.1045 IR Inten -- 11.5623 34.5055 11.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 -0.01 0.03 -0.16 -0.04 0.02 2 6 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.12 0.00 3 8 0.01 -0.00 -0.02 -0.02 -0.01 -0.04 0.12 -0.07 -0.01 4 1 -0.18 -0.10 -0.04 0.31 0.12 0.00 0.70 0.12 0.05 5 16 0.02 -0.01 0.03 0.00 0.02 -0.01 0.01 0.09 -0.00 6 1 -0.08 0.22 -0.32 0.15 -0.42 0.69 -0.27 0.31 -0.19 7 1 -0.01 0.01 -0.01 0.03 0.01 -0.02 -0.03 -0.14 0.01 8 1 0.06 -0.21 0.43 0.03 -0.10 0.28 -0.12 0.14 0.07 9 1 -0.41 0.35 -0.07 -0.26 0.12 0.01 -0.24 -0.06 0.02 10 1 0.29 -0.07 -0.42 0.15 -0.03 -0.15 -0.30 -0.09 0.03 4 5 6 A A A Frequencies -- 311.7543 414.0416 457.5713 Red. masses -- 1.8441 2.5147 2.6535 Frc consts -- 0.1056 0.2540 0.3273 IR Inten -- 43.2241 69.9284 7.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 -0.01 0.02 -0.09 0.00 0.06 0.16 -0.03 2 6 -0.01 0.04 0.05 -0.01 -0.05 -0.00 0.09 -0.01 0.21 3 8 0.04 0.05 -0.01 0.25 0.04 -0.00 0.01 -0.18 -0.07 4 1 0.70 0.28 0.07 -0.69 -0.40 -0.12 0.05 -0.47 -0.08 5 16 -0.11 -0.02 -0.00 -0.10 0.06 -0.01 -0.07 0.02 -0.02 6 1 -0.01 0.08 -0.29 -0.14 -0.13 0.37 0.13 -0.08 0.02 7 1 -0.08 0.04 0.04 -0.06 -0.05 -0.01 0.06 0.08 0.20 8 1 0.13 -0.30 0.02 0.00 -0.22 0.03 0.04 0.29 -0.19 9 1 0.17 0.02 -0.01 0.01 -0.12 0.00 0.22 0.52 -0.06 10 1 0.36 -0.01 -0.06 0.14 -0.04 0.01 -0.19 -0.05 -0.28 7 8 9 A A A Frequencies -- 630.7101 840.1164 901.9802 Red. masses -- 3.5713 1.3429 1.8195 Frc consts -- 0.8370 0.5584 0.8722 IR Inten -- 23.4403 4.6651 44.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.01 -0.04 -0.12 -0.04 -0.03 -0.12 0.04 2 6 0.31 -0.06 -0.24 0.06 0.02 0.04 0.13 -0.04 0.07 3 8 -0.04 -0.05 0.04 -0.00 0.04 -0.01 -0.05 0.14 -0.05 4 1 -0.14 0.27 0.04 -0.03 -0.02 -0.02 -0.03 0.08 -0.05 5 16 -0.12 0.00 0.06 -0.02 0.03 0.02 0.00 -0.02 -0.01 6 1 -0.17 0.08 -0.03 0.83 -0.17 -0.29 -0.51 0.11 0.17 7 1 0.29 -0.14 -0.23 -0.07 0.02 0.03 0.29 0.21 0.05 8 1 0.22 0.51 0.28 0.01 0.10 0.03 -0.07 -0.02 -0.21 9 1 -0.27 -0.15 0.01 -0.17 -0.07 -0.05 0.15 0.29 0.00 10 1 -0.13 0.04 0.12 -0.24 -0.22 -0.09 -0.28 -0.39 -0.31 10 11 12 A A A Frequencies -- 1025.1501 1091.3458 1134.3008 Red. masses -- 1.6391 1.6759 2.5206 Frc consts -- 1.0149 1.1760 1.9108 IR Inten -- 48.8787 68.2009 62.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.10 0.02 -0.11 0.04 -0.12 -0.09 2 6 0.04 0.11 -0.09 0.15 0.04 0.10 -0.02 0.30 0.03 3 8 0.04 -0.11 0.04 -0.04 0.03 -0.01 0.04 -0.11 0.05 4 1 -0.04 0.22 0.04 0.18 -0.43 -0.00 0.03 -0.02 0.06 5 16 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.02 -0.01 6 1 0.17 -0.03 -0.07 -0.13 0.03 0.03 -0.43 0.08 0.16 7 1 0.46 0.30 -0.09 0.22 -0.15 0.11 -0.07 0.36 0.04 8 1 -0.27 -0.45 -0.31 -0.11 -0.37 0.08 0.15 0.29 0.13 9 1 0.32 0.18 0.04 -0.11 -0.49 -0.06 -0.42 -0.20 -0.11 10 1 0.17 0.00 -0.15 0.27 0.30 0.20 -0.34 -0.21 0.01 13 14 15 A A A Frequencies -- 1234.6628 1315.0520 1408.8293 Red. masses -- 1.2288 1.3567 1.2157 Frc consts -- 1.1037 1.3823 1.4217 IR Inten -- 31.3441 25.1191 7.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 0.02 0.01 -0.09 -0.08 -0.10 -0.04 2 6 -0.11 0.02 -0.06 -0.06 -0.09 0.09 0.01 -0.01 -0.02 3 8 -0.00 0.03 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 4 1 0.22 -0.49 0.02 -0.21 0.49 -0.03 0.08 -0.19 0.02 5 16 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.07 -0.01 -0.03 0.05 -0.01 -0.02 -0.01 -0.00 0.01 7 1 0.76 -0.25 -0.03 0.55 0.47 0.07 -0.08 0.25 -0.04 8 1 0.06 0.16 -0.02 0.10 0.05 0.21 0.09 0.52 0.19 9 1 -0.07 0.07 -0.01 -0.11 -0.14 -0.07 0.32 0.37 -0.05 10 1 -0.09 -0.07 -0.01 -0.00 0.14 0.20 0.46 0.24 0.22 16 17 18 A A A Frequencies -- 1422.2984 1490.6938 1491.8690 Red. masses -- 1.2035 1.0460 1.0444 Frc consts -- 1.4344 1.3695 1.3696 IR Inten -- 46.1724 9.0301 3.9324 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.02 -0.01 -0.04 -0.03 0.03 -0.02 2 6 -0.00 -0.08 -0.06 0.02 0.00 -0.03 -0.02 0.02 -0.01 3 8 -0.01 0.02 0.05 -0.00 0.00 0.01 0.00 -0.00 0.00 4 1 0.20 -0.44 0.05 0.03 -0.09 0.01 0.01 -0.00 0.00 5 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 7 1 -0.15 0.78 -0.13 -0.06 0.01 -0.03 0.01 -0.06 -0.01 8 1 -0.01 -0.12 -0.04 0.02 -0.44 0.25 0.13 -0.02 0.60 9 1 -0.08 -0.21 0.02 0.05 0.48 -0.07 0.62 -0.27 0.06 10 1 -0.09 -0.07 -0.13 -0.45 0.09 0.52 -0.21 -0.18 -0.27 19 20 21 A A A Frequencies -- 2670.7339 3029.1520 3085.4947 Red. masses -- 1.0385 1.0361 1.0933 Frc consts -- 4.3642 5.6016 6.1328 IR Inten -- 1.0964 11.2311 1.8756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.03 -0.02 0.06 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 3 8 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 -0.01 5 16 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 0.35 0.82 0.44 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.01 0.04 0.62 8 1 -0.00 -0.00 0.00 0.48 -0.08 -0.13 0.42 -0.07 -0.10 9 1 0.00 0.00 -0.00 -0.05 0.06 0.71 0.03 -0.05 -0.52 10 1 0.00 0.00 -0.00 -0.16 0.41 -0.21 -0.13 0.33 -0.15 22 23 24 A A A Frequencies -- 3106.6192 3109.4527 3788.0503 Red. masses -- 1.0937 1.1026 1.0656 Frc consts -- 6.2191 6.2812 9.0094 IR Inten -- 22.0560 11.9911 29.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.07 -0.06 0.02 0.00 -0.00 0.00 2 6 0.00 -0.01 -0.07 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.06 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.04 0.99 5 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.01 0.06 0.77 0.00 -0.01 -0.11 -0.00 0.00 0.02 8 1 -0.39 0.06 0.09 -0.60 0.08 0.16 0.00 0.00 -0.00 9 1 -0.02 0.05 0.44 0.02 -0.02 -0.08 0.00 0.00 -0.00 10 1 0.06 -0.15 0.06 -0.24 0.65 -0.33 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.247387 399.039969 559.541965 X 0.993289 0.114357 0.017335 Y -0.114334 0.993440 -0.002263 Z -0.017480 0.000266 0.999847 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40617 0.21706 0.15479 Rotational constants (GHZ): 8.46313 4.52271 3.22539 Zero-point vibrational energy 207883.2 (Joules/Mol) 49.68528 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 318.95 401.92 423.64 448.54 595.71 (Kelvin) 658.34 907.45 1208.74 1297.75 1474.96 1570.20 1632.01 1776.40 1892.07 2026.99 2046.37 2144.78 2146.47 3842.59 4358.27 4439.34 4469.73 4473.81 5450.16 Zero-point correction= 0.079179 (Hartree/Particle) Thermal correction to Energy= 0.084767 Thermal correction to Enthalpy= 0.085711 Thermal correction to Gibbs Free Energy= 0.050858 Sum of electronic and zero-point Energies= -553.241224 Sum of electronic and thermal Energies= -553.235636 Sum of electronic and thermal Enthalpies= -553.234691 Sum of electronic and thermal Free Energies= -553.269545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.192 19.223 73.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.368 Vibrational 51.414 13.261 9.008 Vibration 1 0.648 1.808 1.945 Vibration 2 0.680 1.712 1.538 Vibration 3 0.689 1.684 1.448 Vibration 4 0.700 1.651 1.353 Vibration 5 0.778 1.440 0.912 Vibration 6 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.404626D-23 -23.392946 -53.864250 Total V=0 0.106320D+14 13.026616 29.994891 Vib (Bot) 0.191262D-35 -35.718371 -82.244588 Vib (Bot) 1 0.891642D+00 -0.049809 -0.114690 Vib (Bot) 2 0.688482D+00 -0.162108 -0.373267 Vib (Bot) 3 0.647892D+00 -0.188498 -0.434032 Vib (Bot) 4 0.605925D+00 -0.217581 -0.500999 Vib (Bot) 5 0.426009D+00 -0.370581 -0.853295 Vib (Bot) 6 0.372464D+00 -0.428915 -0.987614 Vib (V=0) 0.502564D+01 0.701192 1.614553 Vib (V=0) 1 0.152227D+01 0.182490 0.420200 Vib (V=0) 2 0.135089D+01 0.130619 0.300761 Vib (V=0) 3 0.131839D+01 0.120044 0.276412 Vib (V=0) 4 0.128559D+01 0.109101 0.251215 Vib (V=0) 5 0.115687D+01 0.063286 0.145722 Vib (V=0) 6 0.112348D+01 0.050566 0.116433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.781110D+05 4.892712 11.265886 ================================================== 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 = -0.504627 Inertia moments : X= 59.71535 , Y= 111.74257 , Z= 156.68771 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) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 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 0.000000D+00 0.000000D+00 3 0.983553D-02 0.181376D-01 0.000000D+00 4 0.293563D-02 -0.217291D-01 -0.208182D-02 0.000000D+00 5 0.308050D-02 0.160912D-01 -0.890045D-02 0.229997D-01 0.000000D+00 6 0.160889D-02 0.109074D-02 -0.240057D-02 0.000000D+00 0.000000D+00 7 0.460425D-02 -0.189494D+00 0.273111D+00 -0.256064D+00 0.633464D-02 8 0.865687D-01 0.499786D+00 -0.249825D+00 0.363047D+00 -0.172401D+00 9 0.391493D+00 -0.245429D-01 -0.456110D+00 -0.657633D+00 0.109185D+00 10 0.173027D+00 0.226888D+00 -0.450587D+00 0.231284D+00 -0.726622D-01 11 -0.428453D+00 0.239777D+00 -0.331694D+00 -0.268776D+00 0.218971D+00 12 0.461163D+00 -0.692615D-01 0.132637D+00 0.183294D+00 -0.610376D-01 13 0.481939D-01 0.125472D-01 0.243932D-01 0.237269D-01 -0.737804D-01 14 -0.344915D+00 -0.232574D+00 -0.264087D+00 0.408095D-01 -0.369829D+00 15 -0.246420D+00 -0.330579D-01 -0.130369D+00 -0.708393D-01 -0.179388D+00 16 -0.397229D-01 0.205210D+00 0.241421D+00 0.480605D-01 0.331873D+00 17 0.556660D-01 -0.790802D-01 -0.216948D-01 0.393687D-02 -0.452446D-01 18 -0.166311D+00 -0.423493D-02 0.642631D-01 0.000000D+00 0.118205D+00 19 0.176148D+00 -0.137789D+00 -0.121292D+00 0.168842D-01 -0.223071D+00 20 -0.274058D+00 -0.239383D-01 -0.123656D-01 0.145248D-01 -0.973152D-02 21 -0.165026D+00 0.194046D-01 -0.459620D-02 0.322336D-02 -0.751271D-01 22 -0.135642D+00 -0.254346D-01 0.374250D-02 0.592089D-02 0.172776D-01 23 -0.120718D+00 -0.739759D-01 -0.801957D-02 -0.215782D-01 -0.195632D+00 24 0.921393D-01 -0.173078D+00 -0.403811D-01 -0.316929D-01 -0.469618D+00 6 7 8 9 10 6 0.000000D+00 7 0.871740D-02 0.000000D+00 8 0.572910D-02 0.155907D+00 0.000000D+00 9 0.629482D-02 0.816359D-01 0.780265D-01 0.000000D+00 10 0.817643D-02 -0.306278D+00 -0.320636D+00 0.163543D-01 0.000000D+00 11 -0.630577D-02 -0.190966D-01 -0.169065D+00 -0.825643D-01 0.156135D+00 12 -0.278752D-01 -0.111590D+00 -0.102620D-01 0.126898D-01 -0.439103D-01 13 -0.602563D-01 0.136769D+00 0.986891D-02 -0.165843D+00 -0.102319D+00 14 -0.617103D-02 -0.224636D+00 0.846265D-01 0.319253D-01 -0.150325D+00 15 -0.374639D-01 0.228922D+00 0.238821D+00 0.176400D+00 -0.700390D-01 16 -0.672526D-01 0.461744D-01 -0.149846D+00 0.880406D-01 0.149893D+00 17 -0.146188D+00 -0.105066D+00 -0.960299D-02 -0.367680D-01 -0.684194D-02 18 -0.579705D-01 -0.182334D+00 -0.135676D+00 0.168137D-02 0.198250D-01 19 0.471809D-01 -0.451375D-01 0.859684D-01 0.974161D-01 0.428184D-02 20 -0.246315D+00 -0.609177D-01 -0.183272D-02 0.115864D-01 -0.138352D-01 21 -0.206849D+00 0.134775D+00 0.264612D-01 -0.498884D-01 0.710383D-02 22 -0.174321D+00 -0.957890D-01 -0.528373D-01 -0.462835D-01 -0.138576D-01 23 0.735041D+00 0.698252D-01 -0.877358D-01 -0.298706D-01 0.862787D-01 24 -0.372648D+00 0.165504D+00 -0.122531D+00 -0.105197D-01 0.177663D+00 11 12 13 14 15 11 0.000000D+00 12 0.193897D-01 0.000000D+00 13 0.310300D+00 -0.161233D+00 0.000000D+00 14 0.368758D-01 -0.139984D-01 0.268911D+00 0.000000D+00 15 -0.402822D-01 0.383584D-01 0.231416D+00 0.707420D-01 0.000000D+00 16 0.230213D-01 0.377031D-01 0.388862D-01 -0.162297D-02 -0.848569D-01 17 -0.115368D+00 0.161163D-01 -0.350658D-01 0.113018D+00 0.709971D-01 18 0.959924D-01 0.942617D-02 0.326584D+00 0.240010D-01 -0.188620D+00 19 -0.860157D-01 0.000000D+00 -0.546176D+00 -0.143013D+00 0.282103D+00 20 0.284103D-01 0.128354D-02 0.317142D-02 0.526474D-02 0.865221D-01 21 0.181269D-02 -0.418942D-02 -0.341385D-01 0.811319D-01 0.288397D-01 22 0.530814D-01 -0.740689D-01 -0.159304D-01 -0.134256D-01 -0.381750D-01 23 0.172919D-01 0.281913D-02 -0.136983D+00 0.904998D-01 -0.139280D+00 24 0.510663D-01 0.107938D+00 -0.162698D+00 0.148082D+00 -0.186303D+00 16 17 18 19 20 16 0.000000D+00 17 -0.306892D-01 0.000000D+00 18 -0.666995D-01 0.319984D-01 0.000000D+00 19 0.106537D+00 0.435192D-01 -0.929390D-01 0.000000D+00 20 0.387847D-01 0.906525D-01 0.622569D-01 -0.555632D-01 0.000000D+00 21 0.355655D-01 0.598327D-01 0.745653D-01 -0.573011D-01 0.495980D-02 22 0.215687D-01 0.251431D-01 -0.180351D+00 0.172183D+00 0.675446D-01 23 -0.359690D-01 -0.232123D+00 0.127239D+00 0.110504D+00 0.305879D-01 24 0.453845D-01 0.269295D+00 0.155550D+00 0.836543D-01 0.247000D-01 21 22 23 24 21 0.000000D+00 22 0.534975D-01 0.000000D+00 23 -0.147587D+00 0.136344D+00 0.000000D+00 24 -0.906929D-01 0.114420D+00 -0.274453D-02 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.163494D-02 0.000000D+00 3 0.142260D-02 0.275546D-01 0.000000D+00 4 0.147446D-02 -0.273771D-01 -0.248386D-02 0.000000D+00 5 -0.125994D-02 0.867721D-02 0.110316D-01 -0.172955D-01 0.000000D+00 6 -0.193524D-02 -0.116066D-02 0.000000D+00 -0.159171D-02 0.170581D-02 7 0.898953D-02 0.320340D+00 0.543629D+00 -0.573316D+00 0.136510D+00 8 0.344822D-01 0.442393D+00 -0.111783D-02 -0.370987D-01 0.722705D-01 9 0.184957D+00 0.000000D+00 -0.163530D+00 -0.129271D-01 -0.349768D-01 10 0.715131D-01 0.241212D-01 0.197093D+00 -0.361991D+00 0.685340D-01 11 -0.172503D+00 0.170742D+00 0.437981D+00 0.296041D+00 -0.185147D+00 12 0.208939D+00 -0.460347D-01 0.523085D+00 0.537561D+00 -0.720474D-01 13 0.445887D-02 -0.202307D+00 0.109235D+00 -0.113048D+00 0.214845D+00 14 -0.163501D+00 -0.428825D-01 -0.974250D-01 0.353464D-01 0.974248D-01 15 -0.531667D-01 -0.340715D+00 0.300527D+00 0.945624D-01 0.301215D+00 16 -0.140589D-01 0.133749D+00 -0.762337D-01 -0.796814D-01 -0.178946D+00 17 -0.293110D-01 0.100315D+00 -0.114174D+00 -0.228808D-01 -0.728683D-01 18 -0.562984D-01 0.164909D+00 -0.404812D-01 0.469369D-01 -0.174180D+00 19 0.261496D-01 -0.559791D-01 -0.114564D-01 -0.159192D-01 0.124798D+00 20 0.576452D+00 0.152056D-01 0.193709D-02 0.255942D-01 0.222778D-01 21 0.476390D+00 -0.466276D-01 -0.204685D-01 -0.728896D-01 -0.324613D-01 22 0.392901D+00 0.632462D-01 -0.298452D-01 0.117396D-01 -0.345758D-01 23 0.312171D+00 0.735182D-01 0.169429D-01 -0.204842D-01 -0.346294D+00 24 -0.175851D+00 0.106201D+00 0.471053D-01 -0.799035D-01 -0.609418D+00 6 7 8 9 10 6 0.000000D+00 7 -0.785142D-02 0.000000D+00 8 0.286737D-02 0.220417D+00 0.000000D+00 9 0.191321D-01 -0.291304D-01 -0.980553D-01 0.000000D+00 10 -0.841401D-02 0.000000D+00 0.342956D+00 -0.310986D-01 0.000000D+00 11 0.247085D-01 0.773762D-01 0.102174D+00 0.213018D-01 -0.130362D+00 12 0.394444D-01 0.467038D-01 -0.333376D-01 -0.115986D-01 -0.426100D-02 13 0.156222D+00 -0.103136D+00 0.588800D-01 -0.651602D-01 0.513731D-01 14 0.527620D-01 0.759201D-01 -0.174470D+00 0.906239D-01 0.105939D+00 15 0.825599D-01 -0.138428D+00 -0.204206D-01 -0.815185D-01 0.959119D-01 16 0.213650D+00 -0.144704D-01 0.277351D+00 0.114021D+00 -0.406865D-01 17 0.413526D+00 0.583321D-01 -0.117597D+00 -0.326252D-02 -0.136557D-01 18 0.788339D-02 0.167765D-01 -0.387432D-01 -0.154734D+00 -0.828697D-01 19 0.446993D-01 0.571470D-01 -0.186054D+00 -0.112227D-01 0.229576D-01 20 0.947060D-01 0.214415D-01 -0.609473D-01 -0.108479D+00 -0.626573D-01 21 0.109992D+00 -0.400134D-01 0.826439D-01 0.367167D-01 0.509580D-01 22 -0.405513D-01 0.193073D-01 -0.400347D-01 0.116655D+00 0.229157D-01 23 -0.173676D+00 -0.778570D-01 0.194197D-01 -0.887845D-01 0.119221D+00 24 0.771950D-01 -0.161968D+00 0.145964D-01 -0.613328D-01 0.233915D+00 11 12 13 14 15 11 0.000000D+00 12 -0.117287D+00 0.000000D+00 13 0.572839D-01 -0.447403D-01 0.000000D+00 14 -0.244558D+00 0.796336D-02 0.134435D+00 0.000000D+00 15 0.985551D-01 -0.808563D-01 -0.259765D-01 -0.305469D+00 0.000000D+00 16 -0.111017D+00 0.546699D-01 -0.183727D-01 0.660875D-01 0.661579D-01 17 0.688010D-01 -0.140244D-01 -0.371499D-01 0.109706D-01 -0.691144D-01 18 0.117901D+00 -0.190989D+00 0.116812D-01 -0.317909D+00 -0.745868D-01 19 0.237140D-01 0.201245D-01 -0.218491D-01 0.214850D+00 -0.131599D+00 20 0.970903D-01 -0.101087D-01 0.129180D+00 0.620655D-02 -0.101384D-01 21 -0.753626D-01 0.146704D-01 0.821999D-01 0.176090D+00 0.167012D-01 22 0.117299D-01 0.230935D-01 -0.825458D-01 -0.539091D-01 0.109807D+00 23 0.106030D-01 -0.112093D+00 -0.172848D+00 -0.223943D+00 -0.124053D-01 24 0.708031D-01 -0.184525D-01 0.192312D+00 -0.160562D+00 0.153353D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 -0.325851D+00 0.177915D+00 0.000000D+00 19 0.156375D+00 -0.177619D+00 -0.451841D+00 0.000000D+00 20 -0.265526D-02 0.213372D+00 -0.831753D-02 0.126800D+00 0.000000D+00 21 0.205651D+00 -0.406906D-02 -0.112224D+00 -0.136723D+00 0.773597D-02 22 0.119095D+00 0.198602D+00 -0.257847D-02 -0.274199D-01 0.691588D-01 23 -0.227281D+00 -0.519230D+00 -0.156271D-01 -0.938116D-01 -0.141862D+00 24 0.276749D+00 0.166973D+00 0.382561D-02 -0.220680D-01 -0.858204D-01 21 22 23 24 21 0.000000D+00 22 0.219937D-01 0.000000D+00 23 -0.661935D-01 0.212560D+00 0.000000D+00 24 0.197466D+00 -0.977329D-01 -0.229653D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.131132D-02 0.162830D-01 0.000000D+00 4 0.000000D+00 -0.161594D-01 -0.361836D-02 0.000000D+00 5 0.000000D+00 -0.280541D-01 -0.720758D-02 0.292727D-02 0.000000D+00 6 0.000000D+00 -0.147504D-02 0.221571D-02 0.000000D+00 -0.253481D-02 7 0.000000D+00 0.175566D+00 -0.483523D-01 0.912649D-01 0.630353D-01 8 0.965726D-02 0.516982D+00 0.871395D-01 -0.161161D-01 -0.522763D-01 9 0.482944D-01 0.175336D+00 0.436161D-01 -0.338040D-01 0.224281D-02 10 0.220455D-01 -0.691932D+00 -0.153773D+00 0.750623D-01 -0.987089D-02 11 -0.518239D-01 -0.393477D-01 -0.412272D-01 -0.276953D-01 0.249882D-01 12 0.515741D-01 0.000000D+00 -0.117842D+00 0.762086D-01 0.141714D+00 13 0.561118D-02 -0.538743D-02 0.123956D+00 -0.177045D+00 -0.258485D+00 14 -0.425043D-01 0.644393D-01 -0.177229D+00 0.253569D+00 0.276805D+00 15 -0.279430D-01 0.794403D-01 0.130007D+00 -0.212096D+00 -0.291434D+00 16 -0.467832D-02 -0.130389D+00 0.863687D-01 -0.125617D+00 -0.118641D+00 17 0.449008D-02 0.107832D-01 -0.977643D-01 0.143403D+00 0.180420D+00 18 -0.178158D-01 -0.693149D-01 -0.952558D-01 0.128177D+00 0.179989D+00 19 0.199098D-01 0.854116D-01 -0.677642D-01 0.108528D+00 0.101402D+00 20 -0.299028D-02 0.684629D-02 -0.392443D-01 0.641018D-01 0.739429D-01 21 0.222457D-02 0.339285D-02 0.963018D-01 -0.121716D+00 -0.155336D+00 22 0.105667D-02 -0.120867D-01 -0.571723D-01 0.862626D-01 0.110186D+00 23 0.134301D-02 -0.459864D-01 0.596855D-01 -0.886112D-01 -0.897464D-01 24 0.343464D-02 -0.411713D-01 0.128149D+00 -0.177517D+00 -0.201051D+00 6 7 8 9 10 6 0.000000D+00 7 0.650128D-02 0.000000D+00 8 -0.634124D-02 0.141061D+00 0.000000D+00 9 -0.334794D-01 -0.169085D+00 0.142077D-01 0.000000D+00 10 0.114681D-01 0.431504D+00 -0.254142D+00 0.751351D-01 0.000000D+00 11 -0.470770D-01 -0.601713D-01 -0.223005D-01 -0.451073D+00 -0.128623D+00 12 -0.624092D-01 0.844738D-01 0.106150D+00 -0.586708D+00 -0.689267D-01 13 -0.243980D+00 0.146812D+00 -0.249789D+00 0.833996D-01 -0.127862D+00 14 -0.918200D-01 0.310324D+00 0.138979D+00 -0.359599D-01 0.130841D+00 15 -0.128877D+00 0.160634D+00 -0.232867D+00 -0.165879D+00 -0.174497D+00 16 -0.346234D+00 -0.226801D+00 -0.299731D-01 0.106400D+00 0.331398D-01 17 -0.652588D+00 -0.228610D-01 0.139711D+00 0.440699D-01 0.598708D-01 18 0.324930D-01 -0.122386D+00 0.128181D+00 0.226372D-01 0.157515D-01 19 -0.120455D+00 0.174089D+00 0.143088D-01 0.121643D-02 0.105557D-02 20 0.201588D-01 0.163836D-01 0.788494D-01 0.258002D+00 0.117004D+00 21 -0.381806D-01 0.398775D-01 0.143193D-01 0.241932D+00 0.111109D+00 22 0.215315D+00 -0.136071D-01 0.101461D+00 0.232677D+00 0.953334D-01 23 -0.261758D+00 0.410875D-01 0.165050D+00 0.864687D-01 0.104100D+00 24 0.157668D+00 0.135888D+00 0.219535D+00 -0.141986D+00 0.254651D-01 11 12 13 14 15 11 0.000000D+00 12 -0.488262D+00 0.000000D+00 13 0.209362D-01 0.833858D-01 0.000000D+00 14 0.492659D-01 0.782818D-01 -0.338007D+00 0.000000D+00 15 -0.999152D-01 0.121841D+00 0.241375D+00 -0.273156D+00 0.000000D+00 16 -0.117550D+00 -0.138557D+00 -0.317311D+00 0.287857D-01 0.131816D-01 17 0.106332D+00 -0.967845D-01 0.158091D+00 -0.198782D-01 0.534061D-01 18 0.104780D+00 0.355514D-01 0.416002D+00 0.149438D+00 -0.295704D+00 19 0.115167D+00 0.333369D-01 0.178100D+00 0.624159D-01 -0.164910D+00 20 -0.240771D+00 0.344650D+00 0.227345D+00 -0.249974D+00 -0.363279D+00 21 -0.283550D+00 0.222022D+00 -0.142103D+00 -0.245891D+00 0.167035D+00 22 -0.173371D+00 0.220939D+00 0.371263D-01 0.198095D-02 -0.724773D-01 23 -0.237232D+00 0.152855D+00 0.112278D-01 -0.449889D-01 -0.609913D-01 24 -0.274416D-01 -0.659722D-01 0.167627D+00 0.325740D+00 0.251035D+00 16 17 18 19 20 16 0.000000D+00 17 -0.189120D-01 0.000000D+00 18 -0.299355D-01 0.360692D-01 0.000000D+00 19 -0.665132D-01 -0.579543D-01 0.719179D-01 0.000000D+00 20 -0.211716D+00 0.791913D-01 0.266186D-01 -0.375860D-01 0.000000D+00 21 -0.754867D-01 0.332045D+00 -0.119052D+00 0.993204D-01 -0.348741D+00 22 0.456967D+00 -0.150799D+00 -0.281525D+00 0.343103D+00 0.354803D+00 23 -0.281676D+00 -0.282922D+00 -0.110870D+00 0.116008D+00 -0.158103D-02 24 -0.148961D+00 0.851576D-01 -0.554686D-01 0.188823D+00 0.647840D-01 21 22 23 24 21 0.000000D+00 22 -0.394481D+00 0.000000D+00 23 -0.567523D-01 0.486193D-01 0.000000D+00 24 0.693354D-01 -0.154665D+00 -0.627332D-01 0.000000D+00 271 Coriolis couplings larger than .100D-02 along the X axis 272 Coriolis couplings larger than .100D-02 along the Y axis 269 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) -1.80482 0.02267 -1.85688 -0.18605 -0.06981 0.00947 Q( 2) -1.36777 -0.25066 0.79071 0.54181 -0.62666 -0.06559 Q( 3) 1.12275 0.23248 1.63841 0.13042 0.06881 1.13631 Q( 4) 1.67686 -0.34591 1.32154 0.00712 -0.44513 -1.43872 Q( 5) -2.65835 -0.46835 -2.97385 -0.22051 -0.20479 -1.88026 Q( 6) 2.29819 -0.77616 0.84125 -0.41100 -0.95787 2.13847 Q( 7) 0.39060 -0.04011 -0.75174 1.62638 -0.43604 -0.01029 Q( 8) -0.18733 -1.05964 0.24746 0.58311 0.96966 -0.62997 Q( 9) -1.76176 0.04018 -1.27208 0.68888 -2.48270 -0.54165 Q( 10) -0.20071 0.73091 0.32652 0.45660 -0.68816 0.02235 Q( 11) 1.61657 0.13126 0.86417 -1.51989 0.07513 -0.57816 Q( 12) -0.48435 0.21236 -1.89497 -0.82011 -0.17783 -0.95207 Q( 13) -0.90226 1.08380 0.95334 -0.19134 3.20711 1.17192 Q( 14) -1.85955 0.76156 -2.88046 1.78467 1.57523 -1.86344 Q( 15) -3.89202 -3.30119 -0.34070 -1.15479 -0.82533 -1.29319 Q( 16) -8.53825 -0.94772 -0.56723 0.87333 -0.60805 -7.88556 Q( 17) 4.73731 -3.50539 3.09539 -1.47874 -0.14727 7.45647 Q( 18) -3.95033 0.84881 -10.24301 -2.74728 0.47916 -10.59919 Q( 19) -7.41577 -0.17286 -3.61653 -0.41011 0.08913 -14.71125 Q( 20) -2.18857 5.43546 9.74386 0.61334 0.03326 8.33032 Q( 21) 4.26352 0.79734 -13.41104 1.24269 0.03541 -9.37449 Q( 22) -1.91931 -8.96626 0.88989 1.14546 1.14701 -0.67767 Q( 23) -0.40788 -0.46872 1.79822 -0.48112 1.00297 0.29027 Q( 24) -0.89385 0.32358 1.60195 -1.33034 0.42326 1.49752 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00014 -0.00004 -0.00000 Q( 2) -0.00012 -0.00004 -0.00003 Q( 3) -0.00017 -0.00006 -0.00000 Q( 4) -0.00017 -0.00005 -0.00001 Q( 5) -0.00013 -0.00004 -0.00001 Q( 6) -0.00016 -0.00002 -0.00002 Q( 7) -0.00050 0.00003 -0.00015 Q( 8) -0.00045 -0.00016 -0.00005 Q( 9) 0.00015 0.00000 -0.00017 Q( 10) 0.00068 0.00011 0.00014 Q( 11) 0.00005 -0.00000 -0.00006 Q( 12) -0.00002 0.00004 0.00020 Q( 13) -0.00063 -0.00004 -0.00018 Q( 14) 0.00062 -0.00010 0.00008 Q( 15) 0.00014 0.00014 0.00007 Q( 16) -0.00008 -0.00004 -0.00000 Q( 17) -0.00011 -0.00009 -0.00000 Q( 18) -0.00000 -0.00007 -0.00000 Q( 19) -0.00003 0.00008 -0.00009 Q( 20) -0.00001 -0.00004 -0.00007 Q( 21) -0.00029 -0.00016 0.00007 Q( 22) -0.00022 -0.00012 0.00013 Q( 23) 0.00071 0.00017 0.00005 Q( 24) 0.00062 0.00021 0.00008 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -4.25389 -1.11612 -0.00753 Q( 2) -3.60663 -1.05349 -0.80162 Q( 3) -5.11649 -1.65939 -0.14465 Q( 4) -5.00451 -1.48474 -0.21135 Q( 5) -3.80620 -1.16362 -0.33096 Q( 6) -4.79248 -0.55846 -0.71502 Q( 7) -15.12948 0.98961 -4.46218 Q( 8) -13.40273 -4.92010 -1.57991 Q( 9) 4.35365 0.03808 -5.10926 Q( 10) 20.49311 3.31556 4.07538 Q( 11) 1.64463 -0.11382 -1.79963 Q( 12) -0.58773 1.26266 6.01863 Q( 13) -19.00547 -1.09772 -5.27094 Q( 14) 18.45787 -2.91093 2.25584 Q( 15) 4.10525 4.26621 2.09645 Q( 16) -2.28273 -1.25031 -0.13017 Q( 17) -3.24519 -2.58064 -0.07644 Q( 18) -0.07092 -2.16358 -0.10777 Q( 19) -0.77679 2.54678 -2.66305 Q( 20) -0.44706 -1.20510 -2.17493 Q( 21) -8.68668 -4.68169 2.08772 Q( 22) -6.67946 -3.59232 3.87486 Q( 23) 21.22517 5.11987 1.39362 Q( 24) 18.56270 6.36006 2.35993 ================================================== 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 -0.1089172526D-05 -0.3265257088D-01 TauP bbaa -0.7674868559D-06 -0.2300867710D-01 TauP bbbb -0.3516220209D-06 -0.1054136299D-01 TauP ccaa -0.9697919582D-07 -0.2907363149D-02 TauP ccbb -0.1552581728D-06 -0.4654522926D-02 TauP cccc -0.9029932326D-07 -0.2707105608D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046273086 | [2B-A-C]/[A-C] Delta : 0.2476863457 | [B-C]/[A-C] Sigma : 7.0746472191 | [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 : 0.5524016802D-07 0.1656058575D-02 DELTA K : 0.1278424114D-06 0.3832619076D-02 DELTA JK : 0.8921055208D-07 0.2674465069D-02 delta J : 0.1633266861D-07 0.4896410867D-03 delta K : 0.1255835394D-06 0.3764899795D-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 0.282299762 0.282299729 8463.13297 b 0.150861295 0.150861428 4522.71183 c 0.107587438 0.107587339 3225.38727 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5113376182D-07 0.1532951614D-02 DJK 0.1138489893D-06 0.3413106834D-02 DK 0.1073103804D-06 0.3217084271D-02 dJ 0.1633266861D-07 0.4896410867D-03 R5 -0.3374039445D-07 -0.1011511579D-02 R6 -0.2053203102D-08 -0.6155348046D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4636456367D-07 0.1389974651D-02 D JK : 0.1424641782D-06 0.4270968616D-02 D K : 0.8346438964D-07 0.2502199453D-02 d 1 : -0.1633266861D-07 -0.4896410867D-03 d 2 : -0.4437802178D-08 -0.1330419623D-03 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 0.282299762 0.282299774 8463.13430 b 0.150861295 0.150861159 4522.70377 c 0.107587438 0.107587572 3225.39427 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.8790550524D-07 0.2635340749D-02 DJK 0.2079324175D-06 0.6233657054D-02 DK -0.2354479121D-07 -0.7058550829D-03 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5113376182D-07 0.1532951614D-02 DJK 0.1138489893D-06 0.3413106834D-02 DK 0.1073103804D-06 0.3217084271D-02 dJ 0.1633266861D-07 0.4896410867D-03 R5 -0.3374039445D-07 -0.1011511579D-02 R6 -0.2053203102D-08 -0.6155348046D-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 0.015892 0.015892 0.068643 2 0.019360 0.019360 0.101873 3 0.019378 0.019378 0.102059 4 0.019511 0.019511 0.103461 5 0.019873 0.019873 0.107345 6 0.022541 0.022541 0.138091 7 0.040352 0.040412 0.442552 8 0.040384 0.040444 0.443250 9 0.042326 0.042414 0.486905 10 0.042730 0.042826 0.496259 11 0.045777 0.045938 0.569560 12 0.048758 0.049011 0.646143 13 0.053072 0.053519 0.765542 14 0.055161 0.055733 0.826991 15 0.058723 0.059563 0.937239 16 0.066742 0.068482 1.210685 17 0.071656 0.074187 1.395553 18 0.095447 0.105001 2.476086 19 0.131564 0.164055 4.704438 20 0.145395 0.191013 5.745625 21 0.193100 0.303393 10.134458 22 0.204453 0.334645 11.361176 23 0.215499 0.366730 12.621987 24 0.271556 0.555204 20.042613 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.044752 0.054063 Y(1) (Angs) 0.036542 0.039895 Z(1) (Angs) 0.021819 0.023475 X(2) (Angs) 0.038311 0.039848 Y(2) (Angs) 0.036879 0.041005 Z(2) (Angs) 0.039643 0.042660 X(3) (Angs) 0.040180 0.047604 Y(3) (Angs) 0.034190 0.038047 Z(3) (Angs) 0.017657 0.020398 X(4) (Angs) 0.212867 0.266104 Y(4) (Angs) 0.141511 0.156780 Z(4) (Angs) 0.069828 0.072284 X(5) (Angs) 0.027657 0.033001 Y(5) (Angs) 0.018672 0.023240 Z(5) (Angs) 0.011129 0.014232 X(6) (Angs) 0.141291 0.152651 Y(6) (Angs) 0.145841 0.183505 Z(6) (Angs) 0.206039 0.267280 X(7) (Angs) 0.118712 0.120156 Y(7) (Angs) 0.112436 0.114575 Z(7) (Angs) 0.080685 0.082140 X(8) (Angs) 0.087174 0.092124 Y(8) (Angs) 0.142227 0.163516 Z(8) (Angs) 0.161762 0.208190 X(9) (Angs) 0.167480 0.212918 Y(9) (Angs) 0.151875 0.184411 Z(9) (Angs) 0.075709 0.078238 X(10) (Angs) 0.152014 0.184820 Y(10) (Angs) 0.094824 0.098093 Z(10) (Angs) 0.150230 0.192416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000183 0.000000026 0.000000199 2 6 0.000000089 0.000000111 -0.000000134 3 8 -0.000000112 -0.000000213 0.000000117 4 1 -0.000000091 -0.000000227 0.000000067 5 16 -0.000000215 -0.000000099 -0.000000166 6 1 -0.000000227 -0.000000134 -0.000000175 7 1 0.000000043 -0.000000036 0.000000096 8 1 0.000000177 0.000000134 0.000000114 9 1 0.000000040 0.000000157 -0.000000066 10 1 0.000000113 0.000000282 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000282 RMS 0.000000145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3365670839 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000073 -0.000042 0.000092 Rot= 1.000000 0.000027 0.000068 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320402055 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27740252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 8.16D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.76D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.11D-13 9.57D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84751 -19.14294 -10.26549 -10.17848 -7.93446 Alpha occ. eigenvalues -- -5.89810 -5.89470 -5.88856 -1.04896 -0.79337 Alpha occ. eigenvalues -- -0.71866 -0.62941 -0.51088 -0.48575 -0.44701 Alpha occ. eigenvalues -- -0.40914 -0.39593 -0.38269 -0.33565 -0.29682 Alpha occ. eigenvalues -- -0.25237 Alpha virt. eigenvalues -- -0.01206 0.01113 0.01718 0.02383 0.03506 Alpha virt. eigenvalues -- 0.05119 0.06453 0.06864 0.07204 0.07899 Alpha virt. eigenvalues -- 0.09973 0.10628 0.12180 0.13585 0.15268 Alpha virt. eigenvalues -- 0.17157 0.18155 0.19000 0.20102 0.21449 Alpha virt. eigenvalues -- 0.22800 0.23682 0.26932 0.28255 0.30123 Alpha virt. eigenvalues -- 0.31982 0.32673 0.33663 0.35582 0.38619 Alpha virt. eigenvalues -- 0.39164 0.41576 0.44284 0.45159 0.49879 Alpha virt. eigenvalues -- 0.52030 0.54701 0.55529 0.57858 0.58857 Alpha virt. eigenvalues -- 0.60302 0.63232 0.66325 0.68919 0.73434 Alpha virt. eigenvalues -- 0.77729 0.78742 0.84132 0.85924 0.91167 Alpha virt. eigenvalues -- 0.95084 0.99947 1.00859 1.06324 1.07406 Alpha virt. eigenvalues -- 1.13238 1.15012 1.19760 1.22230 1.27341 Alpha virt. eigenvalues -- 1.33424 1.39941 1.44262 1.47002 1.48849 Alpha virt. eigenvalues -- 1.56038 1.57561 1.66045 1.70326 1.73875 Alpha virt. eigenvalues -- 1.74377 1.78236 1.80365 1.88454 1.94677 Alpha virt. eigenvalues -- 1.99293 2.01234 2.09088 2.09999 2.14873 Alpha virt. eigenvalues -- 2.16287 2.20326 2.21104 2.25114 2.27821 Alpha virt. eigenvalues -- 2.31559 2.33311 2.38349 2.39681 2.42240 Alpha virt. eigenvalues -- 2.44028 2.48310 2.60756 2.64546 2.67912 Alpha virt. eigenvalues -- 2.71206 2.77501 2.80937 2.91880 3.09814 Alpha virt. eigenvalues -- 3.22874 3.26023 3.30959 3.34493 3.37824 Alpha virt. eigenvalues -- 3.41652 3.47361 3.51720 3.53930 3.58629 Alpha virt. eigenvalues -- 3.77352 3.94150 4.20440 4.21272 4.41227 Alpha virt. eigenvalues -- 5.05156 5.37907 5.74396 6.85891 6.96295 Alpha virt. eigenvalues -- 6.99915 7.13074 7.30016 7.95596 17.33582 Alpha virt. eigenvalues -- 17.39215 17.59510 23.81082 23.97588 49.93943 Alpha virt. eigenvalues -- 189.12020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207312 0.084996 -0.007036 -0.004229 0.095060 0.019156 2 C 0.084996 5.020464 0.136365 0.037572 0.078315 -0.035890 3 O -0.007036 0.136365 8.152741 0.232478 -0.044057 0.002605 4 H -0.004229 0.037572 0.232478 0.479511 -0.018184 -0.001767 5 S 0.095060 0.078315 -0.044057 -0.018184 15.894071 0.286194 6 H 0.019156 -0.035890 0.002605 -0.001767 0.286194 0.632111 7 H -0.069874 0.492540 -0.084482 0.010802 -0.061939 -0.005393 8 H 0.408842 -0.043366 0.000976 -0.001831 0.010325 -0.000257 9 H 0.408914 -0.016993 -0.010048 0.003791 -0.017548 0.000105 10 H 0.415199 -0.033322 0.007657 -0.000453 -0.008594 0.000100 7 8 9 10 1 C -0.069874 0.408842 0.408914 0.415199 2 C 0.492540 -0.043366 -0.016993 -0.033322 3 O -0.084482 0.000976 -0.010048 0.007657 4 H 0.010802 -0.001831 0.003791 -0.000453 5 S -0.061939 0.010325 -0.017548 -0.008594 6 H -0.005393 -0.000257 0.000105 0.000100 7 H 0.610687 -0.007384 0.006711 -0.003795 8 H -0.007384 0.549897 -0.028251 -0.025650 9 H 0.006711 -0.028251 0.554686 -0.029683 10 H -0.003795 -0.025650 -0.029683 0.541164 Mulliken charges: 1 1 C -0.558341 2 C 0.279319 3 O -0.387199 4 H 0.262309 5 S -0.213642 6 H 0.103035 7 H 0.112126 8 H 0.136700 9 H 0.128316 10 H 0.137377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155948 2 C 0.391445 3 O -0.124891 5 S -0.110607 APT charges: 1 1 C -0.028120 2 C 0.682915 3 O -0.666476 4 H 0.267882 5 S -0.242754 6 H 0.026435 7 H -0.049241 8 H -0.000876 9 H 0.001347 10 H 0.008888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018761 2 C 0.633674 3 O -0.398594 5 S -0.216319 Electronic spatial extent (au): = 413.8522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6279 Y= -0.4650 Z= -0.2018 Tot= 0.8070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1314 YY= -34.7328 ZZ= -31.3942 XY= 3.8050 XZ= 1.6198 YZ= -0.9327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7119 YY= -1.3134 ZZ= 2.0253 XY= 3.8050 XZ= 1.6198 YZ= -0.9327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1833 YYY= 1.2811 ZZZ= -0.5872 XYY= 1.3336 XXY= 3.2918 XXZ= 0.4751 XZZ= -5.1207 YZZ= 5.0109 YYZ= -3.0223 XYZ= 3.7028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3169 YYYY= -184.0449 ZZZZ= -63.1499 XXXY= 8.5534 XXXZ= 0.8858 YYYX= 1.7760 YYYZ= -6.8221 ZZZX= 4.1608 ZZZY= -2.1652 XXYY= -86.7783 XXZZ= -65.8110 YYZZ= -36.8177 XXYZ= 1.2089 YYXZ= 3.5458 ZZXY= -2.9235 N-N= 1.703365670839D+02 E-N=-1.650568094881D+03 KE= 5.521102192814D+02 Exact polarizability: 60.910 -0.368 49.497 0.178 -1.291 46.450 Approx polarizability: 83.829 -2.624 70.708 -0.524 -0.660 69.473 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 -0.000011215 0.000003256 -0.000007118 2 6 -0.000002041 0.000001098 -0.000002505 3 8 0.000004057 -0.000001686 -0.000011973 4 1 -0.000006147 -0.000003448 0.000000586 5 16 0.000019317 -0.000011150 0.000033848 6 1 -0.000003774 0.000004532 -0.000012481 7 1 -0.000000116 0.000000520 -0.000000269 8 1 0.000008558 -0.000008925 0.000012691 9 1 -0.000015289 0.000012209 0.000005064 10 1 0.000006650 0.000003593 -0.000017843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033848 RMS 0.000010557 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3309765896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000073 0.000042 -0.000092 Rot= 1.000000 -0.000027 -0.000068 -0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320402048 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27796405D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 8.17D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.07D-13 9.42D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84743 -19.14303 -10.26550 -10.17855 -7.93438 Alpha occ. eigenvalues -- -5.89801 -5.89461 -5.88847 -1.04906 -0.79333 Alpha occ. eigenvalues -- -0.71865 -0.62947 -0.51088 -0.48574 -0.44712 Alpha occ. eigenvalues -- -0.40910 -0.39597 -0.38270 -0.33583 -0.29674 Alpha occ. eigenvalues -- -0.25229 Alpha virt. eigenvalues -- -0.01204 0.01116 0.01717 0.02380 0.03503 Alpha virt. eigenvalues -- 0.05118 0.06451 0.06866 0.07203 0.07895 Alpha virt. eigenvalues -- 0.09983 0.10625 0.12196 0.13587 0.15254 Alpha virt. eigenvalues -- 0.17120 0.18196 0.19006 0.20081 0.21456 Alpha virt. eigenvalues -- 0.22782 0.23687 0.26921 0.28251 0.30102 Alpha virt. eigenvalues -- 0.31990 0.32671 0.33651 0.35593 0.38640 Alpha virt. eigenvalues -- 0.39169 0.41617 0.44239 0.45161 0.49861 Alpha virt. eigenvalues -- 0.52010 0.54676 0.55554 0.57887 0.58849 Alpha virt. eigenvalues -- 0.60291 0.63257 0.66315 0.68900 0.73440 Alpha virt. eigenvalues -- 0.77766 0.78736 0.84205 0.85870 0.91145 Alpha virt. eigenvalues -- 0.95030 0.99932 1.00799 1.06319 1.07443 Alpha virt. eigenvalues -- 1.13243 1.15014 1.19698 1.22225 1.27356 Alpha virt. eigenvalues -- 1.33491 1.39914 1.44260 1.47000 1.48843 Alpha virt. eigenvalues -- 1.56040 1.57558 1.66035 1.70347 1.73857 Alpha virt. eigenvalues -- 1.74381 1.78221 1.80311 1.88423 1.94745 Alpha virt. eigenvalues -- 1.99386 2.01178 2.09065 2.09991 2.14876 Alpha virt. eigenvalues -- 2.16286 2.20338 2.21055 2.25134 2.27818 Alpha virt. eigenvalues -- 2.31563 2.33353 2.38373 2.39655 2.42365 Alpha virt. eigenvalues -- 2.43940 2.48276 2.60767 2.64512 2.67924 Alpha virt. eigenvalues -- 2.71223 2.77513 2.80923 2.91882 3.09868 Alpha virt. eigenvalues -- 3.22817 3.26036 3.31093 3.34450 3.37804 Alpha virt. eigenvalues -- 3.41615 3.47312 3.51649 3.53935 3.58619 Alpha virt. eigenvalues -- 3.77368 3.94149 4.20441 4.21267 4.41232 Alpha virt. eigenvalues -- 5.05130 5.37918 5.74396 6.85881 6.96293 Alpha virt. eigenvalues -- 6.99912 7.13082 7.30017 7.95598 17.33584 Alpha virt. eigenvalues -- 17.39225 17.59514 23.81090 23.97589 49.93937 Alpha virt. eigenvalues -- 189.12022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208637 0.082895 -0.006311 -0.004382 0.094986 0.019196 2 C 0.082895 5.022402 0.136349 0.037404 0.078155 -0.035876 3 O -0.006311 0.136349 8.152337 0.232455 -0.044214 0.002552 4 H -0.004382 0.037404 0.232455 0.479604 -0.017945 -0.001774 5 S 0.094986 0.078155 -0.044214 -0.017945 15.894949 0.286196 6 H 0.019196 -0.035876 0.002552 -0.001774 0.286196 0.632009 7 H -0.070295 0.492738 -0.084493 0.010816 -0.061949 -0.005349 8 H 0.408683 -0.043122 0.001026 -0.001833 0.010308 -0.000257 9 H 0.409105 -0.016979 -0.010180 0.003873 -0.017583 0.000096 10 H 0.415218 -0.033599 0.007678 -0.000446 -0.008555 0.000107 7 8 9 10 1 C -0.070295 0.408683 0.409105 0.415218 2 C 0.492738 -0.043122 -0.016979 -0.033599 3 O -0.084493 0.001026 -0.010180 0.007678 4 H 0.010816 -0.001833 0.003873 -0.000446 5 S -0.061949 0.010308 -0.017583 -0.008555 6 H -0.005349 -0.000257 0.000096 0.000107 7 H 0.610788 -0.007463 0.006700 -0.003682 8 H -0.007463 0.550040 -0.028255 -0.025679 9 H 0.006700 -0.028255 0.554655 -0.029658 10 H -0.003682 -0.025679 -0.029658 0.541267 Mulliken charges: 1 1 C -0.557731 2 C 0.279635 3 O -0.387200 4 H 0.262227 5 S -0.214348 6 H 0.103100 7 H 0.112188 8 H 0.136553 9 H 0.128226 10 H 0.137350 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155602 2 C 0.391823 3 O -0.124973 5 S -0.111248 APT charges: 1 1 C -0.028015 2 C 0.683154 3 O -0.666201 4 H 0.267750 5 S -0.243246 6 H 0.026549 7 H -0.049245 8 H -0.001014 9 H 0.001206 10 H 0.009063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018760 2 C 0.633909 3 O -0.398451 5 S -0.216697 Electronic spatial extent (au): = 413.8884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6372 Y= -0.4644 Z= -0.2067 Tot= 0.8151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1302 YY= -34.7207 ZZ= -31.4069 XY= 3.8043 XZ= 1.6149 YZ= -0.9368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7109 YY= -1.3014 ZZ= 2.0124 XY= 3.8043 XZ= 1.6149 YZ= -0.9368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1549 YYY= 1.2538 ZZZ= -0.5926 XYY= 1.3584 XXY= 3.3067 XXZ= 0.4397 XZZ= -5.1673 YZZ= 5.0231 YYZ= -3.0111 XYZ= 3.6974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5177 YYYY= -183.9654 ZZZZ= -63.1414 XXXY= 8.5832 XXXZ= 0.7719 YYYX= 1.7649 YYYZ= -6.7721 ZZZX= 4.1569 ZZZY= -2.1712 XXYY= -86.7254 XXZZ= -65.8225 YYZZ= -36.8513 XXYZ= 1.1644 YYXZ= 3.5470 ZZXY= -2.9324 N-N= 1.703309765896D+02 E-N=-1.650556855041D+03 KE= 5.521101298154D+02 Exact polarizability: 60.921 -0.371 49.490 0.174 -1.291 46.458 Approx polarizability: 83.835 -2.626 70.731 -0.538 -0.672 69.467 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 0.000004805 -0.000012322 0.000003498 2 6 0.000001852 -0.000000640 0.000002416 3 8 -0.000003022 0.000001956 0.000007731 4 1 0.000006153 0.000003344 0.000003423 5 16 -0.000016822 0.000016016 -0.000030882 6 1 0.000001996 -0.000010368 0.000009469 7 1 0.000000306 -0.000000261 0.000000231 8 1 0.000004552 0.000005855 -0.000016853 9 1 0.000013217 -0.000011921 0.000009883 10 1 -0.000013035 0.000008340 0.000011084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030882 RMS 0.000010232 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3361829204 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000087 0.000065 -0.000175 Rot= 1.000000 0.000074 -0.000021 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401853 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27775276D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.17D-07 8.18D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.70D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.03D-13 9.43D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-16 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84741 -19.14306 -10.26550 -10.17855 -7.93436 Alpha occ. eigenvalues -- -5.89800 -5.89460 -5.88846 -1.04908 -0.79334 Alpha occ. eigenvalues -- -0.71863 -0.62949 -0.51089 -0.48573 -0.44718 Alpha occ. eigenvalues -- -0.40903 -0.39597 -0.38266 -0.33592 -0.29672 Alpha occ. eigenvalues -- -0.25227 Alpha virt. eigenvalues -- -0.01200 0.01116 0.01717 0.02379 0.03497 Alpha virt. eigenvalues -- 0.05118 0.06450 0.06868 0.07205 0.07891 Alpha virt. eigenvalues -- 0.09976 0.10630 0.12189 0.13618 0.15258 Alpha virt. eigenvalues -- 0.17127 0.18173 0.18991 0.20095 0.21452 Alpha virt. eigenvalues -- 0.22784 0.23665 0.26925 0.28244 0.30114 Alpha virt. eigenvalues -- 0.31993 0.32680 0.33646 0.35603 0.38631 Alpha virt. eigenvalues -- 0.39178 0.41616 0.44237 0.45144 0.49875 Alpha virt. eigenvalues -- 0.52025 0.54703 0.55542 0.57882 0.58851 Alpha virt. eigenvalues -- 0.60302 0.63225 0.66319 0.68902 0.73426 Alpha virt. eigenvalues -- 0.77737 0.78721 0.84173 0.85904 0.91162 Alpha virt. eigenvalues -- 0.95049 0.99941 1.00845 1.06297 1.07443 Alpha virt. eigenvalues -- 1.13248 1.15003 1.19677 1.22236 1.27350 Alpha virt. eigenvalues -- 1.33437 1.39950 1.44259 1.47002 1.48840 Alpha virt. eigenvalues -- 1.56049 1.57589 1.66042 1.70340 1.73874 Alpha virt. eigenvalues -- 1.74377 1.78204 1.80354 1.88411 1.94687 Alpha virt. eigenvalues -- 1.99390 2.01162 2.09035 2.10003 2.14899 Alpha virt. eigenvalues -- 2.16310 2.20312 2.21091 2.25141 2.27827 Alpha virt. eigenvalues -- 2.31559 2.33319 2.38371 2.39675 2.42285 Alpha virt. eigenvalues -- 2.43993 2.48271 2.60753 2.64517 2.67904 Alpha virt. eigenvalues -- 2.71248 2.77496 2.80920 2.91857 3.09859 Alpha virt. eigenvalues -- 3.22859 3.26045 3.31009 3.34490 3.37779 Alpha virt. eigenvalues -- 3.41638 3.47300 3.51677 3.53929 3.58621 Alpha virt. eigenvalues -- 3.77355 3.94150 4.20440 4.21264 4.41239 Alpha virt. eigenvalues -- 5.05128 5.37922 5.74399 6.85886 6.96295 Alpha virt. eigenvalues -- 6.99900 7.13085 7.30015 7.95604 17.33583 Alpha virt. eigenvalues -- 17.39229 17.59521 23.81088 23.97583 49.93933 Alpha virt. eigenvalues -- 189.12026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209919 0.081970 -0.006127 -0.004291 0.094599 0.019239 2 C 0.081970 5.022786 0.136507 0.037400 0.078340 -0.035975 3 O -0.006127 0.136507 8.152243 0.232427 -0.044128 0.002549 4 H -0.004291 0.037400 0.232427 0.479599 -0.017971 -0.001778 5 S 0.094599 0.078340 -0.044128 -0.017971 15.895108 0.286243 6 H 0.019239 -0.035975 0.002549 -0.001778 0.286243 0.631959 7 H -0.070487 0.492803 -0.084469 0.010807 -0.061923 -0.005316 8 H 0.408714 -0.043139 0.000992 -0.001844 0.010284 -0.000258 9 H 0.409070 -0.017068 -0.010113 0.003828 -0.017542 0.000102 10 H 0.415249 -0.033503 0.007666 -0.000448 -0.008537 0.000102 7 8 9 10 1 C -0.070487 0.408714 0.409070 0.415249 2 C 0.492803 -0.043139 -0.017068 -0.033503 3 O -0.084469 0.000992 -0.010113 0.007666 4 H 0.010807 -0.001844 0.003828 -0.000448 5 S -0.061923 0.010284 -0.017542 -0.008537 6 H -0.005316 -0.000258 0.000102 0.000102 7 H 0.610807 -0.007370 0.006708 -0.003773 8 H -0.007370 0.549895 -0.028271 -0.025648 9 H 0.006708 -0.028271 0.554562 -0.029666 10 H -0.003773 -0.025648 -0.029666 0.541212 Mulliken charges: 1 1 C -0.557854 2 C 0.279879 3 O -0.387548 4 H 0.262271 5 S -0.214474 6 H 0.103131 7 H 0.112212 8 H 0.136645 9 H 0.128390 10 H 0.137347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155472 2 C 0.392092 3 O -0.125277 5 S -0.111343 APT charges: 1 1 C -0.028096 2 C 0.683018 3 O -0.666101 4 H 0.267701 5 S -0.243250 6 H 0.026586 7 H -0.049283 8 H -0.000921 9 H 0.001354 10 H 0.008993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018671 2 C 0.633735 3 O -0.398400 5 S -0.216664 Electronic spatial extent (au): = 413.8483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6400 Y= -0.4635 Z= -0.2093 Tot= 0.8174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1277 YY= -34.7143 ZZ= -31.4151 XY= 3.8042 XZ= 1.6115 YZ= -0.9426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7087 YY= -1.2952 ZZ= 2.0039 XY= 3.8042 XZ= 1.6115 YZ= -0.9426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1358 YYY= 1.2547 ZZZ= -0.5801 XYY= 1.3622 XXY= 3.3234 XXZ= 0.4088 XZZ= -5.1713 YZZ= 5.0123 YYZ= -3.0065 XYZ= 3.6956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4148 YYYY= -184.0048 ZZZZ= -63.1567 XXXY= 8.5700 XXXZ= 0.7975 YYYX= 1.7837 YYYZ= -6.8028 ZZZX= 4.1662 ZZZY= -2.1908 XXYY= -86.6928 XXZZ= -65.8460 YYZZ= -36.8407 XXYZ= 1.1398 YYXZ= 3.5531 ZZXY= -2.9393 N-N= 1.703361829204D+02 E-N=-1.650567381508D+03 KE= 5.521102202700D+02 Exact polarizability: 60.920 -0.370 49.495 0.172 -1.288 46.461 Approx polarizability: 83.835 -2.623 70.748 -0.544 -0.673 69.465 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 -0.000010466 -0.000004655 0.000021952 2 6 0.000005311 0.000000442 -0.000010202 3 8 -0.000019030 -0.000010180 -0.000038425 4 1 0.000016233 0.000006363 0.000005921 5 16 0.000006248 0.000039677 -0.000019057 6 1 0.000003989 -0.000033056 0.000031944 7 1 0.000001664 0.000000602 -0.000000864 8 1 0.000003508 -0.000005593 0.000014778 9 1 -0.000014578 0.000006838 0.000002606 10 1 0.000007120 -0.000000437 -0.000008654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039677 RMS 0.000016114 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3313100615 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000087 -0.000065 0.000175 Rot= 1.000000 -0.000074 0.000021 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401859 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27762260D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.11D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.79D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 8.16D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-13 9.56D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-16 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84753 -19.14291 -10.26550 -10.17848 -7.93448 Alpha occ. eigenvalues -- -5.89811 -5.89472 -5.88858 -1.04893 -0.79336 Alpha occ. eigenvalues -- -0.71868 -0.62939 -0.51087 -0.48576 -0.44696 Alpha occ. eigenvalues -- -0.40920 -0.39592 -0.38273 -0.33556 -0.29684 Alpha occ. eigenvalues -- -0.25238 Alpha virt. eigenvalues -- -0.01211 0.01113 0.01718 0.02384 0.03511 Alpha virt. eigenvalues -- 0.05119 0.06453 0.06862 0.07202 0.07903 Alpha virt. eigenvalues -- 0.09980 0.10623 0.12188 0.13554 0.15265 Alpha virt. eigenvalues -- 0.17150 0.18179 0.19015 0.20088 0.21453 Alpha virt. eigenvalues -- 0.22798 0.23704 0.26928 0.28262 0.30111 Alpha virt. eigenvalues -- 0.31979 0.32664 0.33669 0.35572 0.38628 Alpha virt. eigenvalues -- 0.39155 0.41576 0.44286 0.45176 0.49865 Alpha virt. eigenvalues -- 0.52016 0.54674 0.55541 0.57862 0.58855 Alpha virt. eigenvalues -- 0.60290 0.63265 0.66321 0.68917 0.73447 Alpha virt. eigenvalues -- 0.77759 0.78757 0.84165 0.85889 0.91149 Alpha virt. eigenvalues -- 0.95064 0.99938 1.00813 1.06346 1.07407 Alpha virt. eigenvalues -- 1.13233 1.15023 1.19781 1.22219 1.27347 Alpha virt. eigenvalues -- 1.33478 1.39904 1.44264 1.46999 1.48852 Alpha virt. eigenvalues -- 1.56028 1.57530 1.66038 1.70333 1.73858 Alpha virt. eigenvalues -- 1.74382 1.78252 1.80322 1.88466 1.94736 Alpha virt. eigenvalues -- 1.99288 2.01250 2.09112 2.09992 2.14850 Alpha virt. eigenvalues -- 2.16265 2.20353 2.21068 2.25106 2.27811 Alpha virt. eigenvalues -- 2.31566 2.33346 2.38352 2.39664 2.42319 Alpha virt. eigenvalues -- 2.43976 2.48316 2.60769 2.64542 2.67932 Alpha virt. eigenvalues -- 2.71180 2.77517 2.80940 2.91904 3.09824 Alpha virt. eigenvalues -- 3.22831 3.26014 3.31042 3.34454 3.37849 Alpha virt. eigenvalues -- 3.41627 3.47373 3.51692 3.53936 3.58626 Alpha virt. eigenvalues -- 3.77365 3.94149 4.20445 4.21279 4.41221 Alpha virt. eigenvalues -- 5.05158 5.37903 5.74391 6.85886 6.96293 Alpha virt. eigenvalues -- 6.99927 7.13070 7.30019 7.95589 17.33582 Alpha virt. eigenvalues -- 17.39210 17.59502 23.81084 23.97598 49.93947 Alpha virt. eigenvalues -- 189.12014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206041 0.085917 -0.007223 -0.004323 0.095429 0.019114 2 C 0.085917 5.020084 0.136209 0.037582 0.078137 -0.035794 3 O -0.007223 0.136209 8.152836 0.232507 -0.044145 0.002607 4 H -0.004323 0.037582 0.232507 0.479515 -0.018157 -0.001762 5 S 0.095429 0.078137 -0.044145 -0.018157 15.893925 0.286149 6 H 0.019114 -0.035794 0.002607 -0.001762 0.286149 0.632154 7 H -0.069689 0.492481 -0.084505 0.010811 -0.061965 -0.005427 8 H 0.408811 -0.043350 0.001010 -0.001821 0.010350 -0.000257 9 H 0.408949 -0.016900 -0.010114 0.003835 -0.017590 0.000100 10 H 0.415169 -0.033415 0.007670 -0.000451 -0.008613 0.000104 7 8 9 10 1 C -0.069689 0.408811 0.408949 0.415169 2 C 0.492481 -0.043350 -0.016900 -0.033415 3 O -0.084505 0.001010 -0.010114 0.007670 4 H 0.010811 -0.001821 0.003835 -0.000451 5 S -0.061965 0.010350 -0.017590 -0.008613 6 H -0.005427 -0.000257 0.000100 0.000104 7 H 0.610668 -0.007476 0.006703 -0.003704 8 H -0.007476 0.550043 -0.028236 -0.025681 9 H 0.006703 -0.028236 0.554774 -0.029676 10 H -0.003704 -0.025681 -0.029676 0.541218 Mulliken charges: 1 1 C -0.558195 2 C 0.279049 3 O -0.386851 4 H 0.262266 5 S -0.213520 6 H 0.103011 7 H 0.112102 8 H 0.136606 9 H 0.128153 10 H 0.137380 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156056 2 C 0.391151 3 O -0.124586 5 S -0.110509 APT charges: 1 1 C -0.028056 2 C 0.683052 3 O -0.666571 4 H 0.267929 5 S -0.242747 6 H 0.026397 7 H -0.049203 8 H -0.000967 9 H 0.001204 10 H 0.008962 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018857 2 C 0.633848 3 O -0.398642 5 S -0.216349 Electronic spatial extent (au): = 413.8922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6252 Y= -0.4660 Z= -0.1992 Tot= 0.8047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1339 YY= -34.7392 ZZ= -31.3859 XY= 3.8050 XZ= 1.6232 YZ= -0.9270 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7142 YY= -1.3196 ZZ= 2.0338 XY= 3.8050 XZ= 1.6232 YZ= -0.9270 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2018 YYY= 1.2799 ZZZ= -0.5999 XYY= 1.3296 XXY= 3.2747 XXZ= 0.5061 XZZ= -5.1165 YZZ= 5.0216 YYZ= -3.0268 XYZ= 3.7043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4201 YYYY= -184.0049 ZZZZ= -63.1344 XXXY= 8.5661 XXXZ= 0.8601 YYYX= 1.7575 YYYZ= -6.7916 ZZZX= 4.1515 ZZZY= -2.1455 XXYY= -86.8107 XXZZ= -65.7873 YYZZ= -36.8283 XXYZ= 1.2333 YYXZ= 3.5397 ZZXY= -2.9166 N-N= 1.703313100615D+02 E-N=-1.650557479898D+03 KE= 5.521101386516D+02 Exact polarizability: 60.911 -0.368 49.492 0.180 -1.293 46.447 Approx polarizability: 83.828 -2.627 70.692 -0.518 -0.658 69.474 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 0.000008173 0.000003019 -0.000023526 2 6 -0.000006147 -0.000000693 0.000010488 3 8 0.000020713 0.000010289 0.000025844 4 1 -0.000017118 -0.000006229 0.000005684 5 16 0.000003283 -0.000019938 0.000029702 6 1 -0.000011991 0.000012563 -0.000042633 7 1 -0.000001368 -0.000000611 0.000000876 8 1 -0.000000245 0.000005110 -0.000015641 9 1 0.000013840 -0.000006684 0.000001909 10 1 -0.000009141 0.000003173 0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042633 RMS 0.000014623 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3377983896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000041 0.000047 -0.000001 Rot= 1.000000 0.000007 0.000004 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401800 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27780771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 8.08D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.78D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.11D-13 9.48D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-16 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84752 -19.14292 -10.26549 -10.17850 -7.93447 Alpha occ. eigenvalues -- -5.89811 -5.89471 -5.88857 -1.04898 -0.79330 Alpha occ. eigenvalues -- -0.71874 -0.62939 -0.51086 -0.48573 -0.44697 Alpha occ. eigenvalues -- -0.40925 -0.39594 -0.38275 -0.33564 -0.29684 Alpha occ. eigenvalues -- -0.25234 Alpha virt. eigenvalues -- -0.01208 0.01113 0.01723 0.02380 0.03504 Alpha virt. eigenvalues -- 0.05119 0.06452 0.06862 0.07203 0.07898 Alpha virt. eigenvalues -- 0.09976 0.10624 0.12191 0.13595 0.15264 Alpha virt. eigenvalues -- 0.17129 0.18174 0.19012 0.20090 0.21448 Alpha virt. eigenvalues -- 0.22784 0.23681 0.26926 0.28261 0.30111 Alpha virt. eigenvalues -- 0.31985 0.32671 0.33650 0.35606 0.38639 Alpha virt. eigenvalues -- 0.39165 0.41597 0.44260 0.45163 0.49865 Alpha virt. eigenvalues -- 0.52023 0.54690 0.55543 0.57866 0.58841 Alpha virt. eigenvalues -- 0.60296 0.63240 0.66322 0.68920 0.73429 Alpha virt. eigenvalues -- 0.77747 0.78754 0.84145 0.85909 0.91141 Alpha virt. eigenvalues -- 0.95058 0.99930 1.00823 1.06344 1.07414 Alpha virt. eigenvalues -- 1.13231 1.15019 1.19789 1.22228 1.27336 Alpha virt. eigenvalues -- 1.33459 1.39910 1.44261 1.46994 1.48841 Alpha virt. eigenvalues -- 1.56021 1.57601 1.66067 1.70311 1.73870 Alpha virt. eigenvalues -- 1.74381 1.78250 1.80328 1.88475 1.94729 Alpha virt. eigenvalues -- 1.99299 2.01180 2.09095 2.10000 2.14860 Alpha virt. eigenvalues -- 2.16290 2.20326 2.21077 2.25122 2.27821 Alpha virt. eigenvalues -- 2.31548 2.33342 2.38325 2.39671 2.42265 Alpha virt. eigenvalues -- 2.43964 2.48288 2.60748 2.64543 2.67924 Alpha virt. eigenvalues -- 2.71238 2.77495 2.80929 2.91891 3.09830 Alpha virt. eigenvalues -- 3.22830 3.25994 3.30993 3.34457 3.37860 Alpha virt. eigenvalues -- 3.41623 3.47395 3.51721 3.53928 3.58593 Alpha virt. eigenvalues -- 3.77375 3.94143 4.20447 4.21274 4.41214 Alpha virt. eigenvalues -- 5.05160 5.37915 5.74390 6.85883 6.96289 Alpha virt. eigenvalues -- 6.99926 7.13055 7.30017 7.95590 17.33578 Alpha virt. eigenvalues -- 17.39213 17.59492 23.81087 23.97596 49.93947 Alpha virt. eigenvalues -- 189.12002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209115 0.083180 -0.006617 -0.004240 0.094994 0.019149 2 C 0.083180 5.021373 0.136300 0.037387 0.078929 -0.035949 3 O -0.006617 0.136300 8.152645 0.232649 -0.044060 0.002602 4 H -0.004240 0.037387 0.232649 0.479386 -0.018255 -0.001784 5 S 0.094994 0.078929 -0.044060 -0.018255 15.893631 0.286293 6 H 0.019149 -0.035949 0.002602 -0.001784 0.286293 0.632000 7 H -0.070450 0.492861 -0.084453 0.010796 -0.061859 -0.005384 8 H 0.408766 -0.043197 0.000950 -0.001828 0.010297 -0.000256 9 H 0.409040 -0.017037 -0.010087 0.003820 -0.017518 0.000099 10 H 0.414964 -0.033205 0.007660 -0.000452 -0.008587 0.000102 7 8 9 10 1 C -0.070450 0.408766 0.409040 0.414964 2 C 0.492861 -0.043197 -0.017037 -0.033205 3 O -0.084453 0.000950 -0.010087 0.007660 4 H 0.010796 -0.001828 0.003820 -0.000452 5 S -0.061859 0.010297 -0.017518 -0.008587 6 H -0.005384 -0.000256 0.000099 0.000102 7 H 0.610790 -0.007429 0.006708 -0.003735 8 H -0.007429 0.549939 -0.028240 -0.025678 9 H 0.006708 -0.028240 0.554656 -0.029680 10 H -0.003735 -0.025678 -0.029680 0.541333 Mulliken charges: 1 1 C -0.557900 2 C 0.279359 3 O -0.387590 4 H 0.262520 5 S -0.213865 6 H 0.103128 7 H 0.112154 8 H 0.136677 9 H 0.128238 10 H 0.137279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155706 2 C 0.391513 3 O -0.125070 5 S -0.110737 APT charges: 1 1 C -0.028032 2 C 0.682697 3 O -0.666300 4 H 0.267926 5 S -0.242813 6 H 0.026577 7 H -0.049317 8 H -0.000913 9 H 0.001289 10 H 0.008884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018771 2 C 0.633380 3 O -0.398374 5 S -0.216235 Electronic spatial extent (au): = 413.8620 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6277 Y= -0.4632 Z= -0.2038 Tot= 0.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1424 YY= -34.7142 ZZ= -31.4056 XY= 3.8143 XZ= 1.6012 YZ= -0.9378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7217 YY= -1.2934 ZZ= 2.0151 XY= 3.8143 XZ= 1.6012 YZ= -0.9378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1665 YYY= 1.2813 ZZZ= -0.5874 XYY= 1.3665 XXY= 3.2880 XXZ= 0.4660 XZZ= -5.1325 YZZ= 5.0122 YYZ= -3.0213 XYZ= 3.6823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5040 YYYY= -183.9288 ZZZZ= -63.1532 XXXY= 8.4702 XXXZ= 0.7887 YYYX= 1.6658 YYYZ= -6.7967 ZZZX= 4.1617 ZZZY= -2.1542 XXYY= -86.7582 XXZZ= -65.8483 YYZZ= -36.8272 XXYZ= 1.2154 YYXZ= 3.5355 ZZXY= -2.9512 N-N= 1.703377983896D+02 E-N=-1.650570347744D+03 KE= 5.521102622780D+02 Exact polarizability: 60.904 -0.353 49.495 0.169 -1.296 46.455 Approx polarizability: 83.807 -2.601 70.727 -0.546 -0.679 69.466 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 0.000083462 0.000019079 -0.000010860 2 6 0.000003527 0.000064380 -0.000001947 3 8 -0.000085585 0.000052201 0.000000720 4 1 -0.000031211 -0.000005790 0.000006607 5 16 -0.000011544 -0.000121313 0.000003280 6 1 0.000011550 -0.000014989 0.000007623 7 1 0.000001327 0.000006037 -0.000000205 8 1 0.000005679 -0.000006162 -0.000003207 9 1 0.000010215 0.000002483 -0.000000774 10 1 0.000012581 0.000004073 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121313 RMS 0.000035774 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3299217762 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000041 -0.000047 0.000001 Rot= 1.000000 -0.000007 -0.000004 -0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401795 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27756544D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.79D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 8.25D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.08D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.76D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84741 -19.14305 -10.26550 -10.17852 -7.93437 Alpha occ. eigenvalues -- -5.89800 -5.89460 -5.88846 -1.04903 -0.79340 Alpha occ. eigenvalues -- -0.71857 -0.62950 -0.51091 -0.48576 -0.44717 Alpha occ. eigenvalues -- -0.40899 -0.39596 -0.38265 -0.33584 -0.29672 Alpha occ. eigenvalues -- -0.25231 Alpha virt. eigenvalues -- -0.01202 0.01116 0.01712 0.02382 0.03505 Alpha virt. eigenvalues -- 0.05118 0.06451 0.06868 0.07204 0.07896 Alpha virt. eigenvalues -- 0.09980 0.10629 0.12186 0.13578 0.15258 Alpha virt. eigenvalues -- 0.17148 0.18178 0.18993 0.20093 0.21457 Alpha virt. eigenvalues -- 0.22798 0.23688 0.26927 0.28245 0.30113 Alpha virt. eigenvalues -- 0.31987 0.32673 0.33665 0.35569 0.38620 Alpha virt. eigenvalues -- 0.39168 0.41596 0.44263 0.45156 0.49876 Alpha virt. eigenvalues -- 0.52018 0.54687 0.55541 0.57879 0.58866 Alpha virt. eigenvalues -- 0.60296 0.63250 0.66318 0.68899 0.73445 Alpha virt. eigenvalues -- 0.77749 0.78724 0.84193 0.85885 0.91170 Alpha virt. eigenvalues -- 0.95055 0.99949 1.00835 1.06299 1.07435 Alpha virt. eigenvalues -- 1.13250 1.15007 1.19669 1.22227 1.27361 Alpha virt. eigenvalues -- 1.33457 1.39944 1.44263 1.47009 1.48851 Alpha virt. eigenvalues -- 1.56057 1.57518 1.66014 1.70362 1.73862 Alpha virt. eigenvalues -- 1.74377 1.78206 1.80348 1.88403 1.94695 Alpha virt. eigenvalues -- 1.99380 2.01231 2.09053 2.09993 2.14890 Alpha virt. eigenvalues -- 2.16283 2.20339 2.21083 2.25127 2.27818 Alpha virt. eigenvalues -- 2.31577 2.33323 2.38397 2.39668 2.42341 Alpha virt. eigenvalues -- 2.44005 2.48301 2.60773 2.64515 2.67912 Alpha virt. eigenvalues -- 2.71193 2.77519 2.80932 2.91869 3.09853 Alpha virt. eigenvalues -- 3.22861 3.26066 3.31058 3.34486 3.37767 Alpha virt. eigenvalues -- 3.41643 3.47277 3.51648 3.53937 3.58655 Alpha virt. eigenvalues -- 3.77344 3.94155 4.20440 4.21270 4.41245 Alpha virt. eigenvalues -- 5.05126 5.37910 5.74399 6.85889 6.96299 Alpha virt. eigenvalues -- 6.99902 7.13101 7.30017 7.95605 17.33587 Alpha virt. eigenvalues -- 17.39227 17.59532 23.81085 23.97587 49.93932 Alpha virt. eigenvalues -- 189.12041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206845 0.084691 -0.006729 -0.004371 0.095042 0.019203 2 C 0.084691 5.021516 0.136413 0.037592 0.077544 -0.035818 3 O -0.006729 0.136413 8.152437 0.232283 -0.044210 0.002556 4 H -0.004371 0.037592 0.232283 0.479729 -0.017876 -0.001757 5 S 0.095042 0.077544 -0.044210 -0.017876 15.895393 0.286097 6 H 0.019203 -0.035818 0.002556 -0.001757 0.286097 0.632122 7 H -0.069722 0.492422 -0.084522 0.010822 -0.062030 -0.005358 8 H 0.408761 -0.043292 0.001052 -0.001836 0.010337 -0.000258 9 H 0.408979 -0.016929 -0.010141 0.003843 -0.017614 0.000102 10 H 0.415457 -0.033714 0.007675 -0.000447 -0.008564 0.000105 7 8 9 10 1 C -0.069722 0.408761 0.408979 0.415457 2 C 0.492422 -0.043292 -0.016929 -0.033714 3 O -0.084522 0.001052 -0.010141 0.007675 4 H 0.010822 -0.001836 0.003843 -0.000447 5 S -0.062030 0.010337 -0.017614 -0.008564 6 H -0.005358 -0.000258 0.000102 0.000105 7 H 0.610684 -0.007418 0.006703 -0.003742 8 H -0.007418 0.549998 -0.028266 -0.025651 9 H 0.006703 -0.028266 0.554681 -0.029662 10 H -0.003742 -0.025651 -0.029662 0.541096 Mulliken charges: 1 1 C -0.558154 2 C 0.279575 3 O -0.386814 4 H 0.262019 5 S -0.214119 6 H 0.103006 7 H 0.112161 8 H 0.136574 9 H 0.128304 10 H 0.137448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155828 2 C 0.391735 3 O -0.124794 5 S -0.111113 APT charges: 1 1 C -0.028121 2 C 0.683377 3 O -0.666375 4 H 0.267703 5 S -0.243187 6 H 0.026407 7 H -0.049170 8 H -0.000974 9 H 0.001269 10 H 0.009071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018755 2 C 0.634207 3 O -0.398672 5 S -0.216780 Electronic spatial extent (au): = 413.8782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6374 Y= -0.4662 Z= -0.2046 Tot= 0.8158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1190 YY= -34.7392 ZZ= -31.3955 XY= 3.7951 XZ= 1.6336 YZ= -0.9316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7011 YY= -1.3213 ZZ= 2.0224 XY= 3.7951 XZ= 1.6336 YZ= -0.9316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1712 YYY= 1.2532 ZZZ= -0.5925 XYY= 1.3253 XXY= 3.3104 XXZ= 0.4488 XZZ= -5.1555 YZZ= 5.0217 YYZ= -3.0120 XYZ= 3.7179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3293 YYYY= -184.0804 ZZZZ= -63.1377 XXXY= 8.6666 XXXZ= 0.8693 YYYX= 1.8759 YYYZ= -6.7974 ZZZX= 4.1561 ZZZY= -2.1820 XXYY= -86.7449 XXZZ= -65.7851 YYZZ= -36.8417 XXYZ= 1.1579 YYXZ= 3.5574 ZZXY= -2.9047 N-N= 1.703299217762D+02 E-N=-1.650555013609D+03 KE= 5.521101517728D+02 Exact polarizability: 60.927 -0.386 49.491 0.182 -1.286 46.453 Approx polarizability: 83.856 -2.650 70.711 -0.516 -0.653 69.473 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 -0.000084249 -0.000018757 0.000011184 2 6 -0.000004078 -0.000064580 0.000001312 3 8 0.000087548 -0.000051427 -0.000018732 4 1 0.000029796 0.000004888 0.000011258 5 16 0.000013334 0.000123081 -0.000002044 6 1 -0.000012350 0.000012030 -0.000008901 7 1 -0.000001047 -0.000005923 0.000000327 8 1 -0.000004994 0.000006427 0.000003087 9 1 -0.000010535 -0.000002366 0.000001090 10 1 -0.000013425 -0.000003373 0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123081 RMS 0.000036329 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3624632699 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000209 0.000020 -0.000038 Rot= 1.000000 -0.000011 0.000009 -0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401725 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27853685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.16D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 8.12D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.77D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.12D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-16 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84752 -19.14296 -10.26548 -10.17846 -7.93448 Alpha occ. eigenvalues -- -5.89811 -5.89471 -5.88858 -1.04897 -0.79346 Alpha occ. eigenvalues -- -0.71864 -0.62942 -0.51094 -0.48575 -0.44693 Alpha occ. eigenvalues -- -0.40933 -0.39591 -0.38263 -0.33568 -0.29685 Alpha occ. eigenvalues -- -0.25238 Alpha virt. eigenvalues -- -0.01205 0.01116 0.01723 0.02381 0.03506 Alpha virt. eigenvalues -- 0.05116 0.06449 0.06863 0.07203 0.07896 Alpha virt. eigenvalues -- 0.09981 0.10629 0.12198 0.13588 0.15260 Alpha virt. eigenvalues -- 0.17133 0.18186 0.19014 0.20084 0.21455 Alpha virt. eigenvalues -- 0.22784 0.23681 0.26931 0.28257 0.30111 Alpha virt. eigenvalues -- 0.31984 0.32679 0.33656 0.35583 0.38630 Alpha virt. eigenvalues -- 0.39160 0.41606 0.44258 0.45155 0.49868 Alpha virt. eigenvalues -- 0.52025 0.54687 0.55534 0.57885 0.58855 Alpha virt. eigenvalues -- 0.60300 0.63256 0.66311 0.68917 0.73438 Alpha virt. eigenvalues -- 0.77771 0.78746 0.84167 0.85907 0.91161 Alpha virt. eigenvalues -- 0.95068 0.99939 1.00860 1.06342 1.07400 Alpha virt. eigenvalues -- 1.13222 1.14987 1.19793 1.22223 1.27344 Alpha virt. eigenvalues -- 1.33471 1.39908 1.44263 1.47007 1.48862 Alpha virt. eigenvalues -- 1.56016 1.57583 1.66022 1.70326 1.73887 Alpha virt. eigenvalues -- 1.74357 1.78258 1.80330 1.88479 1.94687 Alpha virt. eigenvalues -- 1.99333 2.01240 2.09095 2.10024 2.14862 Alpha virt. eigenvalues -- 2.16299 2.20333 2.21061 2.25129 2.27811 Alpha virt. eigenvalues -- 2.31580 2.33337 2.38366 2.39673 2.42287 Alpha virt. eigenvalues -- 2.44048 2.48309 2.60732 2.64551 2.67937 Alpha virt. eigenvalues -- 2.71241 2.77523 2.80920 2.91904 3.09797 Alpha virt. eigenvalues -- 3.22866 3.26032 3.31024 3.34459 3.37861 Alpha virt. eigenvalues -- 3.41613 3.47414 3.51693 3.53931 3.58653 Alpha virt. eigenvalues -- 3.77336 3.94142 4.20454 4.21276 4.41210 Alpha virt. eigenvalues -- 5.05136 5.37912 5.74377 6.85878 6.96287 Alpha virt. eigenvalues -- 6.99915 7.13063 7.30017 7.95604 17.33581 Alpha virt. eigenvalues -- 17.39221 17.59529 23.81083 23.97601 49.93940 Alpha virt. eigenvalues -- 189.12032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209247 0.083276 -0.006484 -0.004269 0.094462 0.019223 2 C 0.083276 5.021737 0.136134 0.037554 0.078965 -0.036120 3 O -0.006484 0.136134 8.152559 0.232575 -0.043919 0.002651 4 H -0.004269 0.037554 0.232575 0.479383 -0.018290 -0.001781 5 S 0.094462 0.078965 -0.043919 -0.018290 15.893840 0.286339 6 H 0.019223 -0.036120 0.002651 -0.001781 0.286339 0.632047 7 H -0.070295 0.492838 -0.084549 0.010795 -0.061873 -0.005360 8 H 0.408548 -0.043094 0.000993 -0.001819 0.010355 -0.000258 9 H 0.409216 -0.017114 -0.010097 0.003817 -0.017617 0.000102 10 H 0.415059 -0.033237 0.007640 -0.000454 -0.008684 0.000105 7 8 9 10 1 C -0.070295 0.408548 0.409216 0.415059 2 C 0.492838 -0.043094 -0.017114 -0.033237 3 O -0.084549 0.000993 -0.010097 0.007640 4 H 0.010795 -0.001819 0.003817 -0.000454 5 S -0.061873 0.010355 -0.017617 -0.008684 6 H -0.005360 -0.000258 0.000102 0.000105 7 H 0.610734 -0.007412 0.006699 -0.003725 8 H -0.007412 0.550022 -0.028215 -0.025664 9 H 0.006699 -0.028215 0.554553 -0.029700 10 H -0.003725 -0.025664 -0.029700 0.541246 Mulliken charges: 1 1 C -0.557983 2 C 0.279061 3 O -0.387503 4 H 0.262490 5 S -0.213579 6 H 0.103051 7 H 0.112149 8 H 0.136546 9 H 0.128356 10 H 0.137413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155668 2 C 0.391210 3 O -0.125014 5 S -0.110528 APT charges: 1 1 C -0.028247 2 C 0.682465 3 O -0.666272 4 H 0.267923 5 S -0.242502 6 H 0.026453 7 H -0.049208 8 H -0.000927 9 H 0.001337 10 H 0.008978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018858 2 C 0.633257 3 O -0.398350 5 S -0.216049 Electronic spatial extent (au): = 413.6887 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6227 Y= -0.4626 Z= -0.2039 Tot= 0.8021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1409 YY= -34.7166 ZZ= -31.4063 XY= 3.8138 XZ= 1.6002 YZ= -0.9415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7196 YY= -1.2953 ZZ= 2.0150 XY= 3.8138 XZ= 1.6002 YZ= -0.9415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1879 YYY= 1.2848 ZZZ= -0.5826 XYY= 1.3636 XXY= 3.2794 XXZ= 0.4707 XZZ= -5.1361 YZZ= 5.0185 YYZ= -3.0286 XYZ= 3.6777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.0569 YYYY= -184.0911 ZZZZ= -63.1581 XXXY= 8.6093 XXXZ= 0.7972 YYYX= 1.7834 YYYZ= -6.8287 ZZZX= 4.1589 ZZZY= -2.1726 XXYY= -86.7225 XXZZ= -65.7804 YYZZ= -36.8497 XXYZ= 1.2045 YYXZ= 3.5390 ZZXY= -2.9127 N-N= 1.703624632699D+02 E-N=-1.650619746408D+03 KE= 5.521108110057D+02 Exact polarizability: 60.882 -0.361 49.499 0.168 -1.292 46.450 Approx polarizability: 83.790 -2.610 70.731 -0.546 -0.678 69.460 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 -0.000095204 0.000035315 0.000003850 2 6 0.000007341 -0.000024614 -0.000027716 3 8 -0.000033841 -0.000042643 -0.000008644 4 1 -0.000037642 -0.000014905 0.000009512 5 16 0.000188876 0.000038957 0.000007910 6 1 0.000000067 -0.000005548 0.000014596 7 1 0.000004158 -0.000002255 -0.000002256 8 1 -0.000005677 0.000015525 -0.000001023 9 1 -0.000008968 -0.000001048 0.000000722 10 1 -0.000019110 0.000001215 0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188876 RMS 0.000042732 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3052318573 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000209 -0.000020 0.000038 Rot= 1.000000 0.000011 -0.000009 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401729 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27682519D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-01 6.24D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.79D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 8.19D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.72D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.06D-13 9.48D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.68D-16 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84742 -19.14301 -10.26552 -10.17856 -7.93436 Alpha occ. eigenvalues -- -5.89799 -5.89460 -5.88846 -1.04904 -0.79324 Alpha occ. eigenvalues -- -0.71867 -0.62946 -0.51083 -0.48574 -0.44721 Alpha occ. eigenvalues -- -0.40891 -0.39599 -0.38277 -0.33580 -0.29671 Alpha occ. eigenvalues -- -0.25227 Alpha virt. eigenvalues -- -0.01206 0.01112 0.01712 0.02382 0.03503 Alpha virt. eigenvalues -- 0.05122 0.06455 0.06867 0.07204 0.07898 Alpha virt. eigenvalues -- 0.09976 0.10624 0.12179 0.13585 0.15262 Alpha virt. eigenvalues -- 0.17145 0.18166 0.18991 0.20100 0.21450 Alpha virt. eigenvalues -- 0.22798 0.23688 0.26922 0.28249 0.30113 Alpha virt. eigenvalues -- 0.31988 0.32665 0.33658 0.35593 0.38629 Alpha virt. eigenvalues -- 0.39173 0.41587 0.44264 0.45165 0.49873 Alpha virt. eigenvalues -- 0.52016 0.54689 0.55550 0.57860 0.58851 Alpha virt. eigenvalues -- 0.60293 0.63234 0.66330 0.68902 0.73436 Alpha virt. eigenvalues -- 0.77724 0.78731 0.84171 0.85886 0.91150 Alpha virt. eigenvalues -- 0.95045 0.99940 1.00798 1.06301 1.07449 Alpha virt. eigenvalues -- 1.13259 1.15039 1.19665 1.22233 1.27353 Alpha virt. eigenvalues -- 1.33445 1.39946 1.44260 1.46996 1.48830 Alpha virt. eigenvalues -- 1.56061 1.57538 1.66059 1.70347 1.73845 Alpha virt. eigenvalues -- 1.74401 1.78199 1.80347 1.88399 1.94736 Alpha virt. eigenvalues -- 1.99345 2.01172 2.09048 2.09974 2.14889 Alpha virt. eigenvalues -- 2.16275 2.20331 2.21099 2.25120 2.27829 Alpha virt. eigenvalues -- 2.31545 2.33328 2.38357 2.39666 2.42319 Alpha virt. eigenvalues -- 2.43923 2.48279 2.60789 2.64508 2.67900 Alpha virt. eigenvalues -- 2.71190 2.77491 2.80941 2.91854 3.09886 Alpha virt. eigenvalues -- 3.22825 3.26028 3.31026 3.34485 3.37767 Alpha virt. eigenvalues -- 3.41653 3.47258 3.51676 3.53935 3.58595 Alpha virt. eigenvalues -- 3.77384 3.94157 4.20433 4.21267 4.41249 Alpha virt. eigenvalues -- 5.05150 5.37912 5.74410 6.85893 6.96301 Alpha virt. eigenvalues -- 6.99913 7.13092 7.30017 7.95591 17.33584 Alpha virt. eigenvalues -- 17.39220 17.59495 23.81088 23.97582 49.93940 Alpha virt. eigenvalues -- 189.12011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206698 0.084597 -0.006858 -0.004343 0.095582 0.019128 2 C 0.084597 5.021168 0.136577 0.037425 0.077496 -0.035649 3 O -0.006858 0.136577 8.152526 0.232354 -0.044356 0.002508 4 H -0.004343 0.037425 0.232354 0.479735 -0.017839 -0.001760 5 S 0.095582 0.077496 -0.044356 -0.017839 15.895188 0.286052 6 H 0.019128 -0.035649 0.002508 -0.001760 0.286052 0.632076 7 H -0.069878 0.492447 -0.084427 0.010823 -0.062015 -0.005382 8 H 0.408980 -0.043396 0.001009 -0.001845 0.010278 -0.000256 9 H 0.408805 -0.016854 -0.010130 0.003847 -0.017515 0.000100 10 H 0.415360 -0.033683 0.007695 -0.000445 -0.008466 0.000101 7 8 9 10 1 C -0.069878 0.408980 0.408805 0.415360 2 C 0.492447 -0.043396 -0.016854 -0.033683 3 O -0.084427 0.001009 -0.010130 0.007695 4 H 0.010823 -0.001845 0.003847 -0.000445 5 S -0.062015 0.010278 -0.017515 -0.008466 6 H -0.005382 -0.000256 0.000100 0.000101 7 H 0.610740 -0.007434 0.006713 -0.003752 8 H -0.007434 0.549915 -0.028292 -0.025665 9 H 0.006713 -0.028292 0.554783 -0.029643 10 H -0.003752 -0.025665 -0.029643 0.541184 Mulliken charges: 1 1 C -0.558071 2 C 0.279872 3 O -0.386898 4 H 0.262048 5 S -0.214405 6 H 0.103082 7 H 0.112165 8 H 0.136706 9 H 0.128187 10 H 0.137314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155865 2 C 0.392037 3 O -0.124850 5 S -0.111323 APT charges: 1 1 C -0.027905 2 C 0.683605 3 O -0.666399 4 H 0.267705 5 S -0.243496 6 H 0.026531 7 H -0.049279 8 H -0.000960 9 H 0.001220 10 H 0.008977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018667 2 C 0.634326 3 O -0.398694 5 S -0.216965 Electronic spatial extent (au): = 414.0516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6425 Y= -0.4668 Z= -0.2046 Tot= 0.8200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1205 YY= -34.7368 ZZ= -31.3948 XY= 3.7956 XZ= 1.6345 YZ= -0.9280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7031 YY= -1.3194 ZZ= 2.0226 XY= 3.7956 XZ= 1.6345 YZ= -0.9280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1497 YYY= 1.2497 ZZZ= -0.5973 XYY= 1.3283 XXY= 3.3190 XXZ= 0.4441 XZZ= -5.1519 YZZ= 5.0154 YYZ= -3.0047 XYZ= 3.7224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7765 YYYY= -183.9181 ZZZZ= -63.1328 XXXY= 8.5276 XXXZ= 0.8606 YYYX= 1.7584 YYYZ= -6.7654 ZZZX= 4.1589 ZZZY= -2.1636 XXYY= -86.7807 XXZZ= -65.8531 YYZZ= -36.8192 XXYZ= 1.1689 YYXZ= 3.5538 ZZXY= -2.9430 N-N= 1.703052318573D+02 E-N=-1.650505558046D+03 KE= 5.521095886037D+02 Exact polarizability: 60.949 -0.378 49.488 0.183 -1.289 46.459 Approx polarizability: 83.873 -2.640 70.708 -0.516 -0.653 69.479 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 0.000093825 -0.000035733 -0.000002968 2 6 -0.000008180 0.000024286 0.000027605 3 8 0.000037183 0.000043772 -0.000018399 4 1 0.000035116 0.000014158 0.000016820 5 16 -0.000187348 -0.000037678 -0.000007126 6 1 -0.000000474 0.000003230 -0.000015428 7 1 -0.000003905 0.000002197 0.000002336 8 1 0.000007229 -0.000015544 0.000000724 9 1 0.000008541 0.000001129 -0.000000337 10 1 0.000018013 0.000000184 -0.000003227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187348 RMS 0.000042587 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3077190355 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000103 0.000135 -0.000040 Rot= 1.000000 -0.000010 -0.000003 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401228 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27786964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.26D-07 8.10D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.84D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-13 9.56D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.75D-16 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84760 -19.14299 -10.26553 -10.17841 -7.93454 Alpha occ. eigenvalues -- -5.89818 -5.89478 -5.88864 -1.04897 -0.79330 Alpha occ. eigenvalues -- -0.71866 -0.62941 -0.51088 -0.48571 -0.44689 Alpha occ. eigenvalues -- -0.40933 -0.39588 -0.38268 -0.33556 -0.29687 Alpha occ. eigenvalues -- -0.25245 Alpha virt. eigenvalues -- -0.01207 0.01101 0.01721 0.02382 0.03502 Alpha virt. eigenvalues -- 0.05117 0.06450 0.06861 0.07203 0.07897 Alpha virt. eigenvalues -- 0.09971 0.10625 0.12196 0.13591 0.15267 Alpha virt. eigenvalues -- 0.17130 0.18174 0.19013 0.20093 0.21448 Alpha virt. eigenvalues -- 0.22791 0.23687 0.26932 0.28264 0.30109 Alpha virt. eigenvalues -- 0.31985 0.32658 0.33656 0.35592 0.38624 Alpha virt. eigenvalues -- 0.39159 0.41599 0.44262 0.45167 0.49868 Alpha virt. eigenvalues -- 0.52024 0.54686 0.55544 0.57868 0.58851 Alpha virt. eigenvalues -- 0.60284 0.63247 0.66324 0.68925 0.73424 Alpha virt. eigenvalues -- 0.77745 0.78750 0.84136 0.85845 0.91154 Alpha virt. eigenvalues -- 0.95097 0.99919 1.00851 1.06316 1.07393 Alpha virt. eigenvalues -- 1.13221 1.15037 1.19829 1.22236 1.27338 Alpha virt. eigenvalues -- 1.33447 1.39907 1.44268 1.47003 1.48858 Alpha virt. eigenvalues -- 1.56009 1.57507 1.66045 1.70306 1.73874 Alpha virt. eigenvalues -- 1.74387 1.78284 1.80295 1.88487 1.94726 Alpha virt. eigenvalues -- 1.99241 2.01211 2.09111 2.10011 2.14852 Alpha virt. eigenvalues -- 2.16303 2.20306 2.21102 2.25116 2.27816 Alpha virt. eigenvalues -- 2.31568 2.33341 2.38327 2.39661 2.42258 Alpha virt. eigenvalues -- 2.44019 2.48262 2.60758 2.64553 2.67935 Alpha virt. eigenvalues -- 2.71214 2.77503 2.80930 2.91892 3.09806 Alpha virt. eigenvalues -- 3.22831 3.26008 3.30950 3.34483 3.37814 Alpha virt. eigenvalues -- 3.41662 3.47406 3.51710 3.53931 3.58612 Alpha virt. eigenvalues -- 3.77323 3.94162 4.20453 4.21278 4.41271 Alpha virt. eigenvalues -- 5.05163 5.37886 5.74378 6.85887 6.96262 Alpha virt. eigenvalues -- 6.99924 7.13053 7.30012 7.95543 17.33565 Alpha virt. eigenvalues -- 17.39201 17.59475 23.81086 23.97604 49.93936 Alpha virt. eigenvalues -- 189.11966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209423 0.083262 -0.006919 -0.004125 0.095011 0.019090 2 C 0.083262 5.021722 0.136347 0.037356 0.078665 -0.035986 3 O -0.006919 0.136347 8.152280 0.232696 -0.043461 0.002662 4 H -0.004125 0.037356 0.232696 0.479313 -0.018308 -0.001774 5 S 0.095011 0.078665 -0.043461 -0.018308 15.893042 0.286294 6 H 0.019090 -0.035986 0.002662 -0.001774 0.286294 0.632049 7 H -0.070200 0.492693 -0.084440 0.010790 -0.061931 -0.005351 8 H 0.408643 -0.043086 0.000914 -0.001828 0.010321 -0.000256 9 H 0.409193 -0.017143 -0.010081 0.003802 -0.017580 0.000101 10 H 0.414993 -0.033312 0.007687 -0.000452 -0.008569 0.000103 7 8 9 10 1 C -0.070200 0.408643 0.409193 0.414993 2 C 0.492693 -0.043086 -0.017143 -0.033312 3 O -0.084440 0.000914 -0.010081 0.007687 4 H 0.010790 -0.001828 0.003802 -0.000452 5 S -0.061931 0.010321 -0.017580 -0.008569 6 H -0.005351 -0.000256 0.000101 0.000103 7 H 0.610670 -0.007423 0.006701 -0.003723 8 H -0.007423 0.549928 -0.028226 -0.025674 9 H 0.006701 -0.028226 0.554612 -0.029687 10 H -0.003723 -0.025674 -0.029687 0.541385 Mulliken charges: 1 1 C -0.558372 2 C 0.279482 3 O -0.387684 4 H 0.262530 5 S -0.213483 6 H 0.103068 7 H 0.112213 8 H 0.136688 9 H 0.128306 10 H 0.137251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156127 2 C 0.391696 3 O -0.125154 5 S -0.110414 APT charges: 1 1 C -0.028139 2 C 0.683221 3 O -0.666516 4 H 0.267990 5 S -0.242975 6 H 0.026471 7 H -0.049299 8 H -0.000903 9 H 0.001321 10 H 0.008828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018893 2 C 0.633922 3 O -0.398526 5 S -0.216504 Electronic spatial extent (au): = 414.0126 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6209 Y= -0.4592 Z= -0.2043 Tot= 0.7988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1440 YY= -34.7120 ZZ= -31.4103 XY= 3.8137 XZ= 1.6029 YZ= -0.9427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7219 YY= -1.2899 ZZ= 2.0118 XY= 3.8137 XZ= 1.6029 YZ= -0.9427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1955 YYY= 1.2921 ZZZ= -0.5817 XYY= 1.3657 XXY= 3.2777 XXZ= 0.4738 XZZ= -5.1399 YZZ= 5.0158 YYZ= -3.0334 XYZ= 3.6821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6459 YYYY= -183.9088 ZZZZ= -63.1549 XXXY= 8.6502 XXXZ= 0.8027 YYYX= 1.8336 YYYZ= -6.8353 ZZZX= 4.1545 ZZZY= -2.1722 XXYY= -86.7941 XXZZ= -65.8880 YYZZ= -36.8207 XXYZ= 1.2077 YYXZ= 3.5390 ZZXY= -2.8973 N-N= 1.703077190355D+02 E-N=-1.650508794590D+03 KE= 5.521092828722D+02 Exact polarizability: 60.933 -0.374 49.495 0.170 -1.295 46.452 Approx polarizability: 83.876 -2.642 70.726 -0.546 -0.681 69.456 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 0.000014296 -0.000082787 0.000003179 2 6 -0.000013459 -0.000042333 -0.000002614 3 8 0.000310748 0.000052695 -0.000028988 4 1 -0.000056130 -0.000030779 0.000011848 5 16 -0.000251425 0.000147845 -0.000014769 6 1 -0.000011413 -0.000011390 0.000028350 7 1 -0.000004068 -0.000003964 -0.000000172 8 1 0.000000191 -0.000016994 0.000002196 9 1 0.000001025 -0.000009273 0.000000352 10 1 0.000010236 -0.000003019 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310748 RMS 0.000081721 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3598985263 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000103 -0.000135 0.000040 Rot= 1.000000 0.000010 0.000003 -0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320401222 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27750347D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-07 8.21D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.01D-13 9.43D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-16 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84733 -19.14298 -10.26547 -10.17861 -7.93430 Alpha occ. eigenvalues -- -5.89793 -5.89453 -5.88839 -1.04904 -0.79341 Alpha occ. eigenvalues -- -0.71865 -0.62946 -0.51088 -0.48578 -0.44725 Alpha occ. eigenvalues -- -0.40891 -0.39602 -0.38272 -0.33593 -0.29668 Alpha occ. eigenvalues -- -0.25220 Alpha virt. eigenvalues -- -0.01203 0.01127 0.01713 0.02381 0.03506 Alpha virt. eigenvalues -- 0.05120 0.06453 0.06868 0.07204 0.07897 Alpha virt. eigenvalues -- 0.09985 0.10628 0.12181 0.13582 0.15256 Alpha virt. eigenvalues -- 0.17147 0.18177 0.18991 0.20090 0.21457 Alpha virt. eigenvalues -- 0.22791 0.23682 0.26922 0.28243 0.30115 Alpha virt. eigenvalues -- 0.31987 0.32686 0.33658 0.35584 0.38634 Alpha virt. eigenvalues -- 0.39174 0.41594 0.44261 0.45153 0.49872 Alpha virt. eigenvalues -- 0.52017 0.54691 0.55540 0.57876 0.58856 Alpha virt. eigenvalues -- 0.60308 0.63243 0.66317 0.68894 0.73451 Alpha virt. eigenvalues -- 0.77750 0.78727 0.84203 0.85948 0.91157 Alpha virt. eigenvalues -- 0.95016 0.99959 1.00808 1.06327 1.07455 Alpha virt. eigenvalues -- 1.13260 1.14989 1.19630 1.22220 1.27359 Alpha virt. eigenvalues -- 1.33468 1.39947 1.44256 1.47000 1.48833 Alpha virt. eigenvalues -- 1.56068 1.57613 1.66035 1.70368 1.73858 Alpha virt. eigenvalues -- 1.74371 1.78170 1.80382 1.88391 1.94697 Alpha virt. eigenvalues -- 1.99437 2.01200 2.09030 2.09989 2.14899 Alpha virt. eigenvalues -- 2.16271 2.20358 2.21057 2.25133 2.27823 Alpha virt. eigenvalues -- 2.31557 2.33324 2.38397 2.39677 2.42347 Alpha virt. eigenvalues -- 2.43951 2.48326 2.60765 2.64507 2.67900 Alpha virt. eigenvalues -- 2.71216 2.77511 2.80930 2.91865 3.09877 Alpha virt. eigenvalues -- 3.22859 3.26051 3.31100 3.34461 3.37815 Alpha virt. eigenvalues -- 3.41604 3.47266 3.51659 3.53933 3.58635 Alpha virt. eigenvalues -- 3.77397 3.94137 4.20434 4.21267 4.41189 Alpha virt. eigenvalues -- 5.05123 5.37938 5.74405 6.85884 6.96326 Alpha virt. eigenvalues -- 6.99904 7.13101 7.30023 7.95653 17.33600 Alpha virt. eigenvalues -- 17.39239 17.59548 23.81086 23.97579 49.93942 Alpha virt. eigenvalues -- 189.12077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206527 0.084618 -0.006429 -0.004492 0.095022 0.019262 2 C 0.084618 5.021162 0.136367 0.037629 0.077808 -0.035782 3 O -0.006429 0.136367 8.152816 0.232230 -0.044818 0.002495 4 H -0.004492 0.037629 0.232230 0.479804 -0.017821 -0.001766 5 S 0.095022 0.077808 -0.044818 -0.017821 15.895991 0.286097 6 H 0.019262 -0.035782 0.002495 -0.001766 0.286097 0.632074 7 H -0.069976 0.492596 -0.084536 0.010828 -0.061958 -0.005392 8 H 0.408886 -0.043404 0.001087 -0.001836 0.010312 -0.000258 9 H 0.408824 -0.016823 -0.010147 0.003862 -0.017552 0.000100 10 H 0.415426 -0.033605 0.007649 -0.000447 -0.008581 0.000104 7 8 9 10 1 C -0.069976 0.408886 0.408824 0.415426 2 C 0.492596 -0.043404 -0.016823 -0.033605 3 O -0.084536 0.001087 -0.010147 0.007649 4 H 0.010828 -0.001836 0.003862 -0.000447 5 S -0.061958 0.010312 -0.017552 -0.008581 6 H -0.005392 -0.000258 0.000100 0.000104 7 H 0.610805 -0.007424 0.006710 -0.003754 8 H -0.007424 0.550009 -0.028281 -0.025655 9 H 0.006710 -0.028281 0.554726 -0.029656 10 H -0.003754 -0.025655 -0.029656 0.541044 Mulliken charges: 1 1 C -0.557669 2 C 0.279434 3 O -0.386715 4 H 0.262010 5 S -0.214500 6 H 0.103065 7 H 0.112101 8 H 0.136564 9 H 0.128235 10 H 0.137475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155394 2 C 0.391535 3 O -0.124705 5 S -0.111435 APT charges: 1 1 C -0.028013 2 C 0.682841 3 O -0.666142 4 H 0.267632 5 S -0.243021 6 H 0.026513 7 H -0.049191 8 H -0.000983 9 H 0.001237 10 H 0.009128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018631 2 C 0.633649 3 O -0.398510 5 S -0.216507 Electronic spatial extent (au): = 413.7276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6442 Y= -0.4702 Z= -0.2042 Tot= 0.8233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1175 YY= -34.7414 ZZ= -31.3909 XY= 3.7957 XZ= 1.6319 YZ= -0.9267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7009 YY= -1.3248 ZZ= 2.0257 XY= 3.7957 XZ= 1.6319 YZ= -0.9267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1423 YYY= 1.2425 ZZZ= -0.5981 XYY= 1.3262 XXY= 3.3206 XXZ= 0.4410 XZZ= -5.1480 YZZ= 5.0180 YYZ= -2.9999 XYZ= 3.7180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.1873 YYYY= -184.1002 ZZZZ= -63.1364 XXXY= 8.4869 XXXZ= 0.8550 YYYX= 1.7083 YYYZ= -6.7588 ZZZX= 4.1632 ZZZY= -2.1638 XXYY= -86.7092 XXZZ= -65.7456 YYZZ= -36.8484 XXYZ= 1.1658 YYXZ= 3.5539 ZZXY= -2.9583 N-N= 1.703598985263D+02 E-N=-1.650616353779D+03 KE= 5.521110975958D+02 Exact polarizability: 60.898 -0.365 49.492 0.182 -1.287 46.456 Approx polarizability: 83.787 -2.608 70.713 -0.516 -0.651 69.484 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 -0.000014659 0.000083222 -0.000002806 2 6 0.000013101 0.000041170 0.000004980 3 8 -0.000305822 -0.000052189 -0.000016555 4 1 0.000051066 0.000032160 0.000030108 5 16 0.000253042 -0.000146483 0.000015998 6 1 0.000010952 0.000008634 -0.000029585 7 1 0.000004613 0.000003426 0.000000659 8 1 -0.000000095 0.000017244 -0.000002148 9 1 -0.000001286 0.000009353 -0.000000237 10 1 -0.000010912 0.000003462 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305822 RMS 0.000081134 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3821518229 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000043 0.000039 -0.000052 Rot= 1.000000 -0.000032 0.000024 0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320400969 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27751404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.17D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-07 8.14D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.07D-13 9.49D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-16 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.27 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 -- -88.84748 -19.14289 -10.26545 -10.17847 -7.93444 Alpha occ. eigenvalues -- -5.89808 -5.89467 -5.88854 -1.04904 -0.79341 Alpha occ. eigenvalues -- -0.71869 -0.62943 -0.51092 -0.48583 -0.44713 Alpha occ. eigenvalues -- -0.40912 -0.39594 -0.38268 -0.33574 -0.29677 Alpha occ. eigenvalues -- -0.25235 Alpha virt. eigenvalues -- -0.01204 0.01119 0.01715 0.02383 0.03509 Alpha virt. eigenvalues -- 0.05118 0.06453 0.06865 0.07202 0.07895 Alpha virt. eigenvalues -- 0.09980 0.10627 0.12191 0.13597 0.15262 Alpha virt. eigenvalues -- 0.17128 0.18172 0.19013 0.20093 0.21448 Alpha virt. eigenvalues -- 0.22801 0.23674 0.26923 0.28260 0.30134 Alpha virt. eigenvalues -- 0.31986 0.32698 0.33657 0.35578 0.38625 Alpha virt. eigenvalues -- 0.39166 0.41593 0.44275 0.45160 0.49873 Alpha virt. eigenvalues -- 0.52032 0.54697 0.55548 0.57864 0.58852 Alpha virt. eigenvalues -- 0.60299 0.63243 0.66304 0.68917 0.73438 Alpha virt. eigenvalues -- 0.77755 0.78728 0.84159 0.85941 0.91135 Alpha virt. eigenvalues -- 0.95061 0.99984 1.00835 1.06293 1.07481 Alpha virt. eigenvalues -- 1.13245 1.15066 1.19718 1.22219 1.27359 Alpha virt. eigenvalues -- 1.33492 1.39926 1.44265 1.46992 1.48840 Alpha virt. eigenvalues -- 1.56032 1.57547 1.66019 1.70349 1.73880 Alpha virt. eigenvalues -- 1.74393 1.78277 1.80333 1.88452 1.94724 Alpha virt. eigenvalues -- 1.99326 2.01219 2.09100 2.10018 2.14860 Alpha virt. eigenvalues -- 2.16270 2.20348 2.21120 2.25131 2.27821 Alpha virt. eigenvalues -- 2.31578 2.33385 2.38341 2.39658 2.42353 Alpha virt. eigenvalues -- 2.44019 2.48313 2.60800 2.64521 2.67924 Alpha virt. eigenvalues -- 2.71231 2.77545 2.80924 2.91912 3.09870 Alpha virt. eigenvalues -- 3.22880 3.26111 3.31053 3.34479 3.37781 Alpha virt. eigenvalues -- 3.41648 3.47364 3.51680 3.53931 3.58615 Alpha virt. eigenvalues -- 3.77359 3.94156 4.20453 4.21268 4.41316 Alpha virt. eigenvalues -- 5.05155 5.37957 5.74395 6.85910 6.96321 Alpha virt. eigenvalues -- 6.99926 7.13082 7.30041 7.95623 17.33588 Alpha virt. eigenvalues -- 17.39219 17.59550 23.81121 23.97600 49.93960 Alpha virt. eigenvalues -- 189.12054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208588 0.082681 -0.006631 -0.004245 0.095204 0.019224 2 C 0.082681 5.023479 0.136113 0.037321 0.078239 -0.035976 3 O -0.006631 0.136113 8.152769 0.232445 -0.044388 0.002594 4 H -0.004245 0.037321 0.232445 0.479653 -0.018106 -0.001770 5 S 0.095204 0.078239 -0.044388 -0.018106 15.894560 0.286236 6 H 0.019224 -0.035976 0.002594 -0.001770 0.286236 0.632077 7 H -0.070024 0.492703 -0.084432 0.010806 -0.061959 -0.005365 8 H 0.408744 -0.043170 0.000982 -0.001844 0.010328 -0.000258 9 H 0.409151 -0.017087 -0.010183 0.003876 -0.017661 0.000103 10 H 0.415236 -0.033576 0.007709 -0.000445 -0.008502 0.000102 7 8 9 10 1 C -0.070024 0.408744 0.409151 0.415236 2 C 0.492703 -0.043170 -0.017087 -0.033576 3 O -0.084432 0.000982 -0.010183 0.007709 4 H 0.010806 -0.001844 0.003876 -0.000445 5 S -0.061959 0.010328 -0.017661 -0.008502 6 H -0.005365 -0.000258 0.000103 0.000102 7 H 0.610557 -0.007419 0.006702 -0.003699 8 H -0.007419 0.549918 -0.028269 -0.025667 9 H 0.006702 -0.028269 0.554791 -0.029652 10 H -0.003699 -0.025667 -0.029652 0.541269 Mulliken charges: 1 1 C -0.557926 2 C 0.279272 3 O -0.386978 4 H 0.262310 5 S -0.213950 6 H 0.103032 7 H 0.112129 8 H 0.136655 9 H 0.128230 10 H 0.137226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155815 2 C 0.391401 3 O -0.124668 5 S -0.110918 APT charges: 1 1 C -0.027897 2 C 0.682270 3 O -0.666251 4 H 0.267826 5 S -0.242586 6 H 0.026452 7 H -0.049095 8 H -0.000906 9 H 0.001270 10 H 0.008918 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018616 2 C 0.633174 3 O -0.398425 5 S -0.216133 Electronic spatial extent (au): = 413.6160 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6296 Y= -0.4665 Z= -0.2020 Tot= 0.8092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1280 YY= -34.7389 ZZ= -31.3936 XY= 3.8075 XZ= 1.6140 YZ= -0.9268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7078 YY= -1.3188 ZZ= 2.0266 XY= 3.8075 XZ= 1.6140 YZ= -0.9268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1790 YYY= 1.2403 ZZZ= -0.5849 XYY= 1.3504 XXY= 3.3019 XXZ= 0.4548 XZZ= -5.1393 YZZ= 5.0159 YYZ= -2.9967 XYZ= 3.6940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.2587 YYYY= -183.7944 ZZZZ= -63.1701 XXXY= 8.5809 XXXZ= 0.8090 YYYX= 1.8035 YYYZ= -6.7630 ZZZX= 4.1436 ZZZY= -2.1684 XXYY= -86.7001 XXZZ= -65.7934 YYZZ= -36.8236 XXYZ= 1.1922 YYXZ= 3.5242 ZZXY= -2.9277 N-N= 1.703821518229D+02 E-N=-1.650660415715D+03 KE= 5.521120165291D+02 Exact polarizability: 60.896 -0.368 49.474 0.177 -1.288 46.449 Approx polarizability: 83.799 -2.615 70.691 -0.533 -0.664 69.473 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 -0.000065794 -0.000181563 0.000029704 2 6 -0.000100762 0.000013631 -0.000233158 3 8 -0.000008078 0.000259169 0.000107666 4 1 -0.000004821 0.000043708 0.000008653 5 16 0.000204122 -0.000066306 0.000058337 6 1 -0.000011756 0.000007136 -0.000002136 7 1 -0.000005675 -0.000007196 -0.000019184 8 1 -0.000003274 -0.000026913 0.000017547 9 1 -0.000020658 -0.000048248 0.000007009 10 1 0.000016696 0.000006581 0.000025562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259169 RMS 0.000089190 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2856173939 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000043 -0.000039 0.000052 Rot= 1.000000 0.000032 -0.000024 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320400969 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27784396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.23D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.79D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 8.17D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.76D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.11D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.74D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84746 -19.14309 -10.26555 -10.17855 -7.93440 Alpha occ. eigenvalues -- -5.89803 -5.89463 -5.88849 -1.04897 -0.79330 Alpha occ. eigenvalues -- -0.71862 -0.62945 -0.51085 -0.48566 -0.44701 Alpha occ. eigenvalues -- -0.40912 -0.39595 -0.38271 -0.33574 -0.29678 Alpha occ. eigenvalues -- -0.25231 Alpha virt. eigenvalues -- -0.01207 0.01110 0.01720 0.02380 0.03500 Alpha virt. eigenvalues -- 0.05119 0.06451 0.06865 0.07205 0.07900 Alpha virt. eigenvalues -- 0.09977 0.10626 0.12186 0.13575 0.15261 Alpha virt. eigenvalues -- 0.17150 0.18180 0.18993 0.20090 0.21457 Alpha virt. eigenvalues -- 0.22781 0.23694 0.26930 0.28246 0.30091 Alpha virt. eigenvalues -- 0.31986 0.32646 0.33658 0.35598 0.38633 Alpha virt. eigenvalues -- 0.39167 0.41600 0.44247 0.45159 0.49868 Alpha virt. eigenvalues -- 0.52010 0.54680 0.55536 0.57880 0.58855 Alpha virt. eigenvalues -- 0.60294 0.63247 0.66337 0.68902 0.73436 Alpha virt. eigenvalues -- 0.77740 0.78751 0.84178 0.85853 0.91176 Alpha virt. eigenvalues -- 0.95051 0.99895 1.00823 1.06350 1.07368 Alpha virt. eigenvalues -- 1.13237 1.14961 1.19740 1.22237 1.27338 Alpha virt. eigenvalues -- 1.33423 1.39929 1.44258 1.47011 1.48852 Alpha virt. eigenvalues -- 1.56047 1.57572 1.66062 1.70323 1.73852 Alpha virt. eigenvalues -- 1.74365 1.78180 1.80344 1.88426 1.94700 Alpha virt. eigenvalues -- 1.99354 2.01193 2.09052 2.09973 2.14891 Alpha virt. eigenvalues -- 2.16304 2.20315 2.21042 2.25118 2.27818 Alpha virt. eigenvalues -- 2.31547 2.33281 2.38382 2.39681 2.42252 Alpha virt. eigenvalues -- 2.43953 2.48275 2.60724 2.64538 2.67912 Alpha virt. eigenvalues -- 2.71199 2.77469 2.80937 2.91850 3.09813 Alpha virt. eigenvalues -- 3.22810 3.25949 3.30998 3.34463 3.37848 Alpha virt. eigenvalues -- 3.41618 3.47309 3.51688 3.53934 3.58633 Alpha virt. eigenvalues -- 3.77362 3.94142 4.20432 4.21276 4.41143 Alpha virt. eigenvalues -- 5.05132 5.37868 5.74396 6.85862 6.96267 Alpha virt. eigenvalues -- 6.99901 7.13073 7.29993 7.95572 17.33577 Alpha virt. eigenvalues -- 17.39221 17.59474 23.81051 23.97582 49.93921 Alpha virt. eigenvalues -- 189.11990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207338 0.085212 -0.006713 -0.004364 0.094845 0.019127 2 C 0.085212 5.019406 0.136598 0.037650 0.078229 -0.035789 3 O -0.006713 0.136598 8.152311 0.232489 -0.043885 0.002564 4 H -0.004364 0.037650 0.232489 0.479465 -0.018021 -0.001771 5 S 0.094845 0.078229 -0.043885 -0.018021 15.894452 0.286153 6 H 0.019127 -0.035789 0.002564 -0.001771 0.286153 0.632046 7 H -0.070144 0.492571 -0.084543 0.010812 -0.061928 -0.005378 8 H 0.408784 -0.043318 0.001019 -0.001820 0.010305 -0.000256 9 H 0.408870 -0.016884 -0.010046 0.003789 -0.017470 0.000099 10 H 0.415184 -0.033347 0.007627 -0.000454 -0.008647 0.000104 7 8 9 10 1 C -0.070144 0.408784 0.408870 0.415184 2 C 0.492571 -0.043318 -0.016884 -0.033347 3 O -0.084543 0.001019 -0.010046 0.007627 4 H 0.010812 -0.001820 0.003789 -0.000454 5 S -0.061928 0.010305 -0.017470 -0.008647 6 H -0.005378 -0.000256 0.000099 0.000104 7 H 0.610917 -0.007428 0.006710 -0.003777 8 H -0.007428 0.550019 -0.028239 -0.025663 9 H 0.006710 -0.028239 0.554550 -0.029689 10 H -0.003777 -0.025663 -0.029689 0.541162 Mulliken charges: 1 1 C -0.558140 2 C 0.279672 3 O -0.387421 4 H 0.262225 5 S -0.214032 6 H 0.103101 7 H 0.112187 8 H 0.136597 9 H 0.128310 10 H 0.137500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155732 2 C 0.391860 3 O -0.125196 5 S -0.110931 APT charges: 1 1 C -0.028249 2 C 0.683800 3 O -0.666429 4 H 0.267806 5 S -0.243413 6 H 0.026533 7 H -0.049389 8 H -0.000980 9 H 0.001286 10 H 0.009035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018908 2 C 0.634411 3 O -0.398623 5 S -0.216880 Electronic spatial extent (au): = 414.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6355 Y= -0.4629 Z= -0.2065 Tot= 0.8129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1335 YY= -34.7145 ZZ= -31.4075 XY= 3.8020 XZ= 1.6207 YZ= -0.9427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7150 YY= -1.2960 ZZ= 2.0110 XY= 3.8020 XZ= 1.6207 YZ= -0.9427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1590 YYY= 1.2944 ZZZ= -0.5950 XYY= 1.3413 XXY= 3.2965 XXZ= 0.4600 XZZ= -5.1488 YZZ= 5.0181 YYZ= -3.0367 XYZ= 3.7062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5745 YYYY= -184.2148 ZZZZ= -63.1206 XXXY= 8.5564 XXXZ= 0.8487 YYYX= 1.7379 YYYZ= -6.8312 ZZZX= 4.1741 ZZZY= -2.1679 XXYY= -86.8030 XXZZ= -65.8402 YYZZ= -36.8452 XXYZ= 1.1813 YYXZ= 3.5689 ZZXY= -2.9282 N-N= 1.702856173939D+02 E-N=-1.650465046621D+03 KE= 5.521084138634D+02 Exact polarizability: 60.934 -0.371 49.513 0.174 -1.293 46.459 Approx polarizability: 83.865 -2.636 70.748 -0.529 -0.668 69.465 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 0.000065540 0.000178214 -0.000030832 2 6 0.000099863 -0.000013324 0.000232491 3 8 0.000009073 -0.000258430 -0.000110531 4 1 0.000004978 -0.000043963 -0.000005463 5 16 -0.000203250 0.000066287 -0.000057970 6 1 0.000011847 -0.000008278 0.000001731 7 1 0.000005703 0.000007487 0.000018790 8 1 0.000003993 0.000027405 -0.000017490 9 1 0.000020467 0.000048087 -0.000003526 10 1 -0.000018215 -0.000003485 -0.000027200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258430 RMS 0.000088863 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3972672530 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000024 0.000071 0.000021 Rot= 1.000000 0.000013 -0.000032 0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320399688 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27767780D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.90D+01 3.36D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.93D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.75D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-07 8.18D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.04D-13 9.44D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-16 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.25 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 -- -88.84752 -19.14286 -10.26527 -10.17842 -7.93451 Alpha occ. eigenvalues -- -5.89814 -5.89473 -5.88860 -1.04887 -0.79368 Alpha occ. eigenvalues -- -0.71881 -0.62929 -0.51096 -0.48573 -0.44707 Alpha occ. eigenvalues -- -0.40912 -0.39589 -0.38269 -0.33564 -0.29688 Alpha occ. eigenvalues -- -0.25239 Alpha virt. eigenvalues -- -0.01202 0.01138 0.01719 0.02384 0.03503 Alpha virt. eigenvalues -- 0.05117 0.06454 0.06864 0.07204 0.07902 Alpha virt. eigenvalues -- 0.10012 0.10629 0.12189 0.13590 0.15274 Alpha virt. eigenvalues -- 0.17148 0.18175 0.18992 0.20099 0.21441 Alpha virt. eigenvalues -- 0.22797 0.23695 0.26935 0.28257 0.30109 Alpha virt. eigenvalues -- 0.31990 0.32676 0.33649 0.35611 0.38627 Alpha virt. eigenvalues -- 0.39161 0.41597 0.44266 0.45186 0.49883 Alpha virt. eigenvalues -- 0.52048 0.54684 0.55555 0.57874 0.58856 Alpha virt. eigenvalues -- 0.60328 0.63262 0.66332 0.68916 0.73451 Alpha virt. eigenvalues -- 0.77808 0.78773 0.84191 0.85885 0.91169 Alpha virt. eigenvalues -- 0.95084 0.99919 1.00844 1.06325 1.07416 Alpha virt. eigenvalues -- 1.13270 1.15067 1.19755 1.22246 1.27358 Alpha virt. eigenvalues -- 1.33438 1.39956 1.44268 1.46991 1.48832 Alpha virt. eigenvalues -- 1.56077 1.57545 1.66035 1.70338 1.73893 Alpha virt. eigenvalues -- 1.74423 1.78250 1.80351 1.88435 1.94791 Alpha virt. eigenvalues -- 1.99338 2.01232 2.09115 2.10005 2.14897 Alpha virt. eigenvalues -- 2.16289 2.20325 2.21095 2.25095 2.27836 Alpha virt. eigenvalues -- 2.31582 2.33346 2.38375 2.39656 2.42297 Alpha virt. eigenvalues -- 2.44009 2.48316 2.60779 2.64534 2.67935 Alpha virt. eigenvalues -- 2.71213 2.77481 2.80969 2.91904 3.09872 Alpha virt. eigenvalues -- 3.22894 3.26041 3.31054 3.34562 3.37810 Alpha virt. eigenvalues -- 3.41725 3.47306 3.51771 3.53957 3.58645 Alpha virt. eigenvalues -- 3.77374 3.94184 4.20437 4.21294 4.41316 Alpha virt. eigenvalues -- 5.05188 5.37888 5.74417 6.85903 6.96284 Alpha virt. eigenvalues -- 6.99950 7.13106 7.30022 7.95675 17.33586 Alpha virt. eigenvalues -- 17.39229 17.59546 23.81105 23.97607 49.93958 Alpha virt. eigenvalues -- 189.12103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207927 0.084303 -0.006775 -0.004309 0.095187 0.019176 2 C 0.084303 5.021138 0.136015 0.037678 0.077518 -0.035944 3 O -0.006775 0.136015 8.153288 0.232428 -0.043695 0.002578 4 H -0.004309 0.037678 0.232428 0.479585 -0.018060 -0.001779 5 S 0.095187 0.077518 -0.043695 -0.018060 15.894217 0.286257 6 H 0.019176 -0.035944 0.002578 -0.001779 0.286257 0.632136 7 H -0.070269 0.493045 -0.084684 0.010816 -0.062292 -0.005430 8 H 0.408848 -0.043370 0.000968 -0.001842 0.010338 -0.000258 9 H 0.408925 -0.016843 -0.010103 0.003808 -0.017543 0.000098 10 H 0.415238 -0.033505 0.007692 -0.000450 -0.008576 0.000102 7 8 9 10 1 C -0.070269 0.408848 0.408925 0.415238 2 C 0.493045 -0.043370 -0.016843 -0.033505 3 O -0.084684 0.000968 -0.010103 0.007692 4 H 0.010816 -0.001842 0.003808 -0.000450 5 S -0.062292 0.010338 -0.017543 -0.008576 6 H -0.005430 -0.000258 0.000098 0.000102 7 H 0.611357 -0.007480 0.006719 -0.003760 8 H -0.007480 0.550025 -0.028248 -0.025678 9 H 0.006719 -0.028248 0.554664 -0.029685 10 H -0.003760 -0.025678 -0.029685 0.541339 Mulliken charges: 1 1 C -0.558251 2 C 0.279964 3 O -0.387712 4 H 0.262123 5 S -0.213351 6 H 0.103064 7 H 0.111978 8 H 0.136696 9 H 0.128207 10 H 0.137281 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156067 2 C 0.391943 3 O -0.125589 5 S -0.110287 APT charges: 1 1 C -0.027510 2 C 0.681101 3 O -0.665942 4 H 0.267595 5 S -0.241488 6 H 0.026455 7 H -0.049349 8 H -0.000955 9 H 0.001221 10 H 0.008872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018372 2 C 0.631752 3 O -0.398347 5 S -0.215033 Electronic spatial extent (au): = 413.6311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6254 Y= -0.4637 Z= -0.2058 Tot= 0.8052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1272 YY= -34.7202 ZZ= -31.4037 XY= 3.7995 XZ= 1.6232 YZ= -0.9409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7102 YY= -1.3032 ZZ= 2.0134 XY= 3.7995 XZ= 1.6232 YZ= -0.9409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2014 YYY= 1.2761 ZZZ= -0.5938 XYY= 1.3499 XXY= 3.3004 XXZ= 0.4575 XZZ= -5.1402 YZZ= 5.0123 YYZ= -3.0258 XYZ= 3.7034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.1829 YYYY= -183.9319 ZZZZ= -63.1134 XXXY= 8.5319 XXXZ= 0.8082 YYYX= 1.7653 YYYZ= -6.8080 ZZZX= 4.1394 ZZZY= -2.1654 XXYY= -86.6943 XXZZ= -65.7637 YYZZ= -36.8099 XXYZ= 1.1778 YYXZ= 3.5506 ZZXY= -2.9190 N-N= 1.703972672530D+02 E-N=-1.650691987032D+03 KE= 5.521135558424D+02 Exact polarizability: 60.836 -0.366 49.484 0.189 -1.291 46.442 Approx polarizability: 83.676 -2.606 70.698 -0.493 -0.672 69.445 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 -0.000157112 -0.000120305 -0.000010245 2 6 -0.000568297 0.000105333 0.000437989 3 8 0.000097539 0.000125677 -0.000094393 4 1 0.000022049 -0.000041724 -0.000004064 5 16 0.000596661 -0.000019595 -0.000309228 6 1 0.000025335 -0.000011852 0.000005092 7 1 -0.000044366 0.000021355 0.000035611 8 1 -0.000032082 -0.000076843 -0.000043026 9 1 0.000040287 0.000023599 0.000000357 10 1 0.000019985 -0.000005646 -0.000018093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596661 RMS 0.000188843 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2705985585 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000024 -0.000071 -0.000021 Rot= 1.000000 -0.000013 0.000032 -0.000017 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320399704 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27768579D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.94D+01 3.40D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.04D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.80D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.26D-07 8.21D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.80D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-13 9.55D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.75D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.32 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 -- -88.84741 -19.14311 -10.26573 -10.17861 -7.93433 Alpha occ. eigenvalues -- -5.89797 -5.89457 -5.88843 -1.04915 -0.79302 Alpha occ. eigenvalues -- -0.71850 -0.62959 -0.51080 -0.48576 -0.44707 Alpha occ. eigenvalues -- -0.40911 -0.39601 -0.38270 -0.33585 -0.29668 Alpha occ. eigenvalues -- -0.25226 Alpha virt. eigenvalues -- -0.01208 0.01090 0.01716 0.02379 0.03506 Alpha virt. eigenvalues -- 0.05121 0.06450 0.06865 0.07203 0.07892 Alpha virt. eigenvalues -- 0.09945 0.10624 0.12188 0.13583 0.15248 Alpha virt. eigenvalues -- 0.17130 0.18177 0.19014 0.20084 0.21464 Alpha virt. eigenvalues -- 0.22785 0.23673 0.26918 0.28249 0.30115 Alpha virt. eigenvalues -- 0.31982 0.32668 0.33666 0.35564 0.38632 Alpha virt. eigenvalues -- 0.39173 0.41595 0.44258 0.45134 0.49858 Alpha virt. eigenvalues -- 0.51993 0.54693 0.55528 0.57871 0.58851 Alpha virt. eigenvalues -- 0.60265 0.63228 0.66308 0.68903 0.73423 Alpha virt. eigenvalues -- 0.77688 0.78707 0.84146 0.85907 0.91142 Alpha virt. eigenvalues -- 0.95029 0.99960 1.00814 1.06318 1.07433 Alpha virt. eigenvalues -- 1.13210 1.14960 1.19702 1.22209 1.27339 Alpha virt. eigenvalues -- 1.33477 1.39899 1.44255 1.47012 1.48860 Alpha virt. eigenvalues -- 1.56001 1.57574 1.66045 1.70334 1.73839 Alpha virt. eigenvalues -- 1.74336 1.78206 1.80326 1.88442 1.94632 Alpha virt. eigenvalues -- 1.99342 2.01180 2.09037 2.09986 2.14853 Alpha virt. eigenvalues -- 2.16284 2.20339 2.21065 2.25154 2.27803 Alpha virt. eigenvalues -- 2.31542 2.33319 2.38345 2.39685 2.42306 Alpha virt. eigenvalues -- 2.43961 2.48273 2.60743 2.64525 2.67901 Alpha virt. eigenvalues -- 2.71217 2.77533 2.80891 2.91859 3.09811 Alpha virt. eigenvalues -- 3.22796 3.26018 3.30995 3.34385 3.37819 Alpha virt. eigenvalues -- 3.41541 3.47367 3.51597 3.53908 3.58602 Alpha virt. eigenvalues -- 3.77344 3.94114 4.20449 4.21250 4.41142 Alpha virt. eigenvalues -- 5.05098 5.37937 5.74375 6.85868 6.96303 Alpha virt. eigenvalues -- 6.99878 7.13050 7.30012 7.95521 17.33579 Alpha virt. eigenvalues -- 17.39211 17.59477 23.81066 23.97575 49.93923 Alpha virt. eigenvalues -- 189.11942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207991 0.083612 -0.006574 -0.004300 0.094851 0.019176 2 C 0.083612 5.021706 0.136699 0.037297 0.078964 -0.035824 3 O -0.006574 0.136699 8.151792 0.232505 -0.044575 0.002580 4 H -0.004300 0.037297 0.232505 0.479530 -0.018070 -0.001762 5 S 0.094851 0.078964 -0.044575 -0.018070 15.894793 0.286134 6 H 0.019176 -0.035824 0.002580 -0.001762 0.286134 0.631989 7 H -0.069897 0.492228 -0.084291 0.010802 -0.061596 -0.005313 8 H 0.408677 -0.043117 0.001033 -0.001823 0.010294 -0.000256 9 H 0.409096 -0.017127 -0.010126 0.003856 -0.017589 0.000104 10 H 0.415182 -0.033415 0.007644 -0.000450 -0.008575 0.000104 7 8 9 10 1 C -0.069897 0.408677 0.409096 0.415182 2 C 0.492228 -0.043117 -0.017127 -0.033415 3 O -0.084291 0.001033 -0.010126 0.007644 4 H 0.010802 -0.001823 0.003856 -0.000450 5 S -0.061596 0.010294 -0.017589 -0.008575 6 H -0.005313 -0.000256 0.000104 0.000104 7 H 0.610121 -0.007367 0.006693 -0.003717 8 H -0.007367 0.549911 -0.028258 -0.025652 9 H 0.006693 -0.028258 0.554674 -0.029658 10 H -0.003717 -0.025652 -0.029658 0.541090 Mulliken charges: 1 1 C -0.557814 2 C 0.278977 3 O -0.386688 4 H 0.262413 5 S -0.214632 6 H 0.103069 7 H 0.112337 8 H 0.136557 9 H 0.128335 10 H 0.137446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155476 2 C 0.391314 3 O -0.124275 5 S -0.111564 APT charges: 1 1 C -0.028639 2 C 0.684968 3 O -0.666734 4 H 0.268035 5 S -0.244510 6 H 0.026529 7 H -0.049137 8 H -0.000930 9 H 0.001335 10 H 0.009083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019152 2 C 0.635831 3 O -0.398699 5 S -0.217980 Electronic spatial extent (au): = 414.1090 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6398 Y= -0.4657 Z= -0.2027 Tot= 0.8169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1343 YY= -34.7332 ZZ= -31.3974 XY= 3.8099 XZ= 1.6115 YZ= -0.9285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7127 YY= -1.3116 ZZ= 2.0243 XY= 3.8099 XZ= 1.6115 YZ= -0.9285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1365 YYY= 1.2584 ZZZ= -0.5860 XYY= 1.3418 XXY= 3.2980 XXZ= 0.4575 XZZ= -5.1478 YZZ= 5.0217 YYZ= -3.0076 XYZ= 3.6968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6511 YYYY= -184.0771 ZZZZ= -63.1774 XXXY= 8.6055 XXXZ= 0.8496 YYYX= 1.7762 YYYZ= -6.7862 ZZZX= 4.1785 ZZZY= -2.1710 XXYY= -86.8087 XXZZ= -65.8699 YYZZ= -36.8588 XXYZ= 1.1957 YYXZ= 3.5425 ZZXY= -2.9369 N-N= 1.702705985585D+02 E-N=-1.650433679539D+03 KE= 5.521068961580D+02 Exact polarizability: 60.995 -0.373 49.503 0.162 -1.290 46.466 Approx polarizability: 83.988 -2.645 70.741 -0.570 -0.660 69.494 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 0.000153783 0.000120316 0.000009645 2 6 0.000558261 -0.000103551 -0.000436678 3 8 -0.000096139 -0.000126858 0.000092046 4 1 -0.000021737 0.000041578 0.000006897 5 16 -0.000587137 0.000017980 0.000306228 6 1 -0.000024864 0.000011129 -0.000005103 7 1 0.000043723 -0.000020817 -0.000035503 8 1 0.000035934 0.000076581 0.000041777 9 1 -0.000041084 -0.000023047 0.000002422 10 1 -0.000020740 0.000006689 0.000018270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587137 RMS 0.000186412 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3753237407 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000062 0.000069 0.000075 Rot= 1.000000 -0.000004 0.000030 -0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320397605 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27768213D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D+00 5.16D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.26D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 8.16D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.10D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-16 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84745 -19.14301 -10.26534 -10.17835 -7.93440 Alpha occ. eigenvalues -- -5.89802 -5.89465 -5.88849 -1.04920 -0.79351 Alpha occ. eigenvalues -- -0.71871 -0.62944 -0.51083 -0.48591 -0.44704 Alpha occ. eigenvalues -- -0.40935 -0.39586 -0.38261 -0.33585 -0.29681 Alpha occ. eigenvalues -- -0.25231 Alpha virt. eigenvalues -- -0.01223 0.01111 0.01716 0.02381 0.03499 Alpha virt. eigenvalues -- 0.05126 0.06455 0.06864 0.07200 0.07900 Alpha virt. eigenvalues -- 0.09977 0.10633 0.12181 0.13608 0.15254 Alpha virt. eigenvalues -- 0.17151 0.18177 0.19008 0.20099 0.21509 Alpha virt. eigenvalues -- 0.22792 0.23681 0.26932 0.28257 0.30112 Alpha virt. eigenvalues -- 0.31973 0.32687 0.33662 0.35579 0.38616 Alpha virt. eigenvalues -- 0.39158 0.41607 0.44280 0.45174 0.49874 Alpha virt. eigenvalues -- 0.52055 0.54695 0.55528 0.57884 0.58857 Alpha virt. eigenvalues -- 0.60305 0.63256 0.66335 0.68921 0.73422 Alpha virt. eigenvalues -- 0.77719 0.78748 0.84160 0.85912 0.91183 Alpha virt. eigenvalues -- 0.95082 0.99935 1.00790 1.06310 1.07438 Alpha virt. eigenvalues -- 1.13256 1.15049 1.19758 1.22252 1.27397 Alpha virt. eigenvalues -- 1.33500 1.39963 1.44258 1.46985 1.48725 Alpha virt. eigenvalues -- 1.56090 1.57616 1.66083 1.70344 1.73875 Alpha virt. eigenvalues -- 1.74332 1.78286 1.80405 1.88481 1.94724 Alpha virt. eigenvalues -- 1.99336 2.01175 2.09089 2.10003 2.14888 Alpha virt. eigenvalues -- 2.16292 2.20325 2.21081 2.25163 2.27833 Alpha virt. eigenvalues -- 2.31565 2.33315 2.38369 2.39705 2.42341 Alpha virt. eigenvalues -- 2.44008 2.48281 2.60722 2.64556 2.67909 Alpha virt. eigenvalues -- 2.71243 2.77558 2.81042 2.91868 3.09944 Alpha virt. eigenvalues -- 3.22976 3.26144 3.31006 3.34554 3.37647 Alpha virt. eigenvalues -- 3.41584 3.47437 3.51686 3.53977 3.58606 Alpha virt. eigenvalues -- 3.77393 3.94186 4.20470 4.21304 4.41584 Alpha virt. eigenvalues -- 5.05160 5.37954 5.74497 6.85890 6.96291 Alpha virt. eigenvalues -- 6.99956 7.13122 7.30012 7.95605 17.33586 Alpha virt. eigenvalues -- 17.39241 17.59495 23.81212 23.97622 49.93944 Alpha virt. eigenvalues -- 189.12021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209197 0.082219 -0.006720 -0.004186 0.095467 0.019385 2 C 0.082219 5.024860 0.136149 0.037455 0.077599 -0.036527 3 O -0.006720 0.136149 8.152590 0.232473 -0.043883 0.002588 4 H -0.004186 0.037455 0.232473 0.479464 -0.018181 -0.001771 5 S 0.095467 0.077599 -0.043883 -0.018181 15.893879 0.286638 6 H 0.019385 -0.036527 0.002588 -0.001771 0.286638 0.632024 7 H -0.070027 0.492701 -0.084590 0.010816 -0.062027 -0.005410 8 H 0.408728 -0.043131 0.001030 -0.001838 0.010307 -0.000260 9 H 0.409093 -0.017095 -0.010176 0.003852 -0.017638 0.000104 10 H 0.415402 -0.033714 0.007695 -0.000453 -0.008620 0.000106 7 8 9 10 1 C -0.070027 0.408728 0.409093 0.415402 2 C 0.492701 -0.043131 -0.017095 -0.033714 3 O -0.084590 0.001030 -0.010176 0.007695 4 H 0.010816 -0.001838 0.003852 -0.000453 5 S -0.062027 0.010307 -0.017638 -0.008620 6 H -0.005410 -0.000260 0.000104 0.000106 7 H 0.610828 -0.007443 0.006743 -0.003778 8 H -0.007443 0.550071 -0.028283 -0.025670 9 H 0.006743 -0.028283 0.554868 -0.029685 10 H -0.003778 -0.025670 -0.029685 0.541331 Mulliken charges: 1 1 C -0.558559 2 C 0.279484 3 O -0.387155 4 H 0.262368 5 S -0.213541 6 H 0.103124 7 H 0.112187 8 H 0.136490 9 H 0.128215 10 H 0.137387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156468 2 C 0.391671 3 O -0.124787 5 S -0.110416 APT charges: 1 1 C -0.028253 2 C 0.683765 3 O -0.666508 4 H 0.267955 5 S -0.243732 6 H 0.026829 7 H -0.049329 8 H -0.000949 9 H 0.001256 10 H 0.008965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018981 2 C 0.634436 3 O -0.398552 5 S -0.216902 Electronic spatial extent (au): = 413.6757 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6358 Y= -0.4646 Z= -0.2052 Tot= 0.8138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1515 YY= -34.7202 ZZ= -31.3979 XY= 3.7903 XZ= 1.6145 YZ= -0.9310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7283 YY= -1.2970 ZZ= 2.0253 XY= 3.7903 XZ= 1.6145 YZ= -0.9310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1006 YYY= 1.2825 ZZZ= -0.5939 XYY= 1.3554 XXY= 3.2709 XXZ= 0.4485 XZZ= -5.1353 YZZ= 5.0151 YYZ= -3.0193 XYZ= 3.7082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4336 YYYY= -183.8911 ZZZZ= -63.1477 XXXY= 8.5537 XXXZ= 0.8192 YYYX= 1.7830 YYYZ= -6.7853 ZZZX= 4.1724 ZZZY= -2.1625 XXYY= -86.7145 XXZZ= -65.7971 YYZZ= -36.8058 XXYZ= 1.1909 YYXZ= 3.5517 ZZXY= -2.9125 N-N= 1.703753237407D+02 E-N=-1.650648141238D+03 KE= 5.521137852145D+02 Exact polarizability: 60.901 -0.398 49.472 0.168 -1.292 46.455 Approx polarizability: 83.829 -2.690 70.714 -0.553 -0.650 69.486 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 -0.000227402 -0.000640374 -0.000190982 2 6 0.000338545 0.000111756 0.000186643 3 8 -0.000032929 0.000300007 -0.000081151 4 1 -0.000015025 -0.000010387 -0.000007441 5 16 -0.000217432 0.000394214 0.000260541 6 1 0.000361786 -0.000080689 -0.000132780 7 1 -0.000031574 0.000009910 0.000012955 8 1 0.000003130 0.000044929 0.000012818 9 1 -0.000072824 -0.000032503 -0.000020639 10 1 -0.000106274 -0.000096862 -0.000039962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640374 RMS 0.000201360 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2923849484 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000062 -0.000069 -0.000075 Rot= 1.000000 0.000004 -0.000030 0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320397624 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27769706D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.95D+00 5.10D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.14D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.17D-07 8.15D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-10 3.94D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.08D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-16 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84749 -19.14296 -10.26566 -10.17867 -7.93444 Alpha occ. eigenvalues -- -5.89808 -5.89466 -5.88854 -1.04881 -0.79320 Alpha occ. eigenvalues -- -0.71860 -0.62945 -0.51093 -0.48558 -0.44710 Alpha occ. eigenvalues -- -0.40888 -0.39603 -0.38278 -0.33564 -0.29675 Alpha occ. eigenvalues -- -0.25234 Alpha virt. eigenvalues -- -0.01188 0.01117 0.01719 0.02382 0.03509 Alpha virt. eigenvalues -- 0.05112 0.06449 0.06866 0.07207 0.07894 Alpha virt. eigenvalues -- 0.09979 0.10620 0.12196 0.13565 0.15268 Alpha virt. eigenvalues -- 0.17126 0.18174 0.18998 0.20084 0.21396 Alpha virt. eigenvalues -- 0.22790 0.23687 0.26922 0.28249 0.30113 Alpha virt. eigenvalues -- 0.31999 0.32657 0.33652 0.35597 0.38642 Alpha virt. eigenvalues -- 0.39177 0.41586 0.44243 0.45146 0.49866 Alpha virt. eigenvalues -- 0.51986 0.54682 0.55555 0.57860 0.58850 Alpha virt. eigenvalues -- 0.60288 0.63234 0.66305 0.68898 0.73449 Alpha virt. eigenvalues -- 0.77777 0.78732 0.84177 0.85882 0.91129 Alpha virt. eigenvalues -- 0.95031 0.99944 1.00869 1.06332 1.07412 Alpha virt. eigenvalues -- 1.13224 1.14977 1.19699 1.22204 1.27301 Alpha virt. eigenvalues -- 1.33414 1.39892 1.44266 1.47015 1.48968 Alpha virt. eigenvalues -- 1.55987 1.57502 1.65998 1.70330 1.73856 Alpha virt. eigenvalues -- 1.74428 1.78171 1.80272 1.88398 1.94702 Alpha virt. eigenvalues -- 1.99342 2.01236 2.09064 2.09989 2.14862 Alpha virt. eigenvalues -- 2.16282 2.20339 2.21080 2.25085 2.27806 Alpha virt. eigenvalues -- 2.31560 2.33351 2.38351 2.39634 2.42259 Alpha virt. eigenvalues -- 2.43966 2.48309 2.60799 2.64504 2.67927 Alpha virt. eigenvalues -- 2.71188 2.77458 2.80817 2.91895 3.09738 Alpha virt. eigenvalues -- 3.22716 3.25915 3.31045 3.34391 3.37981 Alpha virt. eigenvalues -- 3.41683 3.47237 3.51682 3.53888 3.58642 Alpha virt. eigenvalues -- 3.77329 3.94112 4.20416 4.21239 4.40876 Alpha virt. eigenvalues -- 5.05126 5.37871 5.74296 6.85882 6.96296 Alpha virt. eigenvalues -- 6.99871 7.13034 7.30021 7.95588 17.33579 Alpha virt. eigenvalues -- 17.39197 17.59529 23.80960 23.97562 49.93937 Alpha virt. eigenvalues -- 189.12019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206759 0.085651 -0.006626 -0.004423 0.094573 0.018973 2 C 0.085651 5.018039 0.136555 0.037524 0.078882 -0.035253 3 O -0.006626 0.136555 8.152493 0.232461 -0.044387 0.002569 4 H -0.004423 0.037524 0.232461 0.479649 -0.017950 -0.001770 5 S 0.094573 0.078882 -0.044387 -0.017950 15.895147 0.285754 6 H 0.018973 -0.035253 0.002569 -0.001770 0.285754 0.632092 7 H -0.070143 0.492582 -0.084385 0.010802 -0.061862 -0.005333 8 H 0.408795 -0.043355 0.000972 -0.001827 0.010326 -0.000254 9 H 0.408929 -0.016876 -0.010052 0.003812 -0.017495 0.000098 10 H 0.415019 -0.033208 0.007641 -0.000446 -0.008531 0.000100 7 8 9 10 1 C -0.070143 0.408795 0.408929 0.415019 2 C 0.492582 -0.043355 -0.016876 -0.033208 3 O -0.084385 0.000972 -0.010052 0.007641 4 H 0.010802 -0.001827 0.003812 -0.000446 5 S -0.061862 0.010326 -0.017495 -0.008531 6 H -0.005333 -0.000254 0.000098 0.000100 7 H 0.610643 -0.007404 0.006668 -0.003699 8 H -0.007404 0.549867 -0.028224 -0.025659 9 H 0.006668 -0.028224 0.554469 -0.029658 10 H -0.003699 -0.025659 -0.029658 0.541098 Mulliken charges: 1 1 C -0.557508 2 C 0.279456 3 O -0.387242 4 H 0.262167 5 S -0.214456 6 H 0.103022 7 H 0.112129 8 H 0.136762 9 H 0.128329 10 H 0.137342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155076 2 C 0.391585 3 O -0.125075 5 S -0.111434 APT charges: 1 1 C -0.027899 2 C 0.682318 3 O -0.666172 4 H 0.267678 5 S -0.242280 6 H 0.026159 7 H -0.049156 8 H -0.000939 9 H 0.001301 10 H 0.008990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018547 2 C 0.633162 3 O -0.398494 5 S -0.216121 Electronic spatial extent (au): = 414.0647 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6294 Y= -0.4648 Z= -0.2033 Tot= 0.8084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1100 YY= -34.7333 ZZ= -31.4032 XY= 3.8190 XZ= 1.6202 YZ= -0.9384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6945 YY= -1.3178 ZZ= 2.0123 XY= 3.8190 XZ= 1.6202 YZ= -0.9384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2375 YYY= 1.2519 ZZZ= -0.5861 XYY= 1.3360 XXY= 3.3272 XXZ= 0.4661 XZZ= -5.1529 YZZ= 5.0189 YYZ= -3.0141 XYZ= 3.6920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3991 YYYY= -184.1182 ZZZZ= -63.1432 XXXY= 8.5834 XXXZ= 0.8381 YYYX= 1.7583 YYYZ= -6.8090 ZZZX= 4.1453 ZZZY= -2.1739 XXYY= -86.7888 XXZZ= -65.8367 YYZZ= -36.8629 XXYZ= 1.1825 YYXZ= 3.5413 ZZXY= -2.9435 N-N= 1.702923849484D+02 E-N=-1.650477158795D+03 KE= 5.521066263297D+02 Exact polarizability: 60.931 -0.340 49.516 0.184 -1.290 46.453 Approx polarizability: 83.837 -2.560 70.726 -0.509 -0.681 69.453 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 0.000222742 0.000633151 0.000188952 2 6 -0.000338818 -0.000105283 -0.000182723 3 8 0.000033399 -0.000299417 0.000080679 4 1 0.000015451 0.000010293 0.000007503 5 16 0.000226672 -0.000379900 -0.000253066 6 1 -0.000367005 0.000065046 0.000124452 7 1 0.000031540 -0.000009918 -0.000013723 8 1 -0.000001220 -0.000044699 -0.000012944 9 1 0.000072422 0.000032506 0.000021345 10 1 0.000104817 0.000098220 0.000039525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633151 RMS 0.000199140 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3823030449 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000076 -0.000047 0.000058 Rot= 1.000000 0.000056 -0.000034 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320396881 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27805253D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.11D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.16D-07 8.22D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.67D-10 3.92D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.01D-13 9.40D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-16 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84731 -19.14307 -10.26540 -10.17840 -7.93427 Alpha occ. eigenvalues -- -5.89790 -5.89449 -5.88836 -1.04970 -0.79335 Alpha occ. eigenvalues -- -0.71863 -0.62967 -0.51113 -0.48604 -0.44736 Alpha occ. eigenvalues -- -0.40909 -0.39604 -0.38270 -0.33564 -0.29665 Alpha occ. eigenvalues -- -0.25223 Alpha virt. eigenvalues -- -0.01195 0.01114 0.01721 0.02377 0.03506 Alpha virt. eigenvalues -- 0.05117 0.06464 0.06867 0.07205 0.07897 Alpha virt. eigenvalues -- 0.09972 0.10622 0.12190 0.13567 0.15265 Alpha virt. eigenvalues -- 0.17144 0.18218 0.19007 0.20115 0.21483 Alpha virt. eigenvalues -- 0.22801 0.23703 0.26936 0.28255 0.30104 Alpha virt. eigenvalues -- 0.32003 0.32666 0.33667 0.35595 0.38647 Alpha virt. eigenvalues -- 0.39179 0.41590 0.44263 0.45166 0.49891 Alpha virt. eigenvalues -- 0.52048 0.54691 0.55535 0.57871 0.58860 Alpha virt. eigenvalues -- 0.60294 0.63260 0.66336 0.68904 0.73446 Alpha virt. eigenvalues -- 0.77771 0.78752 0.84198 0.85895 0.91166 Alpha virt. eigenvalues -- 0.95060 0.99896 1.00832 1.06357 1.07378 Alpha virt. eigenvalues -- 1.13232 1.15002 1.19705 1.22238 1.27378 Alpha virt. eigenvalues -- 1.33523 1.39992 1.44251 1.47028 1.48930 Alpha virt. eigenvalues -- 1.56060 1.57586 1.66028 1.70336 1.73889 Alpha virt. eigenvalues -- 1.74357 1.78183 1.80390 1.88385 1.94719 Alpha virt. eigenvalues -- 1.99459 2.01232 2.09072 2.10031 2.14935 Alpha virt. eigenvalues -- 2.16348 2.20372 2.21077 2.25117 2.27843 Alpha virt. eigenvalues -- 2.31579 2.33395 2.38385 2.39700 2.42281 Alpha virt. eigenvalues -- 2.43972 2.48385 2.60802 2.64533 2.67930 Alpha virt. eigenvalues -- 2.71228 2.77482 2.80970 2.91836 3.09927 Alpha virt. eigenvalues -- 3.22882 3.26089 3.31092 3.34531 3.37798 Alpha virt. eigenvalues -- 3.41662 3.47368 3.51724 3.53953 3.58653 Alpha virt. eigenvalues -- 3.77402 3.94200 4.20438 4.21311 4.41482 Alpha virt. eigenvalues -- 5.05158 5.38078 5.74704 6.85904 6.96306 Alpha virt. eigenvalues -- 6.99988 7.13154 7.29978 7.95599 17.33597 Alpha virt. eigenvalues -- 17.39220 17.59538 23.81299 23.97618 49.93937 Alpha virt. eigenvalues -- 189.12027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209470 0.083611 -0.006790 -0.004378 0.094837 0.019134 2 C 0.083611 5.021336 0.136346 0.037579 0.078181 -0.035584 3 O -0.006790 0.136346 8.152342 0.232392 -0.044489 0.002611 4 H -0.004378 0.037579 0.232392 0.479502 -0.018059 -0.001779 5 S 0.094837 0.078181 -0.044489 -0.018059 15.895770 0.285901 6 H 0.019134 -0.035584 0.002611 -0.001779 0.285901 0.632103 7 H -0.070393 0.492667 -0.084634 0.010862 -0.061815 -0.005326 8 H 0.408795 -0.043421 0.001029 -0.001837 0.010373 -0.000256 9 H 0.408891 -0.016783 -0.010117 0.003838 -0.017482 0.000100 10 H 0.415404 -0.033706 0.007697 -0.000457 -0.008661 0.000104 7 8 9 10 1 C -0.070393 0.408795 0.408891 0.415404 2 C 0.492667 -0.043421 -0.016783 -0.033706 3 O -0.084634 0.001029 -0.010117 0.007697 4 H 0.010862 -0.001837 0.003838 -0.000457 5 S -0.061815 0.010373 -0.017482 -0.008661 6 H -0.005326 -0.000256 0.000100 0.000104 7 H 0.611200 -0.007486 0.006722 -0.003799 8 H -0.007486 0.550106 -0.028243 -0.025668 9 H 0.006722 -0.028243 0.554428 -0.029647 10 H -0.003799 -0.025668 -0.029647 0.541215 Mulliken charges: 1 1 C -0.558580 2 C 0.279773 3 O -0.386388 4 H 0.262337 5 S -0.214556 6 H 0.102993 7 H 0.112003 8 H 0.136607 9 H 0.128292 10 H 0.137518 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156163 2 C 0.391777 3 O -0.124051 5 S -0.111563 APT charges: 1 1 C -0.028380 2 C 0.684531 3 O -0.666908 4 H 0.268215 5 S -0.243830 6 H 0.026267 7 H -0.049361 8 H -0.000975 9 H 0.001464 10 H 0.008977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018914 2 C 0.635170 3 O -0.398693 5 S -0.217564 Electronic spatial extent (au): = 413.7149 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6400 Y= -0.4576 Z= -0.2044 Tot= 0.8129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1234 YY= -34.7267 ZZ= -31.4017 XY= 3.8040 XZ= 1.6182 YZ= -0.9389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7062 YY= -1.3094 ZZ= 2.0156 XY= 3.8040 XZ= 1.6182 YZ= -0.9389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1626 YYY= 1.3143 ZZZ= -0.5943 XYY= 1.3353 XXY= 3.3278 XXZ= 0.4673 XZZ= -5.1637 YZZ= 5.0057 YYZ= -3.0219 XYZ= 3.6939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4128 YYYY= -183.8390 ZZZZ= -63.1476 XXXY= 8.5912 XXXZ= 0.8613 YYYX= 1.7294 YYYZ= -6.7886 ZZZX= 4.1781 ZZZY= -2.1681 XXYY= -86.7229 XXZZ= -65.8140 YYZZ= -36.7892 XXYZ= 1.1899 YYXZ= 3.5624 ZZXY= -2.9172 N-N= 1.703823030449D+02 E-N=-1.650662408236D+03 KE= 5.521148395397D+02 Exact polarizability: 60.944 -0.361 49.459 0.172 -1.296 46.461 Approx polarizability: 83.888 -2.606 70.655 -0.528 -0.684 69.471 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 -0.000150644 -0.000643879 0.000195001 2 6 0.000651177 -0.000217142 0.000355001 3 8 -0.000368588 0.000969122 -0.000313983 4 1 -0.000014248 0.000034237 -0.000020895 5 16 0.000066975 -0.000231564 -0.000082987 6 1 -0.000222441 0.000045324 0.000073015 7 1 0.000127458 0.000091853 0.000020588 8 1 -0.000031697 -0.000008148 -0.000092371 9 1 0.000066690 0.000127776 0.000003222 10 1 -0.000124681 -0.000167579 -0.000136592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969122 RMS 0.000287958 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2855359124 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000076 0.000047 -0.000058 Rot= 1.000000 -0.000056 0.000034 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320396892 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27731699D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.36D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.16D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 8.19D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.81D-10 4.01D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.17D-13 9.58D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.83D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84762 -19.14290 -10.26560 -10.17862 -7.93458 Alpha occ. eigenvalues -- -5.89821 -5.89481 -5.88867 -1.04832 -0.79336 Alpha occ. eigenvalues -- -0.71868 -0.62922 -0.51064 -0.48544 -0.44679 Alpha occ. eigenvalues -- -0.40915 -0.39585 -0.38269 -0.33584 -0.29690 Alpha occ. eigenvalues -- -0.25242 Alpha virt. eigenvalues -- -0.01216 0.01114 0.01714 0.02386 0.03503 Alpha virt. eigenvalues -- 0.05121 0.06439 0.06862 0.07202 0.07898 Alpha virt. eigenvalues -- 0.09984 0.10631 0.12187 0.13605 0.15257 Alpha virt. eigenvalues -- 0.17132 0.18133 0.19000 0.20069 0.21422 Alpha virt. eigenvalues -- 0.22782 0.23666 0.26917 0.28251 0.30120 Alpha virt. eigenvalues -- 0.31969 0.32678 0.33648 0.35580 0.38611 Alpha virt. eigenvalues -- 0.39155 0.41602 0.44260 0.45154 0.49850 Alpha virt. eigenvalues -- 0.51993 0.54686 0.55549 0.57874 0.58847 Alpha virt. eigenvalues -- 0.60299 0.63230 0.66305 0.68915 0.73427 Alpha virt. eigenvalues -- 0.77724 0.78726 0.84140 0.85898 0.91142 Alpha virt. eigenvalues -- 0.95055 0.99983 1.00826 1.06285 1.07472 Alpha virt. eigenvalues -- 1.13248 1.15024 1.19752 1.22218 1.27319 Alpha virt. eigenvalues -- 1.33391 1.39863 1.44272 1.46973 1.48763 Alpha virt. eigenvalues -- 1.56018 1.57532 1.66053 1.70337 1.73841 Alpha virt. eigenvalues -- 1.74403 1.78270 1.80290 1.88496 1.94703 Alpha virt. eigenvalues -- 1.99222 2.01179 2.09080 2.09959 2.14815 Alpha virt. eigenvalues -- 2.16224 2.20292 2.21082 2.25132 2.27795 Alpha virt. eigenvalues -- 2.31545 2.33271 2.38333 2.39638 2.42322 Alpha virt. eigenvalues -- 2.43999 2.48205 2.60720 2.64528 2.67908 Alpha virt. eigenvalues -- 2.71205 2.77531 2.80893 2.91927 3.09755 Alpha virt. eigenvalues -- 3.22808 3.25970 3.30957 3.34418 3.37833 Alpha virt. eigenvalues -- 3.41602 3.47308 3.51643 3.53913 3.58596 Alpha virt. eigenvalues -- 3.77318 3.94098 4.20445 4.21233 4.40977 Alpha virt. eigenvalues -- 5.05129 5.37745 5.74093 6.85868 6.96282 Alpha virt. eigenvalues -- 6.99839 7.13002 7.30054 7.95596 17.33569 Alpha virt. eigenvalues -- 17.39220 17.59486 23.80874 23.97563 49.93944 Alpha virt. eigenvalues -- 189.12016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206478 0.084277 -0.006554 -0.004234 0.095206 0.019220 2 C 0.084277 5.021548 0.136360 0.037399 0.078296 -0.036188 3 O -0.006554 0.136360 8.152736 0.232541 -0.043785 0.002547 4 H -0.004234 0.037399 0.232541 0.479613 -0.018071 -0.001762 5 S 0.095206 0.078296 -0.043785 -0.018071 15.893250 0.286491 6 H 0.019220 -0.036188 0.002547 -0.001762 0.286491 0.632018 7 H -0.069777 0.492615 -0.084342 0.010757 -0.062073 -0.005417 8 H 0.408732 -0.043069 0.000973 -0.001828 0.010260 -0.000258 9 H 0.409129 -0.017188 -0.010111 0.003827 -0.017651 0.000101 10 H 0.415012 -0.033214 0.007638 -0.000442 -0.008489 0.000102 7 8 9 10 1 C -0.069777 0.408732 0.409129 0.415012 2 C 0.492615 -0.043069 -0.017188 -0.033214 3 O -0.084342 0.000973 -0.010111 0.007638 4 H 0.010757 -0.001828 0.003827 -0.000442 5 S -0.062073 0.010260 -0.017651 -0.008489 6 H -0.005417 -0.000258 0.000101 0.000102 7 H 0.610273 -0.007361 0.006690 -0.003678 8 H -0.007361 0.549831 -0.028265 -0.025661 9 H 0.006690 -0.028265 0.554912 -0.029694 10 H -0.003678 -0.025661 -0.029694 0.541215 Mulliken charges: 1 1 C -0.557489 2 C 0.279164 3 O -0.388005 4 H 0.262199 5 S -0.213434 6 H 0.103145 7 H 0.112313 8 H 0.136646 9 H 0.128250 10 H 0.137211 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155382 2 C 0.391478 3 O -0.125806 5 S -0.110290 APT charges: 1 1 C -0.027779 2 C 0.681571 3 O -0.665779 4 H 0.267418 5 S -0.242181 6 H 0.026719 7 H -0.049128 8 H -0.000912 9 H 0.001093 10 H 0.008979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018620 2 C 0.632443 3 O -0.398361 5 S -0.215462 Electronic spatial extent (au): = 414.0255 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6251 Y= -0.4718 Z= -0.2041 Tot= 0.8093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1381 YY= -34.7267 ZZ= -31.3995 XY= 3.8054 XZ= 1.6166 YZ= -0.9305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7166 YY= -1.3053 ZZ= 2.0220 XY= 3.8054 XZ= 1.6166 YZ= -0.9305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1753 YYY= 1.2203 ZZZ= -0.5857 XYY= 1.3563 XXY= 3.2705 XXZ= 0.4475 XZZ= -5.1243 YZZ= 5.0284 YYZ= -3.0115 XYZ= 3.7062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4206 YYYY= -184.1704 ZZZZ= -63.1435 XXXY= 8.5460 XXXZ= 0.7963 YYYX= 1.8122 YYYZ= -6.8054 ZZZX= 4.1397 ZZZY= -2.1683 XXYY= -86.7803 XXZZ= -65.8196 YYZZ= -36.8796 XXYZ= 1.1836 YYXZ= 3.5307 ZZXY= -2.9388 N-N= 1.702855359124D+02 E-N=-1.650463173085D+03 KE= 5.521056024772D+02 Exact polarizability: 60.887 -0.377 49.528 0.179 -1.285 46.447 Approx polarizability: 83.776 -2.644 70.785 -0.534 -0.648 69.468 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 0.000149266 0.000634949 -0.000197847 2 6 -0.000649544 0.000210126 -0.000347445 3 8 0.000365646 -0.000957690 0.000310153 4 1 0.000014619 -0.000033985 0.000020678 5 16 -0.000063040 0.000234891 0.000084922 6 1 0.000222012 -0.000049839 -0.000075622 7 1 -0.000127283 -0.000091331 -0.000022782 8 1 0.000033342 0.000008319 0.000092064 9 1 -0.000067019 -0.000127888 0.000002671 10 1 0.000122001 0.000172448 0.000133209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957690 RMS 0.000285307 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3071764290 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000142 -0.000038 0.000094 Rot= 1.000000 0.000032 -0.000008 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320395287 A.U. after 8 cycles NFock= 8 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: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27790748D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.80D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 8.23D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.74D-10 3.94D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.08D-13 9.44D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-16 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84754 -19.14295 -10.26557 -10.17851 -7.93448 Alpha occ. eigenvalues -- -5.89812 -5.89472 -5.88858 -1.04846 -0.79350 Alpha occ. eigenvalues -- -0.71875 -0.62912 -0.51071 -0.48567 -0.44722 Alpha occ. eigenvalues -- -0.40893 -0.39599 -0.38247 -0.33606 -0.29682 Alpha occ. eigenvalues -- -0.25236 Alpha virt. eigenvalues -- -0.01211 0.01107 0.01720 0.02380 0.03499 Alpha virt. eigenvalues -- 0.05121 0.06443 0.06863 0.07197 0.07897 Alpha virt. eigenvalues -- 0.09965 0.10630 0.12182 0.13599 0.15276 Alpha virt. eigenvalues -- 0.17124 0.18149 0.19000 0.20082 0.21452 Alpha virt. eigenvalues -- 0.22790 0.23680 0.26905 0.28256 0.30105 Alpha virt. eigenvalues -- 0.31979 0.32683 0.33647 0.35584 0.38630 Alpha virt. eigenvalues -- 0.39167 0.41564 0.44231 0.45133 0.49887 Alpha virt. eigenvalues -- 0.52070 0.54700 0.55557 0.57831 0.58807 Alpha virt. eigenvalues -- 0.60277 0.63265 0.66317 0.68870 0.73434 Alpha virt. eigenvalues -- 0.77742 0.78731 0.84192 0.85871 0.91104 Alpha virt. eigenvalues -- 0.94970 0.99957 1.00931 1.06369 1.07444 Alpha virt. eigenvalues -- 1.13226 1.15047 1.19697 1.22190 1.27386 Alpha virt. eigenvalues -- 1.33473 1.39929 1.44255 1.46998 1.48796 Alpha virt. eigenvalues -- 1.55980 1.57630 1.65950 1.70348 1.73858 Alpha virt. eigenvalues -- 1.74455 1.78151 1.80298 1.88355 1.94784 Alpha virt. eigenvalues -- 1.99319 2.01106 2.09070 2.09911 2.14881 Alpha virt. eigenvalues -- 2.16242 2.20310 2.21075 2.25108 2.27810 Alpha virt. eigenvalues -- 2.31522 2.33302 2.38337 2.39585 2.42320 Alpha virt. eigenvalues -- 2.43962 2.48186 2.60799 2.64466 2.67958 Alpha virt. eigenvalues -- 2.71254 2.77488 2.80952 2.91868 3.09814 Alpha virt. eigenvalues -- 3.22818 3.26065 3.31094 3.34389 3.37755 Alpha virt. eigenvalues -- 3.41728 3.47285 3.51779 3.53924 3.58595 Alpha virt. eigenvalues -- 3.77381 3.94157 4.20419 4.21275 4.41435 Alpha virt. eigenvalues -- 5.05136 5.37882 5.74078 6.85860 6.96327 Alpha virt. eigenvalues -- 6.99855 7.12965 7.30050 7.95587 17.33574 Alpha virt. eigenvalues -- 17.39204 17.59501 23.80991 23.97564 49.93945 Alpha virt. eigenvalues -- 189.12016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209459 0.082496 -0.006457 -0.004205 0.095071 0.019300 2 C 0.082496 5.022905 0.136698 0.037237 0.078156 -0.036051 3 O -0.006457 0.136698 8.152441 0.232434 -0.044396 0.002568 4 H -0.004205 0.037237 0.232434 0.479695 -0.017980 -0.001765 5 S 0.095071 0.078156 -0.044396 -0.017980 15.894098 0.286214 6 H 0.019300 -0.036051 0.002568 -0.001765 0.286214 0.631978 7 H -0.070275 0.492457 -0.084117 0.010754 -0.061473 -0.005322 8 H 0.408726 -0.043575 0.000954 -0.001845 0.010408 -0.000260 9 H 0.408840 -0.016676 -0.010093 0.003820 -0.017458 0.000100 10 H 0.415323 -0.033506 0.007660 -0.000447 -0.008625 0.000102 7 8 9 10 1 C -0.070275 0.408726 0.408840 0.415323 2 C 0.492457 -0.043575 -0.016676 -0.033506 3 O -0.084117 0.000954 -0.010093 0.007660 4 H 0.010754 -0.001845 0.003820 -0.000447 5 S -0.061473 0.010408 -0.017458 -0.008625 6 H -0.005322 -0.000260 0.000100 0.000102 7 H 0.610323 -0.007519 0.006698 -0.003758 8 H -0.007519 0.550238 -0.028218 -0.025702 9 H 0.006698 -0.028218 0.554366 -0.029630 10 H -0.003758 -0.025702 -0.029630 0.541172 Mulliken charges: 1 1 C -0.558278 2 C 0.279860 3 O -0.387692 4 H 0.262302 5 S -0.214016 6 H 0.103136 7 H 0.112233 8 H 0.136793 9 H 0.128251 10 H 0.137411 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155822 2 C 0.392093 3 O -0.125391 5 S -0.110880 APT charges: 1 1 C -0.028303 2 C 0.682624 3 O -0.665819 4 H 0.267436 5 S -0.242855 6 H 0.026540 7 H -0.049072 8 H -0.001240 9 H 0.001576 10 H 0.009113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018854 2 C 0.633552 3 O -0.398383 5 S -0.216315 Electronic spatial extent (au): = 413.9175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6315 Y= -0.4751 Z= -0.2019 Tot= 0.8156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1395 YY= -34.7411 ZZ= -31.3885 XY= 3.8099 XZ= 1.6060 YZ= -0.9287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7165 YY= -1.3181 ZZ= 2.0346 XY= 3.8099 XZ= 1.6060 YZ= -0.9287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2118 YYY= 1.2210 ZZZ= -0.5987 XYY= 1.3638 XXY= 3.2968 XXZ= 0.4522 XZZ= -5.1565 YZZ= 4.9990 YYZ= -3.0086 XYZ= 3.6918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5361 YYYY= -184.0836 ZZZZ= -63.1481 XXXY= 8.5603 XXXZ= 0.8132 YYYX= 1.8592 YYYZ= -6.7496 ZZZX= 4.1688 ZZZY= -2.1466 XXYY= -86.7895 XXZZ= -65.7803 YYZZ= -36.8399 XXYZ= 1.2097 YYXZ= 3.5455 ZZXY= -2.8930 N-N= 1.703071764290D+02 E-N=-1.650508300219D+03 KE= 5.521082255509D+02 Exact polarizability: 60.918 -0.386 49.505 0.161 -1.291 46.454 Approx polarizability: 83.841 -2.655 70.753 -0.570 -0.658 69.475 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 -0.000834479 -0.000075832 0.000297467 2 6 0.000263927 0.000746896 -0.000632025 3 8 0.000327206 -0.001002988 0.000331381 4 1 -0.000025091 0.000129884 0.000026860 5 16 -0.000240204 0.000202753 0.000321448 6 1 0.000102972 -0.000015897 -0.000038895 7 1 0.000271136 0.000174555 -0.000057217 8 1 -0.000154008 -0.000266352 -0.000186543 9 1 0.000189127 0.000104418 0.000026729 10 1 0.000099413 0.000002564 -0.000089205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002988 RMS 0.000345210 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3605861559 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000142 0.000038 -0.000094 Rot= 1.000000 -0.000032 0.000008 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320395278 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27745009D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-07 8.10D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.74D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.10D-13 9.55D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-16 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84739 -19.14302 -10.26543 -10.17852 -7.93436 Alpha occ. eigenvalues -- -5.89799 -5.89459 -5.88845 -1.04955 -0.79321 Alpha occ. eigenvalues -- -0.71857 -0.62976 -0.51105 -0.48582 -0.44692 Alpha occ. eigenvalues -- -0.40931 -0.39590 -0.38292 -0.33542 -0.29674 Alpha occ. eigenvalues -- -0.25229 Alpha virt. eigenvalues -- -0.01200 0.01121 0.01715 0.02383 0.03510 Alpha virt. eigenvalues -- 0.05117 0.06460 0.06866 0.07210 0.07898 Alpha virt. eigenvalues -- 0.09992 0.10624 0.12195 0.13573 0.15246 Alpha virt. eigenvalues -- 0.17153 0.18201 0.19005 0.20102 0.21453 Alpha virt. eigenvalues -- 0.22792 0.23688 0.26948 0.28251 0.30120 Alpha virt. eigenvalues -- 0.31993 0.32661 0.33668 0.35592 0.38629 Alpha virt. eigenvalues -- 0.39166 0.41629 0.44292 0.45187 0.49853 Alpha virt. eigenvalues -- 0.51971 0.54677 0.55527 0.57914 0.58899 Alpha virt. eigenvalues -- 0.60316 0.63225 0.66323 0.68949 0.73440 Alpha virt. eigenvalues -- 0.77754 0.78747 0.84145 0.85921 0.91208 Alpha virt. eigenvalues -- 0.95142 0.99921 1.00728 1.06274 1.07405 Alpha virt. eigenvalues -- 1.13255 1.14978 1.19760 1.22267 1.27311 Alpha virt. eigenvalues -- 1.33441 1.39926 1.44270 1.47005 1.48896 Alpha virt. eigenvalues -- 1.56098 1.57487 1.66130 1.70325 1.73872 Alpha virt. eigenvalues -- 1.74306 1.78305 1.80379 1.88524 1.94641 Alpha virt. eigenvalues -- 1.99360 2.01304 2.09083 2.10078 2.14867 Alpha virt. eigenvalues -- 2.16332 2.20350 2.21087 2.25141 2.27830 Alpha virt. eigenvalues -- 2.31599 2.33362 2.38385 2.39751 2.42284 Alpha virt. eigenvalues -- 2.44005 2.48402 2.60726 2.64593 2.67880 Alpha virt. eigenvalues -- 2.71178 2.77525 2.80911 2.91894 3.09868 Alpha virt. eigenvalues -- 3.22868 3.25992 3.30958 3.34559 3.37877 Alpha virt. eigenvalues -- 3.41538 3.47389 3.51590 3.53942 3.58654 Alpha virt. eigenvalues -- 3.77338 3.94140 4.20463 4.21266 4.41026 Alpha virt. eigenvalues -- 5.05151 5.37941 5.74716 6.85912 6.96261 Alpha virt. eigenvalues -- 6.99973 7.13190 7.29983 7.95608 17.33592 Alpha virt. eigenvalues -- 17.39236 17.59523 23.81180 23.97618 49.93935 Alpha virt. eigenvalues -- 189.12027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206485 0.085403 -0.006893 -0.004406 0.094970 0.019053 2 C 0.085403 5.019973 0.136006 0.037743 0.078320 -0.035717 3 O -0.006893 0.136006 8.152645 0.232498 -0.043871 0.002590 4 H -0.004406 0.037743 0.232498 0.479420 -0.018151 -0.001776 5 S 0.094970 0.078320 -0.043871 -0.018151 15.894918 0.286176 6 H 0.019053 -0.035717 0.002590 -0.001776 0.286176 0.632145 7 H -0.069897 0.492830 -0.084860 0.010864 -0.062421 -0.005421 8 H 0.408796 -0.042915 0.001047 -0.001820 0.010226 -0.000254 9 H 0.409178 -0.017293 -0.010135 0.003845 -0.017676 0.000102 10 H 0.415096 -0.033415 0.007676 -0.000452 -0.008524 0.000104 7 8 9 10 1 C -0.069897 0.408796 0.409178 0.415096 2 C 0.492830 -0.042915 -0.017293 -0.033415 3 O -0.084860 0.001047 -0.010135 0.007676 4 H 0.010864 -0.001820 0.003845 -0.000452 5 S -0.062421 0.010226 -0.017676 -0.008524 6 H -0.005421 -0.000254 0.000102 0.000104 7 H 0.611154 -0.007329 0.006714 -0.003719 8 H -0.007329 0.549698 -0.028287 -0.025626 9 H 0.006714 -0.028287 0.554975 -0.029713 10 H -0.003719 -0.025626 -0.029713 0.541258 Mulliken charges: 1 1 C -0.557784 2 C 0.279065 3 O -0.386702 4 H 0.262235 5 S -0.213967 6 H 0.102998 7 H 0.112084 8 H 0.136464 9 H 0.128292 10 H 0.137316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155713 2 C 0.391149 3 O -0.124467 5 S -0.110969 APT charges: 1 1 C -0.027865 2 C 0.683475 3 O -0.666861 4 H 0.268196 5 S -0.243153 6 H 0.026446 7 H -0.049417 8 H -0.000645 9 H 0.000982 10 H 0.008841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018686 2 C 0.634058 3 O -0.398665 5 S -0.216707 Electronic spatial extent (au): = 413.8229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6336 Y= -0.4543 Z= -0.2066 Tot= 0.8065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1220 YY= -34.7123 ZZ= -31.4127 XY= 3.7995 XZ= 1.6288 YZ= -0.9407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7063 YY= -1.2966 ZZ= 2.0030 XY= 3.7995 XZ= 1.6288 YZ= -0.9407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1263 YYY= 1.3138 ZZZ= -0.5812 XYY= 1.3279 XXY= 3.3015 XXZ= 0.4627 XZZ= -5.1315 YZZ= 5.0351 YYZ= -3.0248 XYZ= 3.7083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.2981 YYYY= -183.9257 ZZZZ= -63.1434 XXXY= 8.5771 XXXZ= 0.8448 YYYX= 1.6820 YYYZ= -6.8446 ZZZX= 4.1490 ZZZY= -2.1898 XXYY= -86.7134 XXZZ= -65.8533 YYZZ= -36.8290 XXYZ= 1.1640 YYXZ= 3.5476 ZZXY= -2.9629 N-N= 1.703605861559D+02 E-N=-1.650617103874D+03 KE= 5.521121858455D+02 Exact polarizability: 60.913 -0.353 49.482 0.191 -1.290 46.454 Approx polarizability: 83.824 -2.595 70.687 -0.492 -0.674 69.465 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 0.000826340 0.000071385 -0.000300070 2 6 -0.000258032 -0.000751461 0.000643308 3 8 -0.000330304 0.001012362 -0.000341611 4 1 0.000024805 -0.000129917 -0.000021120 5 16 0.000242357 -0.000203207 -0.000321862 6 1 -0.000102865 0.000014827 0.000038398 7 1 -0.000270887 -0.000175027 0.000052306 8 1 0.000161074 0.000264088 0.000182761 9 1 -0.000190895 -0.000103459 -0.000020503 10 1 -0.000101592 0.000000409 0.000088395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012362 RMS 0.000346850 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3548508345 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000056 0.000191 -0.000063 Rot= 1.000000 -0.000063 0.000017 0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320394329 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27695647D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.40D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-07 8.28D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.03D-13 9.48D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84730 -19.14307 -10.26543 -10.17845 -7.93425 Alpha occ. eigenvalues -- -5.89789 -5.89448 -5.88835 -1.04923 -0.79345 Alpha occ. eigenvalues -- -0.71866 -0.62970 -0.51096 -0.48598 -0.44745 Alpha occ. eigenvalues -- -0.40890 -0.39590 -0.38255 -0.33569 -0.29677 Alpha occ. eigenvalues -- -0.25222 Alpha virt. eigenvalues -- -0.01197 0.01115 0.01717 0.02380 0.03506 Alpha virt. eigenvalues -- 0.05122 0.06444 0.06866 0.07209 0.07899 Alpha virt. eigenvalues -- 0.09981 0.10630 0.12190 0.13586 0.15263 Alpha virt. eigenvalues -- 0.17148 0.18179 0.18992 0.20089 0.21498 Alpha virt. eigenvalues -- 0.22808 0.23684 0.26933 0.28256 0.30115 Alpha virt. eigenvalues -- 0.31999 0.32666 0.33664 0.35589 0.38647 Alpha virt. eigenvalues -- 0.39183 0.41585 0.44263 0.45193 0.49836 Alpha virt. eigenvalues -- 0.52084 0.54692 0.55588 0.57864 0.58855 Alpha virt. eigenvalues -- 0.60302 0.63268 0.66311 0.68922 0.73449 Alpha virt. eigenvalues -- 0.77778 0.78734 0.84162 0.85929 0.91118 Alpha virt. eigenvalues -- 0.94983 0.99912 1.00879 1.06336 1.07455 Alpha virt. eigenvalues -- 1.13277 1.15064 1.19735 1.22268 1.27377 Alpha virt. eigenvalues -- 1.33422 1.39929 1.44260 1.47004 1.48894 Alpha virt. eigenvalues -- 1.56063 1.57486 1.65973 1.70322 1.73901 Alpha virt. eigenvalues -- 1.74462 1.78231 1.80260 1.88497 1.94793 Alpha virt. eigenvalues -- 1.99304 2.01238 2.09156 2.09981 2.14905 Alpha virt. eigenvalues -- 2.16313 2.20325 2.21158 2.25125 2.27785 Alpha virt. eigenvalues -- 2.31591 2.33375 2.38358 2.39667 2.42325 Alpha virt. eigenvalues -- 2.44008 2.48182 2.60742 2.64513 2.67938 Alpha virt. eigenvalues -- 2.71197 2.77562 2.80974 2.91880 3.09904 Alpha virt. eigenvalues -- 3.23067 3.26113 3.31120 3.34384 3.37659 Alpha virt. eigenvalues -- 3.41666 3.47370 3.51669 3.53991 3.58645 Alpha virt. eigenvalues -- 3.77326 3.94194 4.20474 4.21278 4.41626 Alpha virt. eigenvalues -- 5.05146 5.37859 5.74656 6.85903 6.96230 Alpha virt. eigenvalues -- 6.99930 7.13193 7.29999 7.95601 17.33586 Alpha virt. eigenvalues -- 17.39235 17.59501 23.81219 23.97618 49.93935 Alpha virt. eigenvalues -- 189.12020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208360 0.083156 -0.006186 -0.004583 0.095358 0.019203 2 C 0.083156 5.020901 0.136625 0.037736 0.077959 -0.035738 3 O -0.006186 0.136625 8.152258 0.232664 -0.044272 0.002563 4 H -0.004583 0.037736 0.232664 0.479308 -0.017988 -0.001772 5 S 0.095358 0.077959 -0.044272 -0.017988 15.895139 0.286025 6 H 0.019203 -0.035738 0.002563 -0.001772 0.286025 0.632133 7 H -0.070444 0.492929 -0.084837 0.010839 -0.061854 -0.005365 8 H 0.408954 -0.043782 0.001066 -0.001847 0.010415 -0.000258 9 H 0.409215 -0.017366 -0.010147 0.003873 -0.017707 0.000101 10 H 0.415021 -0.032941 0.007621 -0.000444 -0.008586 0.000104 7 8 9 10 1 C -0.070444 0.408954 0.409215 0.415021 2 C 0.492929 -0.043782 -0.017366 -0.032941 3 O -0.084837 0.001066 -0.010147 0.007621 4 H 0.010839 -0.001847 0.003873 -0.000444 5 S -0.061854 0.010415 -0.017707 -0.008586 6 H -0.005365 -0.000258 0.000101 0.000104 7 H 0.611229 -0.007502 0.006776 -0.003715 8 H -0.007502 0.550216 -0.028340 -0.025617 9 H 0.006776 -0.028340 0.555031 -0.029617 10 H -0.003715 -0.025617 -0.029617 0.540836 Mulliken charges: 1 1 C -0.558054 2 C 0.280521 3 O -0.387356 4 H 0.262214 5 S -0.214488 6 H 0.103004 7 H 0.111945 8 H 0.136696 9 H 0.128180 10 H 0.137337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155840 2 C 0.392466 3 O -0.125142 5 S -0.111484 APT charges: 1 1 C -0.028589 2 C 0.684457 3 O -0.666568 4 H 0.267961 5 S -0.243842 6 H 0.026345 7 H -0.049414 8 H -0.001094 9 H 0.001135 10 H 0.009609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018939 2 C 0.635044 3 O -0.398608 5 S -0.217497 Electronic spatial extent (au): = 413.8059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6425 Y= -0.4574 Z= -0.2072 Tot= 0.8154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1319 YY= -34.6998 ZZ= -31.4101 XY= 3.7966 XZ= 1.6202 YZ= -0.9494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7180 YY= -1.2859 ZZ= 2.0039 XY= 3.7966 XZ= 1.6202 YZ= -0.9494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1617 YYY= 1.2671 ZZZ= -0.5901 XYY= 1.3137 XXY= 3.3255 XXZ= 0.4591 XZZ= -5.1498 YZZ= 5.0325 YYZ= -3.0276 XYZ= 3.7181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4686 YYYY= -183.7653 ZZZZ= -63.1380 XXXY= 8.5585 XXXZ= 0.8752 YYYX= 1.7990 YYYZ= -6.8586 ZZZX= 4.1787 ZZZY= -2.1697 XXYY= -86.7421 XXZZ= -65.8162 YYZZ= -36.8212 XXYZ= 1.1730 YYXZ= 3.5621 ZZXY= -2.9412 N-N= 1.703548508345D+02 E-N=-1.650607251591D+03 KE= 5.521128167477D+02 Exact polarizability: 60.937 -0.380 49.491 0.170 -1.302 46.462 Approx polarizability: 83.872 -2.627 70.711 -0.544 -0.686 69.477 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 -0.000831252 0.000141272 -0.000909853 2 6 0.001148772 0.000343160 0.000755775 3 8 -0.000451124 0.000340773 -0.000119663 4 1 0.000116160 -0.000283556 0.000004281 5 16 -0.000080277 -0.000090909 0.000024154 6 1 -0.000086036 0.000021746 0.000022891 7 1 0.000147620 -0.000102098 0.000075292 8 1 -0.000070276 -0.000245937 0.000051300 9 1 -0.000073672 -0.000327769 -0.000036920 10 1 0.000180086 0.000203320 0.000132743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148772 RMS 0.000379057 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3128616618 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000056 -0.000191 0.000063 Rot= 1.000000 0.000063 -0.000017 -0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320394342 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27839413D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.36D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 8.23D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.83D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-13 9.51D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-16 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84763 -19.14290 -10.26557 -10.17857 -7.93459 Alpha occ. eigenvalues -- -5.89822 -5.89482 -5.88868 -1.04878 -0.79326 Alpha occ. eigenvalues -- -0.71865 -0.62919 -0.51081 -0.48550 -0.44669 Alpha occ. eigenvalues -- -0.40934 -0.39599 -0.38284 -0.33579 -0.29678 Alpha occ. eigenvalues -- -0.25243 Alpha virt. eigenvalues -- -0.01213 0.01114 0.01718 0.02383 0.03502 Alpha virt. eigenvalues -- 0.05116 0.06460 0.06863 0.07198 0.07895 Alpha virt. eigenvalues -- 0.09975 0.10623 0.12186 0.13586 0.15260 Alpha virt. eigenvalues -- 0.17129 0.18172 0.19012 0.20094 0.21408 Alpha virt. eigenvalues -- 0.22774 0.23684 0.26920 0.28250 0.30110 Alpha virt. eigenvalues -- 0.31973 0.32679 0.33651 0.35587 0.38612 Alpha virt. eigenvalues -- 0.39151 0.41607 0.44259 0.45127 0.49905 Alpha virt. eigenvalues -- 0.51957 0.54685 0.55495 0.57880 0.58852 Alpha virt. eigenvalues -- 0.60291 0.63222 0.66330 0.68897 0.73425 Alpha virt. eigenvalues -- 0.77714 0.78746 0.84174 0.85866 0.91193 Alpha virt. eigenvalues -- 0.95130 0.99966 1.00781 1.06306 1.07395 Alpha virt. eigenvalues -- 1.13204 1.14962 1.19721 1.22186 1.27319 Alpha virt. eigenvalues -- 1.33492 1.39926 1.44265 1.46999 1.48797 Alpha virt. eigenvalues -- 1.56015 1.57633 1.66102 1.70353 1.73828 Alpha virt. eigenvalues -- 1.74301 1.78225 1.80419 1.88379 1.94630 Alpha virt. eigenvalues -- 1.99374 2.01173 2.08997 2.10010 2.14843 Alpha virt. eigenvalues -- 2.16262 2.20338 2.21004 2.25125 2.27854 Alpha virt. eigenvalues -- 2.31531 2.33286 2.38363 2.39670 2.42270 Alpha virt. eigenvalues -- 2.43969 2.48405 2.60782 2.64548 2.67902 Alpha virt. eigenvalues -- 2.71233 2.77451 2.80890 2.91880 3.09776 Alpha virt. eigenvalues -- 3.22625 3.25947 3.30920 3.34560 3.37985 Alpha virt. eigenvalues -- 3.41599 3.47306 3.51698 3.53876 3.58602 Alpha virt. eigenvalues -- 3.77393 3.94103 4.20408 4.21264 4.40834 Alpha virt. eigenvalues -- 5.05140 5.37965 5.74135 6.85868 6.96357 Alpha virt. eigenvalues -- 6.99898 7.12963 7.30035 7.95594 17.33579 Alpha virt. eigenvalues -- 17.39206 17.59523 23.80954 23.97562 49.93945 Alpha virt. eigenvalues -- 189.12023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207599 0.084731 -0.007161 -0.004027 0.094681 0.019149 2 C 0.084731 5.021987 0.136087 0.037238 0.078519 -0.036029 3 O -0.007161 0.136087 8.152832 0.232267 -0.044002 0.002594 4 H -0.004027 0.037238 0.232267 0.479808 -0.018142 -0.001769 5 S 0.094681 0.078519 -0.044002 -0.018142 15.893880 0.286365 6 H 0.019149 -0.036029 0.002594 -0.001769 0.286365 0.631990 7 H -0.069728 0.492351 -0.084139 0.010780 -0.062035 -0.005377 8 H 0.408575 -0.042711 0.000936 -0.001817 0.010218 -0.000256 9 H 0.408803 -0.016606 -0.010082 0.003791 -0.017426 0.000101 10 H 0.415391 -0.033979 0.007715 -0.000455 -0.008564 0.000102 7 8 9 10 1 C -0.069728 0.408575 0.408803 0.415391 2 C 0.492351 -0.042711 -0.016606 -0.033979 3 O -0.084139 0.000936 -0.010082 0.007715 4 H 0.010780 -0.001817 0.003791 -0.000455 5 S -0.062035 0.010218 -0.017426 -0.008564 6 H -0.005377 -0.000256 0.000101 0.000102 7 H 0.610248 -0.007345 0.006636 -0.003762 8 H -0.007345 0.549722 -0.028168 -0.025711 9 H 0.006636 -0.028168 0.554308 -0.029724 10 H -0.003762 -0.025711 -0.029724 0.541596 Mulliken charges: 1 1 C -0.558014 2 C 0.278412 3 O -0.387046 4 H 0.262325 5 S -0.213495 6 H 0.103130 7 H 0.112372 8 H 0.136559 9 H 0.128365 10 H 0.137392 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155698 2 C 0.390784 3 O -0.124721 5 S -0.110365 APT charges: 1 1 C -0.027582 2 C 0.681642 3 O -0.666109 4 H 0.267671 5 S -0.242165 6 H 0.026639 7 H -0.049076 8 H -0.000795 9 H 0.001422 10 H 0.008353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018602 2 C 0.632566 3 O -0.398438 5 S -0.215526 Electronic spatial extent (au): = 413.9344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6226 Y= -0.4720 Z= -0.2013 Tot= 0.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1296 YY= -34.7535 ZZ= -31.3911 XY= 3.8128 XZ= 1.6146 YZ= -0.9201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7049 YY= -1.3288 ZZ= 2.0336 XY= 3.8128 XZ= 1.6146 YZ= -0.9201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1764 YYY= 1.2676 ZZZ= -0.5897 XYY= 1.3777 XXY= 3.2729 XXZ= 0.4558 XZZ= -5.1382 YZZ= 5.0015 YYZ= -3.0059 XYZ= 3.6822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3656 YYYY= -184.2433 ZZZZ= -63.1533 XXXY= 8.5786 XXXZ= 0.7823 YYYX= 1.7425 YYYZ= -6.7355 ZZZX= 4.1389 ZZZY= -2.1667 XXYY= -86.7606 XXZZ= -65.8175 YYZZ= -36.8477 XXYZ= 1.2005 YYXZ= 3.5311 ZZXY= -2.9148 N-N= 1.703128616618D+02 E-N=-1.650518048205D+03 KE= 5.521075783866D+02 Exact polarizability: 60.895 -0.359 49.497 0.182 -1.280 46.447 Approx polarizability: 83.792 -2.623 70.729 -0.518 -0.646 69.463 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 0.000825250 -0.000152118 0.000904843 2 6 -0.001144780 -0.000337578 -0.000748583 3 8 0.000453205 -0.000338081 0.000104973 4 1 -0.000117989 0.000283388 0.000008132 5 16 0.000082069 0.000090552 -0.000024488 6 1 0.000086533 -0.000022479 -0.000023180 7 1 -0.000147362 0.000101891 -0.000075758 8 1 0.000073996 0.000244547 -0.000052011 9 1 0.000072974 0.000326239 0.000042912 10 1 -0.000183897 -0.000196362 -0.000136840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144780 RMS 0.000377155 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3281536619 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000152 -0.000041 -0.000039 Rot= 1.000000 -0.000025 0.000000 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320393691 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27778379D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.36D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.15D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 8.23D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.78D-10 3.94D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.11D-13 9.59D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.72D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.27 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 -- -88.84760 -19.14272 -10.26545 -10.17854 -7.93456 Alpha occ. eigenvalues -- -5.89820 -5.89479 -5.88865 -1.04810 -0.79380 Alpha occ. eigenvalues -- -0.71889 -0.62903 -0.51086 -0.48569 -0.44705 Alpha occ. eigenvalues -- -0.40905 -0.39565 -0.38309 -0.33566 -0.29684 Alpha occ. eigenvalues -- -0.25237 Alpha virt. eigenvalues -- -0.01199 0.01108 0.01721 0.02384 0.03502 Alpha virt. eigenvalues -- 0.05106 0.06448 0.06868 0.07204 0.07901 Alpha virt. eigenvalues -- 0.09977 0.10618 0.12191 0.13568 0.15239 Alpha virt. eigenvalues -- 0.17139 0.18143 0.18999 0.20079 0.21487 Alpha virt. eigenvalues -- 0.22787 0.23679 0.26927 0.28258 0.30114 Alpha virt. eigenvalues -- 0.31997 0.32665 0.33653 0.35600 0.38616 Alpha virt. eigenvalues -- 0.39167 0.41582 0.44230 0.45166 0.49851 Alpha virt. eigenvalues -- 0.52033 0.54701 0.55515 0.57908 0.58868 Alpha virt. eigenvalues -- 0.60295 0.63210 0.66300 0.68914 0.73439 Alpha virt. eigenvalues -- 0.77786 0.78739 0.84189 0.85920 0.91184 Alpha virt. eigenvalues -- 0.95099 0.99965 1.00736 1.06351 1.07463 Alpha virt. eigenvalues -- 1.13301 1.14992 1.19743 1.22267 1.27390 Alpha virt. eigenvalues -- 1.33435 1.39907 1.44239 1.47001 1.48936 Alpha virt. eigenvalues -- 1.55986 1.57516 1.66101 1.70327 1.73873 Alpha virt. eigenvalues -- 1.74279 1.78221 1.80351 1.88436 1.94633 Alpha virt. eigenvalues -- 1.99350 2.01221 2.09037 2.10013 2.14874 Alpha virt. eigenvalues -- 2.16234 2.20318 2.21058 2.25094 2.27784 Alpha virt. eigenvalues -- 2.31568 2.33226 2.38355 2.39739 2.42255 Alpha virt. eigenvalues -- 2.43950 2.48313 2.60704 2.64579 2.67869 Alpha virt. eigenvalues -- 2.71221 2.77525 2.80983 2.91919 3.10047 Alpha virt. eigenvalues -- 3.22947 3.26093 3.30929 3.34533 3.37565 Alpha virt. eigenvalues -- 3.41514 3.47435 3.51734 3.53881 3.58697 Alpha virt. eigenvalues -- 3.77381 3.94170 4.20467 4.21305 4.41579 Alpha virt. eigenvalues -- 5.05146 5.37762 5.74066 6.85877 6.96313 Alpha virt. eigenvalues -- 6.99876 7.13016 7.30080 7.95607 17.33572 Alpha virt. eigenvalues -- 17.39203 17.59525 23.81004 23.97602 49.93961 Alpha virt. eigenvalues -- 189.12034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209203 0.082742 -0.006677 -0.004167 0.095804 0.019064 2 C 0.082742 5.022211 0.136579 0.037331 0.077392 -0.035500 3 O -0.006677 0.136579 8.152819 0.232438 -0.044096 0.002481 4 H -0.004167 0.037331 0.232438 0.479845 -0.018033 -0.001764 5 S 0.095804 0.077392 -0.044096 -0.018033 15.894730 0.286131 6 H 0.019064 -0.035500 0.002481 -0.001764 0.286131 0.631733 7 H -0.070273 0.492453 -0.084048 0.010758 -0.062035 -0.005352 8 H 0.408900 -0.043036 0.000937 -0.001825 0.010276 -0.000254 9 H 0.409003 -0.017216 -0.010200 0.003837 -0.017573 0.000102 10 H 0.415337 -0.033736 0.007704 -0.000453 -0.008652 0.000105 7 8 9 10 1 C -0.070273 0.408900 0.409003 0.415337 2 C 0.492453 -0.043036 -0.017216 -0.033736 3 O -0.084048 0.000937 -0.010200 0.007704 4 H 0.010758 -0.001825 0.003837 -0.000453 5 S -0.062035 0.010276 -0.017573 -0.008652 6 H -0.005352 -0.000254 0.000102 0.000105 7 H 0.610694 -0.007421 0.006772 -0.003806 8 H -0.007421 0.549575 -0.028207 -0.025646 9 H 0.006772 -0.028207 0.554909 -0.029720 10 H -0.003806 -0.025646 -0.029720 0.541370 Mulliken charges: 1 1 C -0.558937 2 C 0.280781 3 O -0.387937 4 H 0.262033 5 S -0.213944 6 H 0.103254 7 H 0.112257 8 H 0.136701 9 H 0.128294 10 H 0.137497 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156445 2 C 0.393038 3 O -0.125904 5 S -0.110690 APT charges: 1 1 C -0.028101 2 C 0.680994 3 O -0.665680 4 H 0.267205 5 S -0.242117 6 H 0.026753 7 H -0.049172 8 H -0.000230 9 H 0.001306 10 H 0.009040 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017984 2 C 0.631822 3 O -0.398475 5 S -0.215364 Electronic spatial extent (au): = 413.8694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6257 Y= -0.4745 Z= -0.2018 Tot= 0.8108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1095 YY= -34.7430 ZZ= -31.4029 XY= 3.8258 XZ= 1.6166 YZ= -0.9403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6910 YY= -1.3245 ZZ= 2.0155 XY= 3.8258 XZ= 1.6166 YZ= -0.9403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1729 YYY= 1.2514 ZZZ= -0.5852 XYY= 1.3584 XXY= 3.2920 XXZ= 0.4689 XZZ= -5.1386 YZZ= 5.0135 YYZ= -3.0136 XYZ= 3.7013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.1950 YYYY= -184.0614 ZZZZ= -63.1269 XXXY= 8.7365 XXXZ= 0.8327 YYYX= 1.8160 YYYZ= -6.7533 ZZZX= 4.1509 ZZZY= -2.1412 XXYY= -86.7419 XXZZ= -65.8245 YYZZ= -36.8398 XXYZ= 1.1931 YYXZ= 3.5436 ZZXY= -2.9201 N-N= 1.703281536619D+02 E-N=-1.650551333003D+03 KE= 5.521096933512D+02 Exact polarizability: 60.897 -0.370 49.485 0.181 -1.304 46.439 Approx polarizability: 83.806 -2.595 70.695 -0.515 -0.704 69.446 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 0.000306392 -0.000863277 -0.000605134 2 6 -0.000128855 0.002060875 0.000234382 3 8 0.000349510 -0.001006555 0.000462849 4 1 0.000016821 -0.000014249 0.000032309 5 16 0.000103362 -0.000360569 -0.000254215 6 1 -0.000250693 0.000047063 0.000091479 7 1 -0.000037681 0.000211350 0.000020926 8 1 0.000086888 0.000169817 0.000073154 9 1 -0.000245870 -0.000119887 -0.000061029 10 1 -0.000199873 -0.000124568 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060875 RMS 0.000495856 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3397568048 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000152 0.000041 0.000039 Rot= 1.000000 0.000025 -0.000000 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320393689 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27759426D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.40D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.00D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.25D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 8.10D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-10 3.99D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.07D-13 9.40D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.67D-16 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84733 -19.14325 -10.26555 -10.17848 -7.93428 Alpha occ. eigenvalues -- -5.89791 -5.89452 -5.88838 -1.04992 -0.79291 Alpha occ. eigenvalues -- -0.71842 -0.62986 -0.51090 -0.48580 -0.44709 Alpha occ. eigenvalues -- -0.40920 -0.39624 -0.38231 -0.33582 -0.29671 Alpha occ. eigenvalues -- -0.25228 Alpha virt. eigenvalues -- -0.01211 0.01121 0.01714 0.02379 0.03506 Alpha virt. eigenvalues -- 0.05132 0.06456 0.06861 0.07203 0.07893 Alpha virt. eigenvalues -- 0.09979 0.10635 0.12186 0.13604 0.15283 Alpha virt. eigenvalues -- 0.17137 0.18207 0.19007 0.20104 0.21419 Alpha virt. eigenvalues -- 0.22795 0.23689 0.26926 0.28248 0.30110 Alpha virt. eigenvalues -- 0.31975 0.32679 0.33662 0.35576 0.38642 Alpha virt. eigenvalues -- 0.39166 0.41611 0.44293 0.45153 0.49890 Alpha virt. eigenvalues -- 0.52010 0.54676 0.55570 0.57836 0.58838 Alpha virt. eigenvalues -- 0.60299 0.63280 0.66340 0.68905 0.73434 Alpha virt. eigenvalues -- 0.77710 0.78739 0.84148 0.85872 0.91127 Alpha virt. eigenvalues -- 0.95015 0.99913 1.00923 1.06291 1.07387 Alpha virt. eigenvalues -- 1.13180 1.15034 1.19714 1.22188 1.27307 Alpha virt. eigenvalues -- 1.33478 1.39948 1.44285 1.47000 1.48757 Alpha virt. eigenvalues -- 1.56093 1.57603 1.65981 1.70344 1.73856 Alpha virt. eigenvalues -- 1.74485 1.78236 1.80325 1.88442 1.94790 Alpha virt. eigenvalues -- 1.99325 2.01195 2.09115 2.09978 2.14871 Alpha virt. eigenvalues -- 2.16342 2.20344 2.21104 2.25156 2.27855 Alpha virt. eigenvalues -- 2.31555 2.33440 2.38367 2.39596 2.42350 Alpha virt. eigenvalues -- 2.44017 2.48277 2.60822 2.64482 2.67967 Alpha virt. eigenvalues -- 2.71211 2.77490 2.80878 2.91845 3.09633 Alpha virt. eigenvalues -- 3.22743 3.25968 3.31121 3.34414 3.38065 Alpha virt. eigenvalues -- 3.41755 3.47240 3.51635 3.53985 3.58553 Alpha virt. eigenvalues -- 3.77339 3.94129 4.20418 4.21236 4.40883 Alpha virt. eigenvalues -- 5.05141 5.38060 5.74732 6.85894 6.96275 Alpha virt. eigenvalues -- 6.99952 7.13139 7.29952 7.95588 17.33594 Alpha virt. eigenvalues -- 17.39237 17.59499 23.81170 23.97582 49.93920 Alpha virt. eigenvalues -- 189.12009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206762 0.085152 -0.006671 -0.004443 0.094225 0.019289 2 C 0.085152 5.020669 0.136125 0.037649 0.079091 -0.036270 3 O -0.006671 0.136125 8.152257 0.232493 -0.044173 0.002678 4 H -0.004443 0.037649 0.232493 0.479270 -0.018098 -0.001776 5 S 0.094225 0.079091 -0.044173 -0.018098 15.894289 0.286259 6 H 0.019289 -0.036270 0.002678 -0.001776 0.286259 0.632390 7 H -0.069896 0.492827 -0.084929 0.010860 -0.061854 -0.005391 8 H 0.408623 -0.043454 0.001066 -0.001839 0.010357 -0.000260 9 H 0.409017 -0.016756 -0.010028 0.003827 -0.017559 0.000100 10 H 0.415079 -0.033182 0.007631 -0.000446 -0.008498 0.000101 7 8 9 10 1 C -0.069896 0.408623 0.409017 0.415079 2 C 0.492827 -0.043454 -0.016756 -0.033182 3 O -0.084929 0.001066 -0.010028 0.007631 4 H 0.010860 -0.001839 0.003827 -0.000446 5 S -0.061854 0.010357 -0.017559 -0.008498 6 H -0.005391 -0.000260 0.000100 0.000101 7 H 0.610781 -0.007426 0.006640 -0.003671 8 H -0.007426 0.550364 -0.028299 -0.025683 9 H 0.006640 -0.028299 0.554430 -0.029622 10 H -0.003671 -0.025683 -0.029622 0.541059 Mulliken charges: 1 1 C -0.557136 2 C 0.278151 3 O -0.386449 4 H 0.262503 5 S -0.214040 6 H 0.102881 7 H 0.112059 8 H 0.136551 9 H 0.128250 10 H 0.137232 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155104 2 C 0.390209 3 O -0.123946 5 S -0.111159 APT charges: 1 1 C -0.028072 2 C 0.685125 3 O -0.667015 4 H 0.268430 5 S -0.243896 6 H 0.026236 7 H -0.049318 8 H -0.001652 9 H 0.001250 10 H 0.008912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019562 2 C 0.635807 3 O -0.398586 5 S -0.217660 Electronic spatial extent (au): = 413.8709 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6394 Y= -0.4549 Z= -0.2066 Tot= 0.8115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1521 YY= -34.7105 ZZ= -31.3982 XY= 3.7835 XZ= 1.6181 YZ= -0.9292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7318 YY= -1.2902 ZZ= 2.0221 XY= 3.7835 XZ= 1.6181 YZ= -0.9292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1651 YYY= 1.2834 ZZZ= -0.5947 XYY= 1.3333 XXY= 3.3064 XXZ= 0.4460 XZZ= -5.1494 YZZ= 5.0206 YYZ= -3.0197 XYZ= 3.6989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6386 YYYY= -183.9485 ZZZZ= -63.1641 XXXY= 8.4007 XXXZ= 0.8250 YYYX= 1.7253 YYYZ= -6.8410 ZZZX= 4.1669 ZZZY= -2.1953 XXYY= -86.7612 XXZZ= -65.8092 YYZZ= -36.8291 XXYZ= 1.1804 YYXZ= 3.5493 ZZXY= -2.9359 N-N= 1.703397568048D+02 E-N=-1.650574399996D+03 KE= 5.521107877841D+02 Exact polarizability: 60.934 -0.368 49.502 0.171 -1.277 46.469 Approx polarizability: 83.859 -2.655 70.746 -0.547 -0.628 69.493 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 -0.000313718 0.000853449 0.000598825 2 6 0.000139396 -0.002065933 -0.000221228 3 8 -0.000355380 0.001022208 -0.000470633 4 1 -0.000016482 0.000014225 -0.000032664 5 16 -0.000100955 0.000361588 0.000254241 6 1 0.000250429 -0.000049265 -0.000092304 7 1 0.000038279 -0.000211200 -0.000020044 8 1 -0.000083225 -0.000170268 -0.000074004 9 1 0.000244030 0.000119530 0.000063891 10 1 0.000197625 0.000125666 -0.000006080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065933 RMS 0.000497192 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3194776345 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000191 0.000119 0.000015 Rot= 1.000000 -0.000001 0.000034 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320392085 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27799784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.35D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.95D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.25D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.12D-07 8.20D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.03D-13 9.32D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.70D-16 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84765 -19.14263 -10.26549 -10.17839 -7.93460 Alpha occ. eigenvalues -- -5.89823 -5.89483 -5.88869 -1.04853 -0.79328 Alpha occ. eigenvalues -- -0.71864 -0.62960 -0.51070 -0.48557 -0.44677 Alpha occ. eigenvalues -- -0.40882 -0.39569 -0.38276 -0.33557 -0.29681 Alpha occ. eigenvalues -- -0.25241 Alpha virt. eigenvalues -- -0.01204 0.01114 0.01722 0.02381 0.03502 Alpha virt. eigenvalues -- 0.05122 0.06451 0.06866 0.07206 0.07899 Alpha virt. eigenvalues -- 0.09979 0.10629 0.12197 0.13592 0.15269 Alpha virt. eigenvalues -- 0.17132 0.18178 0.18987 0.20065 0.21439 Alpha virt. eigenvalues -- 0.22809 0.23689 0.26945 0.28254 0.30118 Alpha virt. eigenvalues -- 0.31982 0.32664 0.33658 0.35563 0.38627 Alpha virt. eigenvalues -- 0.39170 0.41607 0.44288 0.45183 0.49863 Alpha virt. eigenvalues -- 0.52018 0.54719 0.55533 0.57896 0.58895 Alpha virt. eigenvalues -- 0.60314 0.63229 0.66254 0.68938 0.73436 Alpha virt. eigenvalues -- 0.77759 0.78727 0.84248 0.85874 0.91151 Alpha virt. eigenvalues -- 0.95087 0.99927 1.00800 1.06328 1.07421 Alpha virt. eigenvalues -- 1.13288 1.15031 1.19733 1.22254 1.27370 Alpha virt. eigenvalues -- 1.33486 1.39880 1.44269 1.46965 1.48784 Alpha virt. eigenvalues -- 1.56061 1.57527 1.66063 1.70343 1.73815 Alpha virt. eigenvalues -- 1.74380 1.78141 1.80372 1.88383 1.94772 Alpha virt. eigenvalues -- 1.99234 2.01197 2.09125 2.09759 2.14874 Alpha virt. eigenvalues -- 2.16261 2.20315 2.20995 2.25119 2.27813 Alpha virt. eigenvalues -- 2.31575 2.33350 2.38339 2.39638 2.42319 Alpha virt. eigenvalues -- 2.43904 2.48300 2.60733 2.64499 2.67922 Alpha virt. eigenvalues -- 2.71281 2.77447 2.80802 2.91912 3.09938 Alpha virt. eigenvalues -- 3.22804 3.25978 3.31130 3.34422 3.37893 Alpha virt. eigenvalues -- 3.41748 3.47264 3.51735 3.53943 3.58723 Alpha virt. eigenvalues -- 3.77222 3.94157 4.20441 4.21292 4.41116 Alpha virt. eigenvalues -- 5.05157 5.37672 5.74553 6.85929 6.96196 Alpha virt. eigenvalues -- 6.99927 7.13252 7.30040 7.95650 17.33546 Alpha virt. eigenvalues -- 17.39208 17.59477 23.81017 23.97602 49.93976 Alpha virt. eigenvalues -- 189.12070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208019 0.084344 -0.006549 -0.004486 0.095160 0.019143 2 C 0.084344 5.019321 0.136112 0.037783 0.078574 -0.036072 3 O -0.006549 0.136112 8.153375 0.232853 -0.043935 0.002584 4 H -0.004486 0.037783 0.232853 0.479314 -0.018083 -0.001773 5 S 0.095160 0.078574 -0.043935 -0.018083 15.892479 0.286359 6 H 0.019143 -0.036072 0.002584 -0.001773 0.286359 0.631983 7 H -0.070562 0.492805 -0.084826 0.010779 -0.061285 -0.005351 8 H 0.408749 -0.042945 0.000921 -0.001812 0.010271 -0.000256 9 H 0.408852 -0.016762 -0.010128 0.003791 -0.017518 0.000100 10 H 0.415297 -0.033698 0.007707 -0.000449 -0.008593 0.000102 7 8 9 10 1 C -0.070562 0.408749 0.408852 0.415297 2 C 0.492805 -0.042945 -0.016762 -0.033698 3 O -0.084826 0.000921 -0.010128 0.007707 4 H 0.010779 -0.001812 0.003791 -0.000449 5 S -0.061285 0.010271 -0.017518 -0.008593 6 H -0.005351 -0.000256 0.000100 0.000102 7 H 0.611206 -0.007421 0.006699 -0.003719 8 H -0.007421 0.549916 -0.028186 -0.025714 9 H 0.006699 -0.028186 0.554638 -0.029724 10 H -0.003719 -0.025714 -0.029724 0.541473 Mulliken charges: 1 1 C -0.557965 2 C 0.280538 3 O -0.388114 4 H 0.262082 5 S -0.213427 6 H 0.103179 7 H 0.111676 8 H 0.136477 9 H 0.128238 10 H 0.137317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155934 2 C 0.392214 3 O -0.126032 5 S -0.110248 APT charges: 1 1 C -0.027849 2 C 0.683064 3 O -0.667358 4 H 0.267723 5 S -0.241740 6 H 0.026665 7 H -0.049414 8 H -0.000837 9 H 0.001173 10 H 0.008574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018939 2 C 0.633649 3 O -0.399635 5 S -0.215076 Electronic spatial extent (au): = 413.9213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6270 Y= -0.4596 Z= -0.2085 Tot= 0.8049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1154 YY= -34.7199 ZZ= -31.3977 XY= 3.7952 XZ= 1.6076 YZ= -0.9423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7044 YY= -1.3089 ZZ= 2.0133 XY= 3.7952 XZ= 1.6076 YZ= -0.9423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1990 YYY= 1.3117 ZZZ= -0.6030 XYY= 1.3471 XXY= 3.2996 XXZ= 0.4443 XZZ= -5.1471 YZZ= 5.0295 YYZ= -3.0530 XYZ= 3.7155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3697 YYYY= -184.0539 ZZZZ= -63.1558 XXXY= 8.5794 XXXZ= 0.8140 YYYX= 1.7161 YYYZ= -6.8536 ZZZX= 4.1411 ZZZY= -2.1738 XXYY= -86.7424 XXZZ= -65.7869 YYZZ= -36.8129 XXYZ= 1.1665 YYXZ= 3.5898 ZZXY= -2.9503 N-N= 1.703194776345D+02 E-N=-1.650534718196D+03 KE= 5.521085061577D+02 Exact polarizability: 60.887 -0.373 49.511 0.161 -1.289 46.457 Approx polarizability: 83.758 -2.620 70.729 -0.567 -0.664 69.470 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 0.000558949 -0.000198724 0.000109966 2 6 -0.001279667 0.000196717 -0.000642611 3 8 -0.000075624 0.000525993 0.000226419 4 1 0.000213667 -0.000483251 0.000024610 5 16 -0.000143730 0.000063002 0.000385860 6 1 0.000073361 -0.000008737 -0.000029960 7 1 0.000750032 -0.000251379 -0.000039074 8 1 0.000061638 0.000155408 -0.000015237 9 1 -0.000067854 0.000069923 -0.000008811 10 1 -0.000090772 -0.000068951 -0.000011162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279667 RMS 0.000361693 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3481065239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000191 -0.000119 -0.000015 Rot= 1.000000 0.000001 -0.000034 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320392081 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27729119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.40D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.02D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.15D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.29D-07 8.20D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.84D-10 3.98D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.16D-13 9.66D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.70D-16 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84728 -19.14334 -10.26552 -10.17863 -7.93425 Alpha occ. eigenvalues -- -5.89788 -5.89448 -5.88834 -1.04948 -0.79342 Alpha occ. eigenvalues -- -0.71868 -0.62928 -0.51106 -0.48592 -0.44736 Alpha occ. eigenvalues -- -0.40942 -0.39621 -0.38263 -0.33591 -0.29674 Alpha occ. eigenvalues -- -0.25224 Alpha virt. eigenvalues -- -0.01206 0.01114 0.01713 0.02382 0.03506 Alpha virt. eigenvalues -- 0.05115 0.06452 0.06864 0.07201 0.07895 Alpha virt. eigenvalues -- 0.09977 0.10625 0.12180 0.13581 0.15253 Alpha virt. eigenvalues -- 0.17144 0.18174 0.19018 0.20118 0.21466 Alpha virt. eigenvalues -- 0.22773 0.23680 0.26909 0.28252 0.30105 Alpha virt. eigenvalues -- 0.31990 0.32680 0.33657 0.35613 0.38632 Alpha virt. eigenvalues -- 0.39163 0.41586 0.44235 0.45137 0.49877 Alpha virt. eigenvalues -- 0.52022 0.54658 0.55549 0.57848 0.58811 Alpha virt. eigenvalues -- 0.60281 0.63261 0.66384 0.68882 0.73438 Alpha virt. eigenvalues -- 0.77734 0.78752 0.84085 0.85925 0.91163 Alpha virt. eigenvalues -- 0.95028 0.99952 1.00858 1.06314 1.07428 Alpha virt. eigenvalues -- 1.13194 1.14995 1.19724 1.22201 1.27327 Alpha virt. eigenvalues -- 1.33430 1.39975 1.44255 1.47037 1.48908 Alpha virt. eigenvalues -- 1.56013 1.57596 1.66017 1.70330 1.73914 Alpha virt. eigenvalues -- 1.74381 1.78316 1.80305 1.88494 1.94651 Alpha virt. eigenvalues -- 1.99437 2.01220 2.09028 2.10224 2.14882 Alpha virt. eigenvalues -- 2.16311 2.20349 2.21167 2.25130 2.27828 Alpha virt. eigenvalues -- 2.31549 2.33310 2.38376 2.39708 2.42279 Alpha virt. eigenvalues -- 2.44066 2.48287 2.60791 2.64565 2.67913 Alpha virt. eigenvalues -- 2.71147 2.77565 2.81062 2.91848 3.09740 Alpha virt. eigenvalues -- 3.22883 3.26071 3.30919 3.34536 3.37734 Alpha virt. eigenvalues -- 3.41523 3.47410 3.51633 3.53923 3.58528 Alpha virt. eigenvalues -- 3.77501 3.94135 4.20445 4.21254 4.41341 Alpha virt. eigenvalues -- 5.05130 5.38153 5.74232 6.85842 6.96390 Alpha virt. eigenvalues -- 6.99902 7.12904 7.29992 7.95546 17.33619 Alpha virt. eigenvalues -- 17.39232 17.59548 23.81148 23.97581 49.93904 Alpha virt. eigenvalues -- 189.11974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207911 0.083544 -0.006796 -0.004123 0.094890 0.019208 2 C 0.083544 5.023626 0.136585 0.037186 0.077909 -0.035700 3 O -0.006796 0.136585 8.151733 0.232075 -0.044339 0.002573 4 H -0.004123 0.037186 0.232075 0.479809 -0.018048 -0.001768 5 S 0.094890 0.077909 -0.044339 -0.018048 15.896515 0.286035 6 H 0.019208 -0.035700 0.002573 -0.001768 0.286035 0.632139 7 H -0.069605 0.492470 -0.084154 0.010841 -0.062619 -0.005391 8 H 0.408777 -0.043546 0.001081 -0.001853 0.010363 -0.000258 9 H 0.409170 -0.017208 -0.010101 0.003874 -0.017616 0.000102 10 H 0.415123 -0.033224 0.007629 -0.000450 -0.008556 0.000104 7 8 9 10 1 C -0.069605 0.408777 0.409170 0.415123 2 C 0.492470 -0.043546 -0.017208 -0.033224 3 O -0.084154 0.001081 -0.010101 0.007629 4 H 0.010841 -0.001853 0.003874 -0.000450 5 S -0.062619 0.010363 -0.017616 -0.008556 6 H -0.005391 -0.000258 0.000102 0.000104 7 H 0.610277 -0.007426 0.006714 -0.003758 8 H -0.007426 0.550022 -0.028322 -0.025615 9 H 0.006714 -0.028322 0.554702 -0.029619 10 H -0.003758 -0.025615 -0.029619 0.540956 Mulliken charges: 1 1 C -0.558100 2 C 0.278360 3 O -0.386286 4 H 0.262458 5 S -0.214534 6 H 0.102957 7 H 0.112653 8 H 0.136777 9 H 0.128304 10 H 0.137411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155608 2 C 0.391013 3 O -0.123828 5 S -0.111577 APT charges: 1 1 C -0.028305 2 C 0.683008 3 O -0.665319 4 H 0.267904 5 S -0.244266 6 H 0.026322 7 H -0.049061 8 H -0.001048 9 H 0.001382 10 H 0.009382 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018589 2 C 0.633948 3 O -0.397415 5 S -0.217944 Electronic spatial extent (au): = 413.8192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6380 Y= -0.4698 Z= -0.2000 Tot= 0.8172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1460 YY= -34.7334 ZZ= -31.4037 XY= 3.8141 XZ= 1.6271 YZ= -0.9272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7183 YY= -1.3057 ZZ= 2.0240 XY= 3.8141 XZ= 1.6271 YZ= -0.9272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1389 YYY= 1.2232 ZZZ= -0.5774 XYY= 1.3444 XXY= 3.2989 XXZ= 0.4708 XZZ= -5.1407 YZZ= 5.0044 YYZ= -2.9804 XYZ= 3.6847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4639 YYYY= -183.9544 ZZZZ= -63.1370 XXXY= 8.5580 XXXZ= 0.8435 YYYX= 1.8251 YYYZ= -6.7410 ZZZX= 4.1769 ZZZY= -2.1625 XXYY= -86.7604 XXZZ= -65.8467 YYZZ= -36.8561 XXYZ= 1.2069 YYXZ= 3.5034 ZZXY= -2.9057 N-N= 1.703481065239D+02 E-N=-1.650590279008D+03 KE= 5.521118411765D+02 Exact polarizability: 60.945 -0.366 49.476 0.190 -1.293 46.452 Approx polarizability: 83.908 -2.630 70.711 -0.495 -0.668 69.471 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 -0.000559291 0.000197883 -0.000110629 2 6 0.001275412 -0.000196263 0.000677902 3 8 0.000077933 -0.000524502 -0.000250651 4 1 -0.000215358 0.000486077 -0.000006135 5 16 0.000147873 -0.000064015 -0.000388621 6 1 -0.000073035 0.000008155 0.000029718 7 1 -0.000749401 0.000248769 0.000012803 8 1 -0.000061252 -0.000155526 0.000015101 9 1 0.000067294 -0.000070174 0.000009167 10 1 0.000089824 0.000069596 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275412 RMS 0.000363928 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3165358166 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000075 0.000192 0.000069 Rot= 1.000000 0.000055 -0.000060 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320390710 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27735437D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 8.18D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.06D-13 9.51D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-16 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84728 -19.14273 -10.26564 -10.17861 -7.93423 Alpha occ. eigenvalues -- -5.89787 -5.89447 -5.88833 -1.04852 -0.79340 Alpha occ. eigenvalues -- -0.71862 -0.62960 -0.51076 -0.48583 -0.44700 Alpha occ. eigenvalues -- -0.40892 -0.39620 -0.38253 -0.33562 -0.29658 Alpha occ. eigenvalues -- -0.25215 Alpha virt. eigenvalues -- -0.01200 0.01117 0.01715 0.02381 0.03506 Alpha virt. eigenvalues -- 0.05123 0.06448 0.06865 0.07203 0.07888 Alpha virt. eigenvalues -- 0.09970 0.10627 0.12189 0.13594 0.15269 Alpha virt. eigenvalues -- 0.17129 0.18172 0.19010 0.20075 0.21468 Alpha virt. eigenvalues -- 0.22765 0.23705 0.26936 0.28251 0.30112 Alpha virt. eigenvalues -- 0.31986 0.32662 0.33661 0.35580 0.38635 Alpha virt. eigenvalues -- 0.39180 0.41598 0.44256 0.45150 0.49864 Alpha virt. eigenvalues -- 0.52058 0.54738 0.55507 0.57886 0.58851 Alpha virt. eigenvalues -- 0.60300 0.63219 0.66302 0.68916 0.73437 Alpha virt. eigenvalues -- 0.77722 0.78757 0.84152 0.85929 0.91152 Alpha virt. eigenvalues -- 0.95096 0.99911 1.00873 1.06337 1.07417 Alpha virt. eigenvalues -- 1.13250 1.15011 1.19850 1.22130 1.27328 Alpha virt. eigenvalues -- 1.33503 1.39909 1.44230 1.47001 1.48881 Alpha virt. eigenvalues -- 1.56002 1.57493 1.66021 1.70342 1.73831 Alpha virt. eigenvalues -- 1.74371 1.78241 1.80325 1.88529 1.94690 Alpha virt. eigenvalues -- 1.99341 2.01266 2.09199 2.10014 2.14839 Alpha virt. eigenvalues -- 2.16244 2.20323 2.21048 2.25227 2.27885 Alpha virt. eigenvalues -- 2.31508 2.33337 2.38420 2.39511 2.42286 Alpha virt. eigenvalues -- 2.43916 2.48401 2.60722 2.64408 2.67896 Alpha virt. eigenvalues -- 2.71184 2.77516 2.81058 2.91844 3.09726 Alpha virt. eigenvalues -- 3.22709 3.26241 3.31016 3.34574 3.37679 Alpha virt. eigenvalues -- 3.41678 3.47322 3.51613 3.53942 3.58602 Alpha virt. eigenvalues -- 3.77203 3.94083 4.20472 4.21250 4.41476 Alpha virt. eigenvalues -- 5.05142 5.37606 5.74463 6.85920 6.96211 Alpha virt. eigenvalues -- 6.99891 7.13199 7.30045 7.95581 17.33590 Alpha virt. eigenvalues -- 17.39247 17.59500 23.81009 23.97595 49.93964 Alpha virt. eigenvalues -- 189.11999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208386 0.082662 -0.006339 -0.004360 0.095218 0.019163 2 C 0.082662 5.022417 0.136116 0.037554 0.077412 -0.035568 3 O -0.006339 0.136116 8.152773 0.232999 -0.044066 0.002485 4 H -0.004360 0.037554 0.232999 0.479125 -0.018028 -0.001765 5 S 0.095218 0.077412 -0.044066 -0.018028 15.896115 0.286023 6 H 0.019163 -0.035568 0.002485 -0.001765 0.286023 0.632187 7 H -0.069443 0.492942 -0.084482 0.010746 -0.062492 -0.005386 8 H 0.408762 -0.043563 0.000944 -0.001825 0.010371 -0.000257 9 H 0.408960 -0.016617 -0.010050 0.003744 -0.017519 0.000102 10 H 0.415430 -0.033741 0.007693 -0.000450 -0.008678 0.000103 7 8 9 10 1 C -0.069443 0.408762 0.408960 0.415430 2 C 0.492942 -0.043563 -0.016617 -0.033741 3 O -0.084482 0.000944 -0.010050 0.007693 4 H 0.010746 -0.001825 0.003744 -0.000450 5 S -0.062492 0.010371 -0.017519 -0.008678 6 H -0.005386 -0.000257 0.000102 0.000103 7 H 0.610023 -0.007387 0.006608 -0.003713 8 H -0.007387 0.550122 -0.028149 -0.025746 9 H 0.006608 -0.028149 0.553989 -0.029588 10 H -0.003713 -0.025746 -0.029588 0.541212 Mulliken charges: 1 1 C -0.558439 2 C 0.280386 3 O -0.388073 4 H 0.262259 5 S -0.214357 6 H 0.102914 7 H 0.112585 8 H 0.136728 9 H 0.128519 10 H 0.137478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155714 2 C 0.392971 3 O -0.125814 5 S -0.111443 APT charges: 1 1 C -0.028406 2 C 0.684176 3 O -0.667448 4 H 0.267982 5 S -0.243975 6 H 0.026372 7 H -0.048795 8 H -0.000989 9 H 0.002107 10 H 0.008977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018312 2 C 0.635381 3 O -0.399466 5 S -0.217603 Electronic spatial extent (au): = 413.9012 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6395 Y= -0.4614 Z= -0.2042 Tot= 0.8146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1423 YY= -34.7164 ZZ= -31.3853 XY= 3.8081 XZ= 1.6291 YZ= -0.9376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7277 YY= -1.3017 ZZ= 2.0294 XY= 3.8081 XZ= 1.6291 YZ= -0.9376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1461 YYY= 1.2923 ZZZ= -0.5971 XYY= 1.3208 XXY= 3.3046 XXZ= 0.4408 XZZ= -5.1607 YZZ= 5.0218 YYZ= -3.0542 XYZ= 3.7101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5215 YYYY= -184.0118 ZZZZ= -63.1352 XXXY= 8.6045 XXXZ= 0.8144 YYYX= 1.7674 YYYZ= -6.8552 ZZZX= 4.1792 ZZZY= -2.1491 XXYY= -86.7524 XXZZ= -65.8126 YYZZ= -36.7868 XXYZ= 1.1726 YYXZ= 3.5814 ZZXY= -2.9167 N-N= 1.703165358166D+02 E-N=-1.650530977869D+03 KE= 5.521090813504D+02 Exact polarizability: 60.942 -0.386 49.504 0.184 -1.296 46.458 Approx polarizability: 83.882 -2.636 70.723 -0.513 -0.674 69.467 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 -0.000240229 -0.000153157 0.001126425 2 6 0.000801202 0.001181806 -0.001177065 3 8 -0.000247247 0.000185751 0.000567537 4 1 0.000218058 -0.000523881 0.000043860 5 16 0.000103669 -0.000145498 -0.000127824 6 1 -0.000058575 0.000012173 0.000017109 7 1 -0.000590843 -0.000501461 -0.000085038 8 1 -0.000104440 -0.000051182 -0.000225192 9 1 0.000115334 0.000148468 0.000071848 10 1 0.000003072 -0.000153019 -0.000211661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181806 RMS 0.000460022 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3510512764 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000075 -0.000192 -0.000069 Rot= 1.000000 -0.000055 0.000060 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320390686 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27796682D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 8.19D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.75D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.12D-13 9.46D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.82D-16 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.27 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 -- -88.84766 -19.14324 -10.26536 -10.17842 -7.93461 Alpha occ. eigenvalues -- -5.89824 -5.89484 -5.88870 -1.04949 -0.79330 Alpha occ. eigenvalues -- -0.71869 -0.62928 -0.51100 -0.48565 -0.44714 Alpha occ. eigenvalues -- -0.40933 -0.39568 -0.38287 -0.33585 -0.29698 Alpha occ. eigenvalues -- -0.25250 Alpha virt. eigenvalues -- -0.01210 0.01111 0.01719 0.02382 0.03502 Alpha virt. eigenvalues -- 0.05115 0.06455 0.06864 0.07204 0.07906 Alpha virt. eigenvalues -- 0.09986 0.10626 0.12188 0.13578 0.15253 Alpha virt. eigenvalues -- 0.17147 0.18180 0.18994 0.20109 0.21438 Alpha virt. eigenvalues -- 0.22817 0.23664 0.26917 0.28255 0.30111 Alpha virt. eigenvalues -- 0.31986 0.32682 0.33654 0.35596 0.38624 Alpha virt. eigenvalues -- 0.39154 0.41594 0.44266 0.45170 0.49876 Alpha virt. eigenvalues -- 0.51982 0.54640 0.55575 0.57859 0.58856 Alpha virt. eigenvalues -- 0.60293 0.63271 0.66337 0.68903 0.73437 Alpha virt. eigenvalues -- 0.77773 0.78722 0.84182 0.85864 0.91157 Alpha virt. eigenvalues -- 0.95020 0.99968 1.00785 1.06306 1.07433 Alpha virt. eigenvalues -- 1.13231 1.15016 1.19606 1.22323 1.27369 Alpha virt. eigenvalues -- 1.33411 1.39945 1.44296 1.47002 1.48812 Alpha virt. eigenvalues -- 1.56075 1.57626 1.66056 1.70329 1.73895 Alpha virt. eigenvalues -- 1.74393 1.78217 1.80352 1.88352 1.94733 Alpha virt. eigenvalues -- 1.99335 2.01146 2.08948 2.09978 2.14908 Alpha virt. eigenvalues -- 2.16330 2.20339 2.21113 2.25018 2.27757 Alpha virt. eigenvalues -- 2.31611 2.33325 2.38304 2.39824 2.42320 Alpha virt. eigenvalues -- 2.44050 2.48191 2.60807 2.64650 2.67944 Alpha virt. eigenvalues -- 2.71248 2.77500 2.80807 2.91917 3.09952 Alpha virt. eigenvalues -- 3.22979 3.25819 3.31036 3.34366 3.37957 Alpha virt. eigenvalues -- 3.41588 3.47349 3.51752 3.53928 3.58650 Alpha virt. eigenvalues -- 3.77520 3.94215 4.20413 4.21293 4.40981 Alpha virt. eigenvalues -- 5.05145 5.38220 5.74324 6.85851 6.96374 Alpha virt. eigenvalues -- 6.99939 7.12959 7.29987 7.95615 17.33575 Alpha virt. eigenvalues -- 17.39194 17.59525 23.81159 23.97586 49.93916 Alpha virt. eigenvalues -- 189.12044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207563 0.085229 -0.007004 -0.004254 0.094823 0.019189 2 C 0.085229 5.020518 0.136580 0.037422 0.079070 -0.036200 3 O -0.007004 0.136580 8.152331 0.231930 -0.044209 0.002673 4 H -0.004254 0.037422 0.231930 0.479993 -0.018101 -0.001776 5 S 0.094823 0.079070 -0.044209 -0.018101 15.892886 0.286368 6 H 0.019189 -0.036200 0.002673 -0.001776 0.286368 0.631938 7 H -0.070738 0.492335 -0.084492 0.010874 -0.061402 -0.005357 8 H 0.408767 -0.042930 0.001058 -0.001840 0.010263 -0.000257 9 H 0.409057 -0.017356 -0.010179 0.003921 -0.017614 0.000100 10 H 0.414987 -0.033176 0.007642 -0.000450 -0.008473 0.000103 7 8 9 10 1 C -0.070738 0.408767 0.409057 0.414987 2 C 0.492335 -0.042930 -0.017356 -0.033176 3 O -0.084492 0.001058 -0.010179 0.007642 4 H 0.010874 -0.001840 0.003921 -0.000450 5 S -0.061402 0.010263 -0.017614 -0.008473 6 H -0.005357 -0.000257 0.000100 0.000103 7 H 0.611454 -0.007461 0.006806 -0.003764 8 H -0.007461 0.549812 -0.028357 -0.025584 9 H 0.006806 -0.028357 0.555353 -0.029754 10 H -0.003764 -0.025584 -0.029754 0.541213 Mulliken charges: 1 1 C -0.557619 2 C 0.278508 3 O -0.386329 4 H 0.262280 5 S -0.213612 6 H 0.103220 7 H 0.111744 8 H 0.136529 9 H 0.128024 10 H 0.137255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155812 2 C 0.390253 3 O -0.124049 5 S -0.110392 APT charges: 1 1 C -0.027747 2 C 0.681897 3 O -0.665239 4 H 0.267649 5 S -0.242029 6 H 0.026613 7 H -0.049680 8 H -0.000894 9 H 0.000450 10 H 0.008980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019211 2 C 0.632217 3 O -0.397590 5 S -0.215416 Electronic spatial extent (au): = 413.8393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6256 Y= -0.4680 Z= -0.2043 Tot= 0.8076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1192 YY= -34.7370 ZZ= -31.4160 XY= 3.8013 XZ= 1.6057 YZ= -0.9318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6951 YY= -1.3129 ZZ= 2.0080 XY= 3.8013 XZ= 1.6057 YZ= -0.9318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1919 YYY= 1.2425 ZZZ= -0.5832 XYY= 1.3708 XXY= 3.2938 XXZ= 0.4741 XZZ= -5.1272 YZZ= 5.0121 YYZ= -2.9792 XYZ= 3.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3121 YYYY= -183.9969 ZZZZ= -63.1575 XXXY= 8.5328 XXXZ= 0.8434 YYYX= 1.7736 YYYZ= -6.7391 ZZZX= 4.1389 ZZZY= -2.1871 XXYY= -86.7505 XXZZ= -65.8211 YYZZ= -36.8820 XXYZ= 1.2008 YYXZ= 3.5118 ZZXY= -2.9390 N-N= 1.703510512764D+02 E-N=-1.650594028523D+03 KE= 5.521112727968D+02 Exact polarizability: 60.889 -0.353 49.483 0.167 -1.285 46.451 Approx polarizability: 83.783 -2.614 70.717 -0.549 -0.657 69.474 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 0.000236731 0.000148700 -0.001126767 2 6 -0.000799604 -0.001180646 0.001205115 3 8 0.000249603 -0.000184605 -0.000587526 4 1 -0.000221383 0.000526882 -0.000029455 5 16 -0.000102680 0.000144235 0.000127173 6 1 0.000058977 -0.000012813 -0.000017247 7 1 0.000592264 0.000501234 0.000066273 8 1 0.000106513 0.000051011 0.000223953 9 1 -0.000115938 -0.000148938 -0.000071781 10 1 -0.000004482 0.000154939 0.000210262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205115 RMS 0.000463083 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3370167644 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000172 0.000240 0.000070 Rot= 1.000000 0.000051 -0.000006 0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320388991 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27831303D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 8.11D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.78D-10 4.01D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.13D-13 9.53D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-16 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84750 -19.14298 -10.26536 -10.17865 -7.93446 Alpha occ. eigenvalues -- -5.89809 -5.89469 -5.88855 -1.04903 -0.79329 Alpha occ. eigenvalues -- -0.71866 -0.62926 -0.51058 -0.48565 -0.44711 Alpha occ. eigenvalues -- -0.40913 -0.39628 -0.38292 -0.33575 -0.29671 Alpha occ. eigenvalues -- -0.25237 Alpha virt. eigenvalues -- -0.01211 0.01117 0.01721 0.02389 0.03503 Alpha virt. eigenvalues -- 0.05118 0.06456 0.06862 0.07199 0.07893 Alpha virt. eigenvalues -- 0.09979 0.10621 0.12181 0.13584 0.15241 Alpha virt. eigenvalues -- 0.17128 0.18187 0.19006 0.20079 0.21407 Alpha virt. eigenvalues -- 0.22798 0.23676 0.26938 0.28233 0.30104 Alpha virt. eigenvalues -- 0.31970 0.32673 0.33663 0.35560 0.38617 Alpha virt. eigenvalues -- 0.39163 0.41575 0.44240 0.45150 0.49842 Alpha virt. eigenvalues -- 0.52014 0.54702 0.55528 0.57849 0.58856 Alpha virt. eigenvalues -- 0.60315 0.63204 0.66294 0.68888 0.73432 Alpha virt. eigenvalues -- 0.77758 0.78713 0.84186 0.85912 0.91156 Alpha virt. eigenvalues -- 0.95156 0.99966 1.00885 1.06285 1.07423 Alpha virt. eigenvalues -- 1.13222 1.14933 1.19705 1.22215 1.27300 Alpha virt. eigenvalues -- 1.33455 1.39941 1.44057 1.46989 1.48818 Alpha virt. eigenvalues -- 1.56094 1.57521 1.65943 1.70312 1.73909 Alpha virt. eigenvalues -- 1.74389 1.78230 1.80243 1.88470 1.94671 Alpha virt. eigenvalues -- 1.99362 2.01195 2.09168 2.09974 2.14900 Alpha virt. eigenvalues -- 2.16309 2.20287 2.21079 2.25131 2.27770 Alpha virt. eigenvalues -- 2.31511 2.33314 2.38325 2.39536 2.42175 Alpha virt. eigenvalues -- 2.43721 2.48082 2.60716 2.64536 2.67859 Alpha virt. eigenvalues -- 2.71200 2.77475 2.80943 2.91902 3.09823 Alpha virt. eigenvalues -- 3.22821 3.25951 3.31185 3.34569 3.38078 Alpha virt. eigenvalues -- 3.41856 3.47433 3.51632 3.53949 3.58664 Alpha virt. eigenvalues -- 3.77423 3.94137 4.20466 4.21310 4.40944 Alpha virt. eigenvalues -- 5.05148 5.37990 5.74279 6.85881 6.96320 Alpha virt. eigenvalues -- 6.99908 7.12992 7.30029 7.95587 17.33577 Alpha virt. eigenvalues -- 17.39227 17.59527 23.81075 23.97504 49.93937 Alpha virt. eigenvalues -- 189.12007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207551 0.083635 -0.006407 -0.004336 0.094394 0.019108 2 C 0.083635 5.023744 0.135567 0.037507 0.078371 -0.035875 3 O -0.006407 0.135567 8.153289 0.232298 -0.043813 0.002596 4 H -0.004336 0.037507 0.232298 0.479822 -0.018219 -0.001767 5 S 0.094394 0.078371 -0.043813 -0.018219 15.894524 0.286300 6 H 0.019108 -0.035875 0.002596 -0.001767 0.286300 0.631958 7 H -0.069967 0.492737 -0.084803 0.010856 -0.061853 -0.005370 8 H 0.409013 -0.043880 0.001143 -0.001854 0.010392 -0.000259 9 H 0.409046 -0.017230 -0.010168 0.003879 -0.017615 0.000101 10 H 0.415264 -0.033673 0.007647 -0.000450 -0.008566 0.000102 7 8 9 10 1 C -0.069967 0.409013 0.409046 0.415264 2 C 0.492737 -0.043880 -0.017230 -0.033673 3 O -0.084803 0.001143 -0.010168 0.007647 4 H 0.010856 -0.001854 0.003879 -0.000450 5 S -0.061853 0.010392 -0.017615 -0.008566 6 H -0.005370 -0.000259 0.000101 0.000102 7 H 0.610896 -0.007429 0.006719 -0.003749 8 H -0.007429 0.549699 -0.028083 -0.025375 9 H 0.006719 -0.028083 0.554693 -0.029516 10 H -0.003749 -0.025375 -0.029516 0.540986 Mulliken charges: 1 1 C -0.557301 2 C 0.279098 3 O -0.387350 4 H 0.262264 5 S -0.213916 6 H 0.103107 7 H 0.111963 8 H 0.136632 9 H 0.128174 10 H 0.137330 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155165 2 C 0.391061 3 O -0.125086 5 S -0.110809 APT charges: 1 1 C -0.028445 2 C 0.682410 3 O -0.665999 4 H 0.267472 5 S -0.243301 6 H 0.026556 7 H -0.049584 8 H -0.000345 9 H 0.001692 10 H 0.009544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017554 2 C 0.632826 3 O -0.398527 5 S -0.216745 Electronic spatial extent (au): = 413.8099 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6289 Y= -0.4639 Z= -0.2023 Tot= 0.8072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1365 YY= -34.7494 ZZ= -31.4005 XY= 3.7884 XZ= 1.6088 YZ= -0.9328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7077 YY= -1.3206 ZZ= 2.0283 XY= 3.7884 XZ= 1.6088 YZ= -0.9328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1691 YYY= 1.2723 ZZZ= -0.5987 XYY= 1.4044 XXY= 3.3363 XXZ= 0.4797 XZZ= -5.1445 YZZ= 5.0074 YYZ= -2.9839 XYZ= 3.7000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3895 YYYY= -184.0729 ZZZZ= -63.1612 XXXY= 8.5115 XXXZ= 0.7965 YYYX= 1.7181 YYYZ= -6.8015 ZZZX= 4.1629 ZZZY= -2.1600 XXYY= -86.8488 XXZZ= -65.8154 YYZZ= -36.8402 XXYZ= 1.1785 YYXZ= 3.5188 ZZXY= -2.9158 N-N= 1.703370167644D+02 E-N=-1.650568627383D+03 KE= 5.521100775669D+02 Exact polarizability: 60.918 -0.377 49.488 0.173 -1.283 46.457 Approx polarizability: 83.842 -2.638 70.723 -0.535 -0.649 69.484 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 0.001179955 0.001564092 0.000567070 2 6 -0.000160893 0.000118562 0.000287910 3 8 0.000104479 -0.000171951 -0.000435864 4 1 -0.000102356 0.000250052 -0.000025184 5 16 -0.000025787 0.000021922 0.000027570 6 1 0.000017263 0.000000139 -0.000009487 7 1 0.000097900 -0.000322865 0.000049054 8 1 -0.000108372 -0.000674421 -0.000245670 9 1 -0.000408463 -0.000480881 0.000071374 10 1 -0.000593724 -0.000304651 -0.000286774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564092 RMS 0.000453262 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3306165618 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000172 -0.000240 -0.000070 Rot= 1.000000 -0.000051 0.000006 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320388954 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27703926D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 8.24D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-10 3.92D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.05D-13 9.45D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84744 -19.14299 -10.26564 -10.17838 -7.93439 Alpha occ. eigenvalues -- -5.89802 -5.89462 -5.88848 -1.04898 -0.79341 Alpha occ. eigenvalues -- -0.71865 -0.62962 -0.51120 -0.48584 -0.44704 Alpha occ. eigenvalues -- -0.40910 -0.39561 -0.38247 -0.33573 -0.29684 Alpha occ. eigenvalues -- -0.25228 Alpha virt. eigenvalues -- -0.01200 0.01111 0.01714 0.02374 0.03506 Alpha virt. eigenvalues -- 0.05120 0.06448 0.06867 0.07208 0.07901 Alpha virt. eigenvalues -- 0.09978 0.10632 0.12195 0.13588 0.15281 Alpha virt. eigenvalues -- 0.17149 0.18164 0.18999 0.20104 0.21497 Alpha virt. eigenvalues -- 0.22783 0.23693 0.26915 0.28273 0.30120 Alpha virt. eigenvalues -- 0.32002 0.32671 0.33652 0.35617 0.38641 Alpha virt. eigenvalues -- 0.39171 0.41618 0.44282 0.45170 0.49898 Alpha virt. eigenvalues -- 0.52027 0.54675 0.55556 0.57895 0.58851 Alpha virt. eigenvalues -- 0.60278 0.63286 0.66346 0.68930 0.73442 Alpha virt. eigenvalues -- 0.77735 0.78765 0.84153 0.85881 0.91152 Alpha virt. eigenvalues -- 0.94960 0.99914 1.00772 1.06358 1.07424 Alpha virt. eigenvalues -- 1.13257 1.15095 1.19751 1.22241 1.27398 Alpha virt. eigenvalues -- 1.33457 1.39916 1.44469 1.47013 1.48874 Alpha virt. eigenvalues -- 1.55984 1.57599 1.66143 1.70359 1.73822 Alpha virt. eigenvalues -- 1.74377 1.78221 1.80440 1.88408 1.94766 Alpha virt. eigenvalues -- 1.99320 2.01218 2.08980 2.10017 2.14846 Alpha virt. eigenvalues -- 2.16265 2.20367 2.21081 2.25118 2.27868 Alpha virt. eigenvalues -- 2.31609 2.33343 2.38394 2.39787 2.42431 Alpha virt. eigenvalues -- 2.44235 2.48509 2.60815 2.64521 2.67983 Alpha virt. eigenvalues -- 2.71231 2.77536 2.80922 2.91864 3.09858 Alpha virt. eigenvalues -- 3.22867 3.26116 3.30863 3.34371 3.37565 Alpha virt. eigenvalues -- 3.41416 3.47243 3.51736 3.53919 3.58585 Alpha virt. eigenvalues -- 3.77297 3.94160 4.20416 4.21225 4.41514 Alpha virt. eigenvalues -- 5.05138 5.37835 5.74514 6.85891 6.96268 Alpha virt. eigenvalues -- 6.99919 7.13164 7.30004 7.95609 17.33589 Alpha virt. eigenvalues -- 17.39213 17.59497 23.81097 23.97672 49.93944 Alpha virt. eigenvalues -- 189.12036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208419 0.084250 -0.006938 -0.004276 0.095652 0.019244 2 C 0.084250 5.019157 0.137137 0.037474 0.078096 -0.035891 3 O -0.006938 0.137137 8.151799 0.232635 -0.044458 0.002562 4 H -0.004276 0.037474 0.232635 0.479291 -0.017911 -0.001774 5 S 0.095652 0.078096 -0.044458 -0.017911 15.894488 0.286089 6 H 0.019244 -0.035891 0.002562 -0.001774 0.286089 0.632166 7 H -0.070205 0.492542 -0.084173 0.010762 -0.062034 -0.005373 8 H 0.408502 -0.042606 0.000859 -0.001810 0.010241 -0.000255 9 H 0.408970 -0.016745 -0.010061 0.003786 -0.017515 0.000101 10 H 0.415145 -0.033247 0.007689 -0.000449 -0.008582 0.000104 7 8 9 10 1 C -0.070205 0.408502 0.408970 0.415145 2 C 0.492542 -0.042606 -0.016745 -0.033247 3 O -0.084173 0.000859 -0.010061 0.007689 4 H 0.010762 -0.001810 0.003786 -0.000449 5 S -0.062034 0.010241 -0.017515 -0.008582 6 H -0.005373 -0.000255 0.000101 0.000104 7 H 0.610576 -0.007418 0.006693 -0.003728 8 H -0.007418 0.550252 -0.028428 -0.025960 9 H 0.006693 -0.028428 0.554661 -0.029830 10 H -0.003728 -0.025960 -0.029830 0.541458 Mulliken charges: 1 1 C -0.558765 2 C 0.279832 3 O -0.387051 4 H 0.262273 5 S -0.214067 6 H 0.103027 7 H 0.112358 8 H 0.136624 9 H 0.128368 10 H 0.137400 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156373 2 C 0.392190 3 O -0.124778 5 S -0.111039 APT charges: 1 1 C -0.027752 2 C 0.683676 3 O -0.666685 4 H 0.268163 5 S -0.242702 6 H 0.026429 7 H -0.048902 8 H -0.001526 9 H 0.000874 10 H 0.008425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019979 2 C 0.634774 3 O -0.398522 5 S -0.216273 Electronic spatial extent (au): = 413.9308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6362 Y= -0.4654 Z= -0.2062 Tot= 0.8148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1251 YY= -34.7041 ZZ= -31.4008 XY= 3.8210 XZ= 1.6259 YZ= -0.9367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7151 YY= -1.2941 ZZ= 2.0092 XY= 3.8210 XZ= 1.6259 YZ= -0.9367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1699 YYY= 1.2630 ZZZ= -0.5810 XYY= 1.2873 XXY= 3.2622 XXZ= 0.4351 XZZ= -5.1432 YZZ= 5.0269 YYZ= -3.0496 XYZ= 3.7001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4469 YYYY= -183.9383 ZZZZ= -63.1304 XXXY= 8.6251 XXXZ= 0.8612 YYYX= 1.8232 YYYZ= -6.7925 ZZZX= 4.1546 ZZZY= -2.1767 XXYY= -86.6540 XXZZ= -65.8187 YYZZ= -36.8291 XXYZ= 1.1953 YYXZ= 3.5746 ZZXY= -2.9406 N-N= 1.703306165618D+02 E-N=-1.650556413046D+03 KE= 5.521102534401D+02 Exact polarizability: 60.914 -0.361 49.500 0.178 -1.299 46.452 Approx polarizability: 83.824 -2.611 70.719 -0.526 -0.682 69.456 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 -0.001195391 -0.001585347 -0.000574207 2 6 0.000163648 -0.000113272 -0.000282705 3 8 -0.000103490 0.000172481 0.000432104 4 1 0.000102267 -0.000249645 0.000027519 5 16 0.000026553 -0.000022379 -0.000027745 6 1 -0.000017015 -0.000000653 0.000009402 7 1 -0.000097371 0.000322617 -0.000050459 8 1 0.000120410 0.000675764 0.000243924 9 1 0.000409062 0.000483763 -0.000061115 10 1 0.000591327 0.000316672 0.000283282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585347 RMS 0.000457408 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3491039637 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000020 -0.000014 -0.000048 Rot= 1.000000 0.000089 0.000019 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320388698 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27718513D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.21D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-07 8.13D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.71D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.06D-13 9.38D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.28 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 -- -88.84759 -19.14290 -10.26540 -10.17858 -7.93454 Alpha occ. eigenvalues -- -5.89818 -5.89477 -5.88864 -1.04897 -0.79341 Alpha occ. eigenvalues -- -0.71883 -0.62939 -0.51092 -0.48524 -0.44725 Alpha occ. eigenvalues -- -0.40934 -0.39575 -0.38281 -0.33609 -0.29681 Alpha occ. eigenvalues -- -0.25243 Alpha virt. eigenvalues -- -0.01208 0.01109 0.01718 0.02391 0.03499 Alpha virt. eigenvalues -- 0.05114 0.06456 0.06865 0.07203 0.07893 Alpha virt. eigenvalues -- 0.09977 0.10623 0.12189 0.13573 0.15250 Alpha virt. eigenvalues -- 0.17110 0.18168 0.19019 0.20110 0.21481 Alpha virt. eigenvalues -- 0.22793 0.23687 0.26928 0.28262 0.30115 Alpha virt. eigenvalues -- 0.31989 0.32690 0.33651 0.35566 0.38628 Alpha virt. eigenvalues -- 0.39156 0.41602 0.44239 0.45129 0.49891 Alpha virt. eigenvalues -- 0.52048 0.54680 0.55583 0.57915 0.58838 Alpha virt. eigenvalues -- 0.60318 0.63237 0.66278 0.68870 0.73437 Alpha virt. eigenvalues -- 0.77773 0.78691 0.84183 0.85883 0.91125 Alpha virt. eigenvalues -- 0.95061 0.99999 1.00794 1.06335 1.07414 Alpha virt. eigenvalues -- 1.13233 1.15037 1.19754 1.22187 1.27356 Alpha virt. eigenvalues -- 1.33480 1.39907 1.44324 1.47016 1.48869 Alpha virt. eigenvalues -- 1.56204 1.57637 1.66053 1.70369 1.73838 Alpha virt. eigenvalues -- 1.74474 1.78274 1.80403 1.88591 1.94813 Alpha virt. eigenvalues -- 1.99276 2.01177 2.08993 2.09944 2.14757 Alpha virt. eigenvalues -- 2.16315 2.20351 2.21032 2.25130 2.27838 Alpha virt. eigenvalues -- 2.31572 2.33391 2.38372 2.39701 2.42236 Alpha virt. eigenvalues -- 2.43970 2.48456 2.60751 2.64550 2.67901 Alpha virt. eigenvalues -- 2.71230 2.77385 2.80963 2.91993 3.09916 Alpha virt. eigenvalues -- 3.22733 3.26152 3.31029 3.34409 3.37555 Alpha virt. eigenvalues -- 3.41656 3.47343 3.51643 3.53937 3.58771 Alpha virt. eigenvalues -- 3.77417 3.94170 4.20418 4.21285 4.41639 Alpha virt. eigenvalues -- 5.05151 5.38119 5.74122 6.85896 6.96368 Alpha virt. eigenvalues -- 6.99908 7.12927 7.30024 7.95597 17.33556 Alpha virt. eigenvalues -- 17.39222 17.59525 23.81157 23.97650 49.93950 Alpha virt. eigenvalues -- 189.12015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209310 0.082203 -0.005925 -0.004489 0.095653 0.019163 2 C 0.082203 5.023103 0.134729 0.037855 0.077358 -0.035637 3 O -0.005925 0.134729 8.154006 0.232046 -0.043267 0.002533 4 H -0.004489 0.037855 0.232046 0.480231 -0.018497 -0.001761 5 S 0.095653 0.077358 -0.043267 -0.018497 15.894171 0.286124 6 H 0.019163 -0.035637 0.002533 -0.001761 0.286124 0.631885 7 H -0.070014 0.493320 -0.085348 0.010935 -0.061787 -0.005375 8 H 0.408800 -0.043252 0.001028 -0.001835 0.010299 -0.000257 9 H 0.409060 -0.016863 -0.010183 0.003856 -0.017597 0.000102 10 H 0.415146 -0.033483 0.007683 -0.000454 -0.008520 0.000104 7 8 9 10 1 C -0.070014 0.408800 0.409060 0.415146 2 C 0.493320 -0.043252 -0.016863 -0.033483 3 O -0.085348 0.001028 -0.010183 0.007683 4 H 0.010935 -0.001835 0.003856 -0.000454 5 S -0.061787 0.010299 -0.017597 -0.008520 6 H -0.005375 -0.000257 0.000102 0.000104 7 H 0.611115 -0.007390 0.006668 -0.003732 8 H -0.007390 0.549839 -0.028255 -0.025674 9 H 0.006668 -0.028255 0.554570 -0.029812 10 H -0.003732 -0.025674 -0.029812 0.541255 Mulliken charges: 1 1 C -0.558908 2 C 0.280668 3 O -0.387302 4 H 0.262113 5 S -0.213936 6 H 0.103120 7 H 0.111607 8 H 0.136696 9 H 0.128455 10 H 0.137486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156270 2 C 0.392275 3 O -0.125188 5 S -0.110816 APT charges: 1 1 C -0.028326 2 C 0.682510 3 O -0.665039 4 H 0.267007 5 S -0.242841 6 H 0.026622 7 H -0.049349 8 H -0.000863 9 H 0.001331 10 H 0.008948 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018910 2 C 0.633161 3 O -0.398032 5 S -0.216218 Electronic spatial extent (au): = 413.8384 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6281 Y= -0.4741 Z= -0.2038 Tot= 0.8129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1198 YY= -34.7337 ZZ= -31.4097 XY= 3.8247 XZ= 1.6133 YZ= -0.9054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6987 YY= -1.3126 ZZ= 2.0114 XY= 3.8247 XZ= 1.6133 YZ= -0.9054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1835 YYY= 1.1973 ZZZ= -0.5862 XYY= 1.3477 XXY= 3.2693 XXZ= 0.4697 XZZ= -5.1330 YZZ= 5.0137 YYZ= -2.9866 XYZ= 3.6691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3256 YYYY= -184.0085 ZZZZ= -63.1398 XXXY= 8.6322 XXXZ= 0.8376 YYYX= 1.8518 YYYZ= -6.7419 ZZZX= 4.1548 ZZZY= -2.1439 XXYY= -86.7224 XXZZ= -65.8071 YYZZ= -36.8501 XXYZ= 1.2065 YYXZ= 3.5222 ZZXY= -2.9109 N-N= 1.703491039637D+02 E-N=-1.650593366975D+03 KE= 5.521125701323D+02 Exact polarizability: 60.901 -0.379 49.491 0.170 -1.264 46.441 Approx polarizability: 83.819 -2.637 70.723 -0.540 -0.613 69.455 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 -0.000422507 -0.000802420 -0.000081288 2 6 0.000050131 0.001241552 0.000942031 3 8 0.000251290 -0.000449070 -0.001168514 4 1 -0.000266872 0.000584840 -0.000065529 5 16 -0.000007132 -0.000083332 -0.000006414 6 1 -0.000052916 0.000018244 0.000009463 7 1 0.000199739 -0.001039214 0.000162107 8 1 0.000013101 0.000161559 0.000055964 9 1 0.000110730 0.000280059 -0.000022330 10 1 0.000124436 0.000087782 0.000174510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241552 RMS 0.000470419 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3184871279 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000020 0.000014 0.000048 Rot= 1.000000 -0.000089 -0.000019 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320388731 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27815031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.19D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.80D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 8.30D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.78D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.12D-13 9.60D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.30 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 -- -88.84735 -19.14308 -10.26560 -10.17844 -7.93430 Alpha occ. eigenvalues -- -5.89793 -5.89454 -5.88839 -1.04904 -0.79329 Alpha occ. eigenvalues -- -0.71849 -0.62949 -0.51088 -0.48622 -0.44689 Alpha occ. eigenvalues -- -0.40890 -0.39614 -0.38258 -0.33538 -0.29675 Alpha occ. eigenvalues -- -0.25222 Alpha virt. eigenvalues -- -0.01202 0.01119 0.01716 0.02372 0.03509 Alpha virt. eigenvalues -- 0.05124 0.06447 0.06864 0.07204 0.07901 Alpha virt. eigenvalues -- 0.09979 0.10630 0.12187 0.13599 0.15271 Alpha virt. eigenvalues -- 0.17167 0.18182 0.18987 0.20074 0.21424 Alpha virt. eigenvalues -- 0.22789 0.23681 0.26924 0.28244 0.30109 Alpha virt. eigenvalues -- 0.31983 0.32655 0.33663 0.35609 0.38631 Alpha virt. eigenvalues -- 0.39177 0.41591 0.44284 0.45192 0.49848 Alpha virt. eigenvalues -- 0.51992 0.54696 0.55500 0.57827 0.58870 Alpha virt. eigenvalues -- 0.60277 0.63253 0.66360 0.68950 0.73437 Alpha virt. eigenvalues -- 0.77722 0.78788 0.84156 0.85911 0.91183 Alpha virt. eigenvalues -- 0.95058 0.99878 1.00865 1.06307 1.07436 Alpha virt. eigenvalues -- 1.13249 1.14989 1.19703 1.22266 1.27341 Alpha virt. eigenvalues -- 1.33436 1.39947 1.44200 1.46987 1.48821 Alpha virt. eigenvalues -- 1.55879 1.57482 1.66027 1.70301 1.73893 Alpha virt. eigenvalues -- 1.74281 1.78176 1.80278 1.88301 1.94613 Alpha virt. eigenvalues -- 1.99399 2.01238 2.09155 2.10047 2.14979 Alpha virt. eigenvalues -- 2.16263 2.20313 2.21126 2.25119 2.27800 Alpha virt. eigenvalues -- 2.31552 2.33273 2.38349 2.39627 2.42359 Alpha virt. eigenvalues -- 2.44002 2.48137 2.60760 2.64514 2.67936 Alpha virt. eigenvalues -- 2.71205 2.77634 2.80898 2.91773 3.09765 Alpha virt. eigenvalues -- 3.22955 3.25902 3.31015 3.34535 3.38084 Alpha virt. eigenvalues -- 3.41612 3.47326 3.51725 3.53933 3.58480 Alpha virt. eigenvalues -- 3.77310 3.94123 4.20467 4.21260 4.40815 Alpha virt. eigenvalues -- 5.05135 5.37702 5.74675 6.85874 6.96220 Alpha virt. eigenvalues -- 6.99921 7.13225 7.30008 7.95599 17.33609 Alpha virt. eigenvalues -- 17.39218 17.59500 23.81009 23.97532 49.93929 Alpha virt. eigenvalues -- 189.12029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206634 0.085673 -0.007418 -0.004125 0.094393 0.019189 2 C 0.085673 5.019899 0.137950 0.037122 0.079111 -0.036132 3 O -0.007418 0.137950 8.151111 0.232889 -0.045009 0.002625 4 H -0.004125 0.037122 0.232889 0.478876 -0.017631 -0.001780 5 S 0.094393 0.079111 -0.045009 -0.017631 15.894838 0.286267 6 H 0.019189 -0.036132 0.002625 -0.001780 0.286267 0.632239 7 H -0.070161 0.491955 -0.083644 0.010685 -0.062106 -0.005368 8 H 0.408727 -0.043238 0.000975 -0.001830 0.010334 -0.000258 9 H 0.408960 -0.017107 -0.010046 0.003809 -0.017536 0.000100 10 H 0.415272 -0.033438 0.007653 -0.000445 -0.008629 0.000102 7 8 9 10 1 C -0.070161 0.408727 0.408960 0.415272 2 C 0.491955 -0.043238 -0.017107 -0.033438 3 O -0.083644 0.000975 -0.010046 0.007653 4 H 0.010685 -0.001830 0.003809 -0.000445 5 S -0.062106 0.010334 -0.017536 -0.008629 6 H -0.005368 -0.000258 0.000100 0.000102 7 H 0.610370 -0.007457 0.006745 -0.003745 8 H -0.007457 0.550097 -0.028252 -0.025656 9 H 0.006745 -0.028252 0.554770 -0.029532 10 H -0.003745 -0.025656 -0.029532 0.541176 Mulliken charges: 1 1 C -0.557145 2 C 0.278205 3 O -0.387085 4 H 0.262429 5 S -0.214033 6 H 0.103014 7 H 0.112726 8 H 0.136558 9 H 0.128089 10 H 0.137242 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155256 2 C 0.390931 3 O -0.124655 5 S -0.111019 APT charges: 1 1 C -0.027838 2 C 0.683565 3 O -0.667654 4 H 0.268635 5 S -0.243164 6 H 0.026363 7 H -0.049127 8 H -0.001019 9 H 0.001228 10 H 0.009010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018619 2 C 0.634439 3 O -0.399019 5 S -0.216800 Electronic spatial extent (au): = 413.9020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6370 Y= -0.4553 Z= -0.2047 Tot= 0.8093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1417 YY= -34.7195 ZZ= -31.3917 XY= 3.7846 XZ= 1.6216 YZ= -0.9641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7241 YY= -1.3018 ZZ= 2.0259 XY= 3.7846 XZ= 1.6216 YZ= -0.9641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1546 YYY= 1.3377 ZZZ= -0.5943 XYY= 1.3437 XXY= 3.3292 XXZ= 0.4451 XZZ= -5.1548 YZZ= 5.0202 YYZ= -3.0467 XYZ= 3.7311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5076 YYYY= -184.0001 ZZZZ= -63.1535 XXXY= 8.5050 XXXZ= 0.8203 YYYX= 1.6893 YYYZ= -6.8525 ZZZX= 4.1633 ZZZY= -2.1927 XXYY= -86.7804 XXZZ= -65.8268 YYZZ= -36.8185 XXYZ= 1.1669 YYXZ= 3.5710 ZZXY= -2.9451 N-N= 1.703184871279D+02 E-N=-1.650531640494D+03 KE= 5.521077775620D+02 Exact polarizability: 60.931 -0.360 49.497 0.181 -1.318 46.469 Approx polarizability: 83.845 -2.613 70.718 -0.522 -0.718 69.486 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 0.000418126 0.000798115 0.000077828 2 6 -0.000045300 -0.001240941 -0.000910773 3 8 -0.000251379 0.000452660 0.001144169 4 1 0.000264568 -0.000581502 0.000079412 5 16 0.000006877 0.000083027 0.000005737 6 1 0.000053114 -0.000018945 -0.000009443 7 1 -0.000197915 0.001034600 -0.000180659 8 1 -0.000012091 -0.000161008 -0.000055873 9 1 -0.000110953 -0.000279545 0.000024228 10 1 -0.000125048 -0.000086461 -0.000174626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240941 RMS 0.000465737 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3376877842 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000087 0.000011 0.000148 Rot= 1.000000 0.000045 -0.000023 0.000012 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320387364 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27762895D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 8.18D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.03D-13 9.44D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-16 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84751 -19.14299 -10.26543 -10.17853 -7.93446 Alpha occ. eigenvalues -- -5.89809 -5.89469 -5.88855 -1.04904 -0.79336 Alpha occ. eigenvalues -- -0.71868 -0.62935 -0.51091 -0.48604 -0.44638 Alpha occ. eigenvalues -- -0.40910 -0.39668 -0.38249 -0.33566 -0.29681 Alpha occ. eigenvalues -- -0.25236 Alpha virt. eigenvalues -- -0.01203 0.01115 0.01716 0.02374 0.03507 Alpha virt. eigenvalues -- 0.05121 0.06452 0.06862 0.07201 0.07898 Alpha virt. eigenvalues -- 0.09985 0.10629 0.12182 0.13565 0.15319 Alpha virt. eigenvalues -- 0.17142 0.18166 0.18996 0.20074 0.21452 Alpha virt. eigenvalues -- 0.22828 0.23667 0.26926 0.28259 0.30112 Alpha virt. eigenvalues -- 0.31972 0.32673 0.33654 0.35591 0.38634 Alpha virt. eigenvalues -- 0.39177 0.41561 0.44254 0.45169 0.49903 Alpha virt. eigenvalues -- 0.51988 0.54709 0.55546 0.57916 0.58782 Alpha virt. eigenvalues -- 0.60301 0.63251 0.66305 0.68885 0.73423 Alpha virt. eigenvalues -- 0.77782 0.78755 0.84137 0.85893 0.91176 Alpha virt. eigenvalues -- 0.95097 0.99963 1.00795 1.06280 1.07452 Alpha virt. eigenvalues -- 1.13253 1.14989 1.19710 1.22228 1.27382 Alpha virt. eigenvalues -- 1.33455 1.39906 1.44234 1.47003 1.48842 Alpha virt. eigenvalues -- 1.56066 1.57520 1.66039 1.70374 1.73868 Alpha virt. eigenvalues -- 1.74422 1.78241 1.80420 1.88447 1.94728 Alpha virt. eigenvalues -- 1.99275 2.01175 2.09070 2.10023 2.14827 Alpha virt. eigenvalues -- 2.16336 2.20344 2.21028 2.25105 2.27844 Alpha virt. eigenvalues -- 2.31464 2.33431 2.38389 2.39369 2.42260 Alpha virt. eigenvalues -- 2.44200 2.48341 2.60648 2.64510 2.68153 Alpha virt. eigenvalues -- 2.71216 2.77474 2.80895 2.91868 3.09709 Alpha virt. eigenvalues -- 3.22884 3.26226 3.31061 3.34437 3.37801 Alpha virt. eigenvalues -- 3.41677 3.47266 3.51703 3.53924 3.58668 Alpha virt. eigenvalues -- 3.77421 3.94146 4.20660 4.21079 4.41177 Alpha virt. eigenvalues -- 5.05147 5.37965 5.74347 6.85875 6.96312 Alpha virt. eigenvalues -- 6.99920 7.13038 7.30023 7.95602 17.33580 Alpha virt. eigenvalues -- 17.39215 17.59520 23.81091 23.97589 49.93936 Alpha virt. eigenvalues -- 189.12026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207587 0.083914 -0.006373 -0.004479 0.094753 0.019222 2 C 0.083914 5.021964 0.136095 0.037613 0.078572 -0.035994 3 O -0.006373 0.136095 8.152730 0.232248 -0.044294 0.002592 4 H -0.004479 0.037613 0.232248 0.479851 -0.018061 -0.001772 5 S 0.094753 0.078572 -0.044294 -0.018061 15.894242 0.286239 6 H 0.019222 -0.035994 0.002592 -0.001772 0.286239 0.632047 7 H -0.070320 0.492768 -0.084614 0.010849 -0.061899 -0.005376 8 H 0.408805 -0.043036 0.000862 -0.001813 0.010310 -0.000256 9 H 0.408766 -0.017140 -0.010046 0.003891 -0.017509 0.000098 10 H 0.415412 -0.033424 0.007647 -0.000440 -0.008808 0.000105 7 8 9 10 1 C -0.070320 0.408805 0.408766 0.415412 2 C 0.492768 -0.043036 -0.017140 -0.033424 3 O -0.084614 0.000862 -0.010046 0.007647 4 H 0.010849 -0.001813 0.003891 -0.000440 5 S -0.061899 0.010310 -0.017509 -0.008808 6 H -0.005376 -0.000256 0.000098 0.000105 7 H 0.611062 -0.007417 0.006730 -0.003676 8 H -0.007417 0.550453 -0.028096 -0.026468 9 H 0.006730 -0.028096 0.554353 -0.028946 10 H -0.003676 -0.026468 -0.028946 0.541245 Mulliken charges: 1 1 C -0.557286 2 C 0.278667 3 O -0.386847 4 H 0.262114 5 S -0.213545 6 H 0.103095 7 H 0.111892 8 H 0.136656 9 H 0.127899 10 H 0.137354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155377 2 C 0.390560 3 O -0.124733 5 S -0.110449 APT charges: 1 1 C -0.028151 2 C 0.682750 3 O -0.666039 4 H 0.267659 5 S -0.242700 6 H 0.026486 7 H -0.049382 8 H -0.001385 9 H 0.001810 10 H 0.008952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018774 2 C 0.633368 3 O -0.398380 5 S -0.216214 Electronic spatial extent (au): = 413.8678 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6329 Y= -0.4662 Z= -0.1999 Tot= 0.8110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1278 YY= -34.7368 ZZ= -31.3918 XY= 3.8200 XZ= 1.6066 YZ= -0.9503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7090 YY= -1.3180 ZZ= 2.0270 XY= 3.8200 XZ= 1.6066 YZ= -0.9503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1982 YYY= 1.2829 ZZZ= -0.6017 XYY= 1.3233 XXY= 3.2618 XXZ= 0.4811 XZZ= -5.1554 YZZ= 5.0021 YYZ= -2.9663 XYZ= 3.7249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4629 YYYY= -184.0609 ZZZZ= -63.1509 XXXY= 8.6113 XXXZ= 0.8016 YYYX= 1.7990 YYYZ= -6.8453 ZZZX= 4.1771 ZZZY= -2.1495 XXYY= -86.6742 XXZZ= -65.7978 YYZZ= -36.8279 XXYZ= 1.1526 YYXZ= 3.4834 ZZXY= -2.9189 N-N= 1.703376877842D+02 E-N=-1.650570168782D+03 KE= 5.521106051429D+02 Exact polarizability: 60.915 -0.349 49.486 0.163 -1.314 46.456 Approx polarizability: 83.821 -2.586 70.702 -0.547 -0.710 69.479 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 -0.000410487 0.000185360 0.000790108 2 6 -0.000303258 -0.000016275 0.000496393 3 8 0.000084087 -0.000076397 -0.000213220 4 1 -0.000054330 0.000139280 -0.000012019 5 16 0.000003399 -0.000017883 -0.000011279 6 1 -0.000013438 0.000006325 -0.000005528 7 1 0.000100661 -0.000021857 0.000052331 8 1 -0.000031517 0.000690799 -0.000395939 9 1 -0.000083574 -0.000755695 0.000114240 10 1 0.000708457 -0.000133656 -0.000815088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815088 RMS 0.000349805 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3299088538 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000087 -0.000011 -0.000148 Rot= 1.000000 -0.000045 0.000023 -0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320387372 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27774856D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 8.15D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-13 9.55D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.81D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84743 -19.14298 -10.26556 -10.17850 -7.93438 Alpha occ. eigenvalues -- -5.89801 -5.89462 -5.88848 -1.04897 -0.79335 Alpha occ. eigenvalues -- -0.71863 -0.62953 -0.51087 -0.48544 -0.44777 Alpha occ. eigenvalues -- -0.40914 -0.39520 -0.38289 -0.33582 -0.29674 Alpha occ. eigenvalues -- -0.25229 Alpha virt. eigenvalues -- -0.01208 0.01114 0.01718 0.02389 0.03501 Alpha virt. eigenvalues -- 0.05117 0.06452 0.06868 0.07206 0.07896 Alpha virt. eigenvalues -- 0.09972 0.10624 0.12195 0.13607 0.15201 Alpha virt. eigenvalues -- 0.17136 0.18185 0.19009 0.20109 0.21453 Alpha virt. eigenvalues -- 0.22754 0.23701 0.26926 0.28247 0.30112 Alpha virt. eigenvalues -- 0.32000 0.32671 0.33660 0.35585 0.38625 Alpha virt. eigenvalues -- 0.39157 0.41635 0.44269 0.45151 0.49835 Alpha virt. eigenvalues -- 0.52055 0.54667 0.55538 0.57830 0.58926 Alpha virt. eigenvalues -- 0.60292 0.63238 0.66336 0.68931 0.73451 Alpha virt. eigenvalues -- 0.77714 0.78723 0.84201 0.85901 0.91137 Alpha virt. eigenvalues -- 0.95011 0.99915 1.00861 1.06361 1.07397 Alpha virt. eigenvalues -- 1.13228 1.15034 1.19747 1.22226 1.27315 Alpha virt. eigenvalues -- 1.33449 1.39947 1.44316 1.47004 1.48853 Alpha virt. eigenvalues -- 1.56014 1.57598 1.66046 1.70298 1.73862 Alpha virt. eigenvalues -- 1.74343 1.78216 1.80262 1.88430 1.94688 Alpha virt. eigenvalues -- 1.99406 2.01239 2.09077 2.09973 2.14915 Alpha virt. eigenvalues -- 2.16237 2.20310 2.21138 2.25145 2.27789 Alpha virt. eigenvalues -- 2.31648 2.33217 2.38322 2.39936 2.42325 Alpha virt. eigenvalues -- 2.43834 2.48275 2.60858 2.64565 2.67688 Alpha virt. eigenvalues -- 2.71216 2.77538 2.80965 2.91896 3.09971 Alpha virt. eigenvalues -- 3.22800 3.25836 3.30991 3.34506 3.37829 Alpha virt. eigenvalues -- 3.41597 3.47410 3.51666 3.53941 3.58580 Alpha virt. eigenvalues -- 3.77298 3.94152 4.20216 4.21448 4.41294 Alpha virt. eigenvalues -- 5.05139 5.37861 5.74446 6.85897 6.96276 Alpha virt. eigenvalues -- 6.99907 7.13118 7.30011 7.95594 17.33585 Alpha virt. eigenvalues -- 17.39225 17.59504 23.81082 23.97590 49.93945 Alpha virt. eigenvalues -- 189.12018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208358 0.083996 -0.006976 -0.004133 0.095297 0.019130 2 C 0.083996 5.020890 0.136621 0.037361 0.077894 -0.035769 3 O -0.006976 0.136621 8.152352 0.232687 -0.043982 0.002565 4 H -0.004133 0.037361 0.232687 0.479264 -0.018066 -0.001768 5 S 0.095297 0.077894 -0.043982 -0.018066 15.894783 0.286148 6 H 0.019130 -0.035769 0.002565 -0.001768 0.286148 0.632076 7 H -0.069848 0.492506 -0.084360 0.010769 -0.061986 -0.005367 8 H 0.408713 -0.043457 0.001142 -0.001852 0.010324 -0.000258 9 H 0.409255 -0.016839 -0.010182 0.003775 -0.017623 0.000104 10 H 0.414979 -0.033494 0.007690 -0.000459 -0.008335 0.000101 7 8 9 10 1 C -0.069848 0.408713 0.409255 0.414979 2 C 0.492506 -0.043457 -0.016839 -0.033494 3 O -0.084360 0.001142 -0.010182 0.007690 4 H 0.010769 -0.001852 0.003775 -0.000459 5 S -0.061986 0.010324 -0.017623 -0.008335 6 H -0.005367 -0.000258 0.000104 0.000101 7 H 0.610413 -0.007430 0.006682 -0.003800 8 H -0.007430 0.549502 -0.028412 -0.024872 9 H 0.006682 -0.028412 0.555005 -0.030404 10 H -0.003800 -0.024872 -0.030404 0.541221 Mulliken charges: 1 1 C -0.558773 2 C 0.280292 3 O -0.387556 4 H 0.262422 5 S -0.214454 6 H 0.103038 7 H 0.112422 8 H 0.136599 9 H 0.128638 10 H 0.137373 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156163 2 C 0.392714 3 O -0.125134 5 S -0.111416 APT charges: 1 1 C -0.028043 2 C 0.683327 3 O -0.666645 4 H 0.267974 5 S -0.243301 6 H 0.026498 7 H -0.049103 8 H -0.000489 9 H 0.000757 10 H 0.009026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018750 2 C 0.634224 3 O -0.398671 5 S -0.216803 Electronic spatial extent (au): = 413.8729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6322 Y= -0.4632 Z= -0.2086 Tot= 0.8111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1339 YY= -34.7168 ZZ= -31.4094 XY= 3.7894 XZ= 1.6281 YZ= -0.9191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7138 YY= -1.2968 ZZ= 2.0106 XY= 3.7894 XZ= 1.6281 YZ= -0.9191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1404 YYY= 1.2523 ZZZ= -0.5780 XYY= 1.3684 XXY= 3.3366 XXZ= 0.4339 XZZ= -5.1326 YZZ= 5.0321 YYZ= -3.0673 XYZ= 3.6755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3729 YYYY= -183.9511 ZZZZ= -63.1408 XXXY= 8.5255 XXXZ= 0.8560 YYYX= 1.7422 YYYZ= -6.7480 ZZZX= 4.1404 ZZZY= -2.1871 XXYY= -86.8289 XXZZ= -65.8361 YYZZ= -36.8412 XXYZ= 1.2205 YYXZ= 3.6094 ZZXY= -2.9370 N-N= 1.703299088538D+02 E-N=-1.650554821318D+03 KE= 5.521097314410D+02 Exact polarizability: 60.917 -0.389 49.502 0.188 -1.268 46.453 Approx polarizability: 83.843 -2.664 70.739 -0.515 -0.622 69.461 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 0.000410182 -0.000198966 -0.000785153 2 6 0.000302826 0.000016319 -0.000496010 3 8 -0.000083375 0.000077045 0.000212445 4 1 0.000054713 -0.000139095 0.000012344 5 16 -0.000002823 0.000017340 0.000011207 6 1 0.000013683 -0.000006840 0.000005375 7 1 -0.000100556 0.000021898 -0.000052426 8 1 0.000035329 -0.000689241 0.000391784 9 1 0.000080647 0.000757156 -0.000110473 10 1 -0.000710626 0.000144384 0.000810909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810909 RMS 0.000349383 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3309580039 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000123 0.000117 -0.000086 Rot= 1.000000 -0.000015 0.000015 0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320387330 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27851469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.57D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 8.24D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.76D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.07D-13 9.46D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.67D-16 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84750 -19.14293 -10.26551 -10.17852 -7.93445 Alpha occ. eigenvalues -- -5.89808 -5.89468 -5.88855 -1.04888 -0.79338 Alpha occ. eigenvalues -- -0.71868 -0.62941 -0.51097 -0.48570 -0.44664 Alpha occ. eigenvalues -- -0.40928 -0.39621 -0.38262 -0.33567 -0.29677 Alpha occ. eigenvalues -- -0.25234 Alpha virt. eigenvalues -- -0.01203 0.01114 0.01711 0.02385 0.03510 Alpha virt. eigenvalues -- 0.05112 0.06455 0.06860 0.07203 0.07902 Alpha virt. eigenvalues -- 0.09978 0.10633 0.12186 0.13584 0.15273 Alpha virt. eigenvalues -- 0.17141 0.18164 0.19008 0.20069 0.21482 Alpha virt. eigenvalues -- 0.22779 0.23703 0.26920 0.28250 0.30093 Alpha virt. eigenvalues -- 0.31981 0.32680 0.33658 0.35589 0.38650 Alpha virt. eigenvalues -- 0.39157 0.41601 0.44247 0.45162 0.49869 Alpha virt. eigenvalues -- 0.52064 0.54709 0.55532 0.57853 0.58806 Alpha virt. eigenvalues -- 0.60292 0.63273 0.66323 0.68867 0.73426 Alpha virt. eigenvalues -- 0.77770 0.78740 0.84184 0.85876 0.91171 Alpha virt. eigenvalues -- 0.95102 0.99924 1.00826 1.06348 1.07397 Alpha virt. eigenvalues -- 1.13271 1.14929 1.19737 1.22198 1.27352 Alpha virt. eigenvalues -- 1.33450 1.39936 1.44307 1.47003 1.48847 Alpha virt. eigenvalues -- 1.56045 1.57572 1.66058 1.70322 1.73840 Alpha virt. eigenvalues -- 1.74316 1.78305 1.80359 1.88415 1.94729 Alpha virt. eigenvalues -- 1.99347 2.01181 2.09069 2.09966 2.14766 Alpha virt. eigenvalues -- 2.16272 2.20311 2.21149 2.25115 2.27798 Alpha virt. eigenvalues -- 2.31609 2.33277 2.38353 2.39776 2.42553 Alpha virt. eigenvalues -- 2.43933 2.48145 2.60794 2.64416 2.67970 Alpha virt. eigenvalues -- 2.71233 2.77516 2.80921 2.91838 3.09709 Alpha virt. eigenvalues -- 3.23061 3.25965 3.30970 3.34470 3.37771 Alpha virt. eigenvalues -- 3.41676 3.47336 3.51686 3.53910 3.58655 Alpha virt. eigenvalues -- 3.77363 3.94148 4.20351 4.21383 4.41218 Alpha virt. eigenvalues -- 5.05146 5.37892 5.74357 6.85888 6.96293 Alpha virt. eigenvalues -- 6.99921 7.13082 7.30021 7.95602 17.33578 Alpha virt. eigenvalues -- 17.39217 17.59509 23.81066 23.97596 49.93942 Alpha virt. eigenvalues -- 189.12025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207937 0.084435 -0.006399 -0.004319 0.094578 0.019220 2 C 0.084435 5.020559 0.136407 0.037384 0.078126 -0.035791 3 O -0.006399 0.136407 8.152433 0.232577 -0.044004 0.002537 4 H -0.004319 0.037384 0.232577 0.479631 -0.018079 -0.001771 5 S 0.094578 0.078126 -0.044004 -0.018079 15.894841 0.286083 6 H 0.019220 -0.035791 0.002537 -0.001771 0.286083 0.632066 7 H -0.069925 0.492523 -0.084435 0.010807 -0.062051 -0.005364 8 H 0.408554 -0.043020 0.001009 -0.001858 0.010392 -0.000256 9 H 0.409305 -0.016995 -0.010110 0.003848 -0.017705 0.000103 10 H 0.415147 -0.033565 0.007644 -0.000442 -0.008590 0.000100 7 8 9 10 1 C -0.069925 0.408554 0.409305 0.415147 2 C 0.492523 -0.043020 -0.016995 -0.033565 3 O -0.084435 0.001009 -0.010110 0.007644 4 H 0.010807 -0.001858 0.003848 -0.000442 5 S -0.062051 0.010392 -0.017705 -0.008590 6 H -0.005364 -0.000256 0.000103 0.000100 7 H 0.610727 -0.007469 0.006696 -0.003706 8 H -0.007469 0.550347 -0.029149 -0.025371 9 H 0.006696 -0.029149 0.554791 -0.029161 10 H -0.003706 -0.025371 -0.029161 0.540791 Mulliken charges: 1 1 C -0.558534 2 C 0.279937 3 O -0.387658 4 H 0.262221 5 S -0.213589 6 H 0.103074 7 H 0.112197 8 H 0.136821 9 H 0.128376 10 H 0.137154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156182 2 C 0.392135 3 O -0.125437 5 S -0.110516 APT charges: 1 1 C -0.027901 2 C 0.682769 3 O -0.666236 4 H 0.267645 5 S -0.242721 6 H 0.026468 7 H -0.049212 8 H -0.001365 9 H 0.000971 10 H 0.009583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018712 2 C 0.633557 3 O -0.398592 5 S -0.216253 Electronic spatial extent (au): = 413.8814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6336 Y= -0.4630 Z= -0.2065 Tot= 0.8114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1187 YY= -34.7380 ZZ= -31.3997 XY= 3.8044 XZ= 1.6397 YZ= -0.9397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6999 YY= -1.3192 ZZ= 2.0191 XY= 3.8044 XZ= 1.6397 YZ= -0.9397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1527 YYY= 1.2826 ZZZ= -0.5867 XYY= 1.3638 XXY= 3.2937 XXZ= 0.3911 XZZ= -5.1492 YZZ= 5.0189 YYZ= -2.9944 XYZ= 3.6813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3744 YYYY= -184.0413 ZZZZ= -63.1470 XXXY= 8.5933 XXXZ= 0.9407 YYYX= 1.7372 YYYZ= -6.8375 ZZZX= 4.1434 ZZZY= -2.1706 XXYY= -86.7649 XXZZ= -65.8085 YYZZ= -36.8341 XXYZ= 1.2477 YYXZ= 3.5438 ZZXY= -2.9223 N-N= 1.703309580039D+02 E-N=-1.650556788529D+03 KE= 5.521098980509D+02 Exact polarizability: 60.935 -0.370 49.469 0.204 -1.292 46.459 Approx polarizability: 83.859 -2.622 70.674 -0.475 -0.676 69.478 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 -0.000647855 0.000554123 -0.000425303 2 6 -0.000308228 0.000362444 -0.000193160 3 8 0.000044810 -0.000045664 0.000014804 4 1 0.000019088 -0.000006996 0.000001727 5 16 0.000023909 -0.000029117 -0.000019291 6 1 -0.000014983 -0.000004903 0.000016892 7 1 0.000022319 -0.000092286 -0.000010696 8 1 0.000208876 -0.000039850 0.000949478 9 1 0.000977365 -0.000417674 0.000093133 10 1 -0.000325301 -0.000280077 -0.000427583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977365 RMS 0.000348315 NDeriv= 24 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) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3366285043 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000123 -0.000117 0.000086 Rot= 1.000000 0.000015 -0.000015 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320387359 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27684131D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.20D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.16D-07 8.21D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.11D-13 9.52D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-16 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84744 -19.14304 -10.26549 -10.17851 -7.93439 Alpha occ. eigenvalues -- -5.89802 -5.89463 -5.88849 -1.04913 -0.79333 Alpha occ. eigenvalues -- -0.71863 -0.62947 -0.51080 -0.48579 -0.44751 Alpha occ. eigenvalues -- -0.40899 -0.39569 -0.38271 -0.33581 -0.29679 Alpha occ. eigenvalues -- -0.25231 Alpha virt. eigenvalues -- -0.01208 0.01115 0.01724 0.02378 0.03499 Alpha virt. eigenvalues -- 0.05126 0.06448 0.06870 0.07204 0.07892 Alpha virt. eigenvalues -- 0.09979 0.10620 0.12191 0.13588 0.15249 Alpha virt. eigenvalues -- 0.17136 0.18188 0.18998 0.20114 0.21423 Alpha virt. eigenvalues -- 0.22803 0.23666 0.26932 0.28256 0.30131 Alpha virt. eigenvalues -- 0.31991 0.32664 0.33657 0.35587 0.38609 Alpha virt. eigenvalues -- 0.39177 0.41593 0.44277 0.45157 0.49871 Alpha virt. eigenvalues -- 0.51977 0.54668 0.55553 0.57890 0.58901 Alpha virt. eigenvalues -- 0.60302 0.63217 0.66318 0.68950 0.73448 Alpha virt. eigenvalues -- 0.77726 0.78737 0.84153 0.85918 0.91137 Alpha virt. eigenvalues -- 0.95013 0.99954 1.00829 1.06293 1.07452 Alpha virt. eigenvalues -- 1.13210 1.15095 1.19719 1.22247 1.27343 Alpha virt. eigenvalues -- 1.33465 1.39919 1.44245 1.47003 1.48846 Alpha virt. eigenvalues -- 1.56033 1.57548 1.66026 1.70351 1.73893 Alpha virt. eigenvalues -- 1.74443 1.78148 1.80324 1.88464 1.94691 Alpha virt. eigenvalues -- 1.99333 2.01234 2.09083 2.10021 2.14971 Alpha virt. eigenvalues -- 2.16308 2.20351 2.21011 2.25137 2.27837 Alpha virt. eigenvalues -- 2.31457 2.33398 2.38368 2.39520 2.42049 Alpha virt. eigenvalues -- 2.44106 2.48469 2.60727 2.64630 2.67880 Alpha virt. eigenvalues -- 2.71200 2.77493 2.80940 2.91924 3.09969 Alpha virt. eigenvalues -- 3.22629 3.26090 3.31081 3.34476 3.37858 Alpha virt. eigenvalues -- 3.41597 3.47341 3.51683 3.53955 3.58593 Alpha virt. eigenvalues -- 3.77357 3.94150 4.20399 4.21274 4.41249 Alpha virt. eigenvalues -- 5.05141 5.37934 5.74437 6.85884 6.96295 Alpha virt. eigenvalues -- 6.99906 7.13074 7.30012 7.95593 17.33587 Alpha virt. eigenvalues -- 17.39223 17.59515 23.81107 23.97583 49.93939 Alpha virt. eigenvalues -- 189.12019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208004 0.083475 -0.006937 -0.004293 0.095463 0.019134 2 C 0.083475 5.022298 0.136299 0.037596 0.078340 -0.035973 3 O -0.006937 0.136299 8.152646 0.232358 -0.044267 0.002621 4 H -0.004293 0.037596 0.232358 0.479482 -0.018051 -0.001770 5 S 0.095463 0.078340 -0.044267 -0.018051 15.894192 0.286304 6 H 0.019134 -0.035973 0.002621 -0.001770 0.286304 0.632057 7 H -0.070249 0.492757 -0.084540 0.010811 -0.061836 -0.005378 8 H 0.408951 -0.043465 0.000993 -0.001806 0.010244 -0.000258 9 H 0.408697 -0.016976 -0.010119 0.003817 -0.017423 0.000098 10 H 0.415274 -0.033360 0.007691 -0.000457 -0.008560 0.000106 7 8 9 10 1 C -0.070249 0.408951 0.408697 0.415274 2 C 0.492757 -0.043465 -0.016976 -0.033360 3 O -0.084540 0.000993 -0.010119 0.007691 4 H 0.010811 -0.001806 0.003817 -0.000457 5 S -0.061836 0.010244 -0.017423 -0.008560 6 H -0.005378 -0.000258 0.000098 0.000106 7 H 0.610749 -0.007378 0.006717 -0.003770 8 H -0.007378 0.549619 -0.027371 -0.025960 9 H 0.006717 -0.027371 0.554581 -0.030186 10 H -0.003770 -0.025960 -0.030186 0.541652 Mulliken charges: 1 1 C -0.557519 2 C 0.279009 3 O -0.386744 4 H 0.262314 5 S -0.214405 6 H 0.103060 7 H 0.112118 8 H 0.136432 9 H 0.128166 10 H 0.137570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155352 2 C 0.391127 3 O -0.124430 5 S -0.111346 APT charges: 1 1 C -0.028297 2 C 0.683308 3 O -0.666441 4 H 0.267988 5 S -0.243284 6 H 0.026517 7 H -0.049275 8 H -0.000505 9 H 0.001611 10 H 0.008379 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018812 2 C 0.634033 3 O -0.398453 5 S -0.216767 Electronic spatial extent (au): = 413.8593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6315 Y= -0.4665 Z= -0.2019 Tot= 0.8107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1429 YY= -34.7155 ZZ= -31.4015 XY= 3.8050 XZ= 1.5951 YZ= -0.9298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7229 YY= -1.2955 ZZ= 2.0185 XY= 3.8050 XZ= 1.5951 YZ= -0.9298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1859 YYY= 1.2524 ZZZ= -0.5927 XYY= 1.3281 XXY= 3.3048 XXZ= 0.5234 XZZ= -5.1388 YZZ= 5.0153 YYZ= -3.0390 XYZ= 3.7189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4621 YYYY= -183.9689 ZZZZ= -63.1454 XXXY= 8.5435 XXXZ= 0.7180 YYYX= 1.8038 YYYZ= -6.7567 ZZZX= 4.1737 ZZZY= -2.1664 XXYY= -86.7387 XXZZ= -65.8250 YYZZ= -36.8351 XXYZ= 1.1260 YYXZ= 3.5491 ZZXY= -2.9339 N-N= 1.703366285043D+02 E-N=-1.650568181195D+03 KE= 5.521104377723D+02 Exact polarizability: 60.897 -0.369 49.518 0.148 -1.289 46.450 Approx polarizability: 83.807 -2.628 70.766 -0.587 -0.655 69.463 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 0.000637736 -0.000554100 0.000413106 2 6 0.000307884 -0.000361851 0.000193646 3 8 -0.000044355 0.000045567 -0.000014884 4 1 -0.000018561 0.000006781 -0.000002115 5 16 -0.000023374 0.000028738 0.000019253 6 1 0.000015353 0.000004341 -0.000016958 7 1 -0.000022036 0.000092800 0.000010651 8 1 -0.000200148 0.000038072 -0.000947652 9 1 -0.000975313 0.000418486 -0.000082540 10 1 0.000322813 0.000281166 0.000427492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975313 RMS 0.000346531 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2806763358 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000077 0.000181 0.000095 Rot= 1.000000 0.000000 0.000024 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320355045 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27684688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D+00 5.11D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-01 6.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.74D-04 2.62D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-07 8.26D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.03D-13 9.37D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-16 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.37 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 -- -88.84811 -19.14295 -10.26547 -10.17854 -7.93484 Alpha occ. eigenvalues -- -5.89850 -5.89510 -5.88893 -1.04897 -0.79313 Alpha occ. eigenvalues -- -0.71795 -0.62926 -0.51045 -0.48571 -0.44693 Alpha occ. eigenvalues -- -0.40908 -0.39595 -0.38222 -0.33570 -0.29674 Alpha occ. eigenvalues -- -0.25226 Alpha virt. eigenvalues -- -0.01264 0.01121 0.01676 0.02380 0.03477 Alpha virt. eigenvalues -- 0.05092 0.06448 0.06862 0.07202 0.07885 Alpha virt. eigenvalues -- 0.09967 0.10624 0.12181 0.13554 0.15258 Alpha virt. eigenvalues -- 0.17121 0.18162 0.19005 0.20091 0.21447 Alpha virt. eigenvalues -- 0.22790 0.23685 0.26927 0.28272 0.30109 Alpha virt. eigenvalues -- 0.31988 0.32688 0.33661 0.35581 0.38627 Alpha virt. eigenvalues -- 0.39133 0.41605 0.44254 0.45163 0.49860 Alpha virt. eigenvalues -- 0.52026 0.54690 0.55531 0.57810 0.58826 Alpha virt. eigenvalues -- 0.60242 0.63232 0.66324 0.68912 0.73221 Alpha virt. eigenvalues -- 0.77709 0.78735 0.84192 0.85903 0.91152 Alpha virt. eigenvalues -- 0.95050 0.99938 1.00832 1.06328 1.07422 Alpha virt. eigenvalues -- 1.13242 1.14998 1.19716 1.22222 1.27341 Alpha virt. eigenvalues -- 1.33450 1.39914 1.44256 1.46640 1.48609 Alpha virt. eigenvalues -- 1.55985 1.57468 1.65937 1.70488 1.73964 Alpha virt. eigenvalues -- 1.74380 1.78242 1.80348 1.88413 1.94716 Alpha virt. eigenvalues -- 1.99320 2.01256 2.09160 2.09936 2.14843 Alpha virt. eigenvalues -- 2.16316 2.20375 2.21079 2.24760 2.27667 Alpha virt. eigenvalues -- 2.31568 2.33337 2.38384 2.39630 2.42288 Alpha virt. eigenvalues -- 2.43979 2.48387 2.60768 2.64528 2.67910 Alpha virt. eigenvalues -- 2.70680 2.77461 2.80801 2.91864 3.09776 Alpha virt. eigenvalues -- 3.22811 3.26018 3.31012 3.34424 3.37792 Alpha virt. eigenvalues -- 3.41630 3.47334 3.51680 3.53914 3.58634 Alpha virt. eigenvalues -- 3.77351 3.94158 4.20438 4.21267 4.41231 Alpha virt. eigenvalues -- 5.05149 5.37912 5.74399 6.85885 6.96295 Alpha virt. eigenvalues -- 6.99914 7.13078 7.30020 7.95117 17.33546 Alpha virt. eigenvalues -- 17.38990 17.59462 23.81095 23.97587 49.93945 Alpha virt. eigenvalues -- 189.11398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211298 0.080137 -0.006559 -0.004218 0.095428 0.019716 2 C 0.080137 5.026122 0.136160 0.037396 0.077365 -0.036986 3 O -0.006559 0.136160 8.152677 0.232474 -0.044261 0.002563 4 H -0.004218 0.037396 0.232474 0.479595 -0.018038 -0.001729 5 S 0.095428 0.077365 -0.044261 -0.018038 15.897088 0.286769 6 H 0.019716 -0.036986 0.002563 -0.001729 0.286769 0.630134 7 H -0.070312 0.493104 -0.084550 0.010801 -0.062072 -0.005316 8 H 0.408586 -0.043023 0.000990 -0.001837 0.010272 -0.000256 9 H 0.408924 -0.016901 -0.010114 0.003827 -0.017563 0.000099 10 H 0.415303 -0.033591 0.007674 -0.000449 -0.008549 0.000104 7 8 9 10 1 C -0.070312 0.408586 0.408924 0.415303 2 C 0.493104 -0.043023 -0.016901 -0.033591 3 O -0.084550 0.000990 -0.010114 0.007674 4 H 0.010801 -0.001837 0.003827 -0.000449 5 S -0.062072 0.010272 -0.017563 -0.008549 6 H -0.005316 -0.000256 0.000099 0.000104 7 H 0.610640 -0.007429 0.006706 -0.003741 8 H -0.007429 0.549940 -0.028243 -0.025661 9 H 0.006706 -0.028243 0.554658 -0.029682 10 H -0.003741 -0.025661 -0.029682 0.541209 Mulliken charges: 1 1 C -0.558302 2 C 0.280217 3 O -0.387055 4 H 0.262177 5 S -0.216439 6 H 0.104902 7 H 0.112169 8 H 0.136661 9 H 0.128287 10 H 0.137383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155971 2 C 0.392386 3 O -0.124878 5 S -0.111537 APT charges: 1 1 C -0.028251 2 C 0.682187 3 O -0.665978 4 H 0.267733 5 S -0.241588 6 H 0.025611 7 H -0.049146 8 H -0.000972 9 H 0.001360 10 H 0.009045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018818 2 C 0.633041 3 O -0.398245 5 S -0.215977 Electronic spatial extent (au): = 413.9835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6334 Y= -0.4661 Z= -0.2047 Tot= 0.8126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1400 YY= -34.7241 ZZ= -31.4074 XY= 3.8074 XZ= 1.6176 YZ= -0.9267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7161 YY= -1.3003 ZZ= 2.0164 XY= 3.8074 XZ= 1.6176 YZ= -0.9267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1132 YYY= 1.2506 ZZZ= -0.6059 XYY= 1.3546 XXY= 3.2964 XXZ= 0.4561 XZZ= -5.1561 YZZ= 5.0104 YYZ= -3.0121 XYZ= 3.7167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6349 YYYY= -184.1052 ZZZZ= -63.1939 XXXY= 8.5293 XXXZ= 0.8004 YYYX= 1.7367 YYYZ= -6.8078 ZZZX= 4.1203 ZZZY= -2.1923 XXYY= -86.7561 XXZZ= -65.8501 YYZZ= -36.8549 XXYZ= 1.2104 YYXZ= 3.5548 ZZXY= -2.9419 N-N= 1.702806763358D+02 E-N=-1.650445788225D+03 KE= 5.520979434064D+02 Exact polarizability: 60.998 -0.286 49.625 0.215 -1.225 46.494 Approx polarizability: 83.932 -2.497 71.006 -0.472 -0.517 69.554 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 0.000010314 -0.000025556 -0.000024034 2 6 0.000018573 0.000058925 -0.000019252 3 8 -0.000019777 -0.000017844 0.000002609 4 1 0.000008490 0.000003234 -0.000000707 5 16 0.001727820 0.004036204 0.002168146 6 1 -0.001734191 -0.004047094 -0.002167322 7 1 -0.000001737 -0.000005686 0.000034620 8 1 0.000007420 0.000001221 -0.000002040 9 1 -0.000008747 -0.000000559 0.000005548 10 1 -0.000008165 -0.000002846 0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047094 RMS 0.001265815 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3879126196 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000077 -0.000181 -0.000095 Rot= 1.000000 -0.000000 -0.000024 0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320353309 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27851824D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-01 6.32D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.81D-04 2.49D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.26D-07 8.20D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-10 3.95D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.15D-13 9.61D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.81D-16 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.20 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 -- -88.84682 -19.14302 -10.26553 -10.17848 -7.93400 Alpha occ. eigenvalues -- -5.89761 -5.89420 -5.88809 -1.04905 -0.79358 Alpha occ. eigenvalues -- -0.71938 -0.62963 -0.51132 -0.48578 -0.44722 Alpha occ. eigenvalues -- -0.40916 -0.39594 -0.38317 -0.33578 -0.29682 Alpha occ. eigenvalues -- -0.25239 Alpha virt. eigenvalues -- -0.01151 0.01107 0.01757 0.02383 0.03532 Alpha virt. eigenvalues -- 0.05146 0.06455 0.06868 0.07205 0.07910 Alpha virt. eigenvalues -- 0.09990 0.10629 0.12196 0.13620 0.15264 Alpha virt. eigenvalues -- 0.17157 0.18191 0.19001 0.20092 0.21458 Alpha virt. eigenvalues -- 0.22793 0.23684 0.26926 0.28234 0.30116 Alpha virt. eigenvalues -- 0.31983 0.32657 0.33654 0.35594 0.38630 Alpha virt. eigenvalues -- 0.39201 0.41588 0.44270 0.45156 0.49881 Alpha virt. eigenvalues -- 0.52015 0.54688 0.55552 0.57929 0.58882 Alpha virt. eigenvalues -- 0.60355 0.63258 0.66317 0.68907 0.73653 Alpha virt. eigenvalues -- 0.77792 0.78746 0.84147 0.85890 0.91160 Alpha virt. eigenvalues -- 0.95063 0.99941 1.00827 1.06315 1.07427 Alpha virt. eigenvalues -- 1.13239 1.15028 1.19740 1.22233 1.27355 Alpha virt. eigenvalues -- 1.33465 1.39940 1.44267 1.47359 1.49094 Alpha virt. eigenvalues -- 1.56100 1.57657 1.66134 1.70168 1.73762 Alpha virt. eigenvalues -- 1.74383 1.78208 1.80332 1.88461 1.94706 Alpha virt. eigenvalues -- 1.99362 2.01171 2.08997 2.10051 2.14906 Alpha virt. eigenvalues -- 2.16251 2.20283 2.21081 2.25484 2.28032 Alpha virt. eigenvalues -- 2.31558 2.33333 2.38334 2.39714 2.42314 Alpha virt. eigenvalues -- 2.43993 2.48209 2.60754 2.64531 2.67923 Alpha virt. eigenvalues -- 2.71734 2.77560 2.81077 2.91901 3.09907 Alpha virt. eigenvalues -- 3.22880 3.26042 3.31039 3.34519 3.37837 Alpha virt. eigenvalues -- 3.41636 3.47339 3.51688 3.53952 3.58614 Alpha virt. eigenvalues -- 3.77369 3.94141 4.20449 4.21278 4.41229 Alpha virt. eigenvalues -- 5.05137 5.37913 5.74393 6.85886 6.96293 Alpha virt. eigenvalues -- 6.99913 7.13078 7.30013 7.96082 17.33619 Alpha virt. eigenvalues -- 17.39482 17.59561 23.81076 23.97596 49.93936 Alpha virt. eigenvalues -- 189.12656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204634 0.087746 -0.006784 -0.004393 0.094611 0.018626 2 C 0.087746 5.016758 0.136546 0.037585 0.079126 -0.034769 3 O -0.006784 0.136546 8.152400 0.232460 -0.044010 0.002595 4 H -0.004393 0.037585 0.232460 0.479518 -0.018092 -0.001812 5 S 0.094611 0.079126 -0.044010 -0.018092 15.891890 0.285562 6 H 0.018626 -0.034769 0.002595 -0.001812 0.285562 0.634121 7 H -0.069852 0.492172 -0.084425 0.010817 -0.061815 -0.005428 8 H 0.408939 -0.043464 0.001012 -0.001827 0.010362 -0.000258 9 H 0.409099 -0.017069 -0.010114 0.003837 -0.017570 0.000103 10 H 0.415120 -0.033331 0.007661 -0.000450 -0.008601 0.000102 7 8 9 10 1 C -0.069852 0.408939 0.409099 0.415120 2 C 0.492172 -0.043464 -0.017069 -0.033331 3 O -0.084425 0.001012 -0.010114 0.007661 4 H 0.010817 -0.001827 0.003837 -0.000450 5 S -0.061815 0.010362 -0.017570 -0.008601 6 H -0.005428 -0.000258 0.000103 0.000102 7 H 0.610833 -0.007418 0.006705 -0.003735 8 H -0.007418 0.549996 -0.028264 -0.025668 9 H 0.006705 -0.028264 0.554679 -0.029661 10 H -0.003735 -0.025668 -0.029661 0.541220 Mulliken charges: 1 1 C -0.557746 2 C 0.278700 3 O -0.387341 4 H 0.262358 5 S -0.211464 6 H 0.101158 7 H 0.112145 8 H 0.136591 9 H 0.128255 10 H 0.137344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155556 2 C 0.390845 3 O -0.124983 5 S -0.110306 APT charges: 1 1 C -0.027902 2 C 0.683887 3 O -0.666700 4 H 0.267900 5 S -0.244401 6 H 0.027356 7 H -0.049338 8 H -0.000913 9 H 0.001199 10 H 0.008911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018705 2 C 0.634549 3 O -0.398799 5 S -0.217045 Electronic spatial extent (au): = 413.7569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6318 Y= -0.4634 Z= -0.2039 Tot= 0.8096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1216 YY= -34.7292 ZZ= -31.3935 XY= 3.8018 XZ= 1.6170 YZ= -0.9428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7068 YY= -1.3144 ZZ= 2.0213 XY= 3.8018 XZ= 1.6170 YZ= -0.9428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2242 YYY= 1.2839 ZZZ= -0.5741 XYY= 1.3372 XXY= 3.3015 XXZ= 0.4587 XZZ= -5.1319 YZZ= 5.0236 YYZ= -3.0213 XYZ= 3.6835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.1991 YYYY= -183.9044 ZZZZ= -63.0969 XXXY= 8.6070 XXXZ= 0.8568 YYYX= 1.8045 YYYZ= -6.7866 ZZZX= 4.1971 ZZZY= -2.1444 XXYY= -86.7469 XXZZ= -65.7833 YYZZ= -36.8139 XXYZ= 1.1630 YYXZ= 3.5384 ZZXY= -2.9141 N-N= 1.703879126196D+02 E-N=-1.650681449225D+03 KE= 5.521228881168D+02 Exact polarizability: 60.834 -0.452 49.363 0.137 -1.356 46.414 Approx polarizability: 83.733 -2.750 70.439 -0.588 -0.811 69.386 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 -0.000010141 0.000025607 0.000023732 2 6 -0.000018275 -0.000058218 0.000018969 3 8 0.000020544 0.000017435 -0.000002733 4 1 -0.000008086 -0.000003210 0.000000498 5 16 -0.001826135 -0.004262372 -0.002288514 6 1 0.001831644 0.004272136 0.002287911 7 1 0.000002119 0.000005860 -0.000034602 8 1 -0.000007658 -0.000000672 0.000002223 9 1 0.000008389 0.000000499 -0.000005345 10 1 0.000007600 0.000002934 -0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272136 RMS 0.001336515 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3994952730 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000058 0.000085 0.000070 Rot= 1.000000 0.000023 -0.000015 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320339665 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27791295D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.19D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.77D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.16D-07 8.23D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.68D-10 4.00D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.05D-13 9.46D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-16 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.17 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 -- -88.84742 -19.14293 -10.26536 -10.17677 -7.93438 Alpha occ. eigenvalues -- -5.89801 -5.89461 -5.88847 -1.04896 -0.79359 Alpha occ. eigenvalues -- -0.71923 -0.62985 -0.51105 -0.48601 -0.44750 Alpha occ. eigenvalues -- -0.40923 -0.39688 -0.38306 -0.33572 -0.29671 Alpha occ. eigenvalues -- -0.25230 Alpha virt. eigenvalues -- -0.01198 0.01120 0.01726 0.02388 0.03512 Alpha virt. eigenvalues -- 0.05133 0.06473 0.06866 0.07213 0.07909 Alpha virt. eigenvalues -- 0.09986 0.10647 0.12203 0.13611 0.15382 Alpha virt. eigenvalues -- 0.17151 0.18242 0.19018 0.20115 0.21460 Alpha virt. eigenvalues -- 0.22850 0.23699 0.26951 0.28256 0.30121 Alpha virt. eigenvalues -- 0.31999 0.32671 0.33665 0.35572 0.38626 Alpha virt. eigenvalues -- 0.39171 0.41556 0.44258 0.45173 0.49871 Alpha virt. eigenvalues -- 0.52084 0.54748 0.55605 0.57921 0.59010 Alpha virt. eigenvalues -- 0.60308 0.63333 0.66378 0.69148 0.73504 Alpha virt. eigenvalues -- 0.77755 0.78805 0.84167 0.85888 0.91168 Alpha virt. eigenvalues -- 0.95101 0.99949 1.00881 1.06336 1.07434 Alpha virt. eigenvalues -- 1.13254 1.15041 1.19733 1.22232 1.27309 Alpha virt. eigenvalues -- 1.33460 1.39944 1.44655 1.47003 1.48850 Alpha virt. eigenvalues -- 1.56063 1.57594 1.66261 1.70398 1.73912 Alpha virt. eigenvalues -- 1.74615 1.78320 1.80463 1.88497 1.94853 Alpha virt. eigenvalues -- 1.99428 2.01256 2.09165 2.10099 2.15242 Alpha virt. eigenvalues -- 2.16543 2.20457 2.21431 2.25230 2.27907 Alpha virt. eigenvalues -- 2.32201 2.33710 2.38697 2.40241 2.42499 Alpha virt. eigenvalues -- 2.44396 2.48628 2.60742 2.64530 2.67806 Alpha virt. eigenvalues -- 2.71220 2.77498 2.80989 2.91874 3.09841 Alpha virt. eigenvalues -- 3.22836 3.25989 3.31051 3.34474 3.38006 Alpha virt. eigenvalues -- 3.41459 3.47143 3.51683 3.53970 3.58640 Alpha virt. eigenvalues -- 3.77338 3.94215 4.22166 4.22611 4.41493 Alpha virt. eigenvalues -- 5.05150 5.37930 5.74413 6.85897 6.96300 Alpha virt. eigenvalues -- 6.99928 7.13090 7.30019 7.95595 17.33586 Alpha virt. eigenvalues -- 17.39224 17.59517 23.81140 23.99005 49.93947 Alpha virt. eigenvalues -- 189.12019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198773 0.086163 -0.006341 -0.004441 0.095244 0.019127 2 C 0.086163 5.019657 0.136301 0.037523 0.078564 -0.035943 3 O -0.006341 0.136301 8.152492 0.232532 -0.044196 0.002595 4 H -0.004441 0.037523 0.232532 0.479592 -0.018042 -0.001770 5 S 0.095244 0.078564 -0.044196 -0.018042 15.894143 0.286299 6 H 0.019127 -0.035943 0.002595 -0.001770 0.286299 0.632064 7 H -0.070172 0.492759 -0.084470 0.010811 -0.061892 -0.005378 8 H 0.409656 -0.043101 0.001016 -0.001842 0.010257 -0.000257 9 H 0.409661 -0.016711 -0.010063 0.003790 -0.017441 0.000102 10 H 0.415984 -0.033248 0.007671 -0.000451 -0.008582 0.000105 7 8 9 10 1 C -0.070172 0.409656 0.409661 0.415984 2 C 0.492759 -0.043101 -0.016711 -0.033248 3 O -0.084470 0.001016 -0.010063 0.007671 4 H 0.010811 -0.001842 0.003790 -0.000451 5 S -0.061892 0.010257 -0.017441 -0.008582 6 H -0.005378 -0.000257 0.000102 0.000105 7 H 0.610819 -0.007437 0.006724 -0.003742 8 H -0.007437 0.549889 -0.028361 -0.025765 9 H 0.006724 -0.028361 0.554478 -0.029770 10 H -0.003742 -0.025765 -0.029770 0.541152 Mulliken charges: 1 1 C -0.553655 2 C 0.278037 3 O -0.387537 4 H 0.262297 5 S -0.214355 6 H 0.103055 7 H 0.111978 8 H 0.135945 9 H 0.127590 10 H 0.136647 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.153474 2 C 0.390014 3 O -0.125240 5 S -0.111300 APT charges: 1 1 C -0.032407 2 C 0.684345 3 O -0.666536 4 H 0.267796 5 S -0.243283 6 H 0.026489 7 H -0.049276 8 H 0.000164 9 H 0.002699 10 H 0.010008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019535 2 C 0.635069 3 O -0.398740 5 S -0.216794 Electronic spatial extent (au): = 413.6772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6358 Y= -0.4678 Z= -0.2067 Tot= 0.8160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1163 YY= -34.7107 ZZ= -31.3888 XY= 3.8120 XZ= 1.6219 YZ= -0.9309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7110 YY= -1.3054 ZZ= 2.0165 XY= 3.8120 XZ= 1.6219 YZ= -0.9309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1071 YYY= 1.2027 ZZZ= -0.5966 XYY= 1.3103 XXY= 3.2662 XXZ= 0.4410 XZZ= -5.1677 YZZ= 4.9992 YYZ= -3.0331 XYZ= 3.6970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.2133 YYYY= -183.7905 ZZZZ= -63.0071 XXXY= 8.6584 XXXZ= 0.8820 YYYX= 1.8753 YYYZ= -6.7451 ZZZX= 4.1626 ZZZY= -2.1726 XXYY= -86.6321 XXZZ= -65.7323 YYZZ= -36.7710 XXYZ= 1.1997 YYXZ= 3.5581 ZZXY= -2.9032 N-N= 1.703994952730D+02 E-N=-1.650710656202D+03 KE= 5.521328865349D+02 Exact polarizability: 60.793 -0.377 49.394 0.178 -1.291 46.323 Approx polarizability: 83.656 -2.601 70.575 -0.518 -0.656 69.240 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 0.001802417 0.002629958 0.002395583 2 6 -0.000031028 -0.000107788 -0.000258505 3 8 -0.000012386 0.000017143 0.000001520 4 1 0.000004425 0.000013089 -0.000019217 5 16 -0.000009033 0.000014135 0.000012444 6 1 0.000006248 -0.000009982 -0.000007834 7 1 -0.000001148 0.000029847 0.000267914 8 1 -0.003149895 0.000522624 0.000873795 9 1 0.000334563 -0.000411443 -0.004677587 10 1 0.001055839 -0.002697582 0.001411887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677587 RMS 0.001409050 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2689378038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000058 -0.000085 -0.000070 Rot= 1.000000 -0.000023 0.000015 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320341088 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27745683D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.21D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.79D-04 2.58D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 8.21D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.81D-10 3.92D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-13 9.52D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.70D-16 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.41 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 -- -88.84751 -19.14304 -10.26564 -10.18024 -7.93447 Alpha occ. eigenvalues -- -5.89810 -5.89470 -5.88856 -1.04905 -0.79313 Alpha occ. eigenvalues -- -0.71809 -0.62903 -0.51071 -0.48549 -0.44665 Alpha occ. eigenvalues -- -0.40901 -0.39502 -0.38233 -0.33577 -0.29685 Alpha occ. eigenvalues -- -0.25235 Alpha virt. eigenvalues -- -0.01212 0.01108 0.01708 0.02375 0.03496 Alpha virt. eigenvalues -- 0.05104 0.06430 0.06863 0.07194 0.07885 Alpha virt. eigenvalues -- 0.09970 0.10605 0.12174 0.13562 0.15140 Alpha virt. eigenvalues -- 0.17126 0.18110 0.18987 0.20069 0.21445 Alpha virt. eigenvalues -- 0.22731 0.23670 0.26902 0.28251 0.30103 Alpha virt. eigenvalues -- 0.31974 0.32673 0.33650 0.35603 0.38632 Alpha virt. eigenvalues -- 0.39162 0.41637 0.44265 0.45147 0.49869 Alpha virt. eigenvalues -- 0.51957 0.54619 0.55487 0.57814 0.58709 Alpha virt. eigenvalues -- 0.60286 0.63159 0.66258 0.68671 0.73376 Alpha virt. eigenvalues -- 0.77739 0.78682 0.84171 0.85905 0.91143 Alpha virt. eigenvalues -- 0.95014 0.99929 1.00779 1.06307 1.07415 Alpha virt. eigenvalues -- 1.13227 1.14985 1.19724 1.22222 1.27388 Alpha virt. eigenvalues -- 1.33454 1.39911 1.43876 1.47000 1.48842 Alpha virt. eigenvalues -- 1.56014 1.57525 1.65817 1.70272 1.73812 Alpha virt. eigenvalues -- 1.74155 1.78140 1.80218 1.88381 1.94571 Alpha virt. eigenvalues -- 1.99252 2.01156 2.08976 2.09891 2.14461 Alpha virt. eigenvalues -- 2.16049 2.20197 2.20753 2.25030 2.27727 Alpha virt. eigenvalues -- 2.30864 2.32950 2.38041 2.39098 2.42126 Alpha virt. eigenvalues -- 2.43611 2.47985 2.60774 2.64528 2.68016 Alpha virt. eigenvalues -- 2.71210 2.77510 2.80868 2.91888 3.09841 Alpha virt. eigenvalues -- 3.22859 3.26075 3.31000 3.34471 3.37626 Alpha virt. eigenvalues -- 3.41812 3.47536 3.51685 3.53896 3.58609 Alpha virt. eigenvalues -- 3.77384 3.94084 4.18739 4.19955 4.40971 Alpha virt. eigenvalues -- 5.05136 5.37895 5.74380 6.85875 6.96288 Alpha virt. eigenvalues -- 6.99899 7.13065 7.30014 7.95600 17.33580 Alpha virt. eigenvalues -- 17.39216 17.59506 23.81030 23.96194 49.93934 Alpha virt. eigenvalues -- 189.12024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217087 0.081728 -0.007005 -0.004166 0.094816 0.019224 2 C 0.081728 5.023198 0.136411 0.037454 0.077902 -0.035823 3 O -0.007005 0.136411 8.152585 0.232401 -0.044071 0.002563 4 H -0.004166 0.037454 0.232401 0.479521 -0.018089 -0.001771 5 S 0.094816 0.077902 -0.044071 -0.018089 15.894868 0.286090 6 H 0.019224 -0.035823 0.002563 -0.001771 0.286090 0.632059 7 H -0.069994 0.492520 -0.084505 0.010807 -0.061996 -0.005365 8 H 0.407862 -0.043380 0.000985 -0.001823 0.010376 -0.000257 9 H 0.408348 -0.017249 -0.010168 0.003874 -0.017689 0.000100 10 H 0.414434 -0.033669 0.007664 -0.000448 -0.008567 0.000101 7 8 9 10 1 C -0.069994 0.407862 0.408348 0.414434 2 C 0.492520 -0.043380 -0.017249 -0.033669 3 O -0.084505 0.000985 -0.010168 0.007664 4 H 0.010807 -0.001823 0.003874 -0.000448 5 S -0.061996 0.010376 -0.017689 -0.008567 6 H -0.005365 -0.000257 0.000100 0.000101 7 H 0.610652 -0.007410 0.006687 -0.003734 8 H -0.007410 0.550061 -0.028143 -0.025563 9 H 0.006687 -0.028143 0.554891 -0.029569 10 H -0.003734 -0.025563 -0.029569 0.541290 Mulliken charges: 1 1 C -0.562334 2 C 0.280908 3 O -0.386860 4 H 0.262239 5 S -0.213640 6 H 0.103079 7 H 0.112338 8 H 0.137291 9 H 0.128918 10 H 0.138061 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158064 2 C 0.393246 3 O -0.124620 5 S -0.110561 APT charges: 1 1 C -0.023745 2 C 0.681710 3 O -0.666143 4 H 0.267838 5 S -0.242714 6 H 0.026496 7 H -0.049206 8 H -0.002046 9 H -0.000140 10 H 0.007951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017981 2 C 0.632504 3 O -0.398305 5 S -0.216218 Electronic spatial extent (au): = 414.0631 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6293 Y= -0.4615 Z= -0.2017 Tot= 0.8061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1451 YY= -34.7426 ZZ= -31.4122 XY= 3.7973 XZ= 1.6128 YZ= -0.9386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7118 YY= -1.3093 ZZ= 2.0211 XY= 3.7973 XZ= 1.6128 YZ= -0.9386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2307 YYY= 1.3317 ZZZ= -0.5833 XYY= 1.3814 XXY= 3.3322 XXZ= 0.4740 XZZ= -5.1203 YZZ= 5.0348 YYZ= -3.0001 XYZ= 3.7033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6185 YYYY= -184.2179 ZZZZ= -63.2843 XXXY= 8.4792 XXXZ= 0.7752 YYYX= 1.6663 YYYZ= -6.8496 ZZZX= 4.1552 ZZZY= -2.1637 XXYY= -86.8711 XXZZ= -65.9015 YYZZ= -36.8979 XXYZ= 1.1737 YYXZ= 3.5348 ZZXY= -2.9526 N-N= 1.702689378038D+02 E-N=-1.650416185760D+03 KE= 5.520879503206D+02 Exact polarizability: 61.038 -0.362 49.593 0.173 -1.291 46.586 Approx polarizability: 84.009 -2.649 70.865 -0.544 -0.676 69.701 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 -0.001759833 -0.002558301 -0.002268112 2 6 0.000030961 0.000108460 0.000256302 3 8 0.000012838 -0.000017425 -0.000001429 4 1 -0.000003988 -0.000013311 0.000018925 5 16 0.000009191 -0.000014999 -0.000012698 6 1 -0.000006123 0.000009470 0.000007854 7 1 0.000000909 -0.000030102 -0.000267114 8 1 0.003063365 -0.000506693 -0.000849206 9 1 -0.000320102 0.000396289 0.004488639 10 1 -0.001027218 0.002626611 -0.001373161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488639 RMS 0.001360734 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3164719416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000066 0.000053 -0.000034 Rot= 1.000000 -0.000056 0.000027 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320338384 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27729669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.16D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.19D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.75D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.10D-07 8.16D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.92D-13 9.31D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.39D-16 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.31 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 -- -88.84749 -19.14305 -10.26608 -10.17826 -7.93444 Alpha occ. eigenvalues -- -5.89807 -5.89467 -5.88854 -1.04904 -0.79326 Alpha occ. eigenvalues -- -0.71883 -0.62888 -0.51104 -0.48523 -0.44733 Alpha occ. eigenvalues -- -0.40924 -0.39548 -0.38307 -0.33553 -0.29679 Alpha occ. eigenvalues -- -0.25231 Alpha virt. eigenvalues -- -0.01203 0.01117 0.01706 0.02373 0.03491 Alpha virt. eigenvalues -- 0.05127 0.06450 0.06866 0.07204 0.07897 Alpha virt. eigenvalues -- 0.09986 0.10615 0.12193 0.13574 0.15227 Alpha virt. eigenvalues -- 0.17146 0.18226 0.18947 0.20088 0.21465 Alpha virt. eigenvalues -- 0.22774 0.23675 0.26908 0.28255 0.30103 Alpha virt. eigenvalues -- 0.31989 0.32675 0.33663 0.35586 0.38624 Alpha virt. eigenvalues -- 0.39161 0.41620 0.44245 0.45161 0.49872 Alpha virt. eigenvalues -- 0.52031 0.54669 0.55537 0.57849 0.58952 Alpha virt. eigenvalues -- 0.60270 0.63166 0.66139 0.68923 0.73447 Alpha virt. eigenvalues -- 0.77760 0.78743 0.84161 0.85870 0.91150 Alpha virt. eigenvalues -- 0.95094 0.99939 1.00863 1.06307 1.07428 Alpha virt. eigenvalues -- 1.13266 1.15044 1.19697 1.22226 1.27315 Alpha virt. eigenvalues -- 1.33459 1.39945 1.44326 1.47006 1.48841 Alpha virt. eigenvalues -- 1.55999 1.57543 1.66079 1.70356 1.73857 Alpha virt. eigenvalues -- 1.74384 1.78209 1.80374 1.88239 1.94686 Alpha virt. eigenvalues -- 1.99294 2.01149 2.09030 2.09923 2.14667 Alpha virt. eigenvalues -- 2.16168 2.20278 2.21172 2.25072 2.27827 Alpha virt. eigenvalues -- 2.31538 2.33342 2.38329 2.39667 2.42289 Alpha virt. eigenvalues -- 2.43904 2.48268 2.60750 2.64540 2.67841 Alpha virt. eigenvalues -- 2.71218 2.77588 2.80861 2.91882 3.09858 Alpha virt. eigenvalues -- 3.22919 3.25788 3.31059 3.34414 3.37779 Alpha virt. eigenvalues -- 3.41616 3.47381 3.51809 3.53937 3.58680 Alpha virt. eigenvalues -- 3.77371 3.93488 4.19878 4.22336 4.40916 Alpha virt. eigenvalues -- 5.05150 5.37871 5.74322 6.85865 6.96295 Alpha virt. eigenvalues -- 6.99918 7.13046 7.30003 7.95598 17.33580 Alpha virt. eigenvalues -- 17.39218 17.59519 23.80495 23.97799 49.93933 Alpha virt. eigenvalues -- 189.12020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206949 0.083837 -0.006978 -0.004237 0.094925 0.019176 2 C 0.083837 5.025449 0.135665 0.037631 0.077823 -0.035971 3 O -0.006978 0.135665 8.152880 0.232257 -0.043929 0.002594 4 H -0.004237 0.037631 0.232257 0.479627 -0.018095 -0.001770 5 S 0.094925 0.077823 -0.043929 -0.018095 15.894550 0.286251 6 H 0.019176 -0.035971 0.002594 -0.001770 0.286251 0.632031 7 H -0.070025 0.492254 -0.084559 0.010794 -0.062257 -0.005364 8 H 0.409053 -0.043127 0.001084 -0.001856 0.010312 -0.000257 9 H 0.408930 -0.017215 -0.010180 0.003895 -0.017655 0.000100 10 H 0.415379 -0.033285 0.007684 -0.000456 -0.008506 0.000104 7 8 9 10 1 C -0.070025 0.409053 0.408930 0.415379 2 C 0.492254 -0.043127 -0.017215 -0.033285 3 O -0.084559 0.001084 -0.010180 0.007684 4 H 0.010794 -0.001856 0.003895 -0.000456 5 S -0.062257 0.010312 -0.017655 -0.008506 6 H -0.005364 -0.000257 0.000100 0.000104 7 H 0.610912 -0.007443 0.006688 -0.003758 8 H -0.007443 0.549711 -0.028276 -0.025784 9 H 0.006688 -0.028276 0.555296 -0.029621 10 H -0.003758 -0.025784 -0.029621 0.540932 Mulliken charges: 1 1 C -0.557009 2 C 0.276936 3 O -0.386518 4 H 0.262211 5 S -0.213418 6 H 0.103107 7 H 0.112757 8 H 0.136584 9 H 0.128038 10 H 0.137312 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155076 2 C 0.389694 3 O -0.124307 5 S -0.110311 APT charges: 1 1 C -0.029244 2 C 0.684861 3 O -0.666453 4 H 0.267710 5 S -0.243116 6 H 0.026667 7 H -0.050477 8 H -0.000130 9 H 0.000531 10 H 0.009651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019192 2 C 0.634384 3 O -0.398743 5 S -0.216449 Electronic spatial extent (au): = 413.8848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6334 Y= -0.4662 Z= -0.2031 Tot= 0.8122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1258 YY= -34.7231 ZZ= -31.4068 XY= 3.8098 XZ= 1.6148 YZ= -0.9411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7072 YY= -1.3045 ZZ= 2.0118 XY= 3.8098 XZ= 1.6148 YZ= -0.9411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1595 YYY= 1.2493 ZZZ= -0.5826 XYY= 1.3263 XXY= 3.2797 XXZ= 0.4670 XZZ= -5.1445 YZZ= 5.0111 YYZ= -3.0107 XYZ= 3.7093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.2700 YYYY= -183.9028 ZZZZ= -63.3395 XXXY= 8.6094 XXXZ= 0.8081 YYYX= 1.8142 YYYZ= -6.8547 ZZZX= 4.1388 ZZZY= -2.2177 XXYY= -86.6729 XXZZ= -65.8368 YYZZ= -36.8614 XXYZ= 1.1531 YYXZ= 3.5263 ZZXY= -2.9196 N-N= 1.703164719416D+02 E-N=-1.650524373584D+03 KE= 5.521056400544D+02 Exact polarizability: 60.848 -0.366 49.454 0.176 -1.243 46.619 Approx polarizability: 83.744 -2.600 70.666 -0.536 -0.609 69.737 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 0.002077733 0.001395960 -0.004971162 2 6 -0.000027623 0.000340286 0.003940605 3 8 0.000030254 -0.000096545 -0.000058660 4 1 -0.000014965 0.000006095 0.000084188 5 16 -0.000040571 0.000023584 -0.000009277 6 1 -0.000015726 -0.000024417 -0.000002657 7 1 0.000083072 -0.000269095 -0.003976554 8 1 -0.002776561 0.000466130 0.000631875 9 1 -0.000205991 0.000330712 0.003340658 10 1 0.000890378 -0.002172710 0.001020985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971162 RMS 0.001719816 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3519615591 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000066 -0.000053 0.000034 Rot= 1.000000 0.000056 -0.000027 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320337714 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27807221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.38D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.11D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.21D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.80D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.31D-07 8.18D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.90D-10 3.97D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.28D-13 9.68D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.05D-16 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.27 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 -- -88.84745 -19.14292 -10.26491 -10.17876 -7.93440 Alpha occ. eigenvalues -- -5.89804 -5.89464 -5.88850 -1.04898 -0.79346 Alpha occ. eigenvalues -- -0.71849 -0.63003 -0.51074 -0.48625 -0.44682 Alpha occ. eigenvalues -- -0.40901 -0.39642 -0.38231 -0.33595 -0.29677 Alpha occ. eigenvalues -- -0.25234 Alpha virt. eigenvalues -- -0.01208 0.01112 0.01728 0.02390 0.03517 Alpha virt. eigenvalues -- 0.05110 0.06453 0.06863 0.07203 0.07897 Alpha virt. eigenvalues -- 0.09970 0.10638 0.12183 0.13597 0.15294 Alpha virt. eigenvalues -- 0.17131 0.18125 0.19058 0.20095 0.21441 Alpha virt. eigenvalues -- 0.22810 0.23694 0.26945 0.28251 0.30122 Alpha virt. eigenvalues -- 0.31983 0.32669 0.33652 0.35590 0.38635 Alpha virt. eigenvalues -- 0.39172 0.41572 0.44278 0.45158 0.49868 Alpha virt. eigenvalues -- 0.52009 0.54706 0.55542 0.57890 0.58760 Alpha virt. eigenvalues -- 0.60323 0.63319 0.66507 0.68909 0.73429 Alpha virt. eigenvalues -- 0.77736 0.78736 0.84177 0.85924 0.91161 Alpha virt. eigenvalues -- 0.95020 0.99939 1.00797 1.06336 1.07421 Alpha virt. eigenvalues -- 1.13214 1.14983 1.19761 1.22229 1.27382 Alpha virt. eigenvalues -- 1.33456 1.39910 1.44197 1.46997 1.48851 Alpha virt. eigenvalues -- 1.56079 1.57575 1.66002 1.70315 1.73872 Alpha virt. eigenvalues -- 1.74372 1.78248 1.80308 1.88640 1.94733 Alpha virt. eigenvalues -- 1.99381 2.01265 2.09114 2.10074 2.15019 Alpha virt. eigenvalues -- 2.16388 2.20385 2.21028 2.25166 2.27811 Alpha virt. eigenvalues -- 2.31548 2.33389 2.38409 2.39686 2.42319 Alpha virt. eigenvalues -- 2.44080 2.48338 2.60770 2.64514 2.67985 Alpha virt. eigenvalues -- 2.71210 2.77418 2.80988 2.91880 3.09818 Alpha virt. eigenvalues -- 3.22777 3.26280 3.30997 3.34530 3.37853 Alpha virt. eigenvalues -- 3.41644 3.47291 3.51559 3.53931 3.58567 Alpha virt. eigenvalues -- 3.77348 3.94816 4.20201 4.21021 4.41580 Alpha virt. eigenvalues -- 5.05137 5.37955 5.74472 6.85907 6.96293 Alpha virt. eigenvalues -- 6.99909 7.13109 7.30030 7.95598 17.33585 Alpha virt. eigenvalues -- 17.39222 17.59505 23.81682 23.97405 49.93948 Alpha virt. eigenvalues -- 189.12024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208901 0.084094 -0.006370 -0.004368 0.095123 0.019175 2 C 0.084094 5.017348 0.137050 0.037342 0.078653 -0.035793 3 O -0.006370 0.137050 8.152194 0.232676 -0.044340 0.002564 4 H -0.004368 0.037342 0.232676 0.479486 -0.018035 -0.001770 5 S 0.095123 0.078653 -0.044340 -0.018035 15.894453 0.286139 6 H 0.019175 -0.035793 0.002564 -0.001770 0.286139 0.632090 7 H -0.070130 0.493003 -0.084414 0.010823 -0.061621 -0.005380 8 H 0.408470 -0.043357 0.000917 -0.001808 0.010321 -0.000257 9 H 0.409083 -0.016747 -0.010050 0.003769 -0.017478 0.000102 10 H 0.415043 -0.033634 0.007652 -0.000443 -0.008644 0.000102 7 8 9 10 1 C -0.070130 0.408470 0.409083 0.415043 2 C 0.493003 -0.043357 -0.016747 -0.033634 3 O -0.084414 0.000917 -0.010050 0.007652 4 H 0.010823 -0.001808 0.003769 -0.000443 5 S -0.061621 0.010321 -0.017478 -0.008644 6 H -0.005380 -0.000257 0.000102 0.000102 7 H 0.610591 -0.007404 0.006723 -0.003718 8 H -0.007404 0.550234 -0.028229 -0.025545 9 H 0.006723 -0.028229 0.554059 -0.029720 10 H -0.003718 -0.025545 -0.029720 0.541503 Mulliken charges: 1 1 C -0.559022 2 C 0.282040 3 O -0.387880 4 H 0.262327 5 S -0.214571 6 H 0.103028 7 H 0.111527 8 H 0.136658 9 H 0.128488 10 H 0.137404 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156471 2 C 0.393567 3 O -0.125553 5 S -0.111543 APT charges: 1 1 C -0.026886 2 C 0.681242 3 O -0.666232 4 H 0.267923 5 S -0.242882 6 H 0.026320 7 H -0.048034 8 H -0.001759 9 H 0.002007 10 H 0.008302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018336 2 C 0.633207 3 O -0.398309 5 S -0.216562 Electronic spatial extent (au): = 413.8557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6316 Y= -0.4632 Z= -0.2055 Tot= 0.8098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1356 YY= -34.7303 ZZ= -31.3944 XY= 3.7995 XZ= 1.6199 YZ= -0.9285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7155 YY= -1.3102 ZZ= 2.0257 XY= 3.7995 XZ= 1.6199 YZ= -0.9285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1790 YYY= 1.2855 ZZZ= -0.5978 XYY= 1.3656 XXY= 3.3188 XXZ= 0.4479 XZZ= -5.1432 YZZ= 5.0230 YYZ= -3.0226 XYZ= 3.6911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5630 YYYY= -184.1065 ZZZZ= -62.9536 XXXY= 8.5276 XXXZ= 0.8492 YYYX= 1.7270 YYYZ= -6.7401 ZZZX= 4.1792 ZZZY= -2.1190 XXYY= -86.8303 XXZZ= -65.7972 YYZZ= -36.8078 XXYZ= 1.2202 YYXZ= 3.5666 ZZXY= -2.9364 N-N= 1.703519615591D+02 E-N=-1.650602410084D+03 KE= 5.521152279667D+02 Exact polarizability: 60.983 -0.372 49.533 0.175 -1.338 46.292 Approx polarizability: 83.920 -2.650 70.774 -0.527 -0.722 69.207 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 -0.002030217 -0.001341569 0.005052624 2 6 0.000032034 -0.000352384 -0.004101149 3 8 -0.000029620 0.000095525 0.000060539 4 1 0.000015610 -0.000006373 -0.000084509 5 16 0.000039790 -0.000024170 0.000010228 6 1 0.000015830 0.000023943 0.000002557 7 1 -0.000088635 0.000279713 0.004130879 8 1 0.002704416 -0.000453489 -0.000618112 9 1 0.000210713 -0.000343851 -0.003453320 10 1 -0.000869920 0.002122656 -0.000999736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052624 RMS 0.001749488 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2965971610 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000076 0.000001 0.000290 Rot= 1.000000 0.000040 -0.000041 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320337756 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27633886D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.23D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.76D-04 2.58D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.10D-07 8.26D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-10 4.00D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.97D-13 9.30D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-16 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.36 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 -- -88.84752 -19.14311 -10.26623 -10.17867 -7.93447 Alpha occ. eigenvalues -- -5.89811 -5.89470 -5.88857 -1.04910 -0.79317 Alpha occ. eigenvalues -- -0.71862 -0.62880 -0.51078 -0.48523 -0.44702 Alpha occ. eigenvalues -- -0.40896 -0.39611 -0.38243 -0.33555 -0.29679 Alpha occ. eigenvalues -- -0.25232 Alpha virt. eigenvalues -- -0.01214 0.01110 0.01709 0.02373 0.03495 Alpha virt. eigenvalues -- 0.05111 0.06454 0.06860 0.07199 0.07883 Alpha virt. eigenvalues -- 0.09978 0.10628 0.12174 0.13559 0.15281 Alpha virt. eigenvalues -- 0.17118 0.18124 0.18942 0.20095 0.21448 Alpha virt. eigenvalues -- 0.22751 0.23681 0.26923 0.28252 0.30103 Alpha virt. eigenvalues -- 0.31985 0.32679 0.33653 0.35587 0.38630 Alpha virt. eigenvalues -- 0.39171 0.41582 0.44260 0.45158 0.49869 Alpha virt. eigenvalues -- 0.51991 0.54674 0.55548 0.57828 0.58771 Alpha virt. eigenvalues -- 0.60260 0.63274 0.66084 0.68890 0.73428 Alpha virt. eigenvalues -- 0.77752 0.78747 0.84157 0.85856 0.91201 Alpha virt. eigenvalues -- 0.95072 0.99931 1.00782 1.06341 1.07420 Alpha virt. eigenvalues -- 1.13246 1.15014 1.19722 1.22221 1.27343 Alpha virt. eigenvalues -- 1.33454 1.39928 1.44230 1.47004 1.48831 Alpha virt. eigenvalues -- 1.55997 1.57553 1.66024 1.70302 1.73823 Alpha virt. eigenvalues -- 1.74342 1.78160 1.80272 1.88257 1.94688 Alpha virt. eigenvalues -- 1.99239 2.01140 2.08990 2.09859 2.14510 Alpha virt. eigenvalues -- 2.16203 2.20072 2.20819 2.25146 2.27766 Alpha virt. eigenvalues -- 2.31474 2.33092 2.38443 2.39655 2.42183 Alpha virt. eigenvalues -- 2.43836 2.48074 2.60759 2.64501 2.67928 Alpha virt. eigenvalues -- 2.71238 2.77583 2.80846 2.91819 3.09746 Alpha virt. eigenvalues -- 3.22780 3.26034 3.31076 3.34363 3.37766 Alpha virt. eigenvalues -- 3.41721 3.47388 3.51851 3.53924 3.58709 Alpha virt. eigenvalues -- 3.77373 3.93289 4.20458 4.20977 4.40855 Alpha virt. eigenvalues -- 5.05147 5.37852 5.74281 6.85862 6.96296 Alpha virt. eigenvalues -- 6.99915 7.13017 7.29991 7.95605 17.33576 Alpha virt. eigenvalues -- 17.39215 17.59520 23.80353 23.97435 49.93926 Alpha virt. eigenvalues -- 189.12028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209429 0.082017 -0.006260 -0.004373 0.095849 0.019167 2 C 0.082017 5.027986 0.135104 0.037684 0.076961 -0.036005 3 O -0.006260 0.135104 8.152962 0.232153 -0.044127 0.002604 4 H -0.004373 0.037684 0.232153 0.479787 -0.018018 -0.001778 5 S 0.095849 0.076961 -0.044127 -0.018018 15.894916 0.286290 6 H 0.019167 -0.036005 0.002604 -0.001778 0.286290 0.631972 7 H -0.070416 0.492619 -0.084622 0.010790 -0.062302 -0.005370 8 H 0.408745 -0.043661 0.000992 -0.001829 0.010335 -0.000256 9 H 0.408781 -0.016478 -0.010128 0.003827 -0.017573 0.000099 10 H 0.415206 -0.033574 0.007660 -0.000450 -0.008589 0.000105 7 8 9 10 1 C -0.070416 0.408745 0.408781 0.415206 2 C 0.492619 -0.043661 -0.016478 -0.033574 3 O -0.084622 0.000992 -0.010128 0.007660 4 H 0.010790 -0.001829 0.003827 -0.000450 5 S -0.062302 0.010335 -0.017573 -0.008589 6 H -0.005370 -0.000256 0.000099 0.000105 7 H 0.610832 -0.007428 0.006706 -0.003758 8 H -0.007428 0.550177 -0.028258 -0.025559 9 H 0.006706 -0.028258 0.554413 -0.029753 10 H -0.003758 -0.025559 -0.029753 0.541265 Mulliken charges: 1 1 C -0.558144 2 C 0.277347 3 O -0.386339 4 H 0.262206 5 S -0.213742 6 H 0.103172 7 H 0.112948 8 H 0.136742 9 H 0.128363 10 H 0.137448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155591 2 C 0.390295 3 O -0.124133 5 S -0.110570 APT charges: 1 1 C -0.028166 2 C 0.685651 3 O -0.666716 4 H 0.267633 5 S -0.243399 6 H 0.026501 7 H -0.050529 8 H -0.001451 9 H 0.001657 10 H 0.008818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019143 2 C 0.635123 3 O -0.399083 5 S -0.216898 Electronic spatial extent (au): = 413.9762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6297 Y= -0.4642 Z= -0.2109 Tot= 0.8102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1356 YY= -34.7275 ZZ= -31.4107 XY= 3.8009 XZ= 1.6284 YZ= -0.9313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7110 YY= -1.3029 ZZ= 2.0139 XY= 3.8009 XZ= 1.6284 YZ= -0.9313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2002 YYY= 1.2661 ZZZ= -0.6341 XYY= 1.3559 XXY= 3.3057 XXZ= 0.4370 XZZ= -5.1302 YZZ= 5.0187 YYZ= -3.0379 XYZ= 3.6948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5075 YYYY= -183.9986 ZZZZ= -63.2393 XXXY= 8.5444 XXXZ= 0.8993 YYYX= 1.7471 YYYZ= -6.7670 ZZZX= 4.2186 ZZZY= -2.1448 XXYY= -86.7869 XXZZ= -65.8648 YYZZ= -36.8605 XXYZ= 1.2015 YYXZ= 3.5725 ZZXY= -2.9342 N-N= 1.702965971610D+02 E-N=-1.650479095986D+03 KE= 5.520982432048D+02 Exact polarizability: 61.020 -0.371 49.529 0.130 -1.300 46.541 Approx polarizability: 83.985 -2.641 70.781 -0.564 -0.678 69.596 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 -0.002310763 -0.000315779 0.003956506 2 6 -0.000104600 0.000423076 0.005151988 3 8 0.000051247 -0.000096006 -0.000128638 4 1 -0.000016846 0.000047928 0.000097337 5 16 0.000020304 0.000028562 -0.000026671 6 1 -0.000025239 -0.000023713 -0.000019644 7 1 0.000095629 -0.000370538 -0.005025799 8 1 0.002543366 -0.000397860 -0.000603289 9 1 0.000147250 -0.000304239 -0.002972896 10 1 -0.000400346 0.001008570 -0.000428893 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151988 RMS 0.001737623 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3718575299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000076 -0.000001 -0.000290 Rot= 1.000000 -0.000040 0.000041 -0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320336570 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27899865D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.17D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.80D-04 2.53D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.31D-07 8.19D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.85D-10 3.93D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-13 9.67D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.81D-16 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.21 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 -- -88.84742 -19.14286 -10.26476 -10.17835 -7.93437 Alpha occ. eigenvalues -- -5.89800 -5.89461 -5.88847 -1.04892 -0.79355 Alpha occ. eigenvalues -- -0.71870 -0.63011 -0.51099 -0.48626 -0.44713 Alpha occ. eigenvalues -- -0.40928 -0.39577 -0.38296 -0.33593 -0.29676 Alpha occ. eigenvalues -- -0.25233 Alpha virt. eigenvalues -- -0.01197 0.01118 0.01725 0.02390 0.03513 Alpha virt. eigenvalues -- 0.05126 0.06449 0.06870 0.07208 0.07910 Alpha virt. eigenvalues -- 0.09978 0.10625 0.12203 0.13612 0.15239 Alpha virt. eigenvalues -- 0.17157 0.18228 0.19063 0.20089 0.21457 Alpha virt. eigenvalues -- 0.22832 0.23688 0.26931 0.28254 0.30121 Alpha virt. eigenvalues -- 0.31987 0.32666 0.33662 0.35589 0.38629 Alpha virt. eigenvalues -- 0.39162 0.41610 0.44263 0.45162 0.49872 Alpha virt. eigenvalues -- 0.52049 0.54701 0.55534 0.57910 0.58940 Alpha virt. eigenvalues -- 0.60332 0.63211 0.66567 0.68938 0.73447 Alpha virt. eigenvalues -- 0.77743 0.78732 0.84181 0.85938 0.91110 Alpha virt. eigenvalues -- 0.95042 0.99947 1.00878 1.06302 1.07429 Alpha virt. eigenvalues -- 1.13235 1.15012 1.19734 1.22235 1.27354 Alpha virt. eigenvalues -- 1.33461 1.39927 1.44293 1.46999 1.48860 Alpha virt. eigenvalues -- 1.56081 1.57566 1.66054 1.70370 1.73908 Alpha virt. eigenvalues -- 1.74417 1.78295 1.80404 1.88619 1.94731 Alpha virt. eigenvalues -- 1.99437 2.01274 2.09154 2.10145 2.15165 Alpha virt. eigenvalues -- 2.16396 2.20465 2.21469 2.25105 2.27877 Alpha virt. eigenvalues -- 2.31674 2.33585 2.38289 2.39690 2.42429 Alpha virt. eigenvalues -- 2.44124 2.48547 2.60763 2.64556 2.67902 Alpha virt. eigenvalues -- 2.71187 2.77422 2.81003 2.91943 3.09931 Alpha virt. eigenvalues -- 3.22898 3.26045 3.30976 3.34582 3.37863 Alpha virt. eigenvalues -- 3.41543 3.47284 3.51513 3.53944 3.58542 Alpha virt. eigenvalues -- 3.77346 3.95023 4.19913 4.22090 4.41634 Alpha virt. eigenvalues -- 5.05139 5.37974 5.74513 6.85910 6.96292 Alpha virt. eigenvalues -- 6.99912 7.13138 7.30042 7.95590 17.33589 Alpha virt. eigenvalues -- 17.39224 17.59504 23.81828 23.97765 49.93955 Alpha virt. eigenvalues -- 189.12015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206463 0.085890 -0.007084 -0.004232 0.094201 0.019184 2 C 0.085890 5.014823 0.137607 0.037289 0.079516 -0.035760 3 O -0.007084 0.137607 8.152114 0.232778 -0.044143 0.002554 4 H -0.004232 0.037289 0.232778 0.479328 -0.018111 -0.001763 5 S 0.094201 0.079516 -0.044143 -0.018111 15.894083 0.286100 6 H 0.019184 -0.035760 0.002554 -0.001763 0.286100 0.632149 7 H -0.069737 0.492629 -0.084350 0.010828 -0.061571 -0.005374 8 H 0.408777 -0.042823 0.001009 -0.001836 0.010298 -0.000258 9 H 0.409235 -0.017488 -0.010101 0.003837 -0.017558 0.000103 10 H 0.415220 -0.033349 0.007675 -0.000449 -0.008560 0.000101 7 8 9 10 1 C -0.069737 0.408777 0.409235 0.415220 2 C 0.492629 -0.042823 -0.017488 -0.033349 3 O -0.084350 0.001009 -0.010101 0.007675 4 H 0.010828 -0.001836 0.003837 -0.000449 5 S -0.061571 0.010298 -0.017558 -0.008560 6 H -0.005374 -0.000258 0.000103 0.000101 7 H 0.610687 -0.007419 0.006705 -0.003718 8 H -0.007419 0.549767 -0.028248 -0.025770 9 H 0.006705 -0.028248 0.554935 -0.029590 10 H -0.003718 -0.025770 -0.029590 0.541163 Mulliken charges: 1 1 C -0.557916 2 C 0.281666 3 O -0.388060 4 H 0.262332 5 S -0.214255 6 H 0.102964 7 H 0.111320 8 H 0.136503 9 H 0.128170 10 H 0.137277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155966 2 C 0.392986 3 O -0.125728 5 S -0.111292 APT charges: 1 1 C -0.027992 2 C 0.680467 3 O -0.665971 4 H 0.268001 5 S -0.242603 6 H 0.026487 7 H -0.047989 8 H -0.000436 9 H 0.000897 10 H 0.009140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018391 2 C 0.632478 3 O -0.397971 5 S -0.216116 Electronic spatial extent (au): = 413.7641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6354 Y= -0.4652 Z= -0.1977 Tot= 0.8119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1258 YY= -34.7258 ZZ= -31.3905 XY= 3.8085 XZ= 1.6064 YZ= -0.9382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7118 YY= -1.3117 ZZ= 2.0235 XY= 3.8085 XZ= 1.6064 YZ= -0.9382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1382 YYY= 1.2684 ZZZ= -0.5466 XYY= 1.3358 XXY= 3.2927 XXZ= 0.4778 XZZ= -5.1576 YZZ= 5.0153 YYZ= -2.9955 XYZ= 3.7055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3249 YYYY= -184.0097 ZZZZ= -63.0541 XXXY= 8.5928 XXXZ= 0.7582 YYYX= 1.7944 YYYZ= -6.8277 ZZZX= 4.0996 ZZZY= -2.1918 XXYY= -86.7161 XXZZ= -65.7692 YYZZ= -36.8086 XXYZ= 1.1717 YYXZ= 3.5205 ZZXY= -2.9217 N-N= 1.703718575299D+02 E-N=-1.650647735823D+03 KE= 5.521226227887D+02 Exact polarizability: 60.811 -0.368 49.458 0.221 -1.282 46.369 Approx polarizability: 83.679 -2.610 70.657 -0.499 -0.654 69.348 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 0.002366711 0.000325408 -0.003890340 2 6 0.000113338 -0.000439557 -0.005401028 3 8 -0.000050515 0.000094592 0.000131302 4 1 0.000017548 -0.000048245 -0.000097686 5 16 -0.000021706 -0.000028997 0.000028118 6 1 0.000025362 0.000023224 0.000019507 7 1 -0.000103694 0.000388102 0.005268454 8 1 -0.002606734 0.000408220 0.000616094 9 1 -0.000144669 0.000295867 0.002892982 10 1 0.000404360 -0.001018615 0.000432597 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401028 RMS 0.001783153 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3407548864 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000174 0.000149 -0.000074 Rot= 1.000000 -0.000020 0.000010 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320336784 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27766313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.98D+00 5.11D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.21D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.56D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-07 8.27D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.75D-10 3.93D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.07D-13 9.50D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84749 -19.14292 -10.26540 -10.17846 -7.93445 Alpha occ. eigenvalues -- -5.89808 -5.89468 -5.88854 -1.04894 -0.79346 Alpha occ. eigenvalues -- -0.71862 -0.62958 -0.51064 -0.48598 -0.44734 Alpha occ. eigenvalues -- -0.40891 -0.39638 -0.38232 -0.33578 -0.29676 Alpha occ. eigenvalues -- -0.25236 Alpha virt. eigenvalues -- -0.01205 0.01110 0.01726 0.02378 0.03504 Alpha virt. eigenvalues -- 0.05120 0.06456 0.06862 0.07198 0.07890 Alpha virt. eigenvalues -- 0.09981 0.10624 0.12185 0.13608 0.15322 Alpha virt. eigenvalues -- 0.17139 0.18096 0.19014 0.20089 0.21441 Alpha virt. eigenvalues -- 0.22820 0.23688 0.26936 0.28264 0.30106 Alpha virt. eigenvalues -- 0.31988 0.32673 0.33662 0.35599 0.38621 Alpha virt. eigenvalues -- 0.39175 0.41620 0.44248 0.45154 0.49876 Alpha virt. eigenvalues -- 0.51999 0.54740 0.55538 0.57833 0.58746 Alpha virt. eigenvalues -- 0.60304 0.63262 0.66342 0.69047 0.73449 Alpha virt. eigenvalues -- 0.77755 0.78735 0.84146 0.85900 0.91139 Alpha virt. eigenvalues -- 0.95115 0.99934 1.00783 1.06318 1.07448 Alpha virt. eigenvalues -- 1.13219 1.15068 1.19741 1.22224 1.27351 Alpha virt. eigenvalues -- 1.33434 1.39916 1.44273 1.47002 1.48837 Alpha virt. eigenvalues -- 1.56056 1.57571 1.65986 1.70331 1.73846 Alpha virt. eigenvalues -- 1.74491 1.78200 1.80468 1.88464 1.94620 Alpha virt. eigenvalues -- 1.99400 2.01216 2.09067 2.10044 2.14642 Alpha virt. eigenvalues -- 2.16360 2.20290 2.21303 2.25141 2.27838 Alpha virt. eigenvalues -- 2.31287 2.33501 2.38493 2.39836 2.42183 Alpha virt. eigenvalues -- 2.43989 2.48457 2.60778 2.64506 2.67975 Alpha virt. eigenvalues -- 2.71213 2.77474 2.80925 2.91902 3.09727 Alpha virt. eigenvalues -- 3.22945 3.26049 3.31008 3.34462 3.37832 Alpha virt. eigenvalues -- 3.41655 3.47308 3.51642 3.53948 3.58637 Alpha virt. eigenvalues -- 3.77339 3.94268 4.19802 4.21902 4.41380 Alpha virt. eigenvalues -- 5.05153 5.37933 5.74421 6.85893 6.96299 Alpha virt. eigenvalues -- 6.99924 7.13085 7.30023 7.95602 17.33580 Alpha virt. eigenvalues -- 17.39217 17.59509 23.81185 23.97653 49.93949 Alpha virt. eigenvalues -- 189.12027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207358 0.084231 -0.006982 -0.004359 0.095457 0.019154 2 C 0.084231 5.020614 0.136823 0.037493 0.077831 -0.035840 3 O -0.006982 0.136823 8.152401 0.232549 -0.044189 0.002571 4 H -0.004359 0.037493 0.232549 0.479492 -0.018035 -0.001768 5 S 0.095457 0.077831 -0.044189 -0.018035 15.894678 0.286191 6 H 0.019154 -0.035840 0.002571 -0.001768 0.286191 0.632016 7 H -0.070079 0.492707 -0.084469 0.010805 -0.061925 -0.005368 8 H 0.408645 -0.043688 0.000935 -0.001808 0.010363 -0.000257 9 H 0.409032 -0.017028 -0.010079 0.003822 -0.017616 0.000102 10 H 0.415380 -0.032916 0.007687 -0.000453 -0.008591 0.000104 7 8 9 10 1 C -0.070079 0.408645 0.409032 0.415380 2 C 0.492707 -0.043688 -0.017028 -0.032916 3 O -0.084469 0.000935 -0.010079 0.007687 4 H 0.010805 -0.001808 0.003822 -0.000453 5 S -0.061925 0.010363 -0.017616 -0.008591 6 H -0.005368 -0.000257 0.000102 0.000104 7 H 0.610740 -0.007403 0.006704 -0.003749 8 H -0.007403 0.550386 -0.028126 -0.025655 9 H 0.006704 -0.028126 0.554729 -0.029745 10 H -0.003749 -0.025655 -0.029745 0.540669 Mulliken charges: 1 1 C -0.557837 2 C 0.279773 3 O -0.387248 4 H 0.262262 5 S -0.214164 6 H 0.103095 7 H 0.112038 8 H 0.136607 9 H 0.128205 10 H 0.137269 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155756 2 C 0.391811 3 O -0.124986 5 S -0.111069 APT charges: 1 1 C -0.027951 2 C 0.682511 3 O -0.665690 4 H 0.267724 5 S -0.243144 6 H 0.026351 7 H -0.049032 8 H -0.001919 9 H 0.001154 10 H 0.009996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018721 2 C 0.633480 3 O -0.397966 5 S -0.216793 Electronic spatial extent (au): = 413.8666 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6286 Y= -0.4678 Z= -0.2026 Tot= 0.8094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1392 YY= -34.7205 ZZ= -31.3989 XY= 3.8057 XZ= 1.6128 YZ= -0.9344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7196 YY= -1.3010 ZZ= 2.0206 XY= 3.8057 XZ= 1.6128 YZ= -0.9344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2097 YYY= 1.2335 ZZZ= -0.5780 XYY= 1.3505 XXY= 3.2981 XXZ= 0.4713 XZZ= -5.1335 YZZ= 5.0082 YYZ= -3.0191 XYZ= 3.7033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6444 YYYY= -183.8136 ZZZZ= -63.1190 XXXY= 8.5440 XXXZ= 0.8027 YYYX= 1.7804 YYYZ= -6.8020 ZZZX= 4.1611 ZZZY= -2.2007 XXYY= -86.7589 XXZZ= -65.8570 YYZZ= -36.7969 XXYZ= 1.1667 YYXZ= 3.5464 ZZXY= -2.9309 N-N= 1.703407548864D+02 E-N=-1.650577839363D+03 KE= 5.521124473523D+02 Exact polarizability: 61.032 -0.350 49.392 0.154 -1.252 46.432 Approx polarizability: 83.974 -2.587 70.575 -0.578 -0.602 69.434 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 -0.005321002 0.004783126 -0.001662718 2 6 -0.000135315 0.000011677 -0.000759643 3 8 0.000039662 -0.000029765 0.000049118 4 1 -0.000005613 -0.000011974 -0.000024238 5 16 0.000031231 -0.000005674 -0.000010438 6 1 0.000009585 0.000002653 0.000011480 7 1 -0.000003754 0.000049849 0.000706582 8 1 0.003903322 -0.000548554 -0.001066716 9 1 -0.000130851 0.000132102 0.000541839 10 1 0.001612735 -0.004383440 0.002214733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321002 RMS 0.001814604 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3276797668 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000174 -0.000149 0.000074 Rot= 1.000000 0.000020 -0.000010 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320337301 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27772077D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.19D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.55D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 8.10D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.74D-10 3.99D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.12D-13 9.48D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-16 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.29 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 -- -88.84745 -19.14306 -10.26560 -10.17856 -7.93440 Alpha occ. eigenvalues -- -5.89803 -5.89463 -5.88849 -1.04908 -0.79325 Alpha occ. eigenvalues -- -0.71871 -0.62931 -0.51114 -0.48552 -0.44681 Alpha occ. eigenvalues -- -0.40934 -0.39552 -0.38305 -0.33571 -0.29680 Alpha occ. eigenvalues -- -0.25229 Alpha virt. eigenvalues -- -0.01206 0.01119 0.01709 0.02384 0.03505 Alpha virt. eigenvalues -- 0.05117 0.06447 0.06868 0.07208 0.07904 Alpha virt. eigenvalues -- 0.09975 0.10630 0.12191 0.13561 0.15201 Alpha virt. eigenvalues -- 0.17137 0.18256 0.18991 0.20094 0.21463 Alpha virt. eigenvalues -- 0.22765 0.23680 0.26917 0.28242 0.30118 Alpha virt. eigenvalues -- 0.31984 0.32671 0.33653 0.35576 0.38638 Alpha virt. eigenvalues -- 0.39158 0.41573 0.44275 0.45165 0.49864 Alpha virt. eigenvalues -- 0.52040 0.54632 0.55548 0.57890 0.58982 Alpha virt. eigenvalues -- 0.60289 0.63226 0.66301 0.68780 0.73428 Alpha virt. eigenvalues -- 0.77741 0.78745 0.84192 0.85893 0.91172 Alpha virt. eigenvalues -- 0.95000 0.99945 1.00878 1.06325 1.07401 Alpha virt. eigenvalues -- 1.13263 1.14958 1.19716 1.22232 1.27345 Alpha virt. eigenvalues -- 1.33480 1.39938 1.44249 1.47000 1.48854 Alpha virt. eigenvalues -- 1.56022 1.57547 1.66091 1.70341 1.73886 Alpha virt. eigenvalues -- 1.74266 1.78256 1.80214 1.88413 1.94802 Alpha virt. eigenvalues -- 1.99281 2.01194 2.09081 2.09939 2.15080 Alpha virt. eigenvalues -- 2.16204 2.20373 2.20827 2.25116 2.27798 Alpha virt. eigenvalues -- 2.31869 2.33184 2.38242 2.39485 2.42437 Alpha virt. eigenvalues -- 2.44016 2.48138 2.60741 2.64547 2.67845 Alpha virt. eigenvalues -- 2.71216 2.77532 2.80932 2.91861 3.09955 Alpha virt. eigenvalues -- 3.22745 3.26017 3.31050 3.34486 3.37799 Alpha virt. eigenvalues -- 3.41609 3.47364 3.51726 3.53918 3.58611 Alpha virt. eigenvalues -- 3.77382 3.94028 4.19662 4.22073 4.41112 Alpha virt. eigenvalues -- 5.05134 5.37892 5.74372 6.85878 6.96289 Alpha virt. eigenvalues -- 6.99903 7.13071 7.30010 7.95593 17.33586 Alpha virt. eigenvalues -- 17.39223 17.59514 23.80988 23.97560 49.93931 Alpha virt. eigenvalues -- 189.12016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208490 0.083675 -0.006365 -0.004249 0.094600 0.019197 2 C 0.083675 5.022232 0.135883 0.037486 0.078643 -0.035926 3 O -0.006365 0.135883 8.152678 0.232383 -0.044080 0.002587 4 H -0.004249 0.037486 0.232383 0.479622 -0.018095 -0.001773 5 S 0.094600 0.078643 -0.044080 -0.018095 15.894326 0.286199 6 H 0.019197 -0.035926 0.002587 -0.001773 0.286199 0.632106 7 H -0.070087 0.492573 -0.084505 0.010813 -0.061963 -0.005375 8 H 0.408870 -0.042787 0.001065 -0.001857 0.010269 -0.000257 9 H 0.409002 -0.016942 -0.010149 0.003842 -0.017518 0.000100 10 H 0.415026 -0.034000 0.007650 -0.000446 -0.008555 0.000102 7 8 9 10 1 C -0.070087 0.408870 0.409002 0.415026 2 C 0.492573 -0.042787 -0.016942 -0.034000 3 O -0.084505 0.001065 -0.010149 0.007650 4 H 0.010813 -0.001857 0.003842 -0.000446 5 S -0.061963 0.010269 -0.017518 -0.008555 6 H -0.005375 -0.000257 0.000100 0.000102 7 H 0.610733 -0.007445 0.006708 -0.003728 8 H -0.007445 0.549572 -0.028382 -0.025672 9 H 0.006708 -0.028382 0.554603 -0.029596 10 H -0.003728 -0.025672 -0.029596 0.541793 Mulliken charges: 1 1 C -0.558159 2 C 0.279162 3 O -0.387146 4 H 0.262274 5 S -0.213827 6 H 0.103039 7 H 0.112277 8 H 0.136624 9 H 0.128332 10 H 0.137424 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155779 2 C 0.391439 3 O -0.124873 5 S -0.110788 APT charges: 1 1 C -0.028163 2 C 0.683556 3 O -0.666989 4 H 0.267910 5 S -0.242853 6 H 0.026633 7 H -0.049452 8 H 0.000016 9 H 0.001407 10 H 0.007935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018805 2 C 0.634104 3 O -0.399079 5 S -0.216219 Electronic spatial extent (au): = 413.8739 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6364 Y= -0.4614 Z= -0.2060 Tot= 0.8126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1224 YY= -34.7331 ZZ= -31.4021 XY= 3.8034 XZ= 1.6221 YZ= -0.9350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7032 YY= -1.3139 ZZ= 2.0171 XY= 3.8034 XZ= 1.6221 YZ= -0.9350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1289 YYY= 1.3020 ZZZ= -0.6022 XYY= 1.3418 XXY= 3.3008 XXZ= 0.4433 XZZ= -5.1545 YZZ= 5.0259 YYZ= -3.0145 XYZ= 3.6967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.1901 YYYY= -184.1982 ZZZZ= -63.1718 XXXY= 8.5921 XXXZ= 0.8555 YYYX= 1.7597 YYYZ= -6.7917 ZZZX= 4.1572 ZZZY= -2.1350 XXYY= -86.7455 XXZZ= -65.7768 YYZZ= -36.8721 XXYZ= 1.2073 YYXZ= 3.5471 ZZXY= -2.9251 N-N= 1.703276797668D+02 E-N=-1.650548959403D+03 KE= 5.521084281331D+02 Exact polarizability: 60.800 -0.388 49.596 0.197 -1.330 46.477 Approx polarizability: 83.692 -2.664 70.866 -0.484 -0.731 69.505 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 0.005406166 -0.004594144 0.001518097 2 6 0.000134559 -0.000013689 0.000755837 3 8 -0.000039562 0.000029134 -0.000049502 4 1 0.000006081 0.000012013 0.000023914 5 16 -0.000031190 0.000004652 0.000010172 6 1 -0.000009531 -0.000003151 -0.000011479 7 1 0.000003572 -0.000049436 -0.000702189 8 1 -0.004057071 0.000565632 0.001111054 9 1 0.000131459 -0.000133838 -0.000542911 10 1 -0.001544484 0.004182828 -0.002112995 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406166 RMS 0.001792762 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.3891224537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= -0.000022 -0.000008 0.000218 Rot= 1.000000 -0.000084 -0.000035 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320303056 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27740103D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D+01 3.39D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D+00 5.12D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.22D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.52D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 8.07D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.91D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.08D-13 9.49D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.79D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.22 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 -- -88.84752 -19.14223 -10.26562 -10.17858 -7.93447 Alpha occ. eigenvalues -- -5.89810 -5.89470 -5.88856 -1.05089 -0.79382 Alpha occ. eigenvalues -- -0.71872 -0.63045 -0.51149 -0.48603 -0.44724 Alpha occ. eigenvalues -- -0.40937 -0.39604 -0.38278 -0.33596 -0.29704 Alpha occ. eigenvalues -- -0.25238 Alpha virt. eigenvalues -- -0.01190 0.01110 0.01747 0.02429 0.03512 Alpha virt. eigenvalues -- 0.05120 0.06458 0.06870 0.07206 0.07899 Alpha virt. eigenvalues -- 0.09974 0.10627 0.12200 0.13627 0.15260 Alpha virt. eigenvalues -- 0.17151 0.18168 0.19135 0.20101 0.21449 Alpha virt. eigenvalues -- 0.22795 0.23669 0.26901 0.28255 0.30154 Alpha virt. eigenvalues -- 0.31984 0.32675 0.33666 0.35590 0.38625 Alpha virt. eigenvalues -- 0.39170 0.41591 0.44277 0.45159 0.49990 Alpha virt. eigenvalues -- 0.52024 0.54803 0.55722 0.57860 0.58869 Alpha virt. eigenvalues -- 0.60297 0.63245 0.66349 0.68897 0.73432 Alpha virt. eigenvalues -- 0.77775 0.78739 0.84163 0.85905 0.91162 Alpha virt. eigenvalues -- 0.95060 0.99925 1.00830 1.06283 1.07478 Alpha virt. eigenvalues -- 1.13198 1.14950 1.19716 1.22205 1.27334 Alpha virt. eigenvalues -- 1.33491 1.40067 1.44257 1.46980 1.48810 Alpha virt. eigenvalues -- 1.56111 1.57502 1.66035 1.70382 1.73869 Alpha virt. eigenvalues -- 1.74486 1.78354 1.80369 1.88654 1.94738 Alpha virt. eigenvalues -- 1.99407 2.01259 2.09512 2.10125 2.14896 Alpha virt. eigenvalues -- 2.16261 2.20371 2.21119 2.25167 2.27859 Alpha virt. eigenvalues -- 2.31550 2.33344 2.38399 2.39764 2.42385 Alpha virt. eigenvalues -- 2.44036 2.48341 2.60760 2.64546 2.67904 Alpha virt. eigenvalues -- 2.71283 2.77576 2.80926 2.93333 3.09975 Alpha virt. eigenvalues -- 3.22886 3.26059 3.31110 3.34508 3.37842 Alpha virt. eigenvalues -- 3.41664 3.47348 3.51688 3.54011 3.58652 Alpha virt. eigenvalues -- 3.77425 3.94112 4.20436 4.21266 4.41230 Alpha virt. eigenvalues -- 5.05152 5.38379 5.76440 6.85857 6.96189 Alpha virt. eigenvalues -- 6.99892 7.13086 7.29706 7.95578 17.33575 Alpha virt. eigenvalues -- 17.39214 17.59498 23.81047 23.97582 49.94489 Alpha virt. eigenvalues -- 189.11995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207341 0.085067 -0.006995 -0.004101 0.094821 0.019166 2 C 0.085067 5.020330 0.136198 0.037374 0.078795 -0.035858 3 O -0.006995 0.136198 8.149404 0.234683 -0.043718 0.002598 4 H -0.004101 0.037374 0.234683 0.478270 -0.018106 -0.001764 5 S 0.094821 0.078795 -0.043718 -0.018106 15.893695 0.286161 6 H 0.019166 -0.035858 0.002598 -0.001764 0.286161 0.632044 7 H -0.070060 0.492480 -0.084495 0.010780 -0.061967 -0.005364 8 H 0.408742 -0.043230 0.001004 -0.001816 0.010307 -0.000257 9 H 0.409023 -0.017110 -0.010121 0.003838 -0.017506 0.000101 10 H 0.415230 -0.033488 0.007690 -0.000462 -0.008591 0.000103 7 8 9 10 1 C -0.070060 0.408742 0.409023 0.415230 2 C 0.492480 -0.043230 -0.017110 -0.033488 3 O -0.084495 0.001004 -0.010121 0.007690 4 H 0.010780 -0.001816 0.003838 -0.000462 5 S -0.061967 0.010307 -0.017506 -0.008591 6 H -0.005364 -0.000257 0.000101 0.000103 7 H 0.610946 -0.007416 0.006712 -0.003748 8 H -0.007416 0.549927 -0.028241 -0.025648 9 H 0.006712 -0.028241 0.554572 -0.029653 10 H -0.003748 -0.025648 -0.029653 0.541152 Mulliken charges: 1 1 C -0.558234 2 C 0.279441 3 O -0.386248 4 H 0.261304 5 S -0.213891 6 H 0.103068 7 H 0.112130 8 H 0.136629 9 H 0.128385 10 H 0.137415 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155805 2 C 0.391572 3 O -0.124945 5 S -0.110822 APT charges: 1 1 C -0.028175 2 C 0.684096 3 O -0.669391 4 H 0.269437 5 S -0.242796 6 H 0.026553 7 H -0.049185 8 H -0.000905 9 H 0.001336 10 H 0.009031 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018713 2 C 0.634911 3 O -0.399954 5 S -0.216244 Electronic spatial extent (au): = 413.8001 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6320 Y= -0.4681 Z= -0.1965 Tot= 0.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1153 YY= -34.7189 ZZ= -31.4184 XY= 3.8064 XZ= 1.6126 YZ= -0.9217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6978 YY= -1.3014 ZZ= 1.9991 XY= 3.8064 XZ= 1.6126 YZ= -0.9217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1500 YYY= 1.2880 ZZZ= -0.5715 XYY= 1.3426 XXY= 3.3071 XXZ= 0.4487 XZZ= -5.1296 YZZ= 4.9863 YYZ= -3.0077 XYZ= 3.6918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3178 YYYY= -183.8974 ZZZZ= -63.1015 XXXY= 8.5367 XXXZ= 0.8540 YYYX= 1.7586 YYYZ= -6.8106 ZZZX= 4.1413 ZZZY= -2.1324 XXYY= -86.7195 XXZZ= -65.7983 YYZZ= -36.8522 XXYZ= 1.1767 YYXZ= 3.5413 ZZXY= -2.9048 N-N= 1.703891224537D+02 E-N=-1.650677628751D+03 KE= 5.521277132032D+02 Exact polarizability: 60.881 -0.350 49.448 0.157 -1.249 46.332 Approx polarizability: 83.773 -2.592 70.654 -0.535 -0.624 69.218 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 -0.000017028 0.000003862 -0.000048443 2 6 -0.000017218 0.000092407 0.000352773 3 8 -0.001003647 -0.000506135 0.010174380 4 1 0.001048927 0.000407948 -0.010303905 5 16 -0.000006679 0.000018522 -0.000020664 6 1 0.000003566 -0.000003134 0.000008514 7 1 0.000005506 -0.000024450 -0.000178994 8 1 -0.000004991 -0.000003617 0.000001697 9 1 -0.000010452 -0.000011423 0.000017017 10 1 0.000002016 0.000026020 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010303905 RMS 0.002660760 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 170.2797312197 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 152 RedAO= T EigKep= 1.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-77271/310/Gau-223912.chk" B after Tr= 0.000022 0.000008 -0.000218 Rot= 1.000000 0.000084 0.000035 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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) = -553.320307717 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27783951D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D+01 3.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 7.01D+00 5.15D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-01 6.18D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.78D-04 2.59D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 8.39D-05. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.77D-10 4.01D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.13D-13 9.54D-08. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 52.36 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 -- -88.84742 -19.14372 -10.26538 -10.17844 -7.93437 Alpha occ. eigenvalues -- -5.89800 -5.89461 -5.88847 -1.04719 -0.79290 Alpha occ. eigenvalues -- -0.71859 -0.62845 -0.51028 -0.48545 -0.44690 Alpha occ. eigenvalues -- -0.40887 -0.39586 -0.38262 -0.33552 -0.29652 Alpha occ. eigenvalues -- -0.25227 Alpha virt. eigenvalues -- -0.01223 0.01119 0.01681 0.02337 0.03498 Alpha virt. eigenvalues -- 0.05118 0.06446 0.06860 0.07201 0.07895 Alpha virt. eigenvalues -- 0.09982 0.10627 0.12176 0.13543 0.15262 Alpha virt. eigenvalues -- 0.17124 0.18184 0.18872 0.20085 0.21457 Alpha virt. eigenvalues -- 0.22787 0.23699 0.26952 0.28251 0.30071 Alpha virt. eigenvalues -- 0.31988 0.32669 0.33649 0.35585 0.38633 Alpha virt. eigenvalues -- 0.39162 0.41602 0.44242 0.45160 0.49738 Alpha virt. eigenvalues -- 0.52016 0.54531 0.55426 0.57885 0.58843 Alpha virt. eigenvalues -- 0.60297 0.63246 0.66295 0.68922 0.73442 Alpha virt. eigenvalues -- 0.77723 0.78739 0.84176 0.85889 0.91151 Alpha virt. eigenvalues -- 0.95053 0.99957 1.00828 1.06358 1.07373 Alpha virt. eigenvalues -- 1.13281 1.15079 1.19743 1.22251 1.27363 Alpha virt. eigenvalues -- 1.33423 1.39792 1.44267 1.47021 1.48880 Alpha virt. eigenvalues -- 1.55966 1.57620 1.66045 1.70278 1.73860 Alpha virt. eigenvalues -- 1.74265 1.78100 1.80311 1.88218 1.94682 Alpha virt. eigenvalues -- 1.99273 2.01146 2.08635 2.09875 2.14859 Alpha virt. eigenvalues -- 2.16313 2.20290 2.21045 2.25085 2.27781 Alpha virt. eigenvalues -- 2.31575 2.33323 2.38324 2.39577 2.42227 Alpha virt. eigenvalues -- 2.43933 2.48253 2.60754 2.64517 2.67932 Alpha virt. eigenvalues -- 2.71142 2.77427 2.80934 2.90502 3.09735 Alpha virt. eigenvalues -- 3.22808 3.26002 3.30941 3.34440 3.37789 Alpha virt. eigenvalues -- 3.41602 3.47323 3.51680 3.53858 3.58599 Alpha virt. eigenvalues -- 3.77294 3.94186 4.20451 4.21279 4.41231 Alpha virt. eigenvalues -- 5.05139 5.37400 5.72452 6.85901 6.96387 Alpha virt. eigenvalues -- 6.99935 7.13057 7.30322 7.95617 17.33590 Alpha virt. eigenvalues -- 17.39226 17.59526 23.81125 23.97601 49.93437 Alpha virt. eigenvalues -- 189.12048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208540 0.082888 -0.006367 -0.004487 0.095208 0.019185 2 C 0.082888 5.022443 0.136532 0.037563 0.077711 -0.035905 3 O -0.006367 0.136532 8.155647 0.230267 -0.044549 0.002559 4 H -0.004487 0.037563 0.230267 0.480880 -0.018021 -0.001777 5 S 0.095208 0.077711 -0.044549 -0.018021 15.895287 0.286227 6 H 0.019185 -0.035905 0.002559 -0.001777 0.286227 0.632077 7 H -0.070098 0.492778 -0.084472 0.010836 -0.061916 -0.005379 8 H 0.408784 -0.043256 0.000998 -0.001849 0.010326 -0.000257 9 H 0.409000 -0.016859 -0.010108 0.003828 -0.017627 0.000101 10 H 0.415189 -0.033432 0.007646 -0.000438 -0.008558 0.000103 7 8 9 10 1 C -0.070098 0.408784 0.409000 0.415189 2 C 0.492778 -0.043256 -0.016859 -0.033432 3 O -0.084472 0.000998 -0.010108 0.007646 4 H 0.010836 -0.001849 0.003828 -0.000438 5 S -0.061916 0.010326 -0.017627 -0.008558 6 H -0.005379 -0.000257 0.000101 0.000103 7 H 0.610524 -0.007431 0.006699 -0.003729 8 H -0.007431 0.550009 -0.028265 -0.025681 9 H 0.006699 -0.028265 0.554761 -0.029689 10 H -0.003729 -0.025681 -0.029689 0.541278 Mulliken charges: 1 1 C -0.557840 2 C 0.279538 3 O -0.388153 4 H 0.263197 5 S -0.214088 6 H 0.103066 7 H 0.112187 8 H 0.136623 9 H 0.128159 10 H 0.137312 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155747 2 C 0.391725 3 O -0.124956 5 S -0.111023 APT charges: 1 1 C -0.027977 2 C 0.681937 3 O -0.663248 4 H 0.266166 5 S -0.243193 6 H 0.026432 7 H -0.049288 8 H -0.000980 9 H 0.001224 10 H 0.008926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018806 2 C 0.632649 3 O -0.397082 5 S -0.216761 Electronic spatial extent (au): = 413.9400 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6330 Y= -0.4615 Z= -0.2118 Tot= 0.8115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1459 YY= -34.7346 ZZ= -31.3824 XY= 3.8031 XZ= 1.6220 YZ= -0.9475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7249 YY= -1.3136 ZZ= 2.0386 XY= 3.8031 XZ= 1.6220 YZ= -0.9475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1879 YYY= 1.2464 ZZZ= -0.6087 XYY= 1.3492 XXY= 3.2912 XXZ= 0.4663 XZZ= -5.1585 YZZ= 5.0478 YYZ= -3.0252 XYZ= 3.7081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5134 YYYY= -184.1111 ZZZZ= -63.1889 XXXY= 8.6005 XXXZ= 0.8033 YYYX= 1.7831 YYYZ= -6.7825 ZZZX= 4.1766 ZZZY= -2.2043 XXYY= -86.7833 XXZZ= -65.8353 YYZZ= -36.8165 XXYZ= 1.1973 YYXZ= 3.5513 ZZXY= -2.9510 N-N= 1.702797312197D+02 E-N=-1.650450069422D+03 KE= 5.520934235165D+02 Exact polarizability: 60.950 -0.389 49.539 0.195 -1.334 46.580 Approx polarizability: 83.891 -2.659 70.786 -0.526 -0.709 69.728 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 0.000016512 -0.000003249 0.000048462 2 6 0.000015933 -0.000089384 -0.000357560 3 8 0.000928452 0.000484081 -0.009455422 4 1 -0.000970335 -0.000391365 0.009588155 5 16 0.000005868 -0.000018345 0.000020931 6 1 -0.000003232 0.000002605 -0.000008752 7 1 -0.000005713 0.000025792 0.000179764 8 1 0.000004740 0.000003989 -0.000001650 9 1 0.000010252 0.000011733 -0.000016730 10 1 -0.000002477 -0.000025857 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588155 RMS 0.002474555 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 11 Difference= 6.6229238980D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 5 Difference= 4.2412489208D-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 -- 221.6846 279.3501 294.4429 Red. masses -- 1.0649 1.0739 2.0467 Frc consts -- 0.0308 0.0494 0.1045 IR Inten -- 11.5623 34.5055 11.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 -0.01 0.03 -0.16 -0.04 0.02 2 6 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.12 0.00 3 8 0.01 -0.00 -0.02 -0.02 -0.01 -0.04 0.12 -0.07 -0.01 4 1 -0.18 -0.10 -0.04 0.31 0.12 0.00 0.70 0.12 0.05 5 16 0.02 -0.01 0.03 0.00 0.02 -0.01 0.01 0.09 -0.00 6 1 -0.08 0.22 -0.32 0.15 -0.42 0.69 -0.27 0.31 -0.19 7 1 -0.01 0.01 -0.01 0.03 0.01 -0.02 -0.03 -0.14 0.01 8 1 0.06 -0.21 0.43 0.03 -0.10 0.28 -0.12 0.14 0.07 9 1 -0.41 0.35 -0.07 -0.26 0.12 0.01 -0.24 -0.06 0.02 10 1 0.29 -0.07 -0.42 0.15 -0.03 -0.15 -0.30 -0.09 0.03 4 5 6 A A A Frequencies -- 311.7543 414.0416 457.5713 Red. masses -- 1.8441 2.5147 2.6535 Frc consts -- 0.1056 0.2540 0.3273 IR Inten -- 43.2241 69.9284 7.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 -0.01 0.02 -0.09 0.00 0.06 0.16 -0.03 2 6 -0.01 0.04 0.05 -0.01 -0.05 -0.00 0.09 -0.01 0.21 3 8 0.04 0.05 -0.01 0.25 0.04 -0.00 0.01 -0.18 -0.07 4 1 0.70 0.28 0.07 -0.69 -0.40 -0.12 0.05 -0.47 -0.08 5 16 -0.11 -0.02 -0.00 -0.10 0.06 -0.01 -0.07 0.02 -0.02 6 1 -0.01 0.08 -0.29 -0.14 -0.13 0.37 0.13 -0.08 0.02 7 1 -0.08 0.04 0.04 -0.06 -0.05 -0.01 0.06 0.08 0.20 8 1 0.13 -0.30 0.02 0.00 -0.22 0.03 0.04 0.29 -0.19 9 1 0.17 0.02 -0.01 0.01 -0.12 0.00 0.22 0.52 -0.06 10 1 0.36 -0.01 -0.06 0.14 -0.04 0.01 -0.19 -0.05 -0.28 7 8 9 A A A Frequencies -- 630.7101 840.1164 901.9802 Red. masses -- 3.5713 1.3429 1.8195 Frc consts -- 0.8370 0.5584 0.8722 IR Inten -- 23.4403 4.6651 44.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.01 -0.04 -0.12 -0.04 -0.03 -0.12 0.04 2 6 0.31 -0.06 -0.24 0.06 0.02 0.04 0.13 -0.04 0.07 3 8 -0.04 -0.05 0.04 -0.00 0.04 -0.01 -0.05 0.14 -0.05 4 1 -0.14 0.27 0.04 -0.03 -0.02 -0.02 -0.03 0.08 -0.05 5 16 -0.12 0.00 0.06 -0.02 0.03 0.02 0.00 -0.02 -0.01 6 1 -0.17 0.08 -0.03 0.83 -0.17 -0.29 -0.51 0.11 0.17 7 1 0.29 -0.14 -0.23 -0.07 0.02 0.03 0.29 0.21 0.05 8 1 0.22 0.51 0.28 0.01 0.10 0.03 -0.07 -0.02 -0.21 9 1 -0.27 -0.15 0.01 -0.17 -0.07 -0.05 0.15 0.29 0.00 10 1 -0.13 0.04 0.12 -0.24 -0.22 -0.09 -0.28 -0.39 -0.31 10 11 12 A A A Frequencies -- 1025.1501 1091.3458 1134.3008 Red. masses -- 1.6391 1.6759 2.5206 Frc consts -- 1.0149 1.1760 1.9108 IR Inten -- 48.8787 68.2009 62.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.10 0.02 -0.11 0.04 -0.12 -0.09 2 6 0.04 0.11 -0.09 0.15 0.04 0.10 -0.02 0.30 0.03 3 8 0.04 -0.11 0.04 -0.04 0.03 -0.01 0.04 -0.11 0.05 4 1 -0.04 0.22 0.04 0.18 -0.43 -0.00 0.03 -0.02 0.06 5 16 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.02 -0.01 6 1 0.17 -0.03 -0.07 -0.13 0.03 0.03 -0.43 0.08 0.16 7 1 0.46 0.30 -0.09 0.22 -0.15 0.11 -0.07 0.36 0.04 8 1 -0.27 -0.45 -0.31 -0.11 -0.37 0.08 0.15 0.29 0.13 9 1 0.32 0.18 0.04 -0.11 -0.49 -0.06 -0.42 -0.20 -0.11 10 1 0.17 0.00 -0.15 0.27 0.30 0.20 -0.34 -0.21 0.01 13 14 15 A A A Frequencies -- 1234.6628 1315.0520 1408.8293 Red. masses -- 1.2288 1.3567 1.2157 Frc consts -- 1.1037 1.3823 1.4217 IR Inten -- 31.3441 25.1191 7.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 0.02 0.01 -0.09 -0.08 -0.10 -0.04 2 6 -0.11 0.02 -0.06 -0.06 -0.09 0.09 0.01 -0.01 -0.02 3 8 -0.00 0.03 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 4 1 0.22 -0.49 0.02 -0.21 0.49 -0.03 0.08 -0.19 0.02 5 16 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.07 -0.01 -0.03 0.05 -0.01 -0.02 -0.01 -0.00 0.01 7 1 0.76 -0.25 -0.03 0.55 0.47 0.07 -0.08 0.25 -0.04 8 1 0.06 0.16 -0.02 0.10 0.05 0.21 0.09 0.52 0.19 9 1 -0.07 0.07 -0.01 -0.11 -0.14 -0.07 0.32 0.37 -0.05 10 1 -0.09 -0.07 -0.01 -0.00 0.14 0.20 0.46 0.24 0.22 16 17 18 A A A Frequencies -- 1422.2984 1490.6938 1491.8690 Red. masses -- 1.2035 1.0460 1.0444 Frc consts -- 1.4344 1.3695 1.3696 IR Inten -- 46.1724 9.0301 3.9324 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.02 -0.01 -0.04 -0.03 0.03 -0.02 2 6 -0.00 -0.08 -0.06 0.02 0.00 -0.03 -0.02 0.02 -0.01 3 8 -0.01 0.02 0.05 -0.00 0.00 0.01 0.00 -0.00 0.00 4 1 0.20 -0.44 0.05 0.03 -0.09 0.01 0.01 -0.00 0.00 5 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 7 1 -0.15 0.78 -0.13 -0.06 0.01 -0.03 0.01 -0.06 -0.01 8 1 -0.01 -0.12 -0.04 0.02 -0.44 0.25 0.13 -0.02 0.60 9 1 -0.08 -0.21 0.02 0.05 0.48 -0.07 0.62 -0.27 0.06 10 1 -0.09 -0.07 -0.13 -0.45 0.09 0.52 -0.21 -0.18 -0.27 19 20 21 A A A Frequencies -- 2670.7339 3029.1520 3085.4947 Red. masses -- 1.0385 1.0361 1.0933 Frc consts -- 4.3642 5.6016 6.1328 IR Inten -- 1.0964 11.2311 1.8756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.03 -0.02 0.06 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 3 8 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 -0.01 5 16 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 0.35 0.82 0.44 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.01 0.04 0.62 8 1 -0.00 -0.00 0.00 0.48 -0.08 -0.13 0.42 -0.07 -0.10 9 1 0.00 0.00 -0.00 -0.05 0.06 0.71 0.03 -0.05 -0.52 10 1 0.00 0.00 -0.00 -0.16 0.41 -0.21 -0.13 0.33 -0.15 22 23 24 A A A Frequencies -- 3106.6192 3109.4527 3788.0503 Red. masses -- 1.0937 1.1026 1.0656 Frc consts -- 6.2191 6.2812 9.0094 IR Inten -- 22.0560 11.9911 29.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.07 -0.06 0.02 0.00 -0.00 0.00 2 6 0.00 -0.01 -0.07 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.06 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.04 0.99 5 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.01 0.06 0.77 0.00 -0.01 -0.11 -0.00 0.00 0.02 8 1 -0.39 0.06 0.09 -0.60 0.08 0.16 0.00 0.00 -0.00 9 1 -0.02 0.05 0.44 0.02 -0.02 -0.08 0.00 0.00 -0.00 10 1 0.06 -0.15 0.06 -0.24 0.65 -0.33 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.247387 399.039969 559.541965 X 0.993289 0.114357 0.017335 Y -0.114334 0.993440 -0.002263 Z -0.017480 0.000266 0.999847 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40617 0.21706 0.15479 Rotational constants (GHZ): 8.46313 4.52271 3.22539 Zero-point vibrational energy 207883.2 (Joules/Mol) 49.68528 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 318.95 401.92 423.64 448.54 595.71 (Kelvin) 658.34 907.45 1208.74 1297.75 1474.96 1570.20 1632.01 1776.40 1892.07 2026.99 2046.37 2144.78 2146.47 3842.59 4358.27 4439.34 4469.73 4473.81 5450.16 Zero-point correction= 0.079179 (Hartree/Particle) Thermal correction to Energy= 0.084767 Thermal correction to Enthalpy= 0.085711 Thermal correction to Gibbs Free Energy= 0.050858 Sum of electronic and zero-point Energies= -553.241224 Sum of electronic and thermal Energies= -553.235636 Sum of electronic and thermal Enthalpies= -553.234691 Sum of electronic and thermal Free Energies= -553.269545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.192 19.223 73.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.368 Vibrational 51.414 13.261 9.008 Vibration 1 0.648 1.808 1.945 Vibration 2 0.680 1.712 1.538 Vibration 3 0.689 1.684 1.448 Vibration 4 0.700 1.651 1.353 Vibration 5 0.778 1.440 0.912 Vibration 6 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.404626D-23 -23.392946 -53.864250 Total V=0 0.106320D+14 13.026616 29.994891 Vib (Bot) 0.191262D-35 -35.718371 -82.244588 Vib (Bot) 1 0.891642D+00 -0.049809 -0.114690 Vib (Bot) 2 0.688482D+00 -0.162108 -0.373267 Vib (Bot) 3 0.647892D+00 -0.188498 -0.434032 Vib (Bot) 4 0.605925D+00 -0.217581 -0.500999 Vib (Bot) 5 0.426009D+00 -0.370581 -0.853295 Vib (Bot) 6 0.372464D+00 -0.428915 -0.987614 Vib (V=0) 0.502564D+01 0.701192 1.614553 Vib (V=0) 1 0.152227D+01 0.182490 0.420200 Vib (V=0) 2 0.135089D+01 0.130619 0.300761 Vib (V=0) 3 0.131839D+01 0.120044 0.276412 Vib (V=0) 4 0.128559D+01 0.109101 0.251215 Vib (V=0) 5 0.115687D+01 0.063286 0.145722 Vib (V=0) 6 0.112348D+01 0.050566 0.116433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.781110D+05 4.892712 11.265886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000183 0.000000026 0.000000199 2 6 0.000000089 0.000000111 -0.000000134 3 8 -0.000000112 -0.000000213 0.000000117 4 1 -0.000000091 -0.000000227 0.000000067 5 16 -0.000000215 -0.000000099 -0.000000166 6 1 -0.000000227 -0.000000134 -0.000000175 7 1 0.000000043 -0.000000036 0.000000096 8 1 0.000000177 0.000000134 0.000000114 9 1 0.000000040 0.000000157 -0.000000066 10 1 0.000000113 0.000000282 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000282 RMS 0.000000145 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.1627964253984 1.2561199190624 -0.1041211095067 C 0.4960624529768 -0.0206164438155 0.3867026522007 O 1.1177528492280 -1.1884327157466 -0.0985824514138 H 1.0004281888409 -1.2235911492836 -1.0569217285488 S -1.3055344949435 0.0583111294442 -0.0651305656684 H -1.6440258831539 -1.0970833406431 0.5318367990594 H 0.5592192841954 -0.0940582668031 1.4709216064283 H 2.2248727206873 1.2216270101616 0.1446729420967 H 1.0651493241166 1.3569747028465 -1.1884213577054 H 0.7196157227987 2.1366399994819 0.3640278750210 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.504627 Inertia moments : X= 213.24739 , Y= 399.03997 , Z= 559.54196 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 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 8,j= 7,k= 18 - Fjik is NULL while Fijk = -0.28722458 cm^-1 WARNING: Unreliable QUARTIC force constant i= 5,j= 5,k= 6,l= 6 - Fjjii = -0.02436157 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 2,j= 21,k= 21 - Fjik = -0.62113579 cm^-1 while Fijk is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 11,j= 23 - Pji(Z) is NULL while Pij(Z) = -0.00371969 ================================================== 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) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 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 0.110650D-02 0.000000D+00 3 -0.958394D-02 -0.145808D-01 0.000000D+00 4 -0.275463D-02 0.181707D-01 0.172061D-02 0.000000D+00 5 -0.321233D-02 -0.154815D-01 0.997602D-02 -0.247716D-01 0.000000D+00 6 -0.182628D-02 -0.124190D-02 0.248495D-02 0.000000D+00 0.000000D+00 7 0.356177D-02 -0.227917D+00 0.209968D+00 -0.190391D+00 -0.104176D-01 8 -0.818764D-01 -0.436814D+00 0.249543D+00 -0.365134D+00 0.178593D+00 9 -0.366874D+00 0.273588D-01 0.435114D+00 0.651150D+00 -0.112412D+00 10 -0.163304D+00 -0.234702D+00 0.467409D+00 -0.269808D+00 0.798378D-01 11 0.404949D+00 -0.219334D+00 0.378824D+00 0.300336D+00 -0.238233D+00 12 0.433277D+00 -0.635446D-01 0.740000D-01 0.119270D+00 -0.548676D-01 13 -0.472625D-01 -0.356878D-01 -0.957336D-02 -0.395877D-01 0.933309D-01 14 0.323164D+00 0.227237D+00 0.248078D+00 -0.320618D-01 0.383324D+00 15 -0.238198D+00 0.473074D-02 -0.166128D+00 -0.774681D-01 -0.207529D+00 16 0.377671D-01 -0.190820D+00 -0.247007D+00 -0.590441D-01 -0.352179D+00 17 0.585652D-01 -0.902074D-01 -0.678619D-02 0.401977D-02 -0.397634D-01 18 0.158446D+00 0.218496D-01 -0.701253D-01 0.778938D-02 -0.134180D+00 19 -0.171628D+00 0.131957D+00 0.117983D+00 -0.166939D-01 0.237616D+00 20 0.338075D+00 0.256358D-01 0.118181D-01 -0.103805D-01 0.135059D-01 21 0.218425D+00 -0.245462D-01 0.390849D-02 -0.136632D-01 0.681961D-01 22 0.179672D+00 0.322838D-01 -0.812911D-02 -0.303101D-02 -0.191888D-01 23 -0.155624D+00 -0.810813D-01 -0.109462D-01 -0.175424D-01 -0.153157D+00 24 0.111567D+00 -0.183339D+00 -0.477360D-01 -0.192414D-01 -0.393275D+00 6 7 8 9 10 6 0.000000D+00 7 0.944293D-02 0.000000D+00 8 -0.547366D-02 0.127194D+00 0.000000D+00 9 -0.465035D-02 0.873743D-01 -0.884655D-01 0.000000D+00 10 -0.888310D-02 -0.311738D+00 0.353254D+00 -0.184868D-01 0.000000D+00 11 0.826557D-02 -0.267634D-01 0.179222D+00 0.765608D-01 -0.172241D+00 12 -0.311071D-01 0.117657D+00 -0.823703D-02 0.241867D-01 -0.419235D-01 13 0.734487D-01 0.145077D+00 -0.743706D-02 0.158737D+00 0.105271D+00 14 0.105571D-01 -0.237234D+00 -0.101577D+00 -0.219782D-01 0.163715D+00 15 -0.443991D-01 -0.240405D+00 0.243623D+00 0.187436D+00 -0.774847D-01 16 0.851765D-01 0.514836D-01 0.180027D+00 -0.725533D-01 -0.152960D+00 17 -0.181079D+00 0.110630D+00 0.146466D-02 -0.369186D-01 -0.628127D-02 18 0.590508D-01 -0.180889D+00 0.132577D+00 -0.189658D-01 -0.288914D-01 19 -0.438592D-01 -0.544115D-01 -0.106414D+00 -0.980242D-01 -0.160981D-02 20 0.255843D+00 -0.632467D-01 -0.376964D-02 -0.194016D-01 0.862371D-02 21 0.217369D+00 0.137748D+00 -0.165843D-01 0.579807D-01 0.000000D+00 22 0.172279D+00 -0.971158D-01 0.496789D-01 0.633779D-01 0.180511D-01 23 0.754541D+00 -0.775401D-01 -0.922525D-01 -0.210305D-01 0.702488D-01 24 -0.381729D+00 -0.180536D+00 -0.127215D+00 0.000000D+00 0.149281D+00 11 12 13 14 15 11 0.000000D+00 12 0.412046D-01 0.000000D+00 13 -0.301302D+00 -0.156494D+00 0.000000D+00 14 -0.637285D-01 -0.161833D-01 -0.257644D+00 0.000000D+00 15 -0.495335D-01 -0.452158D-01 0.228613D+00 0.109968D+00 0.000000D+00 16 -0.376147D-01 0.336215D-01 -0.462725D-01 0.967134D-02 -0.920820D-01 17 -0.124318D+00 -0.193035D-01 -0.333465D-01 0.111352D+00 -0.774892D-01 18 -0.800364D-01 0.305781D-01 -0.315785D+00 -0.575757D-01 -0.173657D+00 19 0.901629D-01 -0.227334D-02 0.543126D+00 0.167709D+00 0.298139D+00 20 -0.213276D-01 -0.359392D-02 0.155937D-01 -0.888943D-02 0.934509D-01 21 -0.153736D-01 -0.971966D-02 0.408236D-01 -0.647525D-01 0.238168D-01 22 -0.544146D-01 -0.800742D-01 0.703467D-02 0.720642D-02 -0.492066D-01 23 0.201104D-01 -0.129443D-01 -0.116497D+00 0.116283D+00 0.135860D+00 24 0.431080D-01 -0.110476D+00 -0.186524D+00 0.159752D+00 0.206975D+00 16 17 18 19 20 16 0.000000D+00 17 -0.301891D-01 0.000000D+00 18 0.284726D-01 0.108113D-01 0.000000D+00 19 -0.891057D-01 0.645481D-01 0.419114D-01 0.000000D+00 20 -0.425289D-01 0.642640D-01 -0.623247D-01 0.690309D-01 0.000000D+00 21 -0.131334D-01 0.540921D-01 -0.889771D-01 0.430206D-01 -0.101382D-01 22 0.000000D+00 0.490325D-02 0.173925D+00 -0.168165D+00 -0.529819D-01 23 -0.481769D-02 0.166253D+00 0.130110D+00 0.118460D+00 0.466300D-01 24 0.160419D-01 -0.246909D+00 0.155038D+00 0.823153D-01 0.332140D-01 21 22 23 24 21 0.000000D+00 22 -0.575195D-01 0.000000D+00 23 -0.138037D+00 0.110276D+00 0.000000D+00 24 -0.113873D+00 0.127530D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.151688D-02 0.000000D+00 3 -0.253838D-02 -0.294523D-01 0.000000D+00 4 -0.180039D-02 0.296866D-01 0.270659D-02 0.000000D+00 5 0.000000D+00 -0.104530D-01 -0.993952D-02 0.145511D-01 0.000000D+00 6 0.173866D-02 0.102870D-02 0.000000D+00 0.165030D-02 -0.163873D-02 7 0.945684D-02 0.296615D+00 0.571282D+00 -0.598813D+00 0.136356D+00 8 -0.441582D-01 -0.496782D+00 0.296564D-01 -0.465719D-02 -0.520672D-01 9 -0.228526D+00 0.349285D-02 0.214604D+00 0.880559D-01 0.222607D-01 10 -0.908365D-01 -0.497248D-01 -0.144231D+00 0.333147D+00 -0.597723D-01 11 0.220381D+00 -0.197031D+00 -0.397166D+00 -0.263355D+00 0.158885D+00 12 0.260319D+00 -0.536530D-01 0.534790D+00 0.555015D+00 -0.785170D-01 13 -0.994240D-02 0.199546D+00 -0.111341D+00 0.109640D+00 -0.204929D+00 14 0.201883D+00 0.691804D-01 0.127033D+00 -0.398488D-01 -0.545670D-01 15 -0.810050D-01 -0.342239D+00 0.283682D+00 0.857847D-01 0.278647D+00 16 0.185105D-01 -0.156304D+00 0.481026D-01 0.736961D-01 0.139852D+00 17 -0.227517D-01 0.906160D-01 -0.115932D+00 -0.222423D-01 -0.775163D-01 18 0.749526D-01 -0.163324D+00 0.328921D-01 -0.466421D-01 0.159471D+00 19 -0.461270D-01 0.713462D-01 0.252698D-01 0.138551D-01 -0.984969D-01 20 -0.541330D+00 -0.123701D-01 0.000000D+00 -0.271043D-01 -0.210385D-01 21 -0.454393D+00 0.441018D-01 0.208342D-01 0.720752D-01 0.408810D-01 22 -0.374813D+00 -0.599195D-01 0.292366D-01 -0.123626D-01 0.323439D-01 23 0.296319D+00 0.645640D-01 0.159305D-01 -0.228410D-01 -0.366418D+00 24 -0.164160D+00 0.857007D-01 0.422126D-01 -0.830508D-01 -0.659177D+00 6 7 8 9 10 6 0.000000D+00 7 -0.680129D-02 0.000000D+00 8 -0.350204D-02 0.236838D+00 0.000000D+00 9 -0.197175D-01 -0.196487D-01 0.884854D-01 0.000000D+00 10 0.742073D-02 -0.351448D-01 -0.303971D+00 0.290044D-01 0.000000D+00 11 -0.238128D-01 0.746688D-01 -0.821641D-01 -0.116002D-01 0.111686D+00 12 0.359813D-01 -0.336588D-01 -0.342642D-01 -0.102275D-01 -0.927282D-02 13 -0.148242D+00 -0.867803D-01 -0.595558D-01 0.836757D-01 -0.393013D-01 14 -0.516858D-01 0.498160D-01 0.163611D+00 -0.936707D-01 -0.880881D-01 15 0.776997D-01 0.111299D+00 0.696213D-02 -0.608554D-01 0.872268D-01 16 -0.204466D+00 -0.915546D-02 -0.258387D+00 -0.123369D+00 0.232694D-01 17 0.393922D+00 -0.459283D-01 -0.117887D+00 -0.743406D-02 -0.143326D-01 18 -0.121101D-02 -0.421723D-02 0.539704D-01 0.153521D+00 0.800548D-01 19 -0.497695D-01 0.516567D-01 0.174999D+00 0.000000D+00 -0.232969D-01 20 -0.659222D-01 0.143389D-01 0.607361D-01 0.106374D+00 0.637973D-01 21 -0.856053D-01 -0.243278D-01 -0.851315D-01 -0.308352D-01 -0.514657D-01 22 0.601627D-01 0.822290D-02 0.457873D-01 -0.110659D+00 -0.212060D-01 23 -0.885492D-01 0.693503D-01 0.930307D-02 -0.915949D-01 0.128334D+00 24 0.341159D-01 0.141943D+00 0.000000D+00 -0.621712D-01 0.252704D+00 11 12 13 14 15 11 0.000000D+00 12 -0.114430D+00 0.000000D+00 13 -0.923985D-01 -0.628627D-01 0.000000D+00 14 0.238724D+00 0.633115D-02 -0.164215D+00 0.000000D+00 15 0.932754D-01 0.759069D-01 0.000000D+00 -0.295447D+00 0.000000D+00 16 0.107687D+00 0.585860D-01 0.138897D-01 -0.654760D-01 0.560235D-01 17 0.551849D-01 0.121152D-01 -0.408741D-01 0.238177D-01 0.605278D-01 18 -0.128133D+00 -0.188649D+00 -0.490623D-01 0.313039D+00 -0.957461D-01 19 -0.137527D-01 0.200716D-01 0.841172D-01 -0.197103D+00 -0.985194D-01 20 -0.996382D-01 -0.980388D-02 -0.128756D+00 -0.670135D-02 0.000000D+00 21 0.747364D-01 0.141542D-01 -0.777189D-01 -0.184147D+00 0.199341D-01 22 -0.176770D-01 0.145306D-01 0.838162D-01 0.550902D-01 0.104701D+00 23 0.124478D-01 0.110994D+00 -0.187376D+00 -0.212137D+00 0.282677D-01 24 0.761711D-01 0.600556D-02 0.172489D+00 -0.142488D+00 -0.131108D+00 16 17 18 19 20 16 0.000000D+00 17 -0.319748D-02 0.000000D+00 18 0.331348D+00 0.180417D+00 0.000000D+00 19 -0.167515D+00 -0.171492D+00 0.459485D+00 0.000000D+00 20 -0.174109D-02 0.222360D+00 0.113639D-02 -0.119604D+00 0.000000D+00 21 -0.208349D+00 0.288828D-02 0.102993D+00 0.142352D+00 -0.815958D-02 22 -0.120902D+00 0.200135D+00 0.232608D-01 0.745844D-02 -0.765237D-01 23 -0.229978D+00 0.542444D+00 -0.100348D-02 -0.805284D-01 -0.137434D+00 24 0.280084D+00 -0.196696D+00 0.215739D-01 -0.123066D-01 -0.824155D-01 21 22 23 24 21 0.000000D+00 22 -0.278622D-01 0.000000D+00 23 -0.826519D-01 0.226771D+00 0.000000D+00 24 0.185818D+00 -0.840482D-01 0.231452D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.147840D-02 0.165326D-01 0.000000D+00 4 0.000000D+00 -0.164717D-01 -0.364827D-02 0.000000D+00 5 0.000000D+00 -0.277906D-01 -0.738574D-02 0.336468D-02 0.000000D+00 6 0.000000D+00 -0.145327D-02 0.217253D-02 0.000000D+00 -0.254665D-02 7 0.000000D+00 -0.171529D+00 0.448409D-01 -0.881097D-01 -0.628265D-01 8 0.110784D-01 0.524565D+00 0.827979D-01 -0.973610D-02 -0.554205D-01 9 0.546551D-01 0.174886D+00 0.360727D-01 -0.451699D-01 0.421439D-02 10 0.248797D-01 -0.687948D+00 -0.162007D+00 0.798796D-01 -0.112841D-01 11 -0.588529D-01 -0.355715D-01 -0.479622D-01 -0.330204D-01 0.291994D-01 12 -0.590877D-01 0.000000D+00 0.116709D+00 -0.781577D-01 -0.140798D+00 13 0.643568D-02 -0.471120D-02 0.124112D+00 -0.176351D+00 -0.260211D+00 14 -0.481070D-01 0.604947D-01 -0.181559D+00 0.254157D+00 0.270131D+00 15 0.320901D-01 -0.796263D-01 -0.127047D+00 0.213506D+00 0.295181D+00 16 -0.533439D-02 -0.127114D+00 0.907131D-01 -0.124584D+00 -0.112464D+00 17 -0.552072D-02 -0.918364D-02 0.978670D-01 -0.143501D+00 -0.179773D+00 18 -0.205687D-01 -0.697510D-01 -0.940356D-01 0.128048D+00 0.182405D+00 19 0.229012D-01 0.831367D-01 -0.698305D-01 0.108840D+00 0.972372D-01 20 -0.904543D-02 0.639586D-02 -0.394570D-01 0.642859D-01 0.737125D-01 21 -0.171480D-02 0.383426D-02 0.962537D-01 -0.121477D+00 -0.156541D+00 22 -0.218417D-02 -0.126689D-01 -0.570311D-01 0.863255D-01 0.110547D+00 23 0.145645D-02 0.474282D-01 -0.594990D-01 0.889253D-01 0.923403D-01 24 -0.542940D-02 0.444057D-01 -0.127323D+00 0.177858D+00 0.207782D+00 6 7 8 9 10 6 0.000000D+00 7 -0.666918D-02 0.000000D+00 8 -0.624745D-02 -0.143243D+00 0.000000D+00 9 -0.334084D-01 0.167578D+00 0.157801D-01 0.000000D+00 10 0.116271D-01 -0.426129D+00 -0.260438D+00 0.754776D-01 0.000000D+00 11 -0.472350D-01 0.606683D-01 -0.254591D-01 -0.452484D+00 -0.125601D+00 12 0.629721D-01 0.824207D-01 -0.106031D+00 0.586372D+00 0.696677D-01 13 -0.245341D+00 -0.149394D+00 -0.249713D+00 0.806594D-01 -0.129733D+00 14 -0.920323D-01 -0.306210D+00 0.140819D+00 -0.356061D-01 0.127975D+00 15 0.129693D+00 0.164891D+00 0.228645D+00 0.162612D+00 0.175902D+00 16 -0.347831D+00 0.225933D+00 -0.331939D-01 0.107651D+00 0.358253D-01 17 0.655959D+00 -0.248109D-01 -0.139789D+00 -0.434332D-01 -0.597739D-01 18 0.314653D-01 0.125566D+00 0.125897D+00 0.230131D-01 0.162803D-01 19 -0.119720D+00 -0.173150D+00 0.162180D-01 0.293038D-02 0.107768D-02 20 0.156715D-01 -0.152765D-01 0.789435D-01 0.258409D+00 0.116888D+00 21 -0.420095D-01 -0.422984D-01 0.145888D-01 0.240948D+00 0.111100D+00 22 0.212352D+00 0.153092D-01 0.100620D+00 0.231575D+00 0.950267D-01 23 0.248583D+00 0.424679D-01 -0.163460D+00 -0.861386D-01 -0.105310D+00 24 -0.151009D+00 0.139103D+00 -0.217344D+00 0.142008D+00 -0.280116D-01 11 12 13 14 15 11 0.000000D+00 12 0.487586D+00 0.000000D+00 13 0.261825D-01 -0.806793D-01 0.000000D+00 14 0.504511D-01 -0.780091D-01 -0.333598D+00 0.000000D+00 15 0.100821D+00 0.122670D+00 -0.245409D+00 0.271197D+00 0.000000D+00 16 -0.116881D+00 0.138006D+00 -0.316547D+00 0.286036D-01 -0.115589D-01 17 -0.104160D+00 -0.964586D-01 -0.157543D+00 0.179408D-01 0.547851D-01 18 0.106161D+00 -0.361417D-01 0.421573D+00 0.150551D+00 0.298759D+00 19 0.113605D+00 -0.332969D-01 0.168654D+00 0.594409D-01 0.159696D+00 20 -0.240461D+00 -0.344642D+00 0.227072D+00 -0.249859D+00 0.361700D+00 21 -0.283305D+00 -0.221882D+00 -0.142859D+00 -0.244846D+00 -0.167472D+00 22 -0.172451D+00 -0.219569D+00 0.370313D-01 0.186993D-02 0.733765D-01 23 0.236920D+00 0.153135D+00 -0.924270D-02 0.429063D-01 -0.633684D-01 24 0.267124D-01 -0.640493D-01 -0.164346D+00 -0.328621D+00 0.247420D+00 16 17 18 19 20 16 0.000000D+00 17 0.194419D-01 0.000000D+00 18 -0.303497D-01 -0.362157D-01 0.000000D+00 19 -0.650102D-01 0.567890D-01 0.713185D-01 0.000000D+00 20 -0.211006D+00 -0.802677D-01 0.277126D-01 -0.388305D-01 0.000000D+00 21 -0.753241D-01 -0.333040D+00 -0.117487D+00 0.986214D-01 -0.348619D+00 22 0.457002D+00 0.150789D+00 -0.284603D+00 0.346098D+00 0.355763D+00 23 0.281742D+00 -0.285727D+00 0.108612D+00 -0.118119D+00 0.000000D+00 24 0.148778D+00 0.894350D-01 0.527723D-01 -0.190295D+00 -0.653965D-01 21 22 23 24 21 0.000000D+00 22 -0.393543D+00 0.000000D+00 23 0.591523D-01 -0.504943D-01 0.000000D+00 24 -0.673056D-01 0.152437D+00 -0.627192D-01 0.000000D+00 270 Coriolis couplings larger than .100D-02 along the X axis 269 Coriolis couplings larger than .100D-02 along the Y axis 268 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553320D+03 : : (cm-1): -0.252111D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00111 x 3 1 -0.00958 x 3 2 -0.01458 x 4 1 -0.00275 x 4 2 0.01817 x 4 3 0.00172 x 5 1 -0.00321 x 5 2 -0.01548 x 5 3 0.00998 x 5 4 -0.02477 x 6 1 -0.00183 x 6 2 -0.00124 x 6 3 0.00248 x 7 1 0.00356 x 7 2 -0.22792 x 7 3 0.20997 x 7 4 -0.19039 x 7 5 -0.01042 x 7 6 0.00944 x 8 1 -0.08188 x 8 2 -0.43681 x 8 3 0.24954 x 8 4 -0.36513 x 8 5 0.17859 x 8 6 -0.00547 x 8 7 0.12719 x 9 1 -0.36687 x 9 2 0.02736 x 9 3 0.43511 x 9 4 0.65115 x 9 5 -0.11241 x 9 6 -0.00465 x 9 7 0.08737 x 9 8 -0.08847 x 10 1 -0.16330 x 10 2 -0.23470 x 10 3 0.46741 x 10 4 -0.26981 x 10 5 0.07984 x 10 6 -0.00888 x 10 7 -0.31174 x 10 8 0.35325 x 10 9 -0.01849 x 11 1 0.40495 x 11 2 -0.21933 x 11 3 0.37882 x 11 4 0.30034 x 11 5 -0.23823 x 11 6 0.00827 x 11 7 -0.02676 x 11 8 0.17922 x 11 9 0.07656 x 11 10 -0.17224 x 12 1 0.43328 x 12 2 -0.06354 x 12 3 0.07400 x 12 4 0.11927 x 12 5 -0.05487 x 12 6 -0.03111 x 12 7 0.11766 x 12 8 -0.00824 x 12 9 0.02419 x 12 10 -0.04192 x 12 11 0.04120 x 13 1 -0.04726 x 13 2 -0.03569 x 13 3 -0.00957 x 13 4 -0.03959 x 13 5 0.09333 x 13 6 0.07345 x 13 7 0.14508 x 13 8 -0.00744 x 13 9 0.15874 x 13 10 0.10527 x 13 11 -0.30130 x 13 12 -0.15649 x 14 1 0.32316 x 14 2 0.22724 x 14 3 0.24808 x 14 4 -0.03206 x 14 5 0.38332 x 14 6 0.01056 x 14 7 -0.23723 x 14 8 -0.10158 x 14 9 -0.02198 x 14 10 0.16372 x 14 11 -0.06373 x 14 12 -0.01618 x 14 13 -0.25764 x 15 1 -0.23820 x 15 2 0.00473 x 15 3 -0.16613 x 15 4 -0.07747 x 15 5 -0.20753 x 15 6 -0.04440 x 15 7 -0.24040 x 15 8 0.24362 x 15 9 0.18744 x 15 10 -0.07748 x 15 11 -0.04953 x 15 12 -0.04522 x 15 13 0.22861 x 15 14 0.10997 x 16 1 0.03777 x 16 2 -0.19082 x 16 3 -0.24701 x 16 4 -0.05904 x 16 5 -0.35218 x 16 6 0.08518 x 16 7 0.05148 x 16 8 0.18003 x 16 9 -0.07255 x 16 10 -0.15296 x 16 11 -0.03761 x 16 12 0.03362 x 16 13 -0.04627 x 16 14 0.00967 x 16 15 -0.09208 x 17 1 0.05857 x 17 2 -0.09021 x 17 3 -0.00679 x 17 4 0.00402 x 17 5 -0.03976 x 17 6 -0.18108 x 17 7 0.11063 x 17 8 0.00146 x 17 9 -0.03692 x 17 10 -0.00628 x 17 11 -0.12432 x 17 12 -0.01930 x 17 13 -0.03335 x 17 14 0.11135 x 17 15 -0.07749 x 17 16 -0.03019 x 18 1 0.15845 x 18 2 0.02185 x 18 3 -0.07013 x 18 4 0.00779 x 18 5 -0.13418 x 18 6 0.05905 x 18 7 -0.18089 x 18 8 0.13258 x 18 9 -0.01897 x 18 10 -0.02889 x 18 11 -0.08004 x 18 12 0.03058 x 18 13 -0.31578 x 18 14 -0.05758 x 18 15 -0.17366 x 18 16 0.02847 x 18 17 0.01081 x 19 1 -0.17163 x 19 2 0.13196 x 19 3 0.11798 x 19 4 -0.01669 x 19 5 0.23762 x 19 6 -0.04386 x 19 7 -0.05441 x 19 8 -0.10641 x 19 9 -0.09802 x 19 10 -0.00161 x 19 11 0.09016 x 19 12 -0.00227 x 19 13 0.54313 x 19 14 0.16771 x 19 15 0.29814 x 19 16 -0.08911 x 19 17 0.06455 x 19 18 0.04191 x 20 1 0.33808 x 20 2 0.02564 x 20 3 0.01182 x 20 4 -0.01038 x 20 5 0.01351 x 20 6 0.25584 x 20 7 -0.06325 x 20 8 -0.00377 x 20 9 -0.01940 x 20 10 0.00862 x 20 11 -0.02133 x 20 12 -0.00359 x 20 13 0.01559 x 20 14 -0.00889 x 20 15 0.09345 x 20 16 -0.04253 x 20 17 0.06426 x 20 18 -0.06232 x 20 19 0.06903 x 21 1 0.21843 x 21 2 -0.02455 x 21 3 0.00391 x 21 4 -0.01366 x 21 5 0.06820 x 21 6 0.21737 x 21 7 0.13775 x 21 8 -0.01658 x 21 9 0.05798 x 21 11 -0.01537 x 21 12 -0.00972 x 21 13 0.04082 x 21 14 -0.06475 x 21 15 0.02382 x 21 16 -0.01313 x 21 17 0.05409 x 21 18 -0.08898 x 21 19 0.04302 x 21 20 -0.01014 x 22 1 0.17967 x 22 2 0.03228 x 22 3 -0.00813 x 22 4 -0.00303 x 22 5 -0.01919 x 22 6 0.17228 x 22 7 -0.09712 x 22 8 0.04968 x 22 9 0.06338 x 22 10 0.01805 x 22 11 -0.05441 x 22 12 -0.08007 x 22 13 0.00703 x 22 14 0.00721 x 22 15 -0.04921 x 22 17 0.00490 x 22 18 0.17392 x 22 19 -0.16816 x 22 20 -0.05298 x 22 21 -0.05752 x 23 1 -0.15562 x 23 2 -0.08108 x 23 3 -0.01095 x 23 4 -0.01754 x 23 5 -0.15316 x 23 6 0.75454 x 23 7 -0.07754 x 23 8 -0.09225 x 23 9 -0.02103 x 23 10 0.07025 x 23 11 0.02011 x 23 12 -0.01294 x 23 13 -0.11650 x 23 14 0.11628 x 23 15 0.13586 x 23 16 -0.00482 x 23 17 0.16625 x 23 18 0.13011 x 23 19 0.11846 x 23 20 0.04663 x 23 21 -0.13804 x 23 22 0.11028 x 24 1 0.11157 x 24 2 -0.18334 x 24 3 -0.04774 x 24 4 -0.01924 x 24 5 -0.39327 x 24 6 -0.38173 x 24 7 -0.18054 x 24 8 -0.12722 x 24 10 0.14928 x 24 11 0.04311 x 24 12 -0.11048 x 24 13 -0.18652 x 24 14 0.15975 x 24 15 0.20697 x 24 16 0.01604 x 24 17 -0.24691 x 24 18 0.15504 x 24 19 0.08232 x 24 20 0.03321 x 24 21 -0.11387 x 24 22 0.12753 y 2 1 -0.00152 y 3 1 -0.00254 y 3 2 -0.02945 y 4 1 -0.00180 y 4 2 0.02969 y 4 3 0.00271 y 5 2 -0.01045 y 5 3 -0.00994 y 5 4 0.01455 y 6 1 0.00174 y 6 2 0.00103 y 6 4 0.00165 y 6 5 -0.00164 y 7 1 0.00946 y 7 2 0.29662 y 7 3 0.57128 y 7 4 -0.59881 y 7 5 0.13636 y 7 6 -0.00680 y 8 1 -0.04416 y 8 2 -0.49678 y 8 3 0.02966 y 8 4 -0.00466 y 8 5 -0.05207 y 8 6 -0.00350 y 8 7 0.23684 y 9 1 -0.22853 y 9 2 0.00349 y 9 3 0.21460 y 9 4 0.08806 y 9 5 0.02226 y 9 6 -0.01972 y 9 7 -0.01965 y 9 8 0.08849 y 10 1 -0.09084 y 10 2 -0.04972 y 10 3 -0.14423 y 10 4 0.33315 y 10 5 -0.05977 y 10 6 0.00742 y 10 7 -0.03514 y 10 8 -0.30397 y 10 9 0.02900 y 11 1 0.22038 y 11 2 -0.19703 y 11 3 -0.39717 y 11 4 -0.26336 y 11 5 0.15889 y 11 6 -0.02381 y 11 7 0.07467 y 11 8 -0.08216 y 11 9 -0.01160 y 11 10 0.11169 y 12 1 0.26032 y 12 2 -0.05365 y 12 3 0.53479 y 12 4 0.55502 y 12 5 -0.07852 y 12 6 0.03598 y 12 7 -0.03366 y 12 8 -0.03426 y 12 9 -0.01023 y 12 10 -0.00927 y 12 11 -0.11443 y 13 1 -0.00994 y 13 2 0.19955 y 13 3 -0.11134 y 13 4 0.10964 y 13 5 -0.20493 y 13 6 -0.14824 y 13 7 -0.08678 y 13 8 -0.05956 y 13 9 0.08368 y 13 10 -0.03930 y 13 11 -0.09240 y 13 12 -0.06286 y 14 1 0.20188 y 14 2 0.06918 y 14 3 0.12703 y 14 4 -0.03985 y 14 5 -0.05457 y 14 6 -0.05169 y 14 7 0.04982 y 14 8 0.16361 y 14 9 -0.09367 y 14 10 -0.08809 y 14 11 0.23872 y 14 12 0.00633 y 14 13 -0.16421 y 15 1 -0.08101 y 15 2 -0.34224 y 15 3 0.28368 y 15 4 0.08578 y 15 5 0.27865 y 15 6 0.07770 y 15 7 0.11130 y 15 8 0.00696 y 15 9 -0.06086 y 15 10 0.08723 y 15 11 0.09328 y 15 12 0.07591 y 15 14 -0.29545 y 16 1 0.01851 y 16 2 -0.15630 y 16 3 0.04810 y 16 4 0.07370 y 16 5 0.13985 y 16 6 -0.20447 y 16 7 -0.00916 y 16 8 -0.25839 y 16 9 -0.12337 y 16 10 0.02327 y 16 11 0.10769 y 16 12 0.05859 y 16 13 0.01389 y 16 14 -0.06548 y 16 15 0.05602 y 17 1 -0.02275 y 17 2 0.09062 y 17 3 -0.11593 y 17 4 -0.02224 y 17 5 -0.07752 y 17 6 0.39392 y 17 7 -0.04593 y 17 8 -0.11789 y 17 9 -0.00743 y 17 10 -0.01433 y 17 11 0.05518 y 17 12 0.01212 y 17 13 -0.04087 y 17 14 0.02382 y 17 15 0.06053 y 17 16 -0.00320 y 18 1 0.07495 y 18 2 -0.16332 y 18 3 0.03289 y 18 4 -0.04664 y 18 5 0.15947 y 18 6 -0.00121 y 18 7 -0.00422 y 18 8 0.05397 y 18 9 0.15352 y 18 10 0.08005 y 18 11 -0.12813 y 18 12 -0.18865 y 18 13 -0.04906 y 18 14 0.31304 y 18 15 -0.09575 y 18 16 0.33135 y 18 17 0.18042 y 19 1 -0.04613 y 19 2 0.07135 y 19 3 0.02527 y 19 4 0.01386 y 19 5 -0.09850 y 19 6 -0.04977 y 19 7 0.05166 y 19 8 0.17500 y 19 10 -0.02330 y 19 11 -0.01375 y 19 12 0.02007 y 19 13 0.08412 y 19 14 -0.19710 y 19 15 -0.09852 y 19 16 -0.16751 y 19 17 -0.17149 y 19 18 0.45949 y 20 1 -0.54133 y 20 2 -0.01237 y 20 4 -0.02710 y 20 5 -0.02104 y 20 6 -0.06592 y 20 7 0.01434 y 20 8 0.06074 y 20 9 0.10637 y 20 10 0.06380 y 20 11 -0.09964 y 20 12 -0.00980 y 20 13 -0.12876 y 20 14 -0.00670 y 20 16 -0.00174 y 20 17 0.22236 y 20 18 0.00114 y 20 19 -0.11960 y 21 1 -0.45439 y 21 2 0.04410 y 21 3 0.02083 y 21 4 0.07208 y 21 5 0.04088 y 21 6 -0.08561 y 21 7 -0.02433 y 21 8 -0.08513 y 21 9 -0.03084 y 21 10 -0.05147 y 21 11 0.07474 y 21 12 0.01415 y 21 13 -0.07772 y 21 14 -0.18415 y 21 15 0.01993 y 21 16 -0.20835 y 21 17 0.00289 y 21 18 0.10299 y 21 19 0.14235 y 21 20 -0.00816 y 22 1 -0.37481 y 22 2 -0.05992 y 22 3 0.02924 y 22 4 -0.01236 y 22 5 0.03234 y 22 6 0.06016 y 22 7 0.00822 y 22 8 0.04579 y 22 9 -0.11066 y 22 10 -0.02121 y 22 11 -0.01768 y 22 12 0.01453 y 22 13 0.08382 y 22 14 0.05509 y 22 15 0.10470 y 22 16 -0.12090 y 22 17 0.20013 y 22 18 0.02326 y 22 19 0.00746 y 22 20 -0.07652 y 22 21 -0.02786 y 23 1 0.29632 y 23 2 0.06456 y 23 3 0.01593 y 23 4 -0.02284 y 23 5 -0.36642 y 23 6 -0.08855 y 23 7 0.06935 y 23 8 0.00930 y 23 9 -0.09159 y 23 10 0.12833 y 23 11 0.01245 y 23 12 0.11099 y 23 13 -0.18738 y 23 14 -0.21214 y 23 15 0.02827 y 23 16 -0.22998 y 23 17 0.54244 y 23 18 -0.00100 y 23 19 -0.08053 y 23 20 -0.13743 y 23 21 -0.08265 y 23 22 0.22677 y 24 1 -0.16416 y 24 2 0.08570 y 24 3 0.04221 y 24 4 -0.08305 y 24 5 -0.65918 y 24 6 0.03412 y 24 7 0.14194 y 24 9 -0.06217 y 24 10 0.25270 y 24 11 0.07617 y 24 12 0.00601 y 24 13 0.17249 y 24 14 -0.14249 y 24 15 -0.13111 y 24 16 0.28008 y 24 17 -0.19670 y 24 18 0.02157 y 24 19 -0.01231 y 24 20 -0.08242 y 24 21 0.18582 y 24 22 -0.08405 y 24 23 0.02315 z 3 1 0.00148 z 3 2 0.01653 z 4 2 -0.01647 z 4 3 -0.00365 z 5 2 -0.02779 z 5 3 -0.00739 z 5 4 0.00336 z 6 2 -0.00145 z 6 3 0.00217 z 6 5 -0.00255 z 7 2 -0.17153 z 7 3 0.04484 z 7 4 -0.08811 z 7 5 -0.06283 z 7 6 -0.00667 z 8 1 0.01108 z 8 2 0.52457 z 8 3 0.08280 z 8 4 -0.00974 z 8 5 -0.05542 z 8 6 -0.00625 z 8 7 -0.14324 z 9 1 0.05466 z 9 2 0.17489 z 9 3 0.03607 z 9 4 -0.04517 z 9 5 0.00421 z 9 6 -0.03341 z 9 7 0.16758 z 9 8 0.01578 z 10 1 0.02488 z 10 2 -0.68795 z 10 3 -0.16201 z 10 4 0.07988 z 10 5 -0.01128 z 10 6 0.01163 z 10 7 -0.42613 z 10 8 -0.26044 z 10 9 0.07548 z 11 1 -0.05885 z 11 2 -0.03557 z 11 3 -0.04796 z 11 4 -0.03302 z 11 5 0.02920 z 11 6 -0.04724 z 11 7 0.06067 z 11 8 -0.02546 z 11 9 -0.45248 z 11 10 -0.12560 z 12 1 -0.05909 z 12 3 0.11671 z 12 4 -0.07816 z 12 5 -0.14080 z 12 6 0.06297 z 12 7 0.08242 z 12 8 -0.10603 z 12 9 0.58637 z 12 10 0.06967 z 12 11 0.48759 z 13 1 0.00644 z 13 2 -0.00471 z 13 3 0.12411 z 13 4 -0.17635 z 13 5 -0.26021 z 13 6 -0.24534 z 13 7 -0.14939 z 13 8 -0.24971 z 13 9 0.08066 z 13 10 -0.12973 z 13 11 0.02618 z 13 12 -0.08068 z 14 1 -0.04811 z 14 2 0.06049 z 14 3 -0.18156 z 14 4 0.25416 z 14 5 0.27013 z 14 6 -0.09203 z 14 7 -0.30621 z 14 8 0.14082 z 14 9 -0.03561 z 14 10 0.12798 z 14 11 0.05045 z 14 12 -0.07801 z 14 13 -0.33360 z 15 1 0.03209 z 15 2 -0.07963 z 15 3 -0.12705 z 15 4 0.21351 z 15 5 0.29518 z 15 6 0.12969 z 15 7 0.16489 z 15 8 0.22864 z 15 9 0.16261 z 15 10 0.17590 z 15 11 0.10082 z 15 12 0.12267 z 15 13 -0.24541 z 15 14 0.27120 z 16 1 -0.00533 z 16 2 -0.12711 z 16 3 0.09071 z 16 4 -0.12458 z 16 5 -0.11246 z 16 6 -0.34783 z 16 7 0.22593 z 16 8 -0.03319 z 16 9 0.10765 z 16 10 0.03583 z 16 11 -0.11688 z 16 12 0.13801 z 16 13 -0.31655 z 16 14 0.02860 z 16 15 -0.01156 z 17 1 -0.00552 z 17 2 -0.00918 z 17 3 0.09787 z 17 4 -0.14350 z 17 5 -0.17977 z 17 6 0.65596 z 17 7 -0.02481 z 17 8 -0.13979 z 17 9 -0.04343 z 17 10 -0.05977 z 17 11 -0.10416 z 17 12 -0.09646 z 17 13 -0.15754 z 17 14 0.01794 z 17 15 0.05479 z 17 16 0.01944 z 18 1 -0.02057 z 18 2 -0.06975 z 18 3 -0.09404 z 18 4 0.12805 z 18 5 0.18240 z 18 6 0.03147 z 18 7 0.12557 z 18 8 0.12590 z 18 9 0.02301 z 18 10 0.01628 z 18 11 0.10616 z 18 12 -0.03614 z 18 13 0.42157 z 18 14 0.15055 z 18 15 0.29876 z 18 16 -0.03035 z 18 17 -0.03622 z 19 1 0.02290 z 19 2 0.08314 z 19 3 -0.06983 z 19 4 0.10884 z 19 5 0.09724 z 19 6 -0.11972 z 19 7 -0.17315 z 19 8 0.01622 z 19 9 0.00293 z 19 10 0.00108 z 19 11 0.11361 z 19 12 -0.03330 z 19 13 0.16865 z 19 14 0.05944 z 19 15 0.15970 z 19 16 -0.06501 z 19 17 0.05679 z 19 18 0.07132 z 20 1 -0.00905 z 20 2 0.00640 z 20 3 -0.03946 z 20 4 0.06429 z 20 5 0.07371 z 20 6 0.01567 z 20 7 -0.01528 z 20 8 0.07894 z 20 9 0.25841 z 20 10 0.11689 z 20 11 -0.24046 z 20 12 -0.34464 z 20 13 0.22707 z 20 14 -0.24986 z 20 15 0.36170 z 20 16 -0.21101 z 20 17 -0.08027 z 20 18 0.02771 z 20 19 -0.03883 z 21 1 -0.00171 z 21 2 0.00383 z 21 3 0.09625 z 21 4 -0.12148 z 21 5 -0.15654 z 21 6 -0.04201 z 21 7 -0.04230 z 21 8 0.01459 z 21 9 0.24095 z 21 10 0.11110 z 21 11 -0.28330 z 21 12 -0.22188 z 21 13 -0.14286 z 21 14 -0.24485 z 21 15 -0.16747 z 21 16 -0.07532 z 21 17 -0.33304 z 21 18 -0.11749 z 21 19 0.09862 z 21 20 -0.34862 z 22 1 -0.00218 z 22 2 -0.01267 z 22 3 -0.05703 z 22 4 0.08633 z 22 5 0.11055 z 22 6 0.21235 z 22 7 0.01531 z 22 8 0.10062 z 22 9 0.23158 z 22 10 0.09503 z 22 11 -0.17245 z 22 12 -0.21957 z 22 13 0.03703 z 22 14 0.00187 z 22 15 0.07338 z 22 16 0.45700 z 22 17 0.15079 z 22 18 -0.28460 z 22 19 0.34610 z 22 20 0.35576 z 22 21 -0.39354 z 23 1 0.00146 z 23 2 0.04743 z 23 3 -0.05950 z 23 4 0.08893 z 23 5 0.09234 z 23 6 0.24858 z 23 7 0.04247 z 23 8 -0.16346 z 23 9 -0.08614 z 23 10 -0.10531 z 23 11 0.23692 z 23 12 0.15313 z 23 13 -0.00924 z 23 14 0.04291 z 23 15 -0.06337 z 23 16 0.28174 z 23 17 -0.28573 z 23 18 0.10861 z 23 19 -0.11812 z 23 21 0.05915 z 23 22 -0.05049 z 24 1 -0.00543 z 24 2 0.04441 z 24 3 -0.12732 z 24 4 0.17786 z 24 5 0.20778 z 24 6 -0.15101 z 24 7 0.13910 z 24 8 -0.21734 z 24 9 0.14201 z 24 10 -0.02801 z 24 11 0.02671 z 24 12 -0.06405 z 24 13 -0.16435 z 24 14 -0.32862 z 24 15 0.24742 z 24 16 0.14878 z 24 17 0.08944 z 24 18 0.05277 z 24 19 -0.19029 z 24 20 -0.06540 z 24 21 -0.06731 z 24 22 0.15244 z 24 23 -0.06272 Num. of Coriolis couplings larger than 0.100D-02: 807 over 900 ........................................................ : 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 3788.05034 8.45438 0.54303 2 2 3109.45267 5.69663 0.36590 3 3 3106.61921 5.68625 0.36523 4 4 3085.49469 5.60919 0.36028 5 5 3029.15201 5.40620 0.34724 6 6 2670.73386 4.20254 0.26993 7 7 1491.86897 1.31133 0.08423 8 8 1490.69378 1.30926 0.08409 9 9 1422.29835 1.19188 0.07655 10 10 1408.82928 1.16941 0.07511 11 11 1315.05203 1.01891 0.06545 12 12 1234.66281 0.89815 0.05769 13 13 1134.30078 0.75807 0.04869 14 14 1091.34582 0.70174 0.04507 15 15 1025.15007 0.61919 0.03977 16 16 901.98022 0.47934 0.03079 17 17 840.11635 0.41584 0.02671 18 18 630.71011 0.23437 0.01505 19 19 457.57132 0.12336 0.00792 20 20 414.04162 0.10100 0.00649 21 21 311.75425 0.05726 0.00368 22 22 294.44285 0.05108 0.00328 23 23 279.35007 0.04598 0.00295 24 24 221.68458 0.02895 0.00186 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : 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 2575.41033 60.92661 2.07085 2 1 1 11.04771 0.23679 0.00805 2 2 1 -1.54235 -0.02995 -0.00102 2 2 2 387.49311 6.81753 0.23172 3 1 1 -45.80909 -0.98141 -0.03336 3 2 1 3.20041 0.06212 0.00211 3 2 2 -534.39735 -9.39787 -0.31943 3 3 1 -20.42409 -0.39626 -0.01347 3 3 2 -67.57744 -1.18787 -0.04037 3 3 3 -880.96067 -15.47838 -0.52610 4 1 1 -38.60045 -0.82415 -0.02801 4 2 1 0.97094 0.01878 0.00064 4 2 2 769.37154 13.48402 0.45831 4 3 1 -15.06091 -0.29121 -0.00990 4 3 2 259.95491 4.55390 0.15478 4 3 3 -789.62977 -13.82646 -0.46995 4 4 1 -13.80725 -0.26606 -0.00904 4 4 2 20.36910 0.35561 0.01209 4 4 3 -533.13817 -9.30348 -0.31622 4 4 4 -506.46357 -8.80790 -0.29937 5 1 1 8.07413 0.17081 0.00581 5 2 1 -1.09542 -0.02100 -0.00071 5 2 2 935.52968 16.24572 0.55218 5 3 1 0.23380 0.00448 0.00015 5 3 2 60.55814 1.05113 0.03573 5 3 3 512.78530 8.89654 0.30239 5 4 1 1.64083 0.03133 0.00106 5 4 2 68.72462 1.18881 0.04041 5 4 3 -520.17785 -8.99406 -0.30570 5 4 4 744.54973 12.82969 0.43607 5 5 1 -1.83719 -0.03476 -0.00118 5 5 2 -40.88557 -0.70076 -0.02382 5 5 3 168.95824 2.89455 0.09838 5 5 4 -152.30902 -2.60044 -0.08839 5 5 5 1100.76771 18.62148 0.63293 6 1 1 1.09533 0.02176 0.00074 6 2 2 -1.13458 -0.01850 -0.00063 6 3 1 0.12681 0.00228 0.00008 6 3 2 -1.52386 -0.02484 -0.00084 6 3 3 7.46693 0.12164 0.00413 6 4 1 0.11221 0.00201 0.00007 6 4 2 -0.70016 -0.01137 -0.00039 6 4 3 8.30063 0.13476 0.00458 6 4 4 3.91996 0.06342 0.00216 6 5 2 0.94440 0.01520 0.00052 6 5 3 -1.00854 -0.01622 -0.00055 6 5 4 0.37312 0.00598 0.00020 6 5 5 -2.47883 -0.03937 -0.00134 6 6 1 0.39143 0.00653 0.00022 6 6 2 1.99379 0.03013 0.00102 6 6 3 -8.46200 -0.12782 -0.00434 6 6 4 -5.69050 -0.08566 -0.00291 6 6 5 -2.42889 -0.03623 -0.00123 6 6 6 -1628.58610 -22.80834 -0.77524 7 1 1 1.49456 0.02219 0.00075 7 2 1 0.19666 0.00265 0.00009 7 2 2 47.49802 0.57884 0.01967 7 3 1 -0.37009 -0.00498 -0.00017 7 3 2 -39.74311 -0.48412 -0.01645 7 3 3 -33.95620 -0.41344 -0.01405 7 4 1 -0.09535 -0.00128 -0.00004 7 4 2 58.28745 0.70759 0.02405 7 4 3 26.24326 0.31844 0.01082 7 4 4 -29.62491 -0.35825 -0.01218 7 5 1 -0.31154 -0.00414 -0.00014 7 5 2 -16.30232 -0.19609 -0.00666 7 5 3 -6.29038 -0.07563 -0.00257 7 5 4 5.16193 0.06185 0.00210 7 5 5 -1.02259 -0.01214 -0.00041 7 6 3 0.10626 0.00120 0.00004 7 6 6 -1.16262 -0.01217 -0.00041 7 7 1 1.88246 0.01754 0.00060 7 7 2 53.55094 0.45204 0.01536 7 7 3 -10.31403 -0.08702 -0.00296 7 7 4 14.32636 0.12047 0.00409 7 7 5 -125.80011 -1.04812 -0.03562 7 7 6 -0.31130 -0.00244 -0.00008 7 7 7 69.09528 0.40400 0.01373 8 1 1 -12.67701 -0.18813 -0.00639 8 2 2 -62.75889 -0.76452 -0.02599 8 3 1 0.64642 0.00869 0.00030 8 3 2 -36.97614 -0.45023 -0.01530 8 3 3 26.90435 0.32745 0.01113 8 4 1 0.52316 0.00701 0.00024 8 4 2 34.58700 0.41971 0.01427 8 4 3 -33.75681 -0.40945 -0.01392 8 4 4 51.82634 0.62648 0.02129 8 5 1 -0.14340 -0.00190 -0.00006 8 5 2 -8.63458 -0.10382 -0.00353 8 5 3 6.72822 0.08086 0.00275 8 5 4 -9.88192 -0.11836 -0.00402 8 5 5 1.13691 0.01349 0.00046 8 6 2 0.25636 0.00289 0.00010 8 6 3 -0.25730 -0.00290 -0.00010 8 6 4 0.20380 0.00229 0.00008 8 6 5 0.20419 0.00228 0.00008 8 6 6 -1.34480 -0.01407 -0.00048 8 7 1 0.85777 0.00799 0.00027 8 7 2 -45.54961 -0.38435 -0.01306 8 7 3 -32.12948 -0.27098 -0.00921 8 7 4 32.57666 0.27382 0.00931 8 7 5 -6.11452 -0.05092 -0.00173 8 7 6 0.17555 0.00137 0.00005 8 7 7 -33.61316 -0.19646 -0.00668 8 8 1 -4.49500 -0.04185 -0.00142 8 8 2 -58.03672 -0.48952 -0.01664 8 8 3 24.45988 0.20622 0.00701 8 8 4 -45.59156 -0.38306 -0.01302 8 8 5 -107.82860 -0.89768 -0.03051 8 8 7 -65.72184 -0.38397 -0.01305 8 8 8 26.37134 0.15401 0.00523 9 1 1 -51.56467 -0.74748 -0.02541 9 2 1 -0.44869 -0.00589 -0.00020 9 2 2 -14.04762 -0.16715 -0.00568 9 3 1 1.43787 0.01888 0.00064 9 3 2 5.15919 0.06136 0.00209 9 3 3 -4.04812 -0.04813 -0.00164 9 4 1 2.05495 0.02688 0.00091 9 4 2 -8.76999 -0.10395 -0.00353 9 4 3 11.67751 0.13835 0.00470 9 4 4 -10.00110 -0.11809 -0.00401 9 5 1 -0.68559 -0.00889 -0.00030 9 5 2 1.81374 0.02130 0.00072 9 5 3 -7.29374 -0.08562 -0.00291 9 5 4 8.60610 0.10068 0.00342 9 5 5 9.55453 0.11075 0.00376 9 6 3 0.20732 0.00229 0.00008 9 6 4 0.32822 0.00361 0.00012 9 6 5 0.10871 0.00118 0.00004 9 6 6 5.85445 0.05983 0.00203 9 7 1 2.31020 0.02102 0.00071 9 7 2 12.91741 0.10647 0.00362 9 7 3 18.30512 0.15080 0.00513 9 7 4 17.78957 0.14606 0.00496 9 7 5 4.60888 0.03749 0.00127 9 7 6 -0.19740 -0.00151 -0.00005 9 7 7 0.47697 0.00272 0.00009 9 8 1 -29.03176 -0.26400 -0.00897 9 8 2 10.48184 0.08636 0.00294 9 8 3 24.22600 0.19950 0.00678 9 8 4 -17.14150 -0.14068 -0.00478 9 8 5 17.89562 0.14552 0.00495 9 8 6 -0.17678 -0.00135 -0.00005 9 8 7 4.16709 0.02378 0.00081 9 8 8 12.29556 0.07014 0.00238 9 9 1 -136.36462 -1.21126 -0.04117 9 9 2 -22.99929 -0.18509 -0.00629 9 9 3 165.37809 1.33030 0.04522 9 9 4 132.15593 1.05944 0.03601 9 9 5 -38.22035 -0.30359 -0.01032 9 9 6 -0.73538 -0.00548 -0.00019 9 9 7 1.88271 0.01049 0.00036 9 9 8 9.46935 0.05276 0.00179 9 9 9 90.26974 0.49132 0.01670 10 1 1 -22.33873 -0.32229 -0.01095 10 2 1 -0.46022 -0.00602 -0.00020 10 2 2 73.45110 0.86986 0.02957 10 3 1 0.67243 0.00879 0.00030 10 3 2 11.50693 0.13621 0.00463 10 3 3 17.95509 0.21244 0.00722 10 4 1 0.95668 0.01246 0.00042 10 4 2 -0.47090 -0.00556 -0.00019 10 4 3 -29.46953 -0.34749 -0.01181 10 4 4 29.45808 0.34617 0.01177 10 5 1 0.24032 0.00310 0.00011 10 5 2 -3.92990 -0.04594 -0.00156 10 5 3 6.42877 0.07511 0.00255 10 5 4 -9.01010 -0.10491 -0.00357 10 5 5 -20.77690 -0.23970 -0.00815 10 6 3 0.28080 0.00308 0.00010 10 6 5 -0.18524 -0.00201 -0.00007 10 6 6 2.35055 0.02391 0.00081 10 7 1 0.76295 0.00691 0.00023 10 7 2 -54.99640 -0.45114 -0.01533 10 7 3 13.94470 0.11434 0.00389 10 7 4 -13.85240 -0.11319 -0.00385 10 7 5 11.16573 0.09040 0.00307 10 7 6 0.26725 0.00203 0.00007 10 7 7 -14.43430 -0.08201 -0.00279 10 8 1 -11.33658 -0.10260 -0.00349 10 8 2 -7.98560 -0.06548 -0.00223 10 8 3 -39.58138 -0.32441 -0.01103 10 8 4 51.52235 0.42084 0.01430 10 8 5 -14.00029 -0.11331 -0.00385 10 8 6 0.25732 0.00196 0.00007 10 8 7 6.25112 0.03550 0.00121 10 8 8 -21.92407 -0.12447 -0.00423 10 9 1 -60.54927 -0.53528 -0.01819 10 9 2 -3.55559 -0.02848 -0.00097 10 9 3 46.63451 0.37335 0.01269 10 9 4 42.77554 0.34129 0.01160 10 9 5 77.24640 0.61066 0.02076 10 9 6 -0.14964 -0.00111 -0.00004 10 9 7 -2.55185 -0.01416 -0.00048 10 9 8 7.42841 0.04120 0.00140 10 9 9 10.84837 0.05877 0.00200 10 10 1 -24.34217 -0.21417 -0.00728 10 10 2 -12.30215 -0.09807 -0.00333 10 10 3 41.57818 0.33129 0.01126 10 10 4 -37.15972 -0.29507 -0.01003 10 10 5 -212.98869 -1.67576 -0.05696 10 10 6 -0.30494 -0.00225 -0.00008 10 10 7 2.43048 0.01342 0.00046 10 10 8 -1.37503 -0.00759 -0.00026 10 10 9 50.73491 0.27353 0.00930 10 10 10 -91.04599 -0.48852 -0.01660 11 1 1 45.51366 0.63440 0.02156 11 2 1 0.19005 0.00240 0.00008 11 2 2 -17.52313 -0.20050 -0.00681 11 3 1 -0.76050 -0.00960 -0.00033 11 3 2 -8.34669 -0.09546 -0.00324 11 3 3 25.56841 0.29228 0.00993 11 4 1 -2.11899 -0.02666 -0.00091 11 4 2 2.82247 0.03217 0.00109 11 4 3 -6.65781 -0.07585 -0.00258 11 4 4 33.19391 0.37687 0.01281 11 5 1 1.23564 0.01540 0.00052 11 5 2 -2.46665 -0.02786 -0.00095 11 5 3 13.57747 0.15326 0.00521 11 5 4 -21.71924 -0.24433 -0.00830 11 5 5 15.95417 0.17783 0.00604 11 6 1 0.14003 0.00164 0.00006 11 6 3 0.58900 0.00624 0.00021 11 6 4 0.70269 0.00742 0.00025 11 6 6 1.39847 0.01374 0.00047 11 7 2 -58.94293 -0.46714 -0.01588 11 7 3 -19.77463 -0.15665 -0.00532 11 7 4 28.66510 0.22630 0.00769 11 7 5 5.52398 0.04321 0.00147 11 7 6 0.27590 0.00203 0.00007 11 7 7 -15.43682 -0.08474 -0.00288 11 8 1 28.97337 0.25334 0.00861 11 8 2 -29.60401 -0.23453 -0.00797 11 8 3 21.45169 0.16987 0.00577 11 8 4 -57.41362 -0.45309 -0.01540 11 8 5 -15.14149 -0.11839 -0.00402 11 8 7 -11.09442 -0.06088 -0.00207 11 8 8 5.84304 0.03205 0.00109 11 9 1 160.92054 1.37443 0.04672 11 9 2 -3.05183 -0.02362 -0.00080 11 9 3 83.51568 0.64598 0.02196 11 9 4 98.61809 0.76019 0.02584 11 9 5 -8.51621 -0.06504 -0.00221 11 9 6 -0.34856 -0.00250 -0.00008 11 9 7 3.71911 0.01993 0.00068 11 9 8 -9.43273 -0.05054 -0.00172 11 9 9 -35.94890 -0.18814 -0.00639 11 10 1 66.85959 0.56834 0.01932 11 10 2 -10.06774 -0.07754 -0.00264 11 10 3 55.00479 0.42343 0.01439 11 10 4 -36.43039 -0.27949 -0.00950 11 10 7 1.72428 0.00920 0.00031 11 10 8 -5.81431 -0.03100 -0.00105 11 10 9 -20.17272 -0.10507 -0.00357 11 10 10 -11.95373 -0.06197 -0.00211 11 11 1 -151.30338 -1.24261 -0.04224 11 11 2 -28.28070 -0.21043 -0.00715 11 11 3 194.52292 1.44675 0.04917 11 11 4 116.38430 0.86265 0.02932 11 11 5 -40.53995 -0.29773 -0.01012 11 11 6 -1.61826 -0.01116 -0.00038 11 11 7 -7.19381 -0.03708 -0.00126 11 11 8 19.16533 0.09874 0.00336 11 11 9 32.30656 0.16258 0.00553 11 11 10 17.59041 0.08810 0.00299 11 11 11 -57.61939 -0.27882 -0.00948 12 1 1 44.53318 0.60147 0.02044 12 2 1 0.51407 0.00629 0.00021 12 2 2 -12.67627 -0.14054 -0.00478 12 3 1 -1.68979 -0.02067 -0.00070 12 3 2 15.95744 0.17683 0.00601 12 3 3 -22.09649 -0.24475 -0.00832 12 4 1 -2.55471 -0.03114 -0.00106 12 4 2 -13.25762 -0.14641 -0.00498 12 4 3 -27.65950 -0.30532 -0.01038 12 4 4 -14.10086 -0.15512 -0.00527 12 5 1 0.65565 0.00792 0.00027 12 5 2 -11.75639 -0.12864 -0.00437 12 5 3 3.17476 0.03472 0.00118 12 5 4 -3.15488 -0.03439 -0.00117 12 5 5 1.46643 0.01584 0.00054 12 6 3 -0.30256 -0.00311 -0.00011 12 6 4 -0.13503 -0.00138 -0.00005 12 6 5 -0.21040 -0.00213 -0.00007 12 6 6 2.15708 0.02054 0.00070 12 7 2 -23.16151 -0.17786 -0.00605 12 7 3 30.70913 0.23572 0.00801 12 7 4 -10.40776 -0.07962 -0.00271 12 7 5 18.99323 0.14396 0.00489 12 7 6 -0.31039 -0.00221 -0.00008 12 7 7 -5.10616 -0.02716 -0.00092 12 8 1 37.20437 0.31522 0.01071 12 8 2 26.63100 0.20443 0.00695 12 8 3 33.33068 0.25574 0.00869 12 8 4 5.42510 0.04148 0.00141 12 8 5 3.63532 0.02754 0.00094 12 8 6 -0.39763 -0.00283 -0.00010 12 8 7 4.37152 0.02324 0.00079 12 8 8 5.22079 0.02775 0.00094 12 9 1 188.48243 1.55986 0.05302 12 9 2 4.66128 0.03495 0.00119 12 9 3 87.49568 0.65575 0.02229 12 9 4 69.39324 0.51831 0.01762 12 9 5 -3.81074 -0.02820 -0.00096 12 9 6 -1.03536 -0.00719 -0.00024 12 9 7 4.88212 0.02536 0.00086 12 9 8 -4.05766 -0.02107 -0.00072 12 9 9 -25.26374 -0.12811 -0.00435 12 10 1 80.59928 0.66386 0.02256 12 10 2 -56.85987 -0.42431 -0.01442 12 10 3 28.54675 0.21293 0.00724 12 10 4 30.52541 0.22692 0.00771 12 10 5 -6.12590 -0.04512 -0.00153 12 10 6 -0.19773 -0.00137 -0.00005 12 10 7 -1.63742 -0.00846 -0.00029 12 10 8 -6.60319 -0.03412 -0.00116 12 10 9 1.20441 0.00608 0.00021 12 10 10 -7.41807 -0.03726 -0.00127 12 11 1 -194.04175 -1.54414 -0.05248 12 11 2 17.18520 0.12390 0.00421 12 11 3 -100.85113 -0.72679 -0.02470 12 11 4 -84.49865 -0.60687 -0.02063 12 11 5 4.03965 0.02875 0.00098 12 11 6 1.19763 0.00800 0.00027 12 11 7 3.46925 0.01733 0.00059 12 11 8 13.97909 0.06978 0.00237 12 11 9 21.39687 0.10433 0.00355 12 11 10 13.74236 0.06669 0.00227 12 11 11 -41.06769 -0.19255 -0.00654 12 12 1 -202.42014 -1.56080 -0.05305 12 12 2 -36.91329 -0.25788 -0.00877 12 12 3 265.14894 1.85148 0.06293 12 12 4 203.33996 1.41505 0.04810 12 12 5 -25.47253 -0.17564 -0.00597 12 12 6 -1.95207 -0.01264 -0.00043 12 12 7 -1.81757 -0.00880 -0.00030 12 12 8 5.47259 0.02647 0.00090 12 12 9 45.67764 0.21582 0.00734 12 12 10 25.91282 0.12185 0.00414 12 12 11 -43.55736 -0.19789 -0.00673 12 12 12 -29.63378 -0.13045 -0.00443 13 1 1 -5.32142 -0.06889 -0.00234 13 2 1 0.21260 0.00249 0.00008 13 2 2 7.31548 0.07774 0.00264 13 3 1 -1.73590 -0.02035 -0.00069 13 3 2 15.19206 0.16136 0.00548 13 3 3 15.23375 0.16173 0.00550 13 4 1 -1.77337 -0.02072 -0.00070 13 4 2 -22.97080 -0.24315 -0.00826 13 4 3 4.13473 0.04375 0.00149 13 4 4 2.81880 0.02972 0.00101 13 5 1 0.16122 0.00187 0.00006 13 5 2 -12.60310 -0.13218 -0.00449 13 5 3 -7.38757 -0.07745 -0.00263 13 5 4 8.05947 0.08420 0.00286 13 5 5 0.36968 0.00383 0.00013 13 6 3 -0.65796 -0.00648 -0.00022 13 6 4 -0.40775 -0.00400 -0.00014 13 6 5 0.69610 0.00677 0.00023 13 6 6 10.25036 0.09356 0.00318 13 7 2 12.45116 0.09165 0.00312 13 7 3 50.87746 0.37431 0.01272 13 7 4 -58.44135 -0.42850 -0.01456 13 7 5 24.07149 0.17488 0.00594 13 7 6 0.43892 0.00299 0.00010 13 8 1 -6.51264 -0.05289 -0.00180 13 8 2 69.59621 0.51206 0.01740 13 8 3 0.73460 0.00540 0.00018 13 8 4 12.31486 0.09026 0.00307 13 8 5 6.16092 0.04474 0.00152 13 8 6 0.33526 0.00229 0.00008 13 8 7 8.76311 0.04466 0.00152 13 8 8 2.48601 0.01266 0.00043 13 9 1 -33.43285 -0.26520 -0.00901 13 9 2 22.44778 0.16133 0.00548 13 9 3 27.59188 0.19821 0.00674 13 9 4 -7.24566 -0.05187 -0.00176 13 9 5 2.10811 0.01495 0.00051 13 9 6 1.22425 0.00815 0.00028 13 9 7 4.10082 0.02041 0.00069 13 9 8 -3.26440 -0.01624 -0.00055 13 9 9 -21.53753 -0.10469 -0.00356 13 10 1 -14.02278 -0.11071 -0.00376 13 10 2 -93.94388 -0.67196 -0.02284 13 10 3 -51.49396 -0.36815 -0.01251 13 10 4 52.71668 0.37561 0.01277 13 10 5 -7.91097 -0.05585 -0.00190 13 10 6 -0.62752 -0.00416 -0.00014 13 10 7 -5.15141 -0.02552 -0.00087 13 10 8 -0.45597 -0.00226 -0.00008 13 10 9 -23.04249 -0.11147 -0.00379 13 10 10 19.22412 0.09256 0.00315 13 11 1 32.25869 0.24605 0.00836 13 11 2 -5.00255 -0.03457 -0.00118 13 11 3 5.59737 0.03866 0.00131 13 11 4 18.17476 0.12511 0.00425 13 11 5 26.21753 0.17882 0.00608 13 11 6 2.40138 0.01538 0.00052 13 11 7 16.72889 0.08008 0.00272 13 11 8 -6.42621 -0.03075 -0.00105 13 11 9 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29.51946 0.05969 0.00203 23 19 4 -32.71699 -0.06593 -0.00224 23 19 5 -22.94082 -0.04580 -0.00156 23 19 6 -98.80069 -0.18523 -0.00630 23 19 7 18.38791 0.02577 0.00088 23 19 8 24.39178 0.03416 0.00116 23 19 9 -7.87068 -0.01077 -0.00037 23 19 10 -6.06024 -0.00825 -0.00028 23 19 11 11.21327 0.01475 0.00050 23 19 12 10.79238 0.01376 0.00047 23 19 13 22.89934 0.02798 0.00095 23 19 14 5.30096 0.00635 0.00022 23 19 15 -23.37174 -0.02715 -0.00092 23 19 16 13.21201 0.01439 0.00049 23 19 17 -19.61538 -0.02063 -0.00070 23 19 18 -6.76127 -0.00616 -0.00021 23 20 1 890.23598 1.89080 0.06427 23 20 2 -2.00736 -0.00386 -0.00013 23 20 3 13.60730 0.02617 0.00089 23 20 4 -30.77309 -0.05899 -0.00200 23 20 5 -21.30144 -0.04046 -0.00138 23 20 6 350.85426 0.62571 0.02127 23 20 7 2.87663 0.00383 0.00013 23 20 8 3.05427 0.00407 0.00014 23 20 9 -73.27845 -0.09537 -0.00324 23 20 10 -23.99238 -0.03108 -0.00106 23 20 11 48.34902 0.06051 0.00206 23 20 12 46.12523 0.05593 0.00190 23 20 13 4.91702 0.00571 0.00019 23 20 14 18.66793 0.02128 0.00072 23 20 15 -9.19707 -0.01016 -0.00035 23 20 16 -21.22494 -0.02200 -0.00075 23 20 17 19.16910 0.01917 0.00065 23 20 18 19.31136 0.01674 0.00057 23 20 19 7.97421 0.00589 0.00020 23 20 20 20.67911 0.01452 0.00049 23 21 1 814.45421 1.50104 0.05102 23 21 2 36.65607 0.06121 0.00208 23 21 3 -36.43135 -0.06080 -0.00207 23 21 4 49.48910 0.08232 0.00280 23 21 5 84.91055 0.13994 0.00476 23 21 6 325.47093 0.50367 0.01712 23 21 7 6.74833 0.00781 0.00027 23 21 8 -16.43670 -0.01900 -0.00065 23 21 9 -32.94733 -0.03721 -0.00126 23 21 10 -27.90768 -0.03137 -0.00107 23 21 11 32.13865 0.03490 0.00119 23 21 12 15.33255 0.01613 0.00055 23 21 13 -2.12425 -0.00214 -0.00007 23 21 14 -5.38581 -0.00533 -0.00018 23 21 15 -1.19623 -0.00115 -0.00004 23 21 16 -3.83967 -0.00345 -0.00012 23 21 17 -2.08039 -0.00181 -0.00006 23 21 18 5.96859 0.00449 0.00015 23 21 19 4.71391 0.00302 0.00010 23 21 20 25.16423 0.01533 0.00052 23 21 21 27.54052 0.01456 0.00049 23 22 1 692.99299 1.24122 0.04219 23 22 2 -36.52581 -0.05927 -0.00201 23 22 3 26.32879 0.04271 0.00145 23 22 4 -41.52511 -0.06713 -0.00228 23 22 6 368.31714 0.55392 0.01883 23 22 7 -6.73482 -0.00757 -0.00026 23 22 8 17.40450 0.01956 0.00066 23 22 9 -28.78478 -0.03159 -0.00107 23 22 10 -8.56677 -0.00936 -0.00032 23 22 11 9.59617 0.01013 0.00034 23 22 12 -2.65117 -0.00271 -0.00009 23 22 13 14.80474 0.01451 0.00049 23 22 14 12.02088 0.01156 0.00039 23 22 15 -11.09497 -0.01034 -0.00035 23 22 17 -9.23729 -0.00779 -0.00026 23 22 18 8.29330 0.00606 0.00021 23 22 20 20.99503 0.01243 0.00042 23 22 21 23.81829 0.01224 0.00042 23 22 22 7.76533 0.00388 0.00013 23 23 1 -576.74130 -1.00618 -0.03420 23 23 2 3.51737 0.00556 0.00019 23 23 3 25.47704 0.04025 0.00137 23 23 4 -19.33566 -0.03044 -0.00103 23 23 5 -354.55244 -0.55313 -0.01880 23 23 6 1368.65664 2.00491 0.06815 23 23 7 12.52176 0.01371 0.00047 23 23 8 4.70605 0.00515 0.00018 23 23 9 22.59210 0.02415 0.00082 23 23 10 58.30819 0.06204 0.00211 23 23 11 -35.97717 -0.03698 -0.00126 23 23 12 -14.23469 -0.01418 -0.00048 23 23 13 -18.46857 -0.01763 -0.00060 23 23 14 -21.69170 -0.02031 -0.00069 23 23 15 17.53756 0.01592 0.00054 23 23 17 17.88430 0.01469 0.00050 23 23 18 12.32859 0.00878 0.00030 23 23 19 11.53288 0.00699 0.00024 23 23 20 -16.10506 -0.00929 -0.00032 23 23 21 22.62122 0.01132 0.00038 23 23 22 -19.00972 -0.00925 -0.00031 23 23 23 31.09337 0.01473 0.00050 24 1 1 4.27923 0.02449 0.00083 24 2 1 -0.46968 -0.00244 -0.00008 24 2 2 3.69108 0.01734 0.00059 24 3 2 -1.45454 -0.00683 -0.00023 24 3 3 -2.31240 -0.01085 -0.00037 24 4 1 -0.57636 -0.00298 -0.00010 24 4 2 -2.19653 -0.01028 -0.00035 24 4 4 -1.01514 -0.00473 -0.00016 24 5 1 0.62657 0.00321 0.00011 24 5 3 -2.37044 -0.01099 -0.00037 24 5 4 2.64396 0.01221 0.00042 24 5 5 -1.68687 -0.00772 -0.00026 24 6 1 0.70291 0.00338 0.00011 24 6 2 -0.86990 -0.00379 -0.00013 24 6 3 1.61648 0.00703 0.00024 24 6 4 -0.51293 -0.00222 -0.00008 24 6 5 0.66255 0.00285 0.00010 24 6 6 -3.59983 -0.01453 -0.00049 24 7 1 0.93344 0.00335 0.00011 24 7 2 122.30523 0.39798 0.01353 24 7 3 331.38868 1.07783 0.03663 24 7 4 -387.04545 -1.25457 -0.04264 24 7 5 77.30065 0.24826 0.00844 24 7 6 -4.94434 -0.01491 -0.00051 24 7 7 7.08163 0.01596 0.00054 24 8 1 2.01662 0.00724 0.00025 24 8 2 -504.07078 -1.63958 -0.05573 24 8 3 45.51166 0.14797 0.00503 24 8 4 -142.93650 -0.46313 -0.01574 24 8 5 39.20142 0.12585 0.00428 24 8 6 3.98367 0.01201 0.00041 24 8 7 0.75146 0.00169 0.00006 24 8 8 -4.16780 -0.00939 -0.00032 24 9 1 8.36245 0.02933 0.00100 24 9 2 17.88948 0.05684 0.00193 24 9 3 -42.61341 -0.13533 -0.00460 24 9 4 41.05215 0.12993 0.00442 24 9 5 -9.39130 -0.02945 -0.00100 24 9 6 3.80384 0.01120 0.00038 24 9 8 -1.21642 -0.00268 -0.00009 24 9 9 -2.11661 -0.00455 -0.00015 24 10 1 6.70204 0.02339 0.00080 24 10 2 44.81272 0.14170 0.00482 24 10 3 7.30068 0.02307 0.00078 24 10 4 -4.96095 -0.01563 -0.00053 24 10 6 0.78073 0.00229 0.00008 24 10 7 -2.10256 -0.00461 -0.00016 24 10 8 4.18281 0.00916 0.00031 24 10 9 -1.82910 -0.00391 -0.00013 24 10 10 -4.69733 -0.01000 -0.00034 24 11 1 -12.54354 -0.04230 -0.00144 24 11 2 -203.49748 -0.62169 -0.02113 24 11 3 -34.55954 -0.10553 -0.00359 24 11 5 0.70454 0.00212 0.00007 24 11 6 2.29219 0.00649 0.00022 24 11 7 6.63638 0.01404 0.00048 24 11 8 5.14173 0.01088 0.00037 24 11 10 0.60913 0.00125 0.00004 24 11 11 1.97317 0.00392 0.00013 24 12 1 -18.84916 -0.06159 -0.00209 24 12 2 -3.76775 -0.01115 -0.00038 24 12 3 -73.54728 -0.21762 -0.00740 24 12 4 86.33762 0.25459 0.00865 24 12 5 -14.91219 -0.04357 -0.00148 24 12 6 4.23894 0.01163 0.00040 24 12 8 7.62674 0.01563 0.00053 24 12 9 5.48464 0.01098 0.00037 24 12 10 -1.91776 -0.00382 -0.00013 24 12 12 -12.74606 -0.02378 -0.00081 24 13 1 9.98956 0.03128 0.00106 24 13 2 118.64878 0.33665 0.01144 24 13 3 -84.07968 -0.23845 -0.00810 24 13 4 123.13112 0.34802 0.01183 24 13 5 -37.64604 -0.10543 -0.00358 24 13 6 2.39538 0.00630 0.00021 24 13 9 -10.95641 -0.02102 -0.00071 24 13 10 -1.70034 -0.00325 -0.00011 24 13 11 -4.72021 -0.00871 -0.00030 24 13 12 2.10846 0.00377 0.00013 24 13 13 5.71719 0.00980 0.00033 24 14 1 -11.79488 -0.03623 -0.00123 24 14 2 147.10799 0.40942 0.01392 24 14 3 159.55891 0.44387 0.01509 24 14 4 -173.75755 -0.48172 -0.01637 24 14 5 60.86726 0.16720 0.00568 24 14 6 6.46559 0.01668 0.00057 24 14 7 -1.36749 -0.00264 -0.00009 24 14 8 3.29508 0.00635 0.00022 24 14 9 -2.87966 -0.00542 -0.00018 24 14 10 -1.14133 -0.00214 -0.00007 24 14 11 4.37069 0.00791 0.00027 24 14 12 3.34819 0.00587 0.00020 24 14 13 1.71664 0.00289 0.00010 24 14 14 1.63894 0.00270 0.00009 24 15 1 36.43251 0.10847 0.00369 24 15 2 -217.94778 -0.58789 -0.01998 24 15 3 65.68620 0.17710 0.00602 24 15 4 -110.33163 -0.29646 -0.01008 24 15 5 38.91374 0.10360 0.00352 24 15 6 1.17604 0.00294 0.00010 24 15 7 -9.21480 -0.01722 -0.00059 24 15 8 7.27057 0.01358 0.00046 24 15 9 -11.22407 -0.02048 -0.00070 24 15 10 -7.69569 -0.01397 -0.00047 24 15 11 -1.87915 -0.00330 -0.00011 24 15 12 -4.03551 -0.00686 -0.00023 24 15 13 -5.85555 -0.00954 -0.00032 24 15 14 -7.71279 -0.01233 -0.00042 24 15 15 -13.41149 -0.02077 -0.00071 24 16 1 -3.16647 -0.00884 -0.00030 24 16 2 -190.81150 -0.48278 -0.01641 24 16 3 -90.41328 -0.22865 -0.00777 24 16 4 81.84160 0.20627 0.00701 24 16 5 -28.65108 -0.07155 -0.00243 24 16 6 12.89506 0.03024 0.00103 24 16 7 -10.86889 -0.01905 -0.00065 24 16 8 -15.65857 -0.02743 -0.00093 24 16 9 -6.68230 -0.01143 -0.00039 24 16 10 -3.07642 -0.00524 -0.00018 24 16 11 9.66491 0.01590 0.00054 24 16 12 -17.15938 -0.02736 -0.00093 24 16 13 -4.14912 -0.00634 -0.00022 24 16 15 3.60900 0.00524 0.00018 24 16 16 4.00937 0.00546 0.00019 24 17 1 -32.46534 -0.08750 -0.00297 24 17 2 25.26131 0.06168 0.00210 24 17 3 -67.41608 -0.16454 -0.00559 24 17 4 81.90218 0.19922 0.00677 24 17 5 -33.97867 -0.08189 -0.00278 24 17 6 -17.59893 -0.03983 -0.00135 24 17 7 9.90001 0.01674 0.00057 24 17 8 -17.07545 -0.02887 -0.00098 24 17 9 -4.04974 -0.00669 -0.00023 24 17 10 2.91329 0.00479 0.00016 24 17 11 9.88307 0.01569 0.00053 24 17 12 2.51649 0.00387 0.00013 24 17 13 2.57086 0.00379 0.00013 24 17 14 -7.03035 -0.01017 -0.00035 24 17 15 11.31035 0.01586 0.00054 24 17 16 -2.36670 -0.00311 -0.00011 24 18 1 -20.13230 -0.04701 -0.00160 24 18 2 -126.78445 -0.26824 -0.00912 24 18 3 47.96123 0.10143 0.00345 24 18 4 -72.47890 -0.15275 -0.00519 24 18 5 7.23055 0.01510 0.00051 24 18 6 -41.61626 -0.08160 -0.00277 24 18 7 -37.00147 -0.05423 -0.00184 24 18 8 19.28664 0.02825 0.00096 24 18 9 10.04917 0.01438 0.00049 24 18 10 2.96446 0.00422 0.00014 24 18 11 -21.93116 -0.03018 -0.00103 24 18 12 -13.19857 -0.01760 -0.00060 24 18 14 27.30638 0.03423 0.00116 24 18 15 3.16168 0.00384 0.00013 24 18 16 -7.64195 -0.00871 -0.00030 24 18 17 -14.74162 -0.01621 -0.00055 24 18 18 1.93304 0.00184 0.00006 24 19 1 50.97462 0.10139 0.00345 24 19 2 155.86163 0.28088 0.00955 24 19 3 93.97366 0.16927 0.00575 24 19 4 -89.88659 -0.16136 -0.00548 24 19 5 19.24664 0.03423 0.00116 24 19 6 62.58304 0.10452 0.00355 24 19 7 25.09067 0.03132 0.00106 24 19 8 43.01610 0.05367 0.00182 24 19 9 5.35455 0.00653 0.00022 24 19 10 4.64644 0.00564 0.00019 24 19 11 -24.67470 -0.02892 -0.00098 24 19 12 12.82663 0.01457 0.00050 24 19 13 12.79574 0.01393 0.00047 24 19 14 -14.52535 -0.01551 -0.00053 24 19 15 -22.65879 -0.02345 -0.00080 24 19 16 -11.12876 -0.01080 -0.00037 24 19 17 23.75729 0.02225 0.00076 24 19 18 3.39196 0.00275 0.00009 24 19 19 -4.24537 -0.00293 -0.00010 24 20 1 -594.96347 -1.12571 -0.03826 24 20 2 1.79444 0.00308 0.00010 24 20 3 52.20327 0.08945 0.00304 24 20 4 -60.63103 -0.10353 -0.00352 24 20 5 -51.51695 -0.08716 -0.00296 24 20 6 -198.86130 -0.31593 -0.01074 24 20 7 -7.34456 -0.00872 -0.00030 24 20 8 24.65379 0.02926 0.00099 24 20 9 40.90133 0.04742 0.00161 24 20 10 25.02875 0.02888 0.00098 24 20 11 -34.18974 -0.03811 -0.00130 24 20 12 -28.45581 -0.03074 -0.00104 24 20 13 5.08472 0.00526 0.00018 24 20 14 -2.77660 -0.00282 -0.00010 24 20 15 -1.81796 -0.00179 -0.00006 24 20 16 7.50948 0.00693 0.00024 24 20 17 -9.13767 -0.00814 -0.00028 24 20 18 -11.95137 -0.00923 -0.00031 24 20 19 -2.24704 -0.00148 -0.00005 24 20 20 -6.00314 -0.00376 -0.00013 24 21 1 -541.00367 -0.88822 -0.03019 24 21 2 43.22653 0.06430 0.00219 24 21 3 -69.18048 -0.10286 -0.00350 24 21 4 111.44929 0.16514 0.00561 24 21 5 208.30950 0.30583 0.01039 24 21 6 -181.90007 -0.25076 -0.00852 24 21 7 23.81684 0.02454 0.00083 24 21 8 -25.62442 -0.02639 -0.00090 24 21 9 38.42417 0.03866 0.00131 24 21 10 -16.70817 -0.01673 -0.00057 24 21 11 3.97588 0.00385 0.00013 24 21 12 -2.21841 -0.00208 -0.00007 24 21 13 -10.53223 -0.00946 -0.00032 24 21 14 -31.18812 -0.02748 -0.00093 24 21 15 6.59290 0.00563 0.00019 24 21 16 13.56665 0.01087 0.00037 24 21 17 -5.94087 -0.00459 -0.00016 24 21 18 -6.02537 -0.00404 -0.00014 24 21 19 -4.10185 -0.00234 -0.00008 24 21 20 -13.75089 -0.00746 -0.00025 24 22 1 -457.27088 -0.72960 -0.02480 24 22 2 -51.87340 -0.07499 -0.00255 24 22 3 60.19510 0.08698 0.00296 24 22 4 -80.61944 -0.11609 -0.00395 24 22 5 -28.93040 -0.04128 -0.00140 24 22 6 -222.85966 -0.29857 -0.01015 24 22 7 -24.15750 -0.02419 -0.00082 24 22 8 29.47761 0.02950 0.00100 24 22 9 7.49298 0.00733 0.00025 24 22 10 8.23364 0.00801 0.00027 24 22 11 -19.41133 -0.01825 -0.00062 24 22 13 4.06946 0.00355 0.00012 24 22 14 15.57883 0.01334 0.00045 24 22 15 -8.94989 -0.00743 -0.00025 24 22 16 -12.79491 -0.00996 -0.00034 24 22 17 5.79064 0.00435 0.00015 24 22 18 -8.94965 -0.00583 -0.00020 24 22 20 -14.09928 -0.00744 -0.00025 24 22 21 -8.53052 -0.00390 -0.00013 24 22 22 -8.18341 -0.00364 -0.00012 24 23 1 384.72389 0.59791 0.02032 24 23 2 1.74673 0.00246 0.00008 24 23 3 35.64413 0.05017 0.00171 24 23 4 -113.53720 -0.15925 -0.00541 24 23 5 -765.41178 -1.06374 -0.03616 24 23 6 -790.28085 -1.03128 -0.03505 24 23 7 2.08126 0.00203 0.00007 24 23 8 -9.28762 -0.00905 -0.00031 24 23 9 -56.57177 -0.05387 -0.00183 24 23 10 84.23770 0.07984 0.00271 24 23 11 27.08011 0.02480 0.00084 24 23 12 16.03239 0.01422 0.00048 24 23 13 43.99997 0.03742 0.00127 24 23 14 4.45684 0.00372 0.00013 24 23 15 -10.77492 -0.00871 -0.00030 24 23 16 28.90220 0.02192 0.00074 24 23 17 7.65811 0.00560 0.00019 24 23 18 -8.18416 -0.00519 -0.00018 24 23 19 4.43408 0.00240 0.00008 24 23 20 13.39435 0.00688 0.00023 24 23 23 -4.72180 -0.00199 -0.00007 24 24 1 -252.21650 -0.34918 -0.01187 24 24 2 -75.46911 -0.09466 -0.00322 24 24 3 126.91044 0.15912 0.00541 24 24 4 -267.73478 -0.33453 -0.01137 24 24 5 -1676.66209 -2.07577 -0.07055 24 24 6 458.49505 0.53299 0.01812 24 24 7 -7.74827 -0.00673 -0.00023 24 24 8 11.42663 0.00992 0.00034 24 24 9 -72.03985 -0.06111 -0.00208 24 24 10 218.07188 0.18412 0.00626 24 24 11 2.09799 0.00171 0.00006 24 24 12 -6.69616 -0.00529 -0.00018 24 24 13 5.04764 0.00382 0.00013 24 24 14 2.98433 0.00222 0.00008 24 24 15 36.57736 0.02634 0.00090 24 24 16 15.23524 0.01029 0.00035 24 24 17 40.94170 0.02669 0.00091 24 24 18 11.47741 0.00648 0.00022 24 24 19 13.48099 0.00649 0.00022 24 24 21 -9.01549 -0.00358 -0.00012 24 24 23 -5.99194 -0.00225 -0.00008 24 24 24 -4.68415 -0.00157 -0.00005 Num. of 3rd derivatives larger than 0.371D-04: 2477 over 2600 ........................................................ : : : 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 1568.75184 393.37743 7.07543 2 1 1 1 6.26203 1.42267 0.02559 2 2 1 1 0.04465 0.00919 0.00017 2 2 2 1 -0.90934 -0.16958 -0.00305 2 2 2 2 571.47442 96.55803 1.73673 3 1 1 1 -25.40466 -5.76906 -0.10376 3 2 1 1 -0.09478 -0.01950 -0.00035 3 2 2 1 0.30031 0.05598 0.00101 3 2 2 2 26.23422 4.43059 0.07969 3 3 1 1 0.67839 0.13951 0.00251 3 3 2 1 -1.25457 -0.23375 -0.00420 3 3 2 2 103.61145 17.49055 0.31459 3 3 3 1 8.84408 1.64709 0.02963 3 3 3 2 -21.58858 -3.64269 -0.06552 3 3 3 3 483.63921 81.56827 1.46712 4 1 1 1 -21.64841 -4.89932 -0.08812 4 2 1 1 -0.11078 -0.02272 -0.00041 4 2 2 1 -0.23918 -0.04443 -0.00080 4 2 2 2 70.26285 11.82600 0.21271 4 3 1 1 0.54554 0.11181 0.00201 4 3 2 2 -119.72399 -20.14166 -0.36228 4 3 3 1 7.46443 1.38541 0.02492 4 3 3 2 -74.49150 -12.52630 -0.22530 4 3 3 3 234.59231 39.43047 0.70921 4 4 1 1 0.57310 0.11706 0.00211 4 4 2 1 -0.96611 -0.17878 -0.00322 4 4 2 2 190.56347 31.95009 0.57467 4 4 3 1 5.49117 1.01570 0.01827 4 4 3 2 -15.90620 -2.66564 -0.04795 4 4 3 3 364.78013 61.10373 1.09903 4 4 4 1 4.74703 0.87507 0.01574 4 4 4 2 -22.74545 -3.79881 -0.06833 4 4 4 3 81.21086 13.55717 0.24384 4 4 4 4 323.37516 53.79971 0.96766 5 1 1 1 5.20026 1.16609 0.02097 5 2 1 1 0.01042 0.00212 0.00004 5 2 2 1 -0.44305 -0.08155 -0.00147 5 2 2 2 99.39196 16.57530 0.29813 5 3 1 1 -0.07418 -0.01506 -0.00027 5 3 2 2 -141.32175 -23.55707 -0.42371 5 3 3 1 -0.78298 -0.14399 -0.00259 5 3 3 2 -55.29812 -9.21350 -0.16572 5 3 3 3 11.84773 1.97311 0.03549 5 4 1 1 -0.12800 -0.02590 -0.00047 5 4 2 2 211.83320 35.19043 0.63295 5 4 3 3 -60.24212 -9.99850 -0.17984 5 4 4 1 -0.78995 -0.14428 -0.00260 5 4 4 2 -22.74539 -3.76395 -0.06770 5 4 4 3 34.31996 5.67675 0.10210 5 4 4 4 -60.37591 -9.95257 -0.17901 5 5 1 1 0.09799 0.01965 0.00035 5 5 2 1 -0.26453 -0.04806 -0.00086 5 5 2 2 253.36564 41.70388 0.75010 5 5 3 1 -0.43290 -0.07861 -0.00141 5 5 3 2 12.48544 2.05416 0.03695 5 5 3 3 163.90113 26.95347 0.48480 5 5 4 1 0.44087 0.07979 0.00144 5 5 4 2 26.05626 4.27229 0.07684 5 5 4 3 -194.79707 -31.92520 -0.57422 5 5 4 4 245.04183 40.02302 0.71987 5 5 5 1 -0.85547 -0.15340 -0.00276 5 5 5 2 -24.61556 -3.99905 -0.07193 5 5 5 3 102.91655 16.71224 0.30059 5 5 5 4 -108.41293 -17.54481 -0.31557 5 5 5 5 377.71590 60.56631 1.08937 6 1 1 1 0.67686 0.14251 0.00256 6 2 2 2 0.32443 0.05080 0.00091 6 3 1 1 -0.02700 -0.00515 -0.00009 6 3 2 2 0.12367 0.01936 0.00035 6 3 3 1 -0.08879 -0.01533 -0.00028 6 3 3 2 0.68482 0.10714 0.00193 6 3 3 3 -4.00150 -0.62574 -0.01125 6 4 1 1 -0.01190 -0.00226 -0.00004 6 4 2 2 -0.27888 -0.04350 -0.00078 6 4 3 3 -2.98199 -0.46472 -0.00836 6 4 4 1 -0.05438 -0.00933 -0.00017 6 4 4 2 0.51340 0.07977 0.00143 6 4 4 3 -2.61420 -0.40602 -0.00730 6 4 4 4 -1.81325 -0.28066 -0.00505 6 5 2 2 -0.24568 -0.03797 -0.00068 6 5 3 3 -0.15242 -0.02354 -0.00042 6 5 4 4 -0.34851 -0.05345 -0.00096 6 5 5 2 0.25973 0.03962 0.00071 6 5 5 3 -0.32730 -0.04991 -0.00090 6 5 5 4 0.35167 0.05344 0.00096 6 5 5 5 -0.78484 -0.11817 -0.00213 6 6 1 1 0.06604 0.01167 0.00021 6 6 3 1 -0.01449 -0.00232 -0.00004 6 6 3 3 0.18120 0.02627 0.00047 6 6 4 2 -0.03116 -0.00450 -0.00008 6 6 4 3 0.16514 0.02386 0.00043 6 6 4 4 0.14122 0.02034 0.00037 6 6 6 1 -0.12861 -0.01909 -0.00034 6 6 6 2 -1.17146 -0.15756 -0.00283 6 6 6 3 3.70325 0.49785 0.00895 6 6 6 4 2.75440 0.36903 0.00664 6 6 6 5 1.01595 0.13487 0.00243 6 6 6 6 807.44841 100.64674 1.81027 7 1 1 1 1.17647 0.18514 0.00333 7 2 1 1 -0.02266 -0.00323 -0.00006 7 2 2 1 -0.04762 -0.00615 -0.00011 7 2 2 2 13.87418 1.62376 0.02921 7 3 1 1 0.04643 0.00662 0.00012 7 3 2 2 -0.12456 -0.01457 -0.00026 7 3 3 2 2.88581 0.33743 0.00607 7 3 3 3 3.31107 0.38698 0.00696 7 4 2 2 3.82616 0.44607 0.00802 7 4 3 3 0.55929 0.06514 0.00117 7 4 4 1 0.03187 0.00408 0.00007 7 4 4 2 7.69456 0.89359 0.01607 7 4 4 3 2.63077 0.30538 0.00549 7 4 4 4 0.70593 0.08166 0.00147 7 5 1 1 -0.07676 -0.01080 -0.00019 7 5 2 2 11.00476 1.27120 0.02286 7 5 3 3 -7.57895 -0.87468 -0.01573 7 5 4 4 -7.18353 -0.82340 -0.01481 7 5 5 1 0.03850 0.00484 0.00009 7 5 5 2 -8.84867 -1.00886 -0.01815 7 5 5 3 -2.90963 -0.33158 -0.00596 7 5 5 4 2.24923 0.25545 0.00459 7 5 5 5 -0.79582 -0.08955 -0.00161 7 6 1 1 -0.01753 -0.00232 -0.00004 7 6 2 2 -0.02359 -0.00256 -0.00005 7 6 3 3 0.02320 0.00251 0.00005 7 6 4 4 0.07520 0.00809 0.00015 7 6 5 5 0.18065 0.01909 0.00034 7 6 6 2 -0.04985 -0.00501 -0.00009 7 6 6 4 -0.04156 -0.00416 -0.00007 7 6 6 5 0.08565 0.00850 0.00015 7 6 6 6 1.02236 0.09524 0.00171 7 7 1 1 -0.24731 -0.02442 -0.00044 7 7 2 1 0.06253 0.00559 0.00010 7 7 2 2 -102.33355 -8.29576 -0.14921 7 7 3 1 0.13089 0.01171 0.00021 7 7 3 2 -30.70264 -2.48780 -0.04475 7 7 3 3 -82.13044 -6.65191 -0.11964 7 7 4 1 -0.30368 -0.02707 -0.00049 7 7 4 2 24.41532 1.97161 0.03546 7 7 4 3 91.17919 7.35964 0.13237 7 7 4 4 -112.14963 -9.02146 -0.16226 7 7 5 1 0.42321 0.03738 0.00067 7 7 5 2 39.37076 3.15015 0.05666 7 7 5 3 -29.33905 -2.34642 -0.04220 7 7 5 4 34.99833 2.78949 0.05017 7 7 5 5 -134.91017 -10.65418 -0.19163 7 7 6 2 -0.08845 -0.00665 -0.00012 7 7 6 3 0.17284 0.01298 0.00023 7 7 6 4 -0.17399 -0.01302 -0.00023 7 7 6 5 0.29799 0.02210 0.00040 7 7 6 6 -0.15602 -0.01086 -0.00020 7 7 7 1 0.09158 0.00568 0.00010 7 7 7 2 -9.56712 -0.53721 -0.00966 7 7 7 3 -0.83441 -0.04683 -0.00084 7 7 7 4 0.81329 0.04549 0.00082 7 7 7 5 18.32370 1.01553 0.01827 7 7 7 6 -0.43231 -0.02250 -0.00040 7 7 7 7 3.69445 0.14369 0.00258 8 1 1 1 -9.20648 -1.44822 -0.02605 8 2 1 1 -0.03315 -0.00473 -0.00008 8 2 2 1 0.11358 0.01467 0.00026 8 2 2 2 2.08101 0.24345 0.00438 8 3 1 1 -0.18502 -0.02636 -0.00047 8 3 2 2 2.29499 0.26837 0.00483 8 3 3 1 -0.12462 -0.01608 -0.00029 8 3 3 2 2.08984 0.24426 0.00439 8 3 3 3 0.56867 0.06644 0.00119 8 4 1 1 0.03290 0.00467 0.00008 8 4 2 2 -3.95947 -0.46142 -0.00830 8 4 3 3 -3.14988 -0.36674 -0.00660 8 4 4 1 -0.12461 -0.01597 -0.00029 8 4 4 2 3.35258 0.38919 0.00700 8 4 4 3 0.67469 0.07829 0.00141 8 4 4 4 -1.22319 -0.14145 -0.00254 8 5 1 1 -0.11503 -0.01618 -0.00029 8 5 2 2 -15.39665 -1.77782 -0.03198 8 5 3 3 6.82603 0.78747 0.01416 8 5 4 4 13.70510 1.57031 0.02824 8 5 5 2 -4.36850 -0.49787 -0.00895 8 5 5 3 2.94636 0.33564 0.00604 8 5 5 4 -4.70353 -0.53398 -0.00960 8 5 5 5 1.35053 0.15192 0.00273 8 6 2 2 0.21791 0.02363 0.00042 8 6 4 4 0.04470 0.00481 0.00009 8 6 5 5 0.08207 0.00867 0.00016 8 6 6 3 -0.03583 -0.00360 -0.00006 8 6 6 4 0.05448 0.00545 0.00010 8 6 6 5 0.05313 0.00527 0.00009 8 6 6 6 1.14793 0.10690 0.00192 8 7 1 1 0.37859 0.03737 0.00067 8 7 2 2 18.88640 1.53044 0.02753 8 7 3 3 0.18987 0.01537 0.00028 8 7 4 4 -8.73896 -0.70270 -0.01264 8 7 5 5 -11.08417 -0.87500 -0.01574 8 7 6 6 0.05688 0.00396 0.00007 8 7 7 1 0.17550 0.01087 0.00020 8 7 7 2 -1.23713 -0.06944 -0.00125 8 7 7 3 -1.41945 -0.07964 -0.00143 8 7 7 4 0.80956 0.04526 0.00081 8 7 7 5 -8.64948 -0.47918 -0.00862 8 7 7 7 -1.24869 -0.04855 -0.00087 8 8 1 1 -7.29931 -0.72029 -0.01296 8 8 2 1 0.17413 0.01557 0.00028 8 8 2 2 -190.94960 -15.46731 -0.27820 8 8 3 1 0.15081 0.01348 0.00024 8 8 3 2 7.01837 0.56824 0.01022 8 8 3 3 -45.90076 -3.71467 -0.06681 8 8 4 1 0.03055 0.00272 0.00005 8 8 4 2 -43.78096 -3.53266 -0.06354 8 8 4 3 55.82536 4.50246 0.08098 8 8 4 4 -82.32444 -6.61707 -0.11902 8 8 5 1 0.15020 0.01325 0.00024 8 8 5 2 -33.65560 -2.69074 -0.04840 8 8 5 3 5.81887 0.46500 0.00836 8 8 5 4 -20.19561 -1.60839 -0.02893 8 8 5 5 -106.38062 -8.39452 -0.15099 8 8 6 3 0.03103 0.00233 0.00004 8 8 6 4 -0.04677 -0.00350 -0.00006 8 8 6 5 0.17011 0.01260 0.00023 8 8 6 6 -0.11359 -0.00790 -0.00014 8 8 7 1 0.18874 0.01169 0.00021 8 8 7 2 -3.61819 -0.20301 -0.00365 8 8 7 3 1.68078 0.09426 0.00170 8 8 7 4 -3.87201 -0.21641 -0.00389 8 8 7 5 -14.90604 -0.82547 -0.01485 8 8 7 6 0.06519 0.00339 0.00006 8 8 7 7 0.82630 0.03211 0.00058 8 8 8 1 0.38267 0.02369 0.00043 8 8 8 2 -1.63170 -0.09151 -0.00165 8 8 8 3 -7.02977 -0.39409 -0.00709 8 8 8 4 8.23214 0.45992 0.00827 8 8 8 5 2.97256 0.16455 0.00296 8 8 8 6 -0.38994 -0.02027 -0.00036 8 8 8 7 1.38958 0.05398 0.00097 8 8 8 8 2.82915 0.10986 0.00198 9 1 1 1 -42.66491 -6.55562 -0.11791 9 2 1 1 0.03503 0.00488 0.00009 9 2 2 1 -0.02334 -0.00294 -0.00005 9 2 2 2 -3.08259 -0.35226 -0.00634 9 3 1 1 -0.97229 -0.13529 -0.00243 9 3 2 2 2.34681 0.26806 0.00482 9 3 3 1 -0.50203 -0.06326 -0.00114 9 3 3 2 0.79846 0.09116 0.00164 9 3 3 3 -2.75701 -0.31462 -0.00566 9 4 1 1 0.26523 0.03678 0.00066 9 4 2 2 -3.74021 -0.42576 -0.00766 9 4 3 3 2.54729 0.28970 0.00521 9 4 4 1 -0.31606 -0.03956 -0.00071 9 4 4 2 -0.23982 -0.02719 -0.00049 9 4 4 3 -3.16090 -0.35826 -0.00644 9 4 4 4 3.92143 0.44295 0.00797 9 5 1 1 -0.48644 -0.06684 -0.00120 9 5 2 2 -0.72654 -0.08194 -0.00147 9 5 3 3 -1.15907 -0.13061 -0.00235 9 5 4 4 -2.66834 -0.29864 -0.00537 9 5 5 1 -0.02409 -0.00296 -0.00005 9 5 5 2 1.02115 0.11368 0.00204 9 5 5 3 -2.73069 -0.30385 -0.00547 9 5 5 4 3.23669 0.35893 0.00646 9 5 5 5 2.77644 0.30506 0.00549 9 6 1 1 -0.06276 -0.00810 -0.00015 9 6 2 2 -0.03072 -0.00325 -0.00006 9 6 3 3 -0.39614 -0.04192 -0.00075 9 6 4 4 -0.24692 -0.02595 -0.00047 9 6 6 3 -0.07730 -0.00758 -0.00014 9 6 6 4 -0.04102 -0.00401 -0.00007 9 6 6 5 0.06092 0.00590 0.00011 9 6 6 6 -1.50615 -0.13700 -0.00246 9 7 1 1 1.69801 0.16373 0.00294 9 7 2 2 14.64810 1.15944 0.02085 9 7 3 3 -17.49088 -1.38320 -0.02488 9 7 4 4 -7.40233 -0.58140 -0.01046 9 7 5 5 4.20526 0.32426 0.00583 9 7 6 6 -0.14747 -0.01003 -0.00018 9 7 7 1 0.07377 0.00446 0.00008 9 7 7 2 1.46216 0.08017 0.00144 9 7 7 3 -0.56369 -0.03089 -0.00056 9 7 7 5 1.34271 0.07266 0.00131 9 7 7 7 1.06150 0.04031 0.00073 9 8 1 1 -34.03407 -3.28052 -0.05900 9 8 2 2 -3.16944 -0.25077 -0.00451 9 8 3 3 2.44594 0.19335 0.00348 9 8 4 4 10.58268 0.83087 0.01494 9 8 5 5 20.45929 1.57698 0.02836 9 8 6 6 -0.14640 -0.00995 -0.00018 9 8 7 7 -0.63758 -0.02420 -0.00044 9 8 8 1 0.70851 0.04284 0.00077 9 8 8 2 -0.43799 -0.02399 -0.00043 9 8 8 3 0.81838 0.04481 0.00081 9 8 8 4 -1.93734 -0.10572 -0.00190 9 8 8 5 4.18348 0.22621 0.00407 9 8 8 7 -1.51419 -0.05746 -0.00103 9 8 8 8 0.47810 0.01814 0.00033 9 9 1 1 -168.38476 -15.85378 -0.28515 9 9 2 1 0.03030 0.00258 0.00005 9 9 2 2 -19.29364 -1.49112 -0.02682 9 9 3 1 -2.12475 -0.18116 -0.00326 9 9 3 2 24.20744 1.87003 0.03364 9 9 3 3 -181.52619 -14.01657 -0.25211 9 9 4 1 -1.49411 -0.12696 -0.00228 9 9 4 2 15.01931 1.15630 0.02080 9 9 4 3 -126.06584 -9.70104 -0.17449 9 9 4 4 -123.54394 -9.47460 -0.17041 9 9 5 1 -0.25904 -0.02181 -0.00039 9 9 5 2 -1.72361 -0.13148 -0.00236 9 9 5 3 3.61402 0.27556 0.00496 9 9 5 4 13.36771 1.01577 0.01827 9 9 5 5 -22.01523 -1.65752 -0.02981 9 9 6 2 -0.20679 -0.01481 -0.00027 9 9 6 3 1.56119 0.11177 0.00201 9 9 6 4 1.16711 0.08327 0.00150 9 9 6 6 -0.58486 -0.03882 -0.00070 9 9 7 1 -0.62412 -0.03688 -0.00066 9 9 7 2 -1.92016 -0.10279 -0.00185 9 9 7 3 -0.83001 -0.04441 -0.00080 9 9 7 4 -1.97691 -0.10542 -0.00190 9 9 7 5 0.55154 0.02914 0.00052 9 9 8 1 3.80586 0.22479 0.00404 9 9 8 2 -0.15651 -0.00838 -0.00015 9 9 8 3 -1.87929 -0.10052 -0.00181 9 9 8 4 1.87814 0.10012 0.00180 9 9 8 5 -1.52737 -0.08067 -0.00145 9 9 8 7 0.39813 0.01476 0.00027 9 9 8 8 0.37781 0.01400 0.00025 9 9 9 1 16.85226 0.97224 0.01749 9 9 9 2 1.14122 0.05965 0.00107 9 9 9 3 -8.40075 -0.43891 -0.00789 9 9 9 4 -8.20610 -0.42728 -0.00769 9 9 9 5 2.75507 0.14214 0.00256 9 9 9 6 -0.05334 -0.00258 -0.00005 9 9 9 7 3.63109 0.13147 0.00236 9 9 9 8 4.77409 0.17278 0.00311 9 9 9 9 69.09581 2.44263 0.04393 10 1 1 1 -17.34660 -2.65272 -0.04771 10 2 1 1 -0.04255 -0.00590 -0.00011 10 2 2 1 0.03590 0.00451 0.00008 10 2 2 2 6.59185 0.74970 0.01348 10 3 1 1 -0.45531 -0.06306 -0.00113 10 3 2 2 -11.35281 -1.29058 -0.02321 10 3 3 1 -0.16728 -0.02098 -0.00038 10 3 3 2 -5.49779 -0.62470 -0.01124 10 3 3 3 3.49630 0.39709 0.00714 10 4 1 1 0.13242 0.01828 0.00033 10 4 2 2 17.39465 1.97067 0.03545 10 4 3 3 -1.78088 -0.20158 -0.00363 10 4 4 1 -0.09346 -0.01164 -0.00021 10 4 4 2 -3.00189 -0.33878 -0.00609 10 4 4 3 5.84948 0.65984 0.01187 10 4 4 4 -3.92825 -0.44161 -0.00794 10 5 1 1 -0.15728 -0.02151 -0.00039 10 5 2 2 9.34469 1.04897 0.01887 10 5 3 3 4.06066 0.45541 0.00819 10 5 4 4 6.41044 0.71405 0.01284 10 5 5 1 0.10029 0.01226 0.00022 10 5 5 2 -1.51382 -0.16772 -0.00302 10 5 5 3 2.91959 0.32333 0.00582 10 5 5 4 -4.31638 -0.47638 -0.00857 10 5 5 5 -9.74957 -1.06615 -0.01918 10 6 1 1 -0.02770 -0.00356 -0.00006 10 6 2 2 -0.07012 -0.00739 -0.00013 10 6 3 3 -0.16486 -0.01736 -0.00031 10 6 4 4 -0.17743 -0.01856 -0.00033 10 6 5 5 -0.06455 -0.00663 -0.00012 10 6 6 2 0.05805 0.00567 0.00010 10 6 6 3 0.05630 0.00550 0.00010 10 6 6 4 -0.03002 -0.00292 -0.00005 10 6 6 5 -0.04779 -0.00461 -0.00008 10 6 6 6 -1.67735 -0.15185 -0.00273 10 7 1 1 0.70474 0.06763 0.00122 10 7 2 2 -34.73655 -2.73646 -0.04922 10 7 3 3 12.17474 0.95822 0.01723 10 7 4 4 9.24684 0.72283 0.01300 10 7 5 5 13.98058 1.07291 0.01930 10 7 6 6 0.08064 0.00546 0.00010 10 7 7 1 0.06391 0.00385 0.00007 10 7 7 2 -0.73823 -0.04028 -0.00072 10 7 7 3 1.94846 0.10627 0.00191 10 7 7 4 -3.13936 -0.17064 -0.00307 10 7 7 5 -6.06616 -0.32671 -0.00588 10 7 7 6 0.12782 0.00646 0.00012 10 7 7 7 -6.79427 -0.25680 -0.00462 10 8 1 1 -14.85929 -1.42548 -0.02564 10 8 2 2 55.23193 4.34932 0.07823 10 8 3 3 -10.52172 -0.82779 -0.01489 10 8 4 4 -15.66583 -1.22412 -0.02202 10 8 5 5 -21.41542 -1.64284 -0.02955 10 8 6 6 0.11300 0.00764 0.00014 10 8 7 7 2.71241 0.10248 0.00184 10 8 8 1 0.73398 0.04417 0.00079 10 8 8 2 1.94959 0.10630 0.00191 10 8 8 3 -1.40902 -0.07679 -0.00138 10 8 8 4 1.79363 0.09742 0.00175 10 8 8 5 -9.40357 -0.50605 -0.00910 10 8 8 6 0.13006 0.00657 0.00012 10 8 8 7 5.27515 0.19922 0.00358 10 8 8 8 -1.43240 -0.05408 -0.00097 10 9 1 1 -71.96651 -6.74364 -0.12129 10 9 2 2 49.86796 3.83578 0.06899 10 9 3 3 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24 17 15 -45.44546 -0.16339 -0.00294 24 24 17 16 -3.60202 -0.01215 -0.00022 24 24 17 17 110.36469 0.35919 0.00646 24 24 18 1 -1.19861 -0.00718 -0.00013 24 24 18 2 3.63864 0.01974 0.00036 24 24 18 3 4.10499 0.02226 0.00040 24 24 18 4 -1.70862 -0.00923 -0.00017 24 24 18 5 1.33884 0.00717 0.00013 24 24 18 6 -2.77723 -0.01396 -0.00025 24 24 18 7 17.48841 0.06572 0.00118 24 24 18 8 39.24070 0.14740 0.00265 24 24 18 9 -10.36505 -0.03803 -0.00068 24 24 18 10 -8.29025 -0.03027 -0.00054 24 24 18 11 49.19200 0.17356 0.00312 24 24 18 12 -10.75695 -0.03677 -0.00066 24 24 18 13 -73.96686 -0.24237 -0.00436 24 24 18 14 16.26740 0.05228 0.00094 24 24 18 15 103.17302 0.32139 0.00578 24 24 18 16 34.96846 0.10218 0.00184 24 24 18 17 -42.73770 -0.12052 -0.00217 24 24 18 18 94.91841 0.23192 0.00417 24 24 19 1 -0.54232 -0.00277 -0.00005 24 24 19 2 5.06185 0.02339 0.00042 24 24 19 3 -2.65416 -0.01226 -0.00022 24 24 19 4 0.87774 0.00404 0.00007 24 24 19 5 -0.67941 -0.00310 -0.00006 24 24 19 6 1.51855 0.00650 0.00012 24 24 19 7 48.88379 0.15647 0.00281 24 24 19 8 -26.50552 -0.08480 -0.00153 24 24 19 9 1.25692 0.00393 0.00007 24 24 19 10 11.41014 0.03549 0.00064 24 24 19 11 -69.00181 -0.20736 -0.00373 24 24 19 12 -41.21823 -0.12002 -0.00216 24 24 19 13 5.21380 0.01455 0.00026 24 24 19 14 123.71692 0.33869 0.00609 24 24 19 15 -29.09229 -0.07719 -0.00139 24 24 19 16 -118.00426 -0.29369 -0.00528 24 24 19 17 -49.50071 -0.11890 -0.00214 24 24 19 18 -32.98717 -0.06865 -0.00123 24 24 19 19 152.65430 0.27060 0.00487 24 24 20 1 -2.53217 -0.01229 -0.00022 24 24 20 2 4.66787 0.02052 0.00037 24 24 20 3 -1.22687 -0.00539 -0.00010 24 24 20 4 1.90771 0.00835 0.00015 24 24 20 5 -1.45819 -0.00633 -0.00011 24 24 20 6 -5.01123 -0.02041 -0.00037 24 24 20 7 21.80856 0.06640 0.00119 24 24 20 8 3.68830 0.01123 0.00020 24 24 20 9 -7.88971 -0.02346 -0.00042 24 24 20 10 -3.06934 -0.00908 -0.00016 24 24 20 11 1.73136 0.00495 0.00009 24 24 20 12 -6.23521 -0.01727 -0.00031 24 24 20 13 -22.75521 -0.06041 -0.00109 24 24 20 14 40.38806 0.10518 0.00189 24 24 20 15 3.01440 0.00761 0.00014 24 24 20 16 -16.78091 -0.03973 -0.00071 24 24 20 17 -15.31310 -0.03499 -0.00063 24 24 20 18 38.94851 0.07711 0.00139 24 24 20 19 -5.76228 -0.00972 -0.00017 24 24 20 20 350.88502 0.56282 0.01012 24 24 21 1 -1.24337 -0.00523 -0.00009 24 24 21 3 -1.98605 -0.00757 -0.00014 24 24 21 4 2.13681 0.00812 0.00015 24 24 21 5 -0.71756 -0.00270 -0.00005 24 24 21 6 -5.85909 -0.02071 -0.00037 24 24 21 7 -21.86127 -0.05776 -0.00104 24 24 21 8 -11.47004 -0.03029 -0.00054 24 24 21 9 1.97372 0.00509 0.00009 24 24 21 11 -9.61960 -0.02386 -0.00043 24 24 21 12 25.09037 0.06030 0.00108 24 24 21 13 56.03245 0.12908 0.00232 24 24 21 14 -43.92087 -0.09925 -0.00179 24 24 21 15 -84.11169 -0.18421 -0.00331 24 24 21 16 22.21823 0.04564 0.00082 24 24 21 17 35.90415 0.07118 0.00128 24 24 21 18 -43.21923 -0.07424 -0.00134 24 24 21 19 -53.68258 -0.07855 -0.00141 24 24 21 20 263.72609 0.36706 0.00660 24 24 21 21 380.48938 0.45953 0.00827 24 24 22 1 -2.10025 -0.00859 -0.00015 24 24 22 2 5.20863 0.01931 0.00035 24 24 22 4 0.76589 0.00283 0.00005 24 24 22 5 -2.15774 -0.00789 -0.00014 24 24 22 6 -4.82440 -0.01657 -0.00030 24 24 22 7 19.83517 0.05093 0.00092 24 24 22 8 20.47969 0.05256 0.00095 24 24 22 9 -3.01599 -0.00756 -0.00014 24 24 22 10 -4.43463 -0.01106 -0.00020 24 24 22 11 13.85579 0.03340 0.00060 24 24 22 12 -17.51077 -0.04090 -0.00074 24 24 22 13 -63.51415 -0.14220 -0.00256 24 24 22 14 33.16499 0.07283 0.00131 24 24 22 15 59.98945 0.12768 0.00230 24 24 22 16 -22.99695 -0.04591 -0.00083 24 24 22 17 3.19415 0.00615 0.00011 24 24 22 18 69.85731 0.11662 0.00210 24 24 22 19 -21.25961 -0.03023 -0.00054 24 24 22 20 282.92737 0.38270 0.00688 24 24 22 21 182.16667 0.21381 0.00385 24 24 22 22 276.58426 0.31549 0.00567 24 24 23 1 1.74317 0.00695 0.00012 24 24 23 2 -3.34755 -0.01209 -0.00022 24 24 23 3 2.30688 0.00833 0.00015 24 24 23 4 -6.16687 -0.02218 -0.00040 24 24 23 5 2.73115 0.00973 0.00018 24 24 23 6 -16.30887 -0.05457 -0.00098 24 24 23 7 -8.69570 -0.02175 -0.00039 24 24 23 9 -2.49782 -0.00610 -0.00011 24 24 23 10 -1.00191 -0.00243 -0.00004 24 24 23 11 -6.65497 -0.01563 -0.00028 24 24 23 12 -2.46588 -0.00561 -0.00010 24 24 23 13 22.99559 0.05015 0.00090 24 24 23 14 -15.90863 -0.03403 -0.00061 24 24 23 15 -25.90837 -0.05371 -0.00097 24 24 23 16 -12.15955 -0.02365 -0.00043 24 24 23 17 16.60620 0.03117 0.00056 24 24 23 18 19.16157 0.03116 0.00056 24 24 23 19 -33.34649 -0.04619 -0.00083 24 24 23 20 54.43483 0.07172 0.00129 24 24 23 21 -157.44815 -0.18000 -0.00324 24 24 23 22 92.96154 0.10329 0.00186 24 24 23 23 1458.69666 1.57860 0.02839 24 24 24 1 -1.14741 -0.00407 -0.00007 24 24 24 2 4.16656 0.01340 0.00024 24 24 24 3 3.09933 0.00996 0.00018 24 24 24 4 -0.88293 -0.00283 -0.00005 24 24 24 6 8.07501 0.02407 0.00043 24 24 24 7 8.18932 0.01824 0.00033 24 24 24 8 7.68167 0.01711 0.00031 24 24 24 9 -1.02391 -0.00223 -0.00004 24 24 24 10 -5.68928 -0.01232 -0.00022 24 24 24 11 13.43931 0.02811 0.00051 24 24 24 12 5.66172 0.01147 0.00021 24 24 24 13 9.14480 0.01777 0.00032 24 24 24 14 -41.42413 -0.07893 -0.00142 24 24 24 15 -15.02913 -0.02776 -0.00050 24 24 24 16 41.23513 0.07143 0.00128 24 24 24 17 20.16000 0.03370 0.00061 24 24 24 18 1.70270 0.00247 0.00004 24 24 24 19 7.57835 0.00935 0.00017 24 24 24 20 112.84052 0.13244 0.00238 24 24 24 21 -384.92648 -0.39202 -0.00705 24 24 24 22 47.50183 0.04702 0.00085 24 24 24 23 823.45837 0.79386 0.01428 24 24 24 24 3314.27539 2.84632 0.05119 Num. of 4th derivatives larger than 0.371D-04: 6481 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,807, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.510120D-06 / 2, 2, 0.810026D-06 / 3, 3, 0.899919D-06 / 4, 4, 0.100885D-05 / 5, 5, 0.177946D-05 / 6, 6, 0.217330D-05 / 7, 7, 0.412915D-05 / 8, 8, 0.732622D-05 / 9, 9, 0.844492D-05 / 10,10, 0.109088D-04 / 11,11, 0.123631D-04 / 12,12, 0.133554D-04 / 13,13, 0.158233D-04 / 14,14, 0.179509D-04 / 15,15, 0.206024D-04 / 16,16, 0.209982D-04 / 17,17, 0.230663D-04 / 18,18, 0.231027D-04 / 19,19, 0.740393D-04 / 20,20, 0.952453D-04 / 21,21, 0.988214D-04 / 22,22, 0.100179D-03 / 23,23, 0.100362D-03 / 24,24, 0.148947D-03 / 1, 1, 1, -.114188D-09 / 1, 1, 2, -.491911D-09 / 1, 2, 2, -.435144D-09 / 2, 2, 2, 0.107221D-08 / 2, 2, 3, -.201899D-08 / 1, 3, 3, -.794900D-09 / 2, 3, 3, 0.846730D-09 / 3, 3, 3, 0.177795D-09 / 1, 1, 4, -.781880D-09 / 2, 2, 4, 0.247218D-08 / 1, 3, 4, -.170525D-08 / 2, 3, 4, 0.534479D-08 / 3, 3, 4, 0.344985D-08 / 2, 4, 4, 0.317957D-08 / 3, 4, 4, 0.825626D-09 / 4, 4, 4, 0.107855D-08 / 1, 2, 5, 0.300556D-08 / 2, 2, 5, -.202835D-08 / 1, 3, 5, -.324808D-08 / 2, 3, 5, 0.542941D-08 / 3, 3, 5, -.748236D-09 / 1, 4, 5, -.325961D-08 / 2, 4, 5, 0.669615D-08 / 3, 4, 5, 0.263744D-08 / 4, 4, 5, 0.167999D-08 / 1, 5, 5, -.819973D-09 / 2, 5, 5, 0.317073D-08 / 3, 5, 5, 0.200859D-08 / 4, 5, 5, 0.695744D-09 / 5, 5, 5, -.156803D-08 / 1, 1, 6, 0.141643D-08 / 1, 2, 6, 0.104596D-08 / 2, 2, 6, 0.152695D-08 / 3, 3, 6, -.733348D-09 / 1, 4, 6, -.102217D-08 / 2, 4, 6, 0.131865D-08 / 3, 4, 6, -.138226D-08 / 4, 4, 6, 0.144069D-08 / 1, 5, 6, -.645311D-09 / 2, 5, 6, 0.257071D-08 / 3, 5, 6, -.330993D-08 / 4, 5, 6, -.571275D-08 / 5, 5, 6, 0.261665D-08 / 1, 6, 6, -.640843D-09 / 5, 6, 6, 0.779059D-09 / 6, 6, 6, 0.208056D-08 / 1, 1, 7, 0.141580D-08 / 1, 2, 7, -.226658D-08 / 2, 2, 7, 0.191640D-08 / 1, 3, 7, -.254465D-08 / 2, 3, 7, 0.264701D-08 / 1, 4, 7, -.176283D-08 / 2, 4, 7, 0.196023D-08 / 3, 4, 7, 0.102390D-08 / 4, 4, 7, 0.154565D-08 / 1, 5, 7, -.402959D-08 / 2, 5, 7, 0.730909D-08 / 3, 5, 7, -.353786D-08 / 4, 5, 7, -.995946D-08 / 5, 5, 7, -.222924D-08 / 1, 6, 7, 0.120227D-08 / 2, 6, 7, -.269021D-08 / 3, 6, 7, 0.554022D-09 / 4, 6, 7, 0.181144D-08 / 5, 6, 7, -.354580D-08 / 6, 6, 7, 0.711469D-09 / 1, 7, 7, 0.402206D-09 / 2, 7, 7, 0.214730D-08 / 3, 7, 7, 0.733595D-09 / 4, 7, 7, 0.812130D-08 / 5, 7, 7, -.110086D-07 / 6, 7, 7, 0.104789D-07 / 7, 7, 7, 0.160768D-07 / 1, 1, 8, 0.582882D-08 / 1, 2, 8, 0.244778D-08 / 2, 2, 8, 0.320848D-08 / 1, 3, 8, 0.190022D-08 / 2, 3, 8, -.340274D-08 / 3, 3, 8, -.208529D-08 / 1, 4, 8, -.200601D-08 / 2, 4, 8, -.788559D-09 / 3, 4, 8, -.251275D-08 / 4, 4, 8, -.690197D-09 / 1, 5, 8, -.355577D-08 / 2, 5, 8, 0.837350D-08 / 4, 5, 8, 0.624223D-09 / 5, 5, 8, 0.163993D-08 / 1, 6, 8, 0.971858D-08 / 2, 6, 8, -.900760D-08 / 3, 6, 8, -.529277D-08 / 4, 6, 8, -.491562D-08 / 5, 6, 8, -.560789D-09 / 6, 6, 8, 0.227849D-08 / 1, 7, 8, -.708006D-08 / 2, 7, 8, 0.930663D-08 / 3, 7, 8, -.258089D-08 / 4, 7, 8, 0.123114D-08 / 5, 7, 8, 0.136002D-08 / 7, 7, 8, -.106915D-07 / 3, 8, 8, 0.250272D-08 / 4, 8, 8, 0.129199D-08 / 5, 8, 8, -.259508D-08 / 6, 8, 8, 0.728513D-08 / 7, 8, 8, 0.206854D-07 / 8, 8, 8, 0.117683D-07 / 1, 1, 9, 0.224746D-08 / 1, 2, 9, 0.957218D-08 / 1, 3, 9, -.435054D-08 / 3, 3, 9, -.562643D-09 / 1, 4, 9, 0.474662D-08 / 2, 4, 9, -.150804D-08 / 3, 4, 9, 0.406287D-08 / 4, 4, 9, -.142083D-08 / 1, 5, 9, 0.302787D-08 / 2, 5, 9, -.960684D-08 / 3, 5, 9, 0.517448D-08 / 4, 5, 9, 0.331676D-08 / 5, 5, 9, 0.384503D-08 / 1, 6, 9, -.471717D-08 / 2, 6, 9, 0.628652D-08 / 3, 6, 9, 0.408013D-08 / 4, 6, 9, -.865583D-09 / 5, 6, 9, 0.378465D-08 / 6, 6, 9, -.114858D-08 / 1, 7, 9, -.380298D-08 / 2, 7, 9, -.653817D-08 / 3, 7, 9, -.350288D-08 / 4, 7, 9, 0.694260D-09 / 5, 7, 9, 0.433092D-08 / 6, 7, 9, 0.439102D-08 / 7, 7, 9, -.223289D-07 / 1, 8, 9, -.135931D-08 / 2, 8, 9, 0.143913D-08 / 3, 8, 9, -.416583D-08 / 4, 8, 9, -.179765D-08 / 5, 8, 9, 0.145009D-07 / 6, 8, 9, 0.112374D-07 / 7, 8, 9, -.470594D-08 / 8, 8, 9, 0.478435D-08 / 1, 9, 9, 0.119303D-08 / 2, 9, 9, -.994929D-09 / 3, 9, 9, 0.212430D-08 / 4, 9, 9, -.433317D-08 / 5, 9, 9, -.333744D-08 / 6, 9, 9, 0.120940D-07 / 7, 9, 9, 0.162165D-07 / 8, 9, 9, 0.382512D-07 / 9, 9, 9, 0.148798D-07 / 1, 1,10, 0.575242D-08 / 1, 2,10, -.380443D-08 / 2, 2,10, 0.347553D-08 / 1, 3,10, -.324428D-08 / 2, 3,10, -.451475D-08 / 1, 4,10, 0.245914D-08 / 2, 4,10, -.500872D-09 / 3, 4,10, 0.307171D-08 / 4, 4,10, 0.464544D-09 / 1, 5,10, -.781459D-09 / 2, 5,10, -.443791D-08 / 3, 5,10, 0.170270D-08 / 4, 5,10, 0.726377D-08 / 5, 5,10, 0.637878D-08 / 1, 6,10, -.102392D-07 / 2, 6,10, -.118557D-07 / 3, 6,10, -.300907D-08 / 4, 6,10, 0.522762D-08 / 5, 6,10, 0.270386D-08 / 6, 6,10, 0.129386D-08 / 1, 7,10, 0.167739D-08 / 2, 7,10, -.202838D-08 / 3, 7,10, -.299160D-08 / 4, 7,10, 0.633341D-08 / 5, 7,10, 0.180401D-07 / 6, 7,10, -.456024D-08 / 7, 7,10, -.628129D-08 / 1, 8,10, 0.692543D-08 / 2, 8,10, -.417421D-08 / 3, 8,10, -.406784D-08 / 4, 8,10, 0.639527D-09 / 5, 8,10, -.698580D-08 / 6, 8,10, -.140897D-08 / 7, 8,10, 0.145737D-07 / 8, 8,10, 0.631243D-08 / 1, 9,10, 0.228974D-08 / 2, 9,10, 0.604639D-08 / 3, 9,10, 0.504071D-09 / 4, 9,10, -.314621D-08 / 5, 9,10, -.139494D-08 / 6, 9,10, -.104126D-07 / 7, 9,10, 0.210545D-07 / 8, 9,10, -.104516D-08 / 9, 9,10, -.276655D-07 / 1,10,10, -.453567D-08 / 2,10,10, -.248933D-08 / 3,10,10, 0.132186D-08 / 5,10,10, -.513858D-08 / 6,10,10, 0.236708D-08 / 7,10,10, 0.118941D-07 / 8,10,10, 0.230609D-07 / 9,10,10, 0.519622D-07 / 10,10,10, -.453556D-08 / 1, 1,11, 0.484254D-09 / 1, 2,11, 0.162364D-08 / 2, 2,11, -.443540D-08 / 1, 3,11, 0.582671D-08 / 2, 3,11, 0.504698D-08 / 3, 3,11, 0.889512D-09 / 1, 4,11, -.120028D-07 / 2, 4,11, -.232676D-08 / 3, 4,11, 0.161369D-08 / 4, 4,11, -.127033D-08 / 1, 5,11, -.123147D-08 / 2, 5,11, 0.929422D-08 / 3, 5,11, -.616253D-08 / 4, 5,11, -.110685D-07 / 5, 5,11, -.138828D-07 / 1, 6,11, -.677242D-08 / 2, 6,11, 0.277446D-08 / 3, 6,11, -.539645D-08 / 4, 6,11, -.292115D-08 / 5, 6,11, -.344269D-08 / 6, 6,11, -.183417D-08 / 1, 7,11, 0.149475D-07 / 2, 7,11, 0.803140D-08 / 3, 7,11, -.962140D-08 / 4, 7,11, -.724681D-08 / 6, 7,11, 0.410678D-08 / 7, 7,11, -.224534D-07 / 1, 8,11, -.444155D-08 / 2, 8,11, 0.355474D-08 / 4, 8,11, 0.443255D-08 / 5, 8,11, 0.703986D-08 / 6, 8,11, 0.651734D-08 / 7, 8,11, 0.381918D-08 / 8, 8,11, 0.106939D-07 / 2, 9,11, -.352224D-08 / 3, 9,11, 0.409251D-08 / 4, 9,11, -.183165D-08 / 5, 9,11, -.196735D-08 / 6, 9,11, 0.408128D-08 / 7, 9,11, 0.285084D-07 / 8, 9,11, 0.333438D-07 / 9, 9,11, 0.853057D-08 / 1,10,11, -.538262D-08 / 2,10,11, -.157334D-08 / 3,10,11, -.165566D-08 / 4,10,11, -.308414D-08 / 5,10,11, 0.483215D-08 / 6,10,11, 0.129781D-08 / 7,10,11, 0.273224D-07 / 8,10,11, 0.150908D-07 / 9,10,11, -.733845D-08 / 10,10,11, 0.305022D-07 / 1,11,11, 0.590067D-09 / 2,11,11, -.601548D-08 / 3,11,11, 0.529656D-08 / 4,11,11, 0.652785D-08 / 5,11,11, 0.984713D-08 / 6,11,11, 0.775584D-08 / 7,11,11, 0.165656D-07 / 8,11,11, 0.345910D-07 / 9,11,11, 0.186589D-07 / 10,11,11, 0.778697D-08 / 11,11,11, 0.148184D-07 / 1, 1,12, 0.835020D-09 / 1, 2,12, 0.163417D-07 / 2, 2,12, -.384995D-08 / 1, 3,12, 0.155170D-08 / 2, 3,12, 0.633693D-08 / 3, 3,12, -.955198D-09 / 1, 4,12, -.413235D-08 / 2, 4,12, -.935597D-09 / 3, 4,12, 0.214830D-08 / 4, 4,12, -.207544D-08 / 1, 5,12, 0.229911D-08 / 2, 5,12, 0.249575D-08 / 3, 5,12, -.967332D-08 / 4, 5,12, 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0.465719D-02 / 21,25,18, 0.598813D+00 / 21,25,19, -.165030D-02 / 21,25,20, -.145511D-01 / 22,25, 1, -.422126D-01 / 22,25, 2, -.159305D-01 / 22,25, 3, -.292366D-01 / 22,25, 4, -.208342D-01 / 22,25, 6, -.252698D-01 / 22,25, 7, -.328921D-01 / 22,25, 8, 0.115932D+00 / 22,25, 9, -.481026D-01 / 22,25,10, -.283682D+00 / 22,25,11, -.127033D+00 / 22,25,12, 0.111341D+00 / 22,25,13, -.534790D+00 / 22,25,14, 0.397166D+00 / 22,25,15, 0.144231D+00 / 22,25,16, -.214604D+00 / 22,25,17, -.296564D-01 / 22,25,18, -.571282D+00 / 22,25,20, 0.993952D-02 / 22,25,21, -.270659D-02 / 23,25, 1, -.857007D-01 / 23,25, 2, -.645640D-01 / 23,25, 3, 0.599195D-01 / 23,25, 4, -.441018D-01 / 23,25, 5, 0.123701D-01 / 23,25, 6, -.713462D-01 / 23,25, 7, 0.163324D+00 / 23,25, 8, -.906160D-01 / 23,25, 9, 0.156304D+00 / 23,25,10, 0.342239D+00 / 23,25,11, -.691804D-01 / 23,25,12, -.199546D+00 / 23,25,13, 0.536530D-01 / 23,25,14, 0.197031D+00 / 23,25,15, 0.497248D-01 / 23,25,16, -.349285D-02 / 23,25,17, 0.496782D+00 / 23,25,18, -.296615D+00 / 23,25,19, -.102870D-02 / 23,25,20, 0.104530D-01 / 23,25,21, -.296866D-01 / 23,25,22, 0.294523D-01 / 24,25, 1, 0.164160D+00 / 24,25, 2, -.296319D+00 / 24,25, 3, 0.374813D+00 / 24,25, 4, 0.454393D+00 / 24,25, 5, 0.541330D+00 / 24,25, 6, 0.461270D-01 / 24,25, 7, -.749526D-01 / 24,25, 8, 0.227517D-01 / 24,25, 9, -.185105D-01 / 24,25,10, 0.810050D-01 / 24,25,11, -.201883D+00 / 24,25,12, 0.994240D-02 / 24,25,13, -.260319D+00 / 24,25,14, -.220381D+00 / 24,25,15, 0.908365D-01 / 24,25,16, 0.228526D+00 / 24,25,17, 0.441582D-01 / 24,25,18, -.945684D-02 / 24,25,19, -.173866D-02 / 24,25,21, 0.180039D-02 / 24,25,22, 0.253838D-02 / 24,25,23, 0.151688D-02 / 2,25, 1, 0.627192D-01 / 3,25, 1, -.152437D+00 / 3,25, 2, 0.504943D-01 / 4,25, 1, 0.673056D-01 / 4,25, 2, -.591523D-01 / 4,25, 3, 0.393543D+00 / 5,25, 1, 0.653965D-01 / 5,25, 3, -.355763D+00 / 5,25, 4, 0.348619D+00 / 6,25, 1, 0.190295D+00 / 6,25, 2, 0.118119D+00 / 6,25, 3, -.346098D+00 / 6,25, 4, -.986214D-01 / 6,25, 5, 0.388305D-01 / 7,25, 1, -.527723D-01 / 7,25, 2, -.108612D+00 / 7,25, 3, 0.284603D+00 / 7,25, 4, 0.117487D+00 / 7,25, 5, -.277126D-01 / 7,25, 6, -.713185D-01 / 8,25, 1, -.894350D-01 / 8,25, 2, 0.285727D+00 / 8,25, 3, -.150789D+00 / 8,25, 4, 0.333040D+00 / 8,25, 5, 0.802677D-01 / 8,25, 6, -.567890D-01 / 8,25, 7, 0.362157D-01 / 9,25, 1, -.148778D+00 / 9,25, 2, -.281742D+00 / 9,25, 3, -.457002D+00 / 9,25, 4, 0.753241D-01 / 9,25, 5, 0.211006D+00 / 9,25, 6, 0.650102D-01 / 9,25, 7, 0.303497D-01 / 9,25, 8, -.194419D-01 / 10,25, 1, -.247420D+00 / 10,25, 2, 0.633684D-01 / 10,25, 3, -.733765D-01 / 10,25, 4, 0.167472D+00 / 10,25, 5, -.361700D+00 / 10,25, 6, -.159696D+00 / 10,25, 7, -.298759D+00 / 10,25, 8, -.547851D-01 / 10,25, 9, 0.115589D-01 / 11,25, 1, 0.328621D+00 / 11,25, 2, -.429063D-01 / 11,25, 3, -.186993D-02 / 11,25, 4, 0.244846D+00 / 11,25, 5, 0.249859D+00 / 11,25, 6, -.594409D-01 / 11,25, 7, -.150551D+00 / 11,25, 8, -.179408D-01 / 11,25, 9, -.286036D-01 / 11,25,10, -.271197D+00 / 12,25, 1, 0.164346D+00 / 12,25, 2, 0.924270D-02 / 12,25, 3, -.370313D-01 / 12,25, 4, 0.142859D+00 / 12,25, 5, -.227072D+00 / 12,25, 6, -.168654D+00 / 12,25, 7, -.421573D+00 / 12,25, 8, 0.157543D+00 / 12,25, 9, 0.316547D+00 / 12,25,10, 0.245409D+00 / 12,25,11, 0.333598D+00 / 13,25, 1, 0.640493D-01 / 13,25, 2, -.153135D+00 / 13,25, 3, 0.219569D+00 / 13,25, 4, 0.221882D+00 / 13,25, 5, 0.344642D+00 / 13,25, 6, 0.332969D-01 / 13,25, 7, 0.361417D-01 / 13,25, 8, 0.964586D-01 / 13,25, 9, -.138006D+00 / 13,25,10, -.122670D+00 / 13,25,11, 0.780091D-01 / 13,25,12, 0.806793D-01 / 14,25, 1, -.267124D-01 / 14,25, 2, -.236920D+00 / 14,25, 3, 0.172451D+00 / 14,25, 4, 0.283305D+00 / 14,25, 5, 0.240461D+00 / 14,25, 6, -.113605D+00 / 14,25, 7, -.106161D+00 / 14,25, 8, 0.104160D+00 / 14,25, 9, 0.116881D+00 / 14,25,10, -.100821D+00 / 14,25,11, -.504511D-01 / 14,25,12, -.261825D-01 / 14,25,13, -.487586D+00 / 15,25, 1, 0.280116D-01 / 15,25, 2, 0.105310D+00 / 15,25, 3, -.950267D-01 / 15,25, 4, -.111100D+00 / 15,25, 5, -.116888D+00 / 15,25, 6, -.107768D-02 / 15,25, 7, -.162803D-01 / 15,25, 8, 0.597739D-01 / 15,25, 9, -.358253D-01 / 15,25,10, -.175902D+00 / 15,25,11, -.127975D+00 / 15,25,12, 0.129733D+00 / 15,25,13, -.696677D-01 / 15,25,14, 0.125601D+00 / 16,25, 1, -.142008D+00 / 16,25, 2, 0.861386D-01 / 16,25, 3, -.231575D+00 / 16,25, 4, -.240948D+00 / 16,25, 5, -.258409D+00 / 16,25, 6, -.293038D-02 / 16,25, 7, -.230131D-01 / 16,25, 8, 0.434332D-01 / 16,25, 9, -.107651D+00 / 16,25,10, -.162612D+00 / 16,25,11, 0.356061D-01 / 16,25,12, -.806594D-01 / 16,25,13, -.586372D+00 / 16,25,14, 0.452484D+00 / 16,25,15, -.754776D-01 / 17,25, 1, 0.217344D+00 / 17,25, 2, 0.163460D+00 / 17,25, 3, -.100620D+00 / 17,25, 4, -.145888D-01 / 17,25, 5, -.789435D-01 / 17,25, 6, -.162180D-01 / 17,25, 7, -.125897D+00 / 17,25, 8, 0.139789D+00 / 17,25, 9, 0.331939D-01 / 17,25,10, -.228645D+00 / 17,25,11, -.140819D+00 / 17,25,12, 0.249713D+00 / 17,25,13, 0.106031D+00 / 17,25,14, 0.254591D-01 / 17,25,15, 0.260438D+00 / 17,25,16, -.157801D-01 / 18,25, 1, -.139103D+00 / 18,25, 2, -.424679D-01 / 18,25, 3, -.153092D-01 / 18,25, 4, 0.422984D-01 / 18,25, 5, 0.152765D-01 / 18,25, 6, 0.173150D+00 / 18,25, 7, -.125566D+00 / 18,25, 8, 0.248109D-01 / 18,25, 9, -.225933D+00 / 18,25,10, -.164891D+00 / 18,25,11, 0.306210D+00 / 18,25,12, 0.149394D+00 / 18,25,13, -.824207D-01 / 18,25,14, -.606683D-01 / 18,25,15, 0.426129D+00 / 18,25,16, -.167578D+00 / 18,25,17, 0.143243D+00 / 19,25, 1, 0.151009D+00 / 19,25, 2, -.248583D+00 / 19,25, 3, -.212352D+00 / 19,25, 4, 0.420095D-01 / 19,25, 5, -.156715D-01 / 19,25, 6, 0.119720D+00 / 19,25, 7, -.314653D-01 / 19,25, 8, -.655959D+00 / 19,25, 9, 0.347831D+00 / 19,25,10, -.129693D+00 / 19,25,11, 0.920323D-01 / 19,25,12, 0.245341D+00 / 19,25,13, -.629721D-01 / 19,25,14, 0.472350D-01 / 19,25,15, -.116271D-01 / 19,25,16, 0.334084D-01 / 19,25,17, 0.624745D-02 / 19,25,18, 0.666918D-02 / 20,25, 1, -.207782D+00 / 20,25, 2, -.923403D-01 / 20,25, 3, -.110547D+00 / 20,25, 4, 0.156541D+00 / 20,25, 5, -.737125D-01 / 20,25, 6, -.972372D-01 / 20,25, 7, -.182405D+00 / 20,25, 8, 0.179773D+00 / 20,25, 9, 0.112464D+00 / 20,25,10, -.295181D+00 / 20,25,11, -.270131D+00 / 20,25,12, 0.260211D+00 / 20,25,13, 0.140798D+00 / 20,25,14, -.291994D-01 / 20,25,15, 0.112841D-01 / 20,25,16, -.421439D-02 / 20,25,17, 0.554205D-01 / 20,25,18, 0.628265D-01 / 20,25,19, 0.254665D-02 / 21,25, 1, -.177858D+00 / 21,25, 2, -.889253D-01 / 21,25, 3, -.863255D-01 / 21,25, 4, 0.121477D+00 / 21,25, 5, -.642859D-01 / 21,25, 6, -.108840D+00 / 21,25, 7, -.128048D+00 / 21,25, 8, 0.143501D+00 / 21,25, 9, 0.124584D+00 / 21,25,10, -.213506D+00 / 21,25,11, -.254157D+00 / 21,25,12, 0.176351D+00 / 21,25,13, 0.781577D-01 / 21,25,14, 0.330204D-01 / 21,25,15, -.798796D-01 / 21,25,16, 0.451699D-01 / 21,25,17, 0.973610D-02 / 21,25,18, 0.881097D-01 / 21,25,20, -.336468D-02 / 22,25, 1, 0.127323D+00 / 22,25, 2, 0.594990D-01 / 22,25, 3, 0.570311D-01 / 22,25, 4, -.962537D-01 / 22,25, 5, 0.394570D-01 / 22,25, 6, 0.698305D-01 / 22,25, 7, 0.940356D-01 / 22,25, 8, -.978670D-01 / 22,25, 9, -.907131D-01 / 22,25,10, 0.127047D+00 / 22,25,11, 0.181559D+00 / 22,25,12, -.124112D+00 / 22,25,13, -.116709D+00 / 22,25,14, 0.479622D-01 / 22,25,15, 0.162007D+00 / 22,25,16, -.360727D-01 / 22,25,17, -.827979D-01 / 22,25,18, -.448409D-01 / 22,25,19, -.217253D-02 / 22,25,20, 0.738574D-02 / 22,25,21, 0.364827D-02 / 23,25, 1, -.444057D-01 / 23,25, 2, -.474282D-01 / 23,25, 3, 0.126689D-01 / 23,25, 4, -.383426D-02 / 23,25, 5, -.639586D-02 / 23,25, 6, -.831367D-01 / 23,25, 7, 0.697510D-01 / 23,25, 8, 0.918364D-02 / 23,25, 9, 0.127114D+00 / 23,25,10, 0.796263D-01 / 23,25,11, -.604947D-01 / 23,25,12, 0.471120D-02 / 23,25,14, 0.355715D-01 / 23,25,15, 0.687948D+00 / 23,25,16, -.174886D+00 / 23,25,17, -.524565D+00 / 23,25,18, 0.171529D+00 / 23,25,19, 0.145327D-02 / 23,25,20, 0.277906D-01 / 23,25,21, 0.164717D-01 / 23,25,22, -.165326D-01 / 24,25, 1, 0.542940D-02 / 24,25, 2, -.145645D-02 / 24,25, 3, 0.218417D-02 / 24,25, 4, 0.171480D-02 / 24,25, 5, 0.904543D-02 / 24,25, 6, -.229012D-01 / 24,25, 7, 0.205687D-01 / 24,25, 8, 0.552072D-02 / 24,25, 9, 0.533439D-02 / 24,25,10, -.320901D-01 / 24,25,11, 0.481070D-01 / 24,25,12, -.643568D-02 / 24,25,13, 0.590877D-01 / 24,25,14, 0.588529D-01 / 24,25,15, -.248797D-01 / 24,25,16, -.546551D-01 / 24,25,17, -.110784D-01 / 24,25,22, -.147840D-02 / ***************** 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) -1.80392 0.02952 -1.85110 0.20855 0.08963 0.00278 Q( 2) -1.30354 -0.47928 0.70523 -0.58840 0.56926 -0.04434 Q( 3) 1.07243 0.16637 1.68453 -0.12054 -0.08605 1.14050 Q( 4) 1.74780 -0.28871 1.24735 -0.11377 0.44723 -1.43548 Q( 5) -2.54902 -0.41625 -3.07626 0.20722 0.23565 -1.88718 Q( 6) 2.46583 -0.57288 0.68341 0.29290 1.00837 2.12866 Q( 7) -0.32643 -0.09547 0.74605 1.67144 -0.24537 -0.04818 Q( 8) 0.04253 -1.09903 0.00156 -0.48045 -1.01076 -0.61392 Q( 9) -1.79796 0.02549 -1.27062 -0.94630 2.38736 -0.50690 Q( 10) -0.37837 0.66298 0.48536 -0.52511 0.62006 0.04117 Q( 11) 1.62933 0.21461 0.90379 1.47997 0.09583 -0.63053 Q( 12) 0.52340 -0.37152 1.82841 -0.78700 -0.26376 0.97958 Q( 13) -1.10408 0.78906 1.17701 0.59683 -3.17847 1.15006 Q( 14) -2.10155 0.82699 -2.69313 -1.58844 -1.78393 -1.80877 Q( 15) 3.05819 3.60138 1.13772 -1.08273 -1.01512 1.33000 Q( 16) -8.25135 -1.81912 -0.88708 -0.93122 0.53793 -7.85262 Q( 17) -5.56363 3.22158 -2.32022 -1.48443 -0.37042 -7.40531 Q( 18) -4.13009 1.53770 -9.96777 2.67136 -0.18859 -10.69466 Q( 19) -7.31447 -0.60066 -3.70547 0.28814 -0.02822 -14.72361 Q( 20) -3.28512 3.93546 10.82287 -0.40139 -0.17134 8.34785 Q( 21) 3.80419 2.78122 -12.99864 -1.46016 -0.22690 -9.32755 Q( 22) 0.11915 -9.07145 -1.18342 -1.02313 -1.11220 -0.64282 Q( 23) 0.25165 0.72359 -1.66338 -0.60194 0.92850 -0.26889 Q( 24) 0.88610 -0.02652 -1.64297 -1.41170 0.26881 -1.44874 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00017 -0.00002 -0.00001 Q( 2) 0.00016 0.00001 0.00003 Q( 3) 0.00005 -0.00003 -0.00003 Q( 4) 0.00001 -0.00000 -0.00002 Q( 5) 0.00005 0.00005 0.00001 Q( 6) 0.00026 -0.00004 -0.00000 Q( 7) -0.00058 0.00006 -0.00014 Q( 8) -0.00050 -0.00014 -0.00004 Q( 9) 0.00030 0.00002 -0.00016 Q( 10) 0.00101 0.00011 0.00018 Q( 11) 0.00026 0.00009 0.00001 Q( 12) 0.00040 0.00004 0.00025 Q( 13) 0.00034 0.00015 0.00002 Q( 14) 0.00103 0.00008 0.00021 Q( 15) 0.00072 0.00024 0.00019 Q( 16) 0.00093 0.00005 0.00019 Q( 17) 0.00035 0.00014 0.00017 Q( 18) -0.00003 0.00079 0.00042 Q( 19) 0.00025 0.00010 -0.00001 Q( 20) -0.00010 0.00012 0.00003 Q( 21) -0.00054 0.00006 0.00017 Q( 22) -0.00074 0.00014 0.00021 Q( 23) 0.00012 0.00047 0.00016 Q( 24) 0.00057 0.00003 0.00007 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 5.13344 -0.48264 -0.42030 Q( 2) 4.78321 0.31253 0.76068 Q( 3) 1.42508 -0.85855 -0.83778 Q( 4) 0.25420 -0.14365 -0.46307 Q( 5) 1.55218 1.63140 0.21662 Q( 6) 7.88938 -1.30681 -0.06329 Q( 7) -17.44278 1.83063 -4.14655 Q( 8) -15.01899 -4.12705 -1.29884 Q( 9) 8.97954 0.67970 -4.90500 Q( 10) 30.17941 3.36276 5.47235 Q( 11) 7.89215 2.64684 0.32090 Q( 12) 12.00781 1.12894 7.57169 Q( 13) 10.34273 4.48236 0.48287 Q( 14) 30.85245 2.32632 6.42937 Q( 15) 21.73362 7.27474 5.77709 Q( 16) 27.83877 1.48657 5.66364 Q( 17) 10.50540 4.09405 5.15026 Q( 18) -1.00047 23.82645 12.66730 Q( 19) 7.45214 2.89002 -0.41106 Q( 20) -2.95426 3.65868 0.77875 Q( 21) -16.10913 1.78835 5.04338 Q( 22) -22.30506 4.10787 6.21094 Q( 23) 3.45140 14.01764 4.74755 Q( 24) 16.99631 0.81061 2.10480 ================================================== 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 -0.1015934873D-05 -0.3045696128D-01 TauP bbaa -0.7969856992D-06 -0.2389303018D-01 TauP bbbb -0.3522889099D-06 -0.1056135582D-01 TauP ccaa -0.9577806444D-07 -0.2871354136D-02 TauP ccbb -0.1559154601D-06 -0.4674227904D-02 TauP cccc -0.9011258114D-07 -0.2701507220D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046273086 | [2B-A-C]/[A-C] Delta : 0.2476863457 | [B-C]/[A-C] Sigma : 7.0746458702 | [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 : 0.5530018638D-07 0.1657857880D-02 DELTA K : 0.1024142851D-06 0.3070303025D-02 DELTA JK : 0.9626924682D-07 0.2886079413D-02 delta J : 0.1638602055D-07 0.4912405376D-03 delta K : 0.1289987181D-06 0.3867284278D-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 0.282299762 0.282299729 8463.13298 b 0.150861295 0.150861427 4522.71181 c 0.107587438 0.107587339 3225.38729 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5121985604D-07 0.1535532654D-02 DJK 0.1207512288D-06 0.3620030770D-02 DK 0.8201263339D-07 0.2458676895D-02 dJ 0.1638602055D-07 0.4912405376D-03 R5 -0.3563246690D-07 -0.1068234484D-02 R6 -0.2040165168D-08 -0.6116261303D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4618321286D-07 0.1384537890D-02 D JK : 0.1509710879D-06 0.4525999354D-02 D K : 0.5682941747D-07 0.1703703075D-02 d 1 : -0.1638602055D-07 -0.4912405376D-03 d 2 : -0.4558486760D-08 -0.1366599950D-03 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 0.282299762 0.282299775 8463.13434 b 0.150861295 0.150861151 4522.70352 c 0.107587438 0.107587579 3225.39447 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.8807222747D-07 0.2640338955D-02 DJK 0.2223483947D-06 0.6665837177D-02 DK -0.5643690388D-07 -0.1691935813D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5121985604D-07 0.1535532654D-02 DJK 0.1207512288D-06 0.3620030770D-02 DK 0.8201263339D-07 0.2458676895D-02 dJ 0.1638602055D-07 0.4912405376D-03 R5 -0.3563246690D-07 -0.1068234484D-02 R6 -0.2040165168D-08 -0.6116261303D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.2822998 A00= 0.2800576 A0= 0.2800576 Be= 0.1508613 B00= 0.1496031 B0= 0.1496030 Ce= 0.1075874 C00= 0.1066392 C0= 0.1066394 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 8463.134 A00= 8395.915 A0= 8395.915 Be= 4522.708 B00= 4484.989 B0= 4484.985 Ce= 3225.390 C00= 3196.964 C0= 3196.968 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3375299653D-12 0.1011889379D-01 Phi aab 0.1321617900D-11 0.3962110789D-01 Phi aac -0.4267378064D-12 -0.1279327759D-01 Phi abb 0.1107729450D-12 0.3320889347D-02 Phi abc -0.1112315221D-12 -0.3334637143D-02 Phi acc 0.3979283839D-13 0.1192959283D-02 Phi bbb 0.5935584895D-13 0.1779443585D-02 Phi bbc -0.3141471823D-13 -0.9417895596D-03 Phi bcc -0.6194415174D-14 -0.1857038951D-03 Phi ccc 0.9297126750D-15 0.2787208481D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5046273086 | [2B-A-C]/[A-C] Delta : 0.2476863457 | [B-C]/[A-C] Sigma : 7.0746458702 | [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 : 0.3014278081D-13 0.9036578351D-03 Phi K : 0.3291450198D-12 0.9867519452D-02 Phi JK : 0.2961812559D-12 0.8879290671D-02 Phi KJ : -0.3179390912D-12 -0.9531574164D-02 phi j : 0.1460653407D-13 0.4378928751D-03 phi k : 0.2048986051D-11 0.6142705645D-01 phi jk : 0.1741430614D-12 0.5220677643D-02 rho : -0.2518321592D-08 mu : 0.7056940011D-13 nu : 0.3256927518D-14 lambda : 0.5710009746D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.8428086587D-14 0.2526676794D-03 H K : -0.9803575687D-12 -0.2939038052D-01 H JK : -0.1347459738D-12 -0.4039582670D-02 H KJ : 0.1444205421D-11 0.4329618931D-01 h 1 : 0.9648563701D-14 0.2892566628D-03 h 2 : 0.1085734711D-13 0.3254950778D-03 h 3 : 0.4957970367D-14 0.1486362123D-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 0.015892 0.015892 0.068643 2 0.019360 0.019360 0.101873 3 0.019378 0.019378 0.102059 4 0.019511 0.019511 0.103461 5 0.019873 0.019873 0.107345 6 0.022541 0.022541 0.138091 7 0.040352 0.040412 0.442552 8 0.040384 0.040444 0.443250 9 0.042326 0.042414 0.486905 10 0.042730 0.042826 0.496259 11 0.045777 0.045938 0.569560 12 0.048758 0.049011 0.646143 13 0.053072 0.053519 0.765542 14 0.055161 0.055733 0.826991 15 0.058723 0.059563 0.937239 16 0.066742 0.068482 1.210685 17 0.071656 0.074187 1.395553 18 0.095447 0.105001 2.476086 19 0.131564 0.164055 4.704438 20 0.145395 0.191013 5.745625 21 0.193100 0.303393 10.134458 22 0.204453 0.334645 11.361176 23 0.215499 0.366730 12.621987 24 0.271556 0.555204 20.042613 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.030733 0.058236 2 -0.001010 0.000396 3 0.011075 0.007599 4 0.011273 0.016606 5 0.004307 0.039643 6 -0.020689 -0.053419 7 0.001350 0.001374 8 -0.003648 -0.004304 9 -0.016653 -0.016750 10 -0.018708 -0.033815 11 0.016887 0.021123 12 0.016939 0.019194 13 0.002843 0.004393 14 -0.009870 -0.007550 15 0.003630 -0.001102 16 -0.037041 -0.038381 17 -0.046527 -0.052559 18 -0.060843 -0.067872 19 -0.050729 -0.062181 20 0.039035 0.045390 21 -0.039008 -0.061533 22 -0.007210 -0.006410 23 -0.052428 -0.077992 24 0.035959 0.049463 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.044245 0.053660 Y(1) (Angs) 0.037186 0.040495 Z(1) (Angs) 0.021764 0.023374 X(2) (Angs) 0.038536 0.040117 Y(2) (Angs) 0.036694 0.040789 Z(2) (Angs) 0.039596 0.042615 X(3) (Angs) 0.040587 0.048072 Y(3) (Angs) 0.033713 0.037472 Z(3) (Angs) 0.017642 0.020365 X(4) (Angs) 0.205582 0.255726 Y(4) (Angs) 0.151424 0.172522 Z(4) (Angs) 0.070856 0.073867 X(5) (Angs) 0.027727 0.032979 Y(5) (Angs) 0.018547 0.023214 Z(5) (Angs) 0.011165 0.014326 X(6) (Angs) 0.147094 0.161300 Y(6) (Angs) 0.139157 0.174433 Z(6) (Angs) 0.206601 0.268274 X(7) (Angs) 0.118364 0.119794 Y(7) (Angs) 0.112829 0.114995 Z(7) (Angs) 0.080647 0.082084 X(8) (Angs) 0.087386 0.094441 Y(8) (Angs) 0.141572 0.161400 Z(8) (Angs) 0.162222 0.208802 X(9) (Angs) 0.172235 0.222199 Y(9) (Angs) 0.146161 0.172625 Z(9) (Angs) 0.076286 0.079316 X(10) (Angs) 0.151083 0.185412 Y(10) (Angs) 0.097971 0.100460 Z(10) (Angs) 0.149145 0.190617 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.162796 1.168159 1.170212 Y(1) (Angs) 1.256120 1.262534 1.263348 Z(1) (Angs) -0.104121 -0.103717 -0.103090 X(2) (Angs) 0.496062 0.498215 0.498725 Y(2) (Angs) -0.020616 -0.021217 -0.020959 Z(2) (Angs) 0.386703 0.389729 0.389091 X(3) (Angs) 1.117753 1.123396 1.124324 Y(3) (Angs) -1.188433 -1.192982 -1.192850 Z(3) (Angs) -0.098582 -0.101628 -0.102858 X(4) (Angs) 1.000428 1.001210 1.004195 Y(4) (Angs) -1.223591 -1.243452 -1.248180 Z(4) (Angs) -1.056922 -1.041896 -1.027996 X(5) (Angs) -1.305534 -1.311354 -1.312986 Y(5) (Angs) 0.058311 0.057431 0.056359 Z(5) (Angs) -0.065131 -0.066179 -0.066217 X(6) (Angs) -1.644026 -1.661184 -1.663007 Y(6) (Angs) -1.097083 -1.072789 -1.051159 Z(6) (Angs) 0.531837 0.548431 0.552828 X(7) (Angs) 0.559219 0.559755 0.557842 Y(7) (Angs) -0.094058 -0.095371 -0.095289 Z(7) (Angs) 1.470922 1.482924 1.482226 X(8) (Angs) 2.224873 2.230139 2.222127 Y(8) (Angs) 1.221627 1.230596 1.234228 Z(8) (Angs) 0.144673 0.138964 0.135184 X(9) (Angs) 1.065149 1.069337 1.074180 Y(9) (Angs) 1.356975 1.368463 1.372797 Z(9) (Angs) -1.188421 -1.186267 -1.174441 X(10) (Angs) 0.719616 0.731566 0.742050 Y(10) (Angs) 2.136640 2.143980 2.138146 Z(10) (Angs) 0.364028 0.364722 0.359920 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.521676 0.000000 3 O 2.444974 1.409183 0.000000 4 H 2.661421 1.945658 0.966134 0.000000 5 S 2.743888 1.859068 2.725401 2.818579 0.000000 6 H 3.717561 2.399963 2.834289 3.087603 1.343831 7 H 2.160566 1.088537 1.993228 2.803659 2.420739 8 H 1.091373 2.142553 2.663320 2.987003 3.723049 9 H 1.093350 2.168555 2.769407 2.584725 2.927192 10 H 1.091278 2.168927 3.380626 3.659113 2.933404 6 7 8 9 10 6 H 0.000000 7 H 2.596580 0.000000 8 H 4.527106 2.502871 0.000000 9 H 4.039965 3.071411 1.772122 0.000000 10 H 4.008981 2.495387 1.775152 1.771262 0.000000 Interatomic angles: C1-C2-O3=113.0131 C1-C2-H4= 99.5469 C1-O3-H4= 92.0846 C2-O3-H4=108.5528 C1-C2-S5=108.0952 C1-O3-S5= 63.8345 O3-C2-S5=112.2729 H4-C1-S5= 62.8368 H4-C2-S5= 95.574 H4-O3-S5= 85.4601 C1-C2-H6=141.8646 C1-O3-H6= 89.2111 O3-C2-H6= 92.4367 H4-C2-H6= 89.9257 H4-O3-H6= 95.9392 C1-S5-H6=127.4614 C2-S5-H6= 95.7179 O3-S5-H6= 80.5672 H4-S5-H6= 88.3587 C1-C2-H7=110.6379 C1-H7-O3= 71.9892 O3-C2-H7=105.159 H4-C1-H7= 70.2259 H4-C2-H7=133.0216 H4-O3-H7=140.0868 C1-H7-S5= 73.3388 S5-C2-H7=107.5279 O3-H7-S5= 75.568 H4-H7-S5= 64.8157 C1-H7-H6=102.4032 H6-C2-H7= 87.7788 O3-H7-H6= 74.9833 H4-H7-H6= 69.624 H6-S5-H7= 81.8385 C2-C1-H8=109.0472 O3-C1-H8= 89.1871 O3-C2-H8= 94.911 H4-C1-H8= 96.4038 H4-C2-H8= 93.7554 H4-O3-H8=100.021 S5-C1-H8=149.1363 S5-C2-H8=136.8762 S5-O3-H8= 87.3943 S5-H4-H8= 79.7181 H6-C2-H8=170.5433 H6-O3-H8=110.8288 H7-C1-H8= 94.9293 H7-C2-H8= 96.0166 O3-H7-H8= 71.6325 H4-H7-H8= 68.2406 S5-H7-H8= 98.2403 H6-H7-H8=125.177 C2-C1-H9=110.9865 O3-C1-H9= 95.3264 O3-C2-H9= 99.2383 C1-H9-H4= 81.934 H4-C2-H9= 77.6322 O3-H4-H9= 90.6355 S5-C1-H9= 88.5112 S5-C2-H9= 92.9125 S5-O3-H9= 64.3729 S5-H4-H9= 65.4375 H6-C2-H9=124.2545 H6-O3-H9= 92.258 H6-S5-H9=139.1051 H7-C1-H9=139.0828 H7-C2-H9=138.6857 H7-O3-H9= 78.4578 H7-H4-H9= 69.3647 H7-S5-H9= 69.3629 H8-C1-H9=108.4155 C2-H8-H9= 66.4973 O3-H8-H9= 74.2385 H4-H9-H8= 84.368 S5-H9-H8=101.973 H7-H8-H9= 90.1859 C2-C1-H10=111.1418 O3-C1-H10=142.966 O3-C2-H10=140.822 H4-C1-H10=151.7131 H4-C2-H10=125.4846 S5-C1-H10= 88.9002 S5-C2-H10= 93.1596 O3-S5-H10= 73.2651 H4-S5-H10= 78.9827 H6-C2-H10=122.5927 H6-S5-H10=135.8945 H7-C1-H10= 94.4761 H7-C2-H10= 94.1023 O3-H7-H10= 97.0951 H4-H7-H10= 87.1392 S5-H7-H10= 73.2487 H6-H7-H10=103.8528 H8-C1-H10=108.8394 C2-H8-H10= 66.4648 O3-H8-H10= 97.1944 H4-H8-H10= 97.1272 S5-H10-H8=101.6615 H7-H10-H8= 69.4231 H9-C1-H10=108.3452 C2-H9-H10= 65.909 O3-H9-H10= 93.6329 H4-H9-H10=112.954 S5-H9-H10= 72.5999 H7-H10-H9= 90.4488 H8-H9-H10= 60.1292 Dihedral angles: H4-O3-C2-C1= -65.59 S5-C2-O3-C1= 122.59 S5-C2-H4-C1= 109.44 S5-O3-H4-C1= 63.54 S5-C2-O3-H4= 57. H6-C2-O3-C1= 150.86 H6-C2-H4-C1= 142.88 H6-O3-H4-C1= 89.42 H6-C2-O3-H4= 85.27 H6-S5-C2-C1=-176.54 H6-S5-O3-C1=-153.59 H6-S5-C2-O3= 58.13 H6-S5-C1-H4= 57.47 H6-S5-C2-H4= 81.5 H6-S5-O3-H4= 111.84 H7-C2-O3-C1=-120.78 H7-C2-H4-C1=-130.23 H4-O3-H7-C1= -45.29 H7-C2-O3-H4= 173.62 H7-C2-S5-C1= 119.48 S5-H7-O3-C1= 76.84 H7-C2-S5-O3=-115.19 S5-H7-C1-H4= -69.72 H7-C2-S5-H4=-138.57 S5-H7-O3-H4= 31.55 H6-H7-O3-C1= 108.73 H7-C2-H6-O3=-105.09 H6-H7-C1-H4= -59.35 H6-H7-O3-H4= 63.44 H6-S5-H7-C1= 159.94 H7-C2-S5-H6= -57.07 H6-S5-H7-O3= 84.79 H6-S5-H7-H4= 92.13 H8-C1-C2-O3= -54.55 H8-C1-C2-H4= -80.32 H8-C1-O3-H4=-110.12 H8-C2-O3-H4= -88.77 H8-C1-C2-S5=-179.44 H8-C1-O3-S5= 165.98 H8-C2-S5-O3= 124.94 H8-C1-S5-H4= -52.1 H8-C2-S5-H4= 101.56 H8-O3-S5-H4= 100.27 H8-C1-C2-H6= 177.44 H8-C1-O3-H6= 153.97 H8-C2-H6-O3= 140.99 H8-C1-S5-H6= 5.37 H8-C2-S5-H6=-176.93 H8-O3-S5-H6=-147.89 H8-H4-S5-H6=-129.32 H8-C1-C2-H7= 63.07 H8-C1-H7-O3= -84.92 H8-C2-H7-O3= -96.76 H8-C1-H7-H4= -95.05 H8-C2-H7-H4=-100.86 H8-H7-O3-H4= -72.41 H8-C1-H7-S5=-164.76 H8-C2-H7-S5= 143.41 H8-H7-S5-O3= 68.53 H8-H7-S5-H4= 61.18 H8-C1-H7-H6=-154.4 H8-C2-H7-H6= 171.31 H8-H7-H6-O3= 53.97 H8-H7-S5-H6= 153.32 H9-C1-C2-O3= 64.82 H9-C1-C2-H4= 39.05 H9-C1-O3-H4= -1.7 H9-C2-O3-H4= -40.02 H9-C1-C2-S5= -60.08 H9-C1-O3-S5= -85.6 H9-C2-S5-O3= 101.22 S5-C1-H9-H4= -62.13 H9-C2-S5-H4= 77.85 H9-H4-O3-S5= 64.26 H9-C1-C2-H6= -63.2 H9-C1-O3-H6= -97.61 H9-C2-H6-O3= 102.91 H9-H4-O3-H6= 90.14 H9-C1-S5-H6= 130.29 H9-C2-S5-H6= 159.35 H9-O3-S5-H6=-179.36 H9-H4-S5-H6=-164.34 H9-C1-C2-H7=-177.57 H9-C1-H7-O3= 40.79 H9-C2-H7-O3=-124.07 H7-C1-H9-H4= -29.94 H9-C2-H7-H4=-128.17 H9-H4-O3-H7= 37.41 H9-C1-H7-S5= -39.06 H9-C2-H7-S5= 116.11 H9-O3-H7-S5= 66.91 H9-H4-H7-S5= 74.54 H9-C1-H7-H6= -28.69 H9-C2-H7-H6= 144.01 H9-O3-H7-H6= 98.8 H9-H4-H7-H6= 107.64 H9-S5-H7-H6=-150.46 H9-C1-H8-C2=-120.95 H9-C1-H8-O3= -95.34 H9-H8-C2-O3= 98. H8-C1-H9-H4= 91.56 H9-H8-C2-H4= 69.85 H8-H9-H4-O3= 34.33 H9-H8-C2-S5= -32.41 H9-H8-O3-S5= -49.85 H8-H9-H4-S5= 107. H9-H8-C2-H6= -42.86 H9-H8-O3-H6= -65.27 H8-H9-S5-H6= -52.28 H9-C1-H8-H7=-145.91 H9-H8-C2-H7=-156.16 H9-H8-H7-O3= 67.32 H7-H8-H9-H4= -55.19 H9-H8-H7-S5= -4.42 H9-H8-H7-H6= 11.93 H10-C1-C2-O3=-174.54 H10-C1-C2-H4= 159.7 H10-C1-O3-H4= 128.73 H10-C2-O3-H4= -69.65 H10-C1-C2-S5= 60.57 H10-C1-O3-S5= 44.82 H10-C2-S5-O3= 149.49 H10-C1-S5-H4=-178.79 H10-C2-S5-H4= 126.12 H10-S5-O3-H4=-104.06 H10-C1-C2-H6= 57.45 H10-C1-O3-H6= 32.81 H10-C2-H6-O3= 161.46 H10-C1-S5-H6=-121.32 H10-C2-S5-H6=-152.38 H10-S5-H6-O3= -53.79 H10-C1-C2-H7= -56.92 H10-C1-H7-O3= 165.7 H10-C2-H7-O3=-145.55 H10-C1-H7-H4= 155.57 H10-C2-H7-H4=-149.65 H10-H7-O3-H4= -39.06 H10-C1-H7-S5= 85.85 H10-C2-H7-S5= 94.62 H10-H7-S5-O3= 102.16 H10-H7-S5-H4= 94.82 H10-C1-H7-H6= 96.22 H10-C2-H7-H6= 122.53 H10-H7-H6-O3= 93.76 H10-H7-S5-H6=-173.05 H10-C1-H8-C2= 121.4 H10-C1-H8-O3= 147. H10-H8-C2-O3= 163.99 H10-C1-H8-H4= 167.05 H10-H8-C2-H4= 135.84 H10-H8-O3-H4= 90.97 H10-H8-C2-S5= 33.58 H10-H8-O3-S5= 6.05 H8-H10-S5-H4= -13.93 H10-H8-C2-H6= 23.13 H10-H8-O3-H6= -9.38 H8-H10-S5-H6= 62.02 H10-C1-H8-H7= 96.44 H10-H8-C2-H7= -90.17 H8-H10-H7-O3= -51.8 H8-H10-H7-H4= -59.82 H8-H10-H7-S5=-124.36 H8-H10-H7-H6=-128.02 H10-C1-H9-C2=-122.29 H10-C1-H9-O3=-151.11 H10-H9-C2-O3=-155.24 H10-C1-H9-H4=-150.47 H10-H9-C2-H4=-173.29 H10-H9-H4-O3= -19.85 H10-C1-H9-S5= -88.35 H10-H9-C2-S5= 91.64 H10-H9-O3-S5= 66.54 H10-H9-H4-S5= 52.82 H10-H9-C2-H6= 105.39 H10-H9-O3-H6= 66.24 H10-H9-S5-H6=-105.41 H10-H9-C2-H7= -29.34 H9-H10-H7-O3= 5.67 H7-H10-H9-H4= 2.76 H9-H10-H7-S5= -66.88 H9-H10-H7-H6= -70.55 H10-C1-H9-H8= 117.97 H10-H9-H8-C2= 75.45 H10-H9-H8-O3= 108.3 H10-H9-H8-H4= 120.57 H8-H9-H10-H7= -65.76 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.529814 0.000000 3 O 2.455925 1.416092 0.000000 4 H 2.681048 1.948439 0.949516 0.000000 5 S 2.757112 1.867773 2.737297 2.827060 0.000000 6 H 3.726153 2.407072 2.861977 3.105899 1.333238 7 H 2.175199 1.097435 2.008295 2.808504 2.433951 8 H 1.089823 2.151622 2.675163 3.004265 3.736385 9 H 1.092200 2.177419 2.782151 2.616789 2.939573 10 H 1.089493 2.177879 3.392098 3.677768 2.951760 6 7 8 9 10 6 H 0.000000 7 H 2.600230 0.000000 8 H 4.540445 2.520833 0.000000 9 H 4.052732 3.086594 1.767118 0.000000 10 H 4.013304 2.508902 1.769451 1.766659 0.000000 Interatomic angles: C1-C2-O3=112.8994 C1-C2-H4=100.1569 C1-O3-H4= 93.1326 C2-O3-H4=109.3157 C1-C2-S5=108.072 C1-O3-S5= 63.8638 O3-C2-S5=112.202 H4-C1-S5= 62.6268 H4-C2-S5= 95.5765 H4-O3-S5= 85.5635 C1-C2-H6=141.3276 C1-O3-H6= 88.6212 O3-C2-H6= 93.293 H4-C2-H6= 90.3433 H4-O3-H6= 95.8517 C1-S5-H6=127.7908 C2-S5-H6= 96.0845 O3-S5-H6= 81.4956 H4-S5-H6= 89.0637 C1-C2-H7=110.6986 C1-H7-O3= 71.7701 O3-C2-H7=105.3653 H4-C1-H7= 69.777 H4-C2-H7=132.4584 H4-O3-H7=140.7374 C1-H7-S5= 73.2368 S5-C2-H7=107.477 O3-H7-S5= 75.3982 H4-H7-S5= 64.807 C1-H7-H6=102.2053 H6-C2-H7= 87.4271 O3-H7-H6= 75.5649 H4-H7-H6= 69.9712 H6-S5-H7= 81.6682 C2-C1-H8=109.2881 O3-C1-H8= 89.3279 O3-C2-H8= 94.9112 H4-C1-H8= 96.385 H4-C2-H8= 94.1017 H4-O3-H8=100.9791 S5-C1-H8=149.3725 S5-C2-H8=136.6279 S5-O3-H8= 87.3046 S5-H4-H8= 79.6311 H6-C2-H8=169.727 H6-O3-H8=110.1237 H7-C1-H8= 95.269 H7-C2-H8= 96.331 O3-H7-H8= 71.389 H4-H7-H8= 68.3817 S5-H7-H8= 97.8776 H6-H7-H8=124.8963 C2-C1-H9=111.1903 O3-C1-H9= 95.5183 O3-C2-H9= 99.2747 C1-H9-H4= 81.4233 H4-C2-H9= 78.5116 O3-H4-H9= 89.8985 S5-C1-H9= 88.5397 S5-C2-H9= 92.8989 S5-O3-H9= 64.3545 S5-H4-H9= 65.2311 H6-C2-H9=124.1835 H6-O3-H9= 91.7753 H6-S5-H9=140.0174 H7-C1-H9=139.3072 H7-C2-H9=138.5394 H7-O3-H9= 78.4023 H7-H4-H9= 69.2473 H7-S5-H9= 69.3853 H8-C1-H9=108.163 C2-H8-H9= 66.674 O3-H8-H9= 74.4233 H4-H9-H8= 84.1373 S5-H9-H8=102.2073 H7-H8-H9= 90.32 C2-C1-H10=111.3914 O3-C1-H10=143.2485 O3-C2-H10=140.4761 H4-C1-H10=151.8502 H4-C2-H10=125.9827 S5-C1-H10= 89.2773 S5-C2-H10= 93.3906 O3-S5-H10= 73.0937 H4-S5-H10= 79.0187 H6-C2-H10=122.0867 H6-S5-H10=135.5244 H7-C1-H10= 94.5513 H7-C2-H10= 94.1637 O3-H7-H10= 96.7159 H4-H7-H10= 87.3307 S5-H7-H10= 73.3183 H6-H7-H10=103.5224 H8-C1-H10=108.5697 C2-H8-H10= 66.6554 O3-H8-H10= 97.3973 H4-H8-H10= 97.4004 S5-H10-H8=101.6911 H7-H10-H8= 69.7647 H9-C1-H10=108.1458 C2-H9-H10= 66.0828 O3-H9-H10= 93.7614 H4-H9-H10=112.6278 S5-H9-H10= 72.9274 H7-H10-H9= 90.72 H8-H9-H10= 60.096 Dihedral angles: H4-O3-C2-C1= -66.46 S5-C2-O3-C1= 122.42 S5-C2-H4-C1= 109.52 S5-O3-H4-C1= 63.47 S5-C2-O3-H4= 55.96 H6-C2-O3-C1= 150.84 H6-C2-H4-C1= 142.58 H6-O3-H4-C1= 88.93 H6-C2-O3-H4= 84.37 H6-S5-C2-C1=-175.27 H6-S5-O3-C1=-152.51 H6-S5-C2-O3= 59.61 H6-S5-C1-H4= 58.6 H6-S5-C2-H4= 82.12 H6-S5-O3-H4= 111.8 H7-C2-O3-C1=-120.93 H7-C2-H4-C1=-130.59 H4-O3-H7-C1= -46.87 H7-C2-O3-H4= 172.61 H7-C2-S5-C1= 119.51 S5-H7-O3-C1= 76.82 H7-C2-S5-O3=-115.38 S5-H7-C1-H4= -69.71 H7-C2-S5-H4=-137.89 S5-H7-O3-H4= 29.95 H6-H7-O3-C1= 108.34 H7-C2-H6-O3=-105.25 H6-H7-C1-H4= -60.1 H6-H7-O3-H4= 61.47 H6-S5-H7-C1= 161.24 H7-C2-S5-H6= -55.76 H6-S5-H7-O3= 86.26 H6-S5-H7-H4= 93.04 H8-C1-C2-O3= -54.43 H8-C1-C2-H4= -79.8 H8-C1-O3-H4=-110.21 H8-C2-O3-H4= -89.44 H8-C1-C2-S5=-179.14 H8-C1-O3-S5= 166.28 H8-C2-S5-O3= 124.52 H8-C1-S5-H4= -51.05 H8-C2-S5-H4= 102.01 H8-O3-S5-H4= 101.24 H8-C1-C2-H6= 176.7 H8-C1-O3-H6= 154. H8-C2-H6-O3= 142.97 H8-C1-S5-H6= 7.55 H8-C2-S5-H6=-175.87 H8-O3-S5-H6=-146.96 H8-H4-S5-H6=-129.18 H8-C1-C2-H7= 63.41 H8-C1-H7-O3= -84.84 H8-C2-H7-O3= -96.88 H8-C1-H7-H4= -94.88 H8-C2-H7-H4=-101.48 H8-H7-O3-H4= -73.77 H8-C1-H7-S5=-164.59 H8-C2-H7-S5= 143.29 H8-H7-S5-O3= 68.35 H8-H7-S5-H4= 61.57 H8-C1-H7-H6=-154.98 H8-C2-H7-H6= 170.41 H8-H7-H6-O3= 54.46 H8-H7-S5-H6= 154.61 H9-C1-C2-O3= 64.9 H9-C1-C2-H4= 39.54 H9-C1-O3-H4= -2.03 H9-C2-O3-H4= -41.05 H9-C1-C2-S5= -59.8 H9-C1-O3-S5= -85.53 H9-C2-S5-O3= 101.24 S5-C1-H9-H4= -61.99 H9-C2-S5-H4= 78.73 H9-H4-O3-S5= 64.31 H9-C1-C2-H6= -63.97 H9-C1-O3-H6= -97.82 H9-C2-H6-O3= 103.55 H9-H4-O3-H6= 89.78 H9-C1-S5-H6= 132.23 H9-C2-S5-H6= 160.85 H9-O3-S5-H6=-178.11 H9-H4-S5-H6=-163.74 H9-C1-C2-H7=-177.26 H9-C1-H7-O3= 41.13 H9-C2-H7-O3=-124.3 H7-C1-H9-H4= -30.14 H9-C2-H7-H4=-128.9 H9-H4-O3-H7= 38.79 H9-C1-H7-S5= -38.62 H9-C2-H7-S5= 115.88 H9-O3-H7-S5= 66.92 H9-H4-H7-S5= 74.33 H9-C1-H7-H6= -29.01 H9-C2-H7-H6= 142.99 H9-O3-H7-H6= 98.44 H9-H4-H7-H6= 106.96 H9-S5-H7-H6=-151.94 H9-C1-H8-C2=-121.19 H9-C1-H8-O3= -95.59 H9-H8-C2-O3= 98.06 H8-C1-H9-H4= 91.85 H9-H8-C2-H4= 70.6 H8-H9-H4-O3= 34.15 H9-H8-C2-S5= -31.97 H9-H8-O3-S5= -49.66 H8-H9-H4-S5= 107.5 H9-H8-C2-H6= -44.82 H9-H8-O3-H6= -65.18 H8-H9-S5-H6= -50.26 H9-C1-H8-H7=-146.27 H9-H8-C2-H7=-155.85 H9-H8-H7-O3= 67.48 H7-H8-H9-H4= -54.96 H9-H8-H7-S5= -4.15 H9-H8-H7-H6= 11.23 H10-C1-C2-O3=-174.4 H10-C1-C2-H4= 160.24 H10-C1-O3-H4= 128.68 H10-C2-O3-H4= -70.56 H10-C1-C2-S5= 60.9 H10-C1-O3-S5= 45.18 H10-C2-S5-O3= 149.18 H10-C1-S5-H4=-178.19 H10-C2-S5-H4= 126.67 H10-S5-O3-H4=-105.11 H10-C1-C2-H6= 56.73 H10-C1-O3-H6= 32.9 H10-C2-H6-O3= 161.44 H10-C1-S5-H6=-119.59 H10-C2-S5-H6=-151.21 H10-S5-H6-O3= -55.11 H10-C1-C2-H7= -56.55 H10-C1-H7-O3= 166. H10-C2-H7-O3=-145.29 H10-C1-H7-H4= 155.96 H10-C2-H7-H4=-149.89 H10-H7-O3-H4= -40.82 H10-C1-H7-S5= 86.26 H10-C2-H7-S5= 94.88 H10-H7-S5-O3= 101.78 H10-H7-S5-H4= 95. H10-C1-H7-H6= 95.87 H10-C2-H7-H6= 122. H10-H7-H6-O3= 93.57 H10-H7-S5-H6=-171.96 H10-C1-H8-C2= 121.68 H10-C1-H8-O3= 147.28 H10-H8-C2-O3= 163.98 H10-C1-H8-H4= 166.79 H10-H8-C2-H4= 136.52 H10-H8-O3-H4= 91.19 H10-H8-C2-S5= 33.94 H10-H8-O3-S5= 6.24 H8-H10-S5-H4= -13.25 H10-H8-C2-H6= 21.1 H10-H8-O3-H6= -9.27 H8-H10-S5-H6= 63.96 H10-C1-H8-H7= 96.61 H10-H8-C2-H7= -89.94 H8-H10-H7-O3= -51.5 H8-H10-H7-H4= -59.55 H8-H10-H7-S5=-124.03 H8-H10-H7-H6=-128.22 H10-C1-H9-C2=-122.6 H10-C1-H9-O3=-151.49 H10-H9-C2-O3=-154.99 H10-C1-H9-H4=-150.75 H10-H9-C2-H4=-172.94 H10-H9-H4-O3= -19.99 H10-C1-H9-S5= -88.76 H10-H9-C2-S5= 91.95 H10-H9-O3-S5= 66.86 H10-H9-H4-S5= 53.36 H10-H9-C2-H6= 104.56 H10-H9-O3-H6= 65.99 H10-H9-S5-H6=-103.39 H10-H9-C2-H7= -28.81 H9-H10-H7-O3= 5.94 H7-H10-H9-H4= 2.45 H9-H10-H7-S5= -66.59 H9-H10-H7-H6= -70.77 H10-C1-H9-H8= 117.4 H10-H9-H8-C2= 75.58 H10-H9-H8-O3= 108.41 H10-H9-H8-H4= 120.35 H8-H9-H10-H7= -65.99 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530549 0.000000 3 O 2.456626 1.416586 0.000000 4 H 2.681564 1.941574 0.934545 0.000000 5 S 2.761241 1.869647 2.739041 2.827750 0.000000 6 H 3.716759 2.400252 2.866917 3.106732 1.316179 7 H 2.175803 1.097252 2.009485 2.798143 2.433243 8 H 1.078957 2.147109 2.674423 2.999783 3.731617 9 H 1.081200 2.172174 2.780890 2.625999 2.942743 10 H 1.078412 2.172968 3.384646 3.669092 2.956113 6 7 8 9 10 6 H 0.000000 7 H 2.590297 0.000000 8 H 4.526774 2.520314 0.000000 9 H 4.043664 3.078922 1.747026 0.000000 10 H 3.999148 2.506340 1.748771 1.746520 0.000000 Interatomic angles: C1-C2-O3=112.8764 C1-C2-H4=100.455 C1-O3-H4= 93.5261 C2-O3-H4=109.633 C1-C2-S5=108.1868 C1-O3-S5= 63.9361 O3-C2-S5=112.1838 H4-C1-S5= 62.5825 H4-C2-S5= 95.7778 H4-O3-S5= 85.7483 C1-C2-H6=141.0063 C1-O3-H6= 88.2103 O3-C2-H6= 93.8051 H4-C2-H6= 90.743 H4-O3-H6= 95.9901 C1-S5-H6=127.8255 C2-S5-H6= 96.2207 O3-S5-H6= 81.9036 H4-S5-H6= 89.4095 C1-C2-H7=110.7059 C1-H7-O3= 71.7591 O3-C2-H7=105.4347 H4-C1-H7= 69.4544 H4-C2-H7=132.0888 H4-O3-H7=140.9833 C1-H7-S5= 73.37 S5-C2-H7=107.3148 O3-H7-S5= 75.4525 H4-H7-S5= 65.0034 C1-H7-H6=102.1402 H6-C2-H7= 87.2193 O3-H7-H6= 75.9434 H4-H7-H6= 70.2962 H6-S5-H7= 81.5306 C2-C1-H8=109.5157 O3-C1-H8= 89.4961 O3-C2-H8= 95.0527 H4-C1-H8= 96.3874 H4-C2-H8= 94.2571 H4-O3-H8=101.2217 S5-C1-H8=149.5441 S5-C2-H8=136.4535 S5-O3-H8= 87.1442 S5-H4-H8= 79.5748 H6-C2-H8=169.0752 H6-O3-H8=109.5044 H7-C1-H8= 95.5454 H7-C2-H8= 96.5557 O3-H7-H8= 71.3599 H4-H7-H8= 68.4406 S5-H7-H8= 97.7422 H6-H7-H8=124.6847 C2-C1-H9=111.3841 O3-C1-H9= 95.7188 O3-C2-H9= 99.4299 C1-H9-H4= 81.1454 H4-C2-H9= 79.1195 O3-H4-H9= 89.581 S5-C1-H9= 88.7168 S5-C2-H9= 93.1464 S5-O3-H9= 64.4267 S5-H4-H9= 65.1878 H6-C2-H9=124.27 H6-O3-H9= 91.4326 H6-S5-H9=140.2897 H7-C1-H9=139.4807 H7-C2-H9=138.2703 H7-O3-H9= 78.168 H7-H4-H9= 69.0869 H7-S5-H9= 69.1348 H8-C1-H9=107.9478 C2-H8-H9= 66.896 O3-H8-H9= 74.665 H4-H9-H8= 84.0616 S5-H9-H8=102.4297 H7-H8-H9= 90.4924 C2-C1-H10=111.6189 O3-C1-H10=143.4746 O3-C2-H10=140.1632 H4-C1-H10=152.0382 H4-C2-H10=126.0926 S5-C1-H10= 89.5303 S5-C2-H10= 93.678 O3-S5-H10= 72.8131 H4-S5-H10= 78.7117 H6-C2-H10=121.8862 H6-S5-H10=135.2072 H7-C1-H10= 94.7015 H7-C2-H10= 94.2812 O3-H7-H10= 96.4758 H4-H7-H10= 87.3475 S5-H7-H10= 73.5017 H6-H7-H10=103.367 H8-C1-H10=108.3099 C2-H8-H10= 66.8984 O3-H8-H10= 97.6493 H4-H8-H10= 97.6976 S5-H10-H8=101.8784 H7-H10-H8= 70.0709 H9-C1-H10=107.9419 C2-H9-H10= 66.3239 O3-H9-H10= 93.9678 H4-H9-H10=112.5392 S5-H9-H10= 73.1973 H7-H10-H9= 90.9666 H8-H9-H10= 60.0757 Dihedral angles: H4-O3-C2-C1= -66.73 S5-C2-O3-C1= 122.54 S5-C2-H4-C1= 109.74 S5-O3-H4-C1= 63.51 S5-C2-O3-H4= 55.81 H6-C2-O3-C1= 150.87 H6-C2-H4-C1= 142.45 H6-O3-H4-C1= 88.57 H6-C2-O3-H4= 84.14 H6-S5-C2-C1=-174.55 H6-S5-O3-C1=-151.89 H6-S5-C2-O3= 60.29 H6-S5-C1-H4= 59.11 H6-S5-C2-H4= 82.43 H6-S5-O3-H4= 112.08 H7-C2-O3-C1=-120.97 H7-C2-H4-C1=-130.63 H4-O3-H7-C1= -47.37 H7-C2-O3-H4= 172.3 H7-C2-S5-C1= 119.49 S5-H7-O3-C1= 76.95 H7-C2-S5-O3=-115.35 S5-H7-C1-H4= -69.84 H7-C2-S5-H4=-137.5 S5-H7-O3-H4= 29.58 H6-H7-O3-C1= 108.11 H7-C2-H6-O3=-105.3 H6-H7-C1-H4= -60.65 H6-H7-O3-H4= 60.74 H6-S5-H7-C1= 161.9 H7-C2-S5-H6= -55.06 H6-S5-H7-O3= 86.97 H6-S5-H7-H4= 93.54 H8-C1-C2-O3= -54.36 H8-C1-C2-H4= -79.41 H8-C1-O3-H4=-110.09 H8-C2-O3-H4= -89.46 H8-C1-C2-S5=-179.11 H8-C1-O3-S5= 166.39 H8-C2-S5-O3= 124.54 H8-C1-S5-H4= -50.58 H8-C2-S5-H4= 102.4 H8-O3-S5-H4= 101.48 H8-C1-C2-H6= 176.18 H8-C1-O3-H6= 154.01 H8-C2-H6-O3= 144.13 H8-C1-S5-H6= 8.53 H8-C2-S5-H6=-175.17 H8-O3-S5-H6=-146.43 H8-H4-S5-H6=-129.09 H8-C1-C2-H7= 63.57 H8-C1-H7-O3= -84.83 H8-C2-H7-O3= -97.11 H8-C1-H7-H4= -94.76 H8-C2-H7-H4=-101.8 H8-H7-O3-H4= -73.98 H8-C1-H7-S5=-164.6 H8-C2-H7-S5= 143.13 H8-H7-S5-O3= 68.38 H8-H7-S5-H4= 61.8 H8-C1-H7-H6=-155.41 H8-C2-H7-H6= 169.71 H8-H7-H6-O3= 54.97 H8-H7-S5-H6= 155.34 H9-C1-C2-O3= 64.98 H9-C1-C2-H4= 39.92 H9-C1-O3-H4= -2.1 H9-C2-O3-H4= -41.53 H9-C1-C2-S5= -59.77 H9-C1-O3-S5= -85.63 H9-C2-S5-O3= 101.51 S5-C1-H9-H4= -61.96 H9-C2-S5-H4= 79.37 H9-H4-O3-S5= 64.37 H9-C1-C2-H6= -64.49 H9-C1-O3-H6= -98. H9-C2-H6-O3= 104.12 H9-H4-O3-H6= 89.43 H9-C1-S5-H6= 133.28 H9-C2-S5-H6= 161.8 H9-O3-S5-H6=-177.21 H9-H4-S5-H6=-163.19 H9-C1-C2-H7=-177.1 H9-C1-H7-O3= 41.33 H9-C2-H7-O3=-124.4 H7-C1-H9-H4= -30.28 H9-C2-H7-H4=-129.09 H9-H4-O3-H7= 39.18 H9-C1-H7-S5= -38.44 H9-C2-H7-S5= 115.84 H9-O3-H7-S5= 67.14 H9-H4-H7-S5= 74.37 H9-C1-H7-H6= -29.25 H9-C2-H7-H6= 142.42 H9-O3-H7-H6= 98.29 H9-H4-H7-H6= 106.57 H9-S5-H7-H6=-152.76 H9-C1-H8-C2=-121.43 H9-C1-H8-O3= -95.85 H9-H8-C2-O3= 98.16 H8-C1-H9-H4= 92.08 H9-H8-C2-H4= 71.12 H8-H9-H4-O3= 34.2 H9-H8-C2-S5= -31.87 H9-H8-O3-S5= -49.62 H8-H9-H4-S5= 107.84 H9-H8-C2-H6= -45.9 H9-H8-O3-H6= -65.08 H8-H9-S5-H6= -48.9 H9-C1-H8-H7=-146.54 H9-H8-C2-H7=-155.63 H9-H8-H7-O3= 67.67 H7-H8-H9-H4= -54.82 H9-H8-H7-S5= -4.07 H9-H8-H7-H6= 10.7 H10-C1-C2-O3=-174.29 H10-C1-C2-H4= 160.65 H10-C1-O3-H4= 128.84 H10-C2-O3-H4= -70.84 H10-C1-C2-S5= 60.96 H10-C1-O3-S5= 45.32 H10-C2-S5-O3= 149. H10-C1-S5-H4=-177.88 H10-C2-S5-H4= 126.86 H10-S5-O3-H4=-105.33 H10-C1-C2-H6= 56.24 H10-C1-O3-H6= 32.95 H10-C2-H6-O3= 161.39 H10-C1-S5-H6=-118.77 H10-C2-S5-H6=-150.71 H10-S5-H6-O3= -55.46 H10-C1-C2-H7= -56.37 H10-C1-H7-O3= 166.22 H10-C2-H7-O3=-145.03 H10-C1-H7-H4= 156.29 H10-C2-H7-H4=-149.73 H10-H7-O3-H4= -41.47 H10-C1-H7-S5= 86.45 H10-C2-H7-S5= 95.2 H10-H7-S5-O3= 101.44 H10-H7-S5-H4= 94.87 H10-C1-H7-H6= 95.64 H10-C2-H7-H6= 121.78 H10-H7-H6-O3= 93.44 H10-H7-S5-H6=-171.59 H10-C1-H8-C2= 121.94 H10-C1-H8-O3= 147.52 H10-H8-C2-O3= 163.96 H10-C1-H8-H4= 166.71 H10-H8-C2-H4= 136.92 H10-H8-O3-H4= 91.36 H10-H8-C2-S5= 33.93 H10-H8-O3-S5= 6.27 H8-H10-S5-H4= -12.91 H10-H8-C2-H6= 19.9 H10-H8-O3-H6= -9.19 H8-H10-S5-H6= 64.62 H10-C1-H8-H7= 96.83 H10-H8-C2-H7= -89.84 H8-H10-H7-O3= -51.32 H8-H10-H7-H4= -59.33 H8-H10-H7-S5=-124.02 H8-H10-H7-H6=-128.36 H10-C1-H9-C2=-122.87 H10-C1-H9-O3=-151.8 H10-H9-C2-O3=-154.79 H10-C1-H9-H4=-151.05 H10-H9-C2-H4=-172.61 H10-H9-H4-O3= -19.91 H10-C1-H9-S5= -89.09 H10-H9-C2-S5= 92.11 H10-H9-O3-S5= 67.04 H10-H9-H4-S5= 53.73 H10-H9-C2-H6= 103.99 H10-H9-O3-H6= 65.78 H10-H9-S5-H6=-102.02 H10-H9-C2-H7= -28.52 H9-H10-H7-O3= 6.11 H7-H10-H9-H4= 2.2 H9-H10-H7-S5= -66.6 H9-H10-H7-H6= -70.93 H10-C1-H9-H8= 116.87 H10-H9-H8-C2= 75.76 H10-H9-H8-O3= 108.55 H10-H9-H8-H4= 120.3 H8-H9-H10-H7= -66.2 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.5716 Y= 0.5341 Z= -0.2141 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.5487 Y= 0.5285 Z= -0.1806 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.5529 Y= 0.5377 Z= -0.1592 ================================================== 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. 5 8 8 47.764 -107.829 4.846 5 7 7 45.414 -125.800 10.445 8 15 19 7.972 -22.794 8.325 11 16 20 -0.970 9.585 144.598 13 17 22 -0.258 -11.534 16021.673 18 20 24 -5.016 -11.951 2.526 6 Active Fermi resonances over 6 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 4 4 47.91596 -46.161 2 2 3 3 5.66693 -25.341 3 3 4 4 42.24904 -78.864 7 7 8 8 2.35038 -26.925 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 2 5 80.30066 -13.732 2 4 23.95798 -22.368 2 3 2.83346 -17.560 3 5 77.46720 -32.222 3 4 21.12452 24.869 4 5 56.34268 37.873 7 8 1.17519 -5.648 10 11 93.77725 -18.258 11 12 80.38922 50.209 14 15 66.19575 -19.934 21 24 90.06968 56.081 21 23 32.40419 -28.687 22 24 72.75828 16.276 22 23 15.09278 -56.445 23 24 57.66549 -109.997 15 Active 1-1 Darling-Dennison resonances over 15 ================================================== 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 0.141259D-05 0.000000D+00 3 0.553447D-04 0.440572D-03 0.000000D+00 4 0.537328D-05 0.510718D-03 0.674592D-05 0.000000D+00 5 0.597236D-05 0.334585D-03 0.977666D-04 0.412849D-03 0.000000D+00 6 0.296766D-05 0.166360D-05 0.455354D-05 0.000000D+00 0.222327D-05 7 0.500748D-04 0.797491D-01 0.158618D+00 0.166279D+00 0.822547D-02 8 0.645578D-02 0.309636D+00 0.473020D-01 0.961202D-01 0.245942D-01 9 0.140382D+00 0.926248D-02 0.159934D+00 0.318490D+00 0.947169D-02 10 0.270560D-01 0.177812D+00 0.179818D+00 0.100523D+00 0.615120D-02 11 0.174270D+00 0.545598D-01 0.179833D+00 0.999329D-01 0.545382D-01 12 0.215842D+00 0.458956D-02 0.134485D+00 0.148279D+00 0.111943D-01 13 0.236518D-02 0.197828D-01 0.110292D-01 0.172974D-01 0.489609D-01 14 0.134874D+00 0.502194D-01 0.746849D-01 0.237917D-01 0.156106D+00 15 0.678856D-01 0.617368D-01 0.728136D-01 0.257628D-01 0.109488D+00 16 0.202991D-02 0.586899D-01 0.689332D-01 0.128971D-01 0.143777D+00 17 0.496551D-02 0.140787D-01 0.121868D-01 0.905256D-02 0.187544D-01 18 0.492581D-01 0.240344D-01 0.128359D-01 0.107504D-01 0.626312D-01 19 0.730151D-01 0.446218D-01 0.315659D-01 0.952499D-02 0.124723D+00 20 0.708093D+00 0.162809D-02 0.158018D-02 0.444462D-02 0.523814D-02 21 0.545809D+00 0.468548D-02 0.107354D-01 0.242360D-01 0.412559D-01 22 0.392265D+00 0.909031D-02 0.529664D-02 0.874938D-02 0.163723D-01 23 0.273818D+00 0.305967D-01 0.507831D-02 0.113179D-01 0.303952D+00 24 0.130010D+00 0.152385D+00 0.374128D-01 0.636338D-01 0.156412D+01 6 7 8 9 10 6 0.000000D+00 7 0.867553D-04 0.000000D+00 8 0.340889D-04 0.304736D-01 0.000000D+00 9 0.445515D-03 0.104814D-01 0.684215D-02 0.000000D+00 10 0.109356D-03 0.944682D-01 0.113109D+00 0.167268D-02 0.000000D+00 11 0.870221D-03 0.290156D-02 0.204715D-01 0.475511D-01 0.239648D-01 12 0.235006D-02 0.979221D-02 0.286175D-02 0.750911D-01 0.208063D-02 13 0.314446D-01 0.196740D-01 0.150643D-01 0.181950D-01 0.105883D-01 14 0.384319D-02 0.552963D-01 0.190596D-01 0.330555D-02 0.216864D-01 15 0.979495D-02 0.452252D-01 0.479489D-01 0.280839D-01 0.129723D-01 16 0.704985D-01 0.141225D-01 0.436650D-01 0.111191D-01 0.150290D-01 17 0.275849D+00 0.898040D-02 0.981835D-02 0.136121D-02 0.969617D-03 18 0.487800D-02 0.304914D-01 0.198032D-01 0.100226D-01 0.330078D-02 19 0.147724D-01 0.159234D-01 0.279661D-01 0.930741D-02 0.281610D-03 20 0.126561D+00 0.460007D-02 0.477399D-02 0.335270D-01 0.778101D-02 21 0.127074D+00 0.281597D-01 0.595842D-02 0.350887D-01 0.818918D-02 22 0.126475D+00 0.142022D-01 0.110584D-01 0.440825D-01 0.564965D-02 23 0.162909D+01 0.144657D-01 0.292215D-01 0.115741D-01 0.265792D-01 24 0.530887D+00 0.985133D-01 0.663319D-01 0.180904D-01 0.104260D+00 11 12 13 14 15 11 0.000000D+00 12 0.561768D-01 0.000000D+00 13 0.545704D-01 0.164792D-01 0.000000D+00 14 0.203849D-01 0.148059D-02 0.696129D-01 0.000000D+00 15 0.639078D-02 0.623704D-02 0.426848D-01 0.490863D-01 0.000000D+00 16 0.775786D-02 0.605877D-02 0.234302D-01 0.155010D-02 0.581031D-02 17 0.132021D-01 0.242605D-02 0.676644D-02 0.749033D-02 0.524360D-02 18 0.140997D-01 0.142511D-01 0.112156D+00 0.419130D-01 0.436904D-01 19 0.119598D-01 0.557057D-03 0.251924D+00 0.397689D-01 0.787243D-01 20 0.273937D-01 0.424525D-01 0.252002D-01 0.203398D-01 0.476346D-01 21 0.425236D-01 0.225541D-01 0.139995D-01 0.482725D-01 0.116307D-01 22 0.191479D-01 0.311494D-01 0.502204D-02 0.188034D-02 0.109923D-01 23 0.303885D-01 0.205764D-01 0.393516D-01 0.449752D-01 0.227203D-01 24 0.900866D-02 0.223767D-01 0.914540D-01 0.112189D+00 0.102973D+00 16 17 18 19 20 16 0.000000D+00 17 0.600497D-03 0.000000D+00 18 0.359675D-01 0.105901D-01 0.000000D+00 19 0.171749D-01 0.141887D-01 0.692047D-01 0.000000D+00 20 0.139820D-01 0.234996D-01 0.257077D-02 0.736774D-02 0.000000D+00 21 0.233454D-01 0.391220D-01 0.133932D-01 0.994144D-02 0.272925D-01 22 0.836426D-01 0.272176D-01 0.452267D-01 0.458816D-01 0.323802D-01 23 0.584773D-01 0.203656D+00 0.163345D-01 0.144822D-01 0.746981D-02 24 0.616489D-01 0.969102D-01 0.228727D-01 0.148622D-01 0.431659D-02 21 22 23 24 21 0.000000D+00 22 0.354855D-01 0.000000D+00 23 0.136538D-01 0.229625D-01 0.000000D+00 24 0.198124D-01 0.169756D-01 0.103513D-02 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.183314D+03 2 -0.191709D+00 -0.664387D+02 3 -0.250735D+01 -0.459271D+02 -0.568653D+02 4 -0.175097D+01 -0.855242D+02 -0.171061D+03 -0.379707D+02 5 -0.323228D+00 -0.113389D+03 -0.750002D+02 -0.112351D+03 -0.435553D+02 6 0.830323D-01 -0.726033D-01 0.212813D+00 0.169369D+00 -0.695411D-01 7 -0.295524D+00 0.179264D+02 0.135864D+02 0.183648D+02 0.126841D+02 8 0.137216D+01 0.323813D+02 0.780743D+01 0.157042D+02 0.934209D+01 9 0.374787D+02 0.433403D+01 0.424680D+02 0.298172D+02 0.797794D+01 10 0.673441D+01 0.361344D+02 0.164422D+02 0.235719D+02 0.479896D+02 11 0.399469D+02 0.851351D+01 0.391622D+02 0.280311D+02 0.430037D+01 12 0.519102D+02 0.294912D+01 0.512750D+02 0.334438D+02 0.228035D+01 13 0.104410D+01 0.969365D+01 0.550683D+01 0.745357D+01 0.995886D+01 14 0.378211D+02 0.227246D+02 0.943428D+01 0.141515D+02 0.191435D+02 15 0.194292D+02 0.182291D+02 0.207370D+02 0.204274D+02 0.198518D+02 16 0.791845D+00 0.165966D+02 0.124161D+02 0.150816D+02 0.176936D+02 17 0.126662D+01 0.798341D+01 0.486169D+01 0.549552D+01 0.509344D+01 18 0.144890D+02 0.112019D+02 0.693556D+01 0.881118D+01 0.127088D+02 19 0.214401D+02 0.171375D+02 0.730485D+01 0.117143D+02 0.178229D+02 20 0.312059D+03 0.278002D+01 0.805360D+00 0.129759D+01 0.164939D+01 21 0.257173D+03 0.156820D+02 0.478959D+01 0.689126D+01 0.882356D+01 22 0.184447D+03 0.796028D+01 0.222118D+01 0.344320D+01 0.470938D+01 23 0.128280D+03 0.370348D+02 0.174014D+02 0.263596D+02 0.422537D+02 24 0.566992D+02 0.191197D+03 0.769172D+02 0.120848D+03 0.194121D+03 6 7 8 9 10 6 -0.103542D+03 7 -0.388904D-01 -0.218426D+01 8 -0.497591D-01 -0.542684D+01 -0.285525D+01 9 -0.120681D+00 -0.120584D+01 -0.184489D+01 -0.107420D+02 10 -0.162923D+00 -0.508971D+01 -0.625946D+01 -0.101994D+02 -0.104184D+02 11 0.243678D-01 -0.320242D+01 -0.379218D+01 -0.209640D+02 -0.493061D+01 12 -0.972014D-01 -0.106368D+01 -0.168585D+01 -0.233817D+02 -0.488515D+01 13 0.607459D+01 -0.436715D+01 -0.297105D+01 -0.596656D+01 -0.816453D+01 14 0.601321D+00 -0.700161D+01 -0.684301D+01 -0.807018D+01 -0.121624D+02 15 0.212869D+01 -0.488935D+01 -0.544298D+01 -0.918731D+01 -0.127504D+02 16 0.170530D+02 -0.444557D+01 -0.531582D+01 -0.611026D+01 -0.973030D+01 17 0.699320D+02 -0.162305D+01 -0.912877D+00 -0.224965D+01 -0.564752D+01 18 0.791038D+00 -0.337273D+01 -0.317394D+01 -0.193959D+01 -0.727773D+01 19 0.457720D+01 -0.171553D+01 -0.363709D+01 -0.578277D+01 -0.964564D+01 20 0.189500D+02 -0.164698D+00 -0.111965D+01 -0.135448D+02 -0.320696D+01 21 0.202128D+02 -0.221841D+00 -0.396267D+01 -0.863171D+01 -0.521146D+01 22 0.300398D+02 -0.324045D+00 -0.114941D+01 -0.670081D+01 -0.430204D+01 23 0.266894D+03 -0.179068D+02 -0.132788D+02 -0.572669D+01 -0.624835D+01 24 0.886377D+02 -0.754349D+02 -0.739768D+02 -0.562427D+01 -0.243089D+02 11 12 13 14 15 11 -0.877388D+01 12 -0.233523D+02 -0.150534D+02 13 -0.400529D+01 -0.299371D+01 -0.476101D+01 14 -0.116304D+02 -0.100688D+02 -0.635877D+01 -0.512518D+01 15 -0.140352D+02 -0.140592D+02 -0.126364D+02 -0.780390D+01 -0.456075D+01 16 -0.677947D+01 -0.371233D+01 -0.123207D+02 -0.899454D+01 -0.973889D+01 17 -0.232658D+01 -0.316866D+01 -0.103997D+02 -0.510337D+01 -0.548648D+01 18 -0.311741D+01 -0.609880D+01 -0.144621D+01 -0.492284D+01 -0.102420D+02 19 -0.429901D+01 -0.523691D+01 -0.620661D+00 -0.847279D+01 -0.490616D+01 20 -0.143121D+02 -0.200355D+02 -0.161228D+01 -0.141567D+02 -0.127346D+02 21 -0.137258D+02 -0.169236D+02 -0.379052D+01 -0.191226D+02 -0.984531D+01 22 -0.100649D+02 -0.113891D+02 -0.106045D+01 -0.115331D+02 -0.645863D+01 23 -0.866253D+01 -0.104303D+02 -0.877860D+01 -0.134257D+02 -0.128965D+02 24 -0.152164D+02 -0.850771D+01 -0.192639D+02 -0.413946D+02 -0.372669D+02 16 17 18 19 20 16 -0.448535D+01 17 -0.136440D+02 -0.113708D+02 18 -0.458168D+01 -0.772540D+01 -0.557957D+01 19 -0.844095D+01 -0.340066D+01 -0.580609D+01 -0.266597D+01 20 -0.175552D+01 -0.456452D+01 -0.691432D+01 -0.121497D+02 -0.106402D+03 21 -0.338078D+01 -0.711603D+01 -0.983027D+01 -0.114151D+02 -0.334707D+03 22 -0.286110D+01 -0.100224D+02 -0.684218D+01 -0.847993D+01 -0.238799D+03 23 -0.178502D+02 -0.464566D+02 -0.847364D+01 -0.168199D+02 -0.206768D+03 24 -0.336757D+02 -0.260669D+02 -0.201384D+02 -0.331033D+02 -0.902871D+02 21 22 23 24 21 -0.703505D+02 22 -0.199841D+03 -0.373230D+02 23 -0.175454D+03 -0.146110D+03 -0.159938D+03 24 -0.956928D+02 -0.683129D+02 -0.365388D+03 -0.207644D+03 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.980470D+02 2 0.111632D-01 0.357172D+02 3 0.169598D+00 0.259029D+02 0.302275D+02 4 0.143276D+00 0.476409D+02 0.911950D+02 0.202109D+02 5 0.244964D-01 0.633414D+02 0.409753D+02 0.612605D+02 0.236072D+02 6 0.165092D-01 0.000000D+00 0.453000D-01 0.353052D-01 0.000000D+00 7 -0.618271D-01 -0.255834D+02 -0.205326D+02 -0.280374D+02 -0.337275D+02 8 -0.182483D+01 -0.477374D+02 -0.114752D+02 -0.205811D+02 -0.265952D+02 9 -0.420962D+02 -0.482341D+01 -0.453815D+02 -0.308860D+02 -0.550381D+01 10 -0.772843D+01 -0.441911D+02 -0.196066D+02 -0.272038D+02 -0.352907D+02 11 -0.466399D+02 -0.966615D+01 -0.414183D+02 -0.288394D+02 -0.600930D+01 12 -0.594942D+02 -0.379437D+01 -0.550871D+02 -0.361150D+02 -0.272337D+01 13 -0.106712D+01 -0.112426D+02 -0.540062D+01 -0.794015D+01 -0.115290D+02 14 -0.404045D+02 -0.246647D+02 -0.111327D+02 -0.162561D+02 -0.222150D+02 15 -0.199311D+02 -0.210215D+02 -0.234885D+02 -0.230409D+02 -0.218490D+02 16 -0.104938D+01 -0.187926D+02 -0.122771D+02 -0.154055D+02 -0.184804D+02 17 -0.142448D+01 -0.801324D+01 -0.417139D+01 -0.494421D+01 -0.510846D+01 18 -0.150954D+02 -0.117526D+02 -0.705660D+01 -0.897439D+01 -0.129546D+02 19 -0.218731D+02 -0.175046D+02 -0.693161D+01 -0.115742D+02 -0.180578D+02 20 -0.310715D+03 -0.290239D+01 -0.168747D+01 -0.177908D+01 -0.145806D+01 21 -0.257486D+03 -0.158794D+02 -0.522711D+01 -0.707754D+01 -0.877953D+01 22 -0.184762D+03 -0.781878D+01 -0.272461D+01 -0.372379D+01 -0.476444D+01 23 -0.126506D+03 -0.376321D+02 -0.175095D+02 -0.262551D+02 -0.422936D+02 24 -0.562887D+02 -0.192388D+03 -0.769446D+02 -0.120924D+03 -0.196207D+03 6 7 8 9 10 6 0.504655D+02 7 -0.390048D-01 0.230903D+00 8 -0.283975D-01 0.206574D+00 0.176822D+00 9 -0.146215D+00 0.000000D+00 0.944525D-01 0.431849D+01 10 -0.225028D-01 0.134836D+01 0.190184D+01 0.313672D+01 0.290314D+01 11 -0.325477D+00 0.718368D+00 0.102354D+01 0.118266D+02 0.287556D+01 12 -0.579595D+00 0.298702D+00 0.469527D+00 0.162540D+02 0.305580D+01 13 -0.822496D+01 0.148953D+01 0.940588D+00 0.000000D+00 0.455263D+01 14 -0.103060D+01 0.285838D+01 0.299109D+01 0.808448D+01 0.105447D+02 15 -0.264805D+01 0.365789D+01 0.286510D+01 0.484785D+01 0.101851D+02 16 -0.194529D+02 0.232940D+01 0.301812D+01 0.370278D+01 0.832032D+01 17 -0.773409D+02 0.608849D+00 0.538954D+00 0.115349D+01 0.365257D+01 18 -0.101724D+01 0.195510D+01 0.196709D+01 0.189526D+01 0.713313D+01 19 -0.461457D+01 0.246623D+01 0.343623D+01 0.440140D+01 0.972767D+01 20 -0.195211D+02 -0.253243D+00 0.659791D+00 0.956270D+01 0.293383D+01 21 -0.206972D+02 0.440783D+00 0.425820D+01 0.939974D+01 0.713466D+01 22 -0.303720D+02 0.404058D+00 0.117873D+01 0.635110D+01 0.442801D+01 23 -0.265847D+03 0.173053D+02 0.129825D+02 0.534732D+01 0.611764D+01 24 -0.888253D+02 0.740704D+02 0.735941D+02 0.627650D+01 0.259547D+02 11 12 13 14 15 11 0.494368D+01 12 0.178929D+02 0.102831D+02 13 0.573191D+00 0.521384D+00 0.134028D+01 14 0.728302D+01 0.851785D+01 0.332872D+01 0.284653D+01 15 0.866855D+01 0.108955D+02 0.709267D+01 0.603421D+01 0.340027D+01 16 0.397272D+01 0.162261D+01 0.755944D+01 0.667017D+01 0.737584D+01 17 0.124964D+01 0.158699D+01 0.574978D+01 0.293937D+01 0.368923D+01 18 0.255458D+01 0.372209D+01 0.143807D+00 0.418965D+01 0.669418D+01 19 0.372446D+01 0.462579D+01 -0.733204D+00 0.103607D+02 0.367754D+01 20 0.144719D+02 0.204068D+02 0.548437D+00 0.165187D+02 0.801160D+01 21 0.120711D+02 0.177481D+02 0.169067D+01 0.164475D+02 0.964495D+01 22 0.810704D+01 0.116016D+02 0.873901D+00 0.108727D+02 0.644880D+01 23 0.887236D+01 0.101263D+02 0.676389D+01 0.135220D+02 0.126963D+02 24 0.155694D+02 0.820258D+01 0.179212D+02 0.394965D+02 0.377059D+02 16 17 18 19 20 16 0.324500D+01 17 0.122521D+02 0.110560D+02 18 0.138126D+01 0.152093D+01 0.365511D+01 19 0.723310D+01 0.303201D+01 0.426436D+01 0.329972D+01 20 0.198556D+01 0.620322D+01 0.804936D+01 0.113953D+02 0.100221D+03 21 0.328768D+01 0.896116D+01 0.921497D+01 0.112920D+02 0.328771D+03 22 0.240414D+01 0.104362D+02 0.516806D+01 0.804911D+01 0.234238D+03 23 0.180319D+02 0.511033D+02 0.973861D+01 0.163983D+02 0.198844D+03 24 0.347137D+02 0.275912D+02 0.237296D+02 0.381636D+02 0.877213D+02 21 22 23 24 21 0.700906D+02 22 0.201579D+03 0.381327D+02 23 0.174107D+03 0.146380D+03 0.161215D+03 24 0.951223D+02 0.691461D+02 0.364674D+03 0.207142D+03 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.852675D+02 2 -0.180545D+00 -0.307215D+02 3 -0.233770D+01 -0.200238D+02 -0.266378D+02 4 -0.160769D+01 -0.378828D+02 -0.798664D+02 -0.177598D+02 5 -0.298726D+00 -0.500474D+02 -0.340248D+02 -0.510897D+02 -0.199481D+02 6 0.995444D-01 -0.726016D-01 0.258118D+00 0.204675D+00 -0.695389D-01 7 -0.357301D+00 -0.757719D+01 -0.678759D+01 -0.950632D+01 -0.210352D+02 8 -0.446208D+00 -0.150465D+02 -0.362046D+01 -0.478081D+01 -0.172285D+02 9 -0.447707D+01 -0.480118D+00 -0.275363D+01 -0.750247D+00 0.248360D+01 10 -0.966963D+00 -0.787887D+01 -0.298453D+01 -0.353138D+01 0.127050D+02 11 -0.651870D+01 -0.109807D+01 -0.207625D+01 -0.708338D+00 -0.165440D+01 12 -0.736821D+01 -0.840657D+00 -0.367759D+01 -0.252294D+01 -0.431828D+00 13 -0.206462D-01 -0.152912D+01 0.117235D+00 -0.469279D+00 -0.152113D+01 14 -0.244854D+01 -0.188984D+01 -0.162370D+01 -0.208087D+01 -0.291544D+01 15 -0.434063D+00 -0.273069D+01 -0.267863D+01 -0.258766D+01 -0.188765D+01 16 -0.255507D+00 -0.213724D+01 0.207964D+00 -0.310906D+00 -0.642981D+00 17 -0.152895D+00 -0.157480D-01 0.702495D+00 0.560370D+00 0.373853D-02 18 -0.557134D+00 -0.526637D+00 -0.108206D+00 -0.152465D+00 -0.183152D+00 19 -0.359968D+00 -0.322417D+00 0.404803D+00 0.149683D+00 -0.110191D+00 20 0.205188D+01 -0.120746D+00 -0.880525D+00 -0.477039D+00 0.196561D+00 21 0.233276D+00 -0.192723D+00 -0.426787D+00 -0.162046D+00 0.852886D-01 22 0.772694D-01 0.150587D+00 -0.498132D+00 -0.271835D+00 -0.386861D-01 23 0.204779D+01 -0.566771D+00 -0.103014D+00 0.115777D+00 0.264085D+00 24 0.540522D+00 -0.103891D+01 0.997856D-02 -0.122491D-01 -0.521792D+00 6 7 8 9 10 6 -0.530764D+02 7 -0.778084D-01 -0.195335D+01 8 -0.781225D-01 -0.518980D+01 -0.267842D+01 9 -0.266451D+00 -0.119536D+01 -0.174359D+01 -0.642351D+01 10 -0.185317D+00 -0.364688D+01 -0.424451D+01 -0.706096D+01 -0.751528D+01 11 -0.300239D+00 -0.248115D+01 -0.274817D+01 -0.908982D+01 -0.203109D+01 12 -0.674447D+00 -0.755182D+00 -0.121346D+01 -0.705263D+01 -0.182727D+01 13 -0.211893D+01 -0.285794D+01 -0.201540D+01 -0.594836D+01 -0.360132D+01 14 -0.425435D+00 -0.408793D+01 -0.383285D+01 0.176064D-01 -0.159604D+01 15 -0.509563D+00 -0.118624D+01 -0.252993D+01 -0.431138D+01 -0.255227D+01 16 -0.232939D+01 -0.210205D+01 -0.225403D+01 -0.239636D+01 -0.139495D+01 17 -0.713305D+01 -0.100523D+01 -0.364106D+00 -0.109480D+01 -0.199398D+01 18 -0.221324D+00 -0.138714D+01 -0.118705D+01 -0.343078D-01 -0.141302D+00 19 -0.225980D-01 0.766619D+00 -0.172888D+00 -0.137206D+01 0.823035D-01 20 -0.444535D+00 -0.413341D+00 -0.455087D+00 -0.394861D+01 -0.265340D+00 21 -0.357294D+00 0.247102D+00 0.301486D+00 0.803121D+00 0.193139D+01 22 -0.205710D+00 0.942146D-01 0.403847D-01 -0.305632D+00 0.131612D+00 23 0.267613D+01 -0.587042D+00 -0.267057D+00 -0.367801D+00 -0.104132D+00 24 0.343338D+00 -0.126604D+01 -0.316447D+00 0.670321D+00 0.175010D+01 11 12 13 14 15 11 -0.383020D+01 12 -0.540327D+01 -0.477026D+01 13 -0.337753D+01 -0.245585D+01 -0.342073D+01 14 -0.432696D+01 -0.154944D+01 -0.296044D+01 -0.227865D+01 15 -0.536027D+01 -0.315745D+01 -0.550109D+01 -0.172060D+01 -0.116048D+01 16 -0.279899D+01 -0.208366D+01 -0.473780D+01 -0.232282D+01 -0.235724D+01 17 -0.106373D+01 -0.157925D+01 -0.464317D+01 -0.215651D+01 -0.179201D+01 18 -0.548736D+00 -0.236245D+01 -0.119024D+01 -0.691280D+00 -0.350418D+01 19 -0.562585D+00 -0.610560D+00 -0.110194D+01 0.192769D+01 -0.114990D+01 20 0.187133D+00 0.413692D+00 -0.103864D+01 0.238226D+01 -0.467540D+01 21 -0.161213D+01 0.847081D+00 -0.208585D+01 -0.262683D+01 -0.188733D+00 22 -0.193870D+01 0.243676D+00 -0.181522D+00 -0.658513D+00 0.115922D-02 23 0.240211D+00 -0.283348D+00 -0.197536D+01 0.141316D+00 -0.177488D+00 24 0.361978D+00 -0.282754D+00 -0.125121D+01 -0.178588D+01 0.541930D+00 16 17 18 19 20 16 -0.124036D+01 17 -0.139127D+01 -0.314762D+00 18 -0.316445D+01 -0.619389D+01 -0.192446D+01 19 -0.119067D+01 -0.354455D+00 -0.147253D+01 0.633754D+00 20 0.244022D+00 0.166219D+01 0.113761D+01 -0.746988D+00 -0.618098D+01 21 -0.697614D-01 0.188425D+01 -0.601903D+00 -0.113100D+00 -0.590863D+01 22 -0.373318D+00 0.440962D+00 -0.162889D+01 -0.384947D+00 -0.452912D+01 23 0.240161D+00 0.485044D+01 0.128131D+01 -0.407185D+00 -0.791588D+01 24 0.109960D+01 0.162122D+01 0.361408D+01 0.507518D+01 -0.256154D+01 21 22 23 24 21 -0.259875D+00 22 0.177424D+01 0.809688D+00 23 -0.133291D+01 0.292861D+00 0.127760D+01 24 -0.550598D+00 0.850111D+00 -0.712863D+00 -0.501769D+00 ================================================== 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 | 24(1) | | 23(1) | 0.22377D+03 | -0.54998D+02 | 0.28058D+03 -- -- -- -- -- -- 1-1 | 24(1) | | 22(1) | 0.22377D+03 | 0.81381D+01 | 0.29260D+03 -- -- -- -- -- -- 1-1 | 24(1) | | 21(1) | 0.22377D+03 | 0.28041D+02 | 0.30717D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 22(1) | 0.28058D+03 | -0.28223D+02 | 0.29260D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 21(1) | 0.28058D+03 | -0.14344D+02 | 0.30717D+03 -- -- -- -- -- -- 1-2 | 18(1) | | 20(1) 24(1) | 0.61695D+03 | -0.42254D+01 | 0.60984D+03 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.99760D+03 | -0.99670D+01 | 0.10682D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(1) 22(1) | 0.11012D+04 | -0.40778D+01 | 0.11229D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12028D+04 | 0.25105D+02 | 0.12799D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 20(1) | 0.12799D+04 | 0.33889D+01 | 0.12721D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12799D+04 | -0.91289D+01 | 0.13791D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 15(1) 19(1) | 0.14506D+04 | -0.80590D+01 | 0.14543D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 7(1) | 0.14506D+04 | -0.28242D+01 | 0.14518D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 7(2) | 0.28959D+04 | -0.13462D+02 | 0.28996D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 8(2) | 0.29053D+04 | -0.26957D+02 | 0.28959D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.29053D+04 | -0.31450D+02 | 0.28996D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.29053D+04 | 0.18936D+02 | 0.29511D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.29053D+04 | -0.16111D+02 | 0.29720D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29053D+04 | -0.68660D+01 | 0.29720D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29511D+04 | 0.12434D+02 | 0.29720D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29511D+04 | -0.11184D+02 | 0.29720D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58667D+04 | -0.39432D+02 | 0.58906D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 2(2) | 0.58667D+04 | -0.23081D+02 | 0.58825D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29720D+04 | -0.87799D+01 | 0.29720D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58906D+04 | -0.12671D+02 | 0.58825D+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 |24(1)> has overlap of 72.4% with state 1 State |21(1)> has overlap of 54.7% with state 4 State |8(1)> has overlap of 59.2% with state 17 State |19(1);15(1)> has overlap of 56.3% with state 75 State |8(2)> has overlap of 63.3% with state 195 State |4(2)> has overlap of 54.7% with state 255 State |3(2)> has overlap of 60.0% with state 277 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |23(1)> has overlap of 39.5% with state 2 State |22(1)> has overlap of 45.3% with state 3 State |5(1)> has overlap of 40.4% with state 20 State |4(1)> has overlap of 49.1% with state 21 State |3(1)> has overlap of 47.9% with state 23 State |2(1)> has overlap of 41.6% with state 22 Highest overlap with available state (31.4% vs 33.8%). State |7(2)> has overlap of 31.4% with state 177 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2971.985 2988.316 3(1) 2971.958 2971.030 4(1) 2951.105 2952.903 5(1) 2905.274 2849.554 7(1) 1451.765 1452.028 8(1) 1450.640 1443.586 10(1) 1379.095 1379.960 11(1) 1279.937 1287.251 12(1) 1202.808 1195.308 13(1) 1101.227 1100.486 14(1) 1068.173 1069.554 15(1) 997.604 996.224 18(1) 616.949 618.915 21(1) 307.173 303.381 22(1) 292.603 266.184 23(1) 280.580 347.147 24(1) 223.770 187.414 2(2) 5882.528 5894.057 3(2) 5890.640 5920.306 4(2) 5866.690 5825.495 7(2) 2899.623 2923.573 8(2) 2895.924 2910.493 19(1) 15(1) 1454.269 1461.061 20(1) 16(1) 1272.109 1271.430 22(1) 17(1) 1122.927 1123.668 24(1) 20(1) 609.835 607.869 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.13519 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -1.94597 ; Kcal/mol = -0.006 ; KJ/mol = -0.023 Anharmonic : cm-1 = 0.88639 ; Kcal/mol = 0.003 ; KJ/mol = 0.011 Total X0 : cm-1 = -1.19477 ; Kcal/mol = -0.003 ; KJ/mol = -0.014 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17377.67804 ; Kcal/mol = 49.685 ; KJ/mol = 207.883 Anharmonic Pot.: cm-1 = -233.17887 ; Kcal/mol = -0.667 ; KJ/mol = -2.789 Watson+Coriolis: cm-1 = 2.07936 ; Kcal/mol = 0.006 ; KJ/mol = 0.025 Total Anharm : cm-1 = 17146.57853 ; Kcal/mol = 49.025 ; KJ/mol = 205.119 ================================================== 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 0.282300 0.150861 0.107587 Ground State 17377.678 17146.579 0.280058 0.149603 0.106639 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3788.050 3605.647 0.279886 0.149619 0.106653 L 2(1) active 3109.453 2988.316 0.279898 0.149593 0.106614 L 3(1) active 3106.619 2971.030 0.280010 0.149632 0.106667 L 4(1) active 3085.495 2952.903 0.280049 0.149608 0.106655 L 5(1) active 3029.152 2849.554 0.280006 0.149549 0.106632 6(1) active 2670.734 2558.626 0.279794 0.149647 0.106641 7(1) active 1491.869 1452.028 0.280639 0.149542 0.106777 H 8(1) active 1490.694 1443.586 0.280559 0.149741 0.106682 9(1) active 1422.298 1384.114 0.279758 0.149581 0.106803 10(1) active 1408.829 1379.960 0.279051 0.149491 0.106457 11(1) active 1315.052 1287.251 0.279794 0.149515 0.106628 12(1) active 1234.663 1195.308 0.279657 0.149566 0.106387 13(1) active 1134.301 1100.486 0.279713 0.149454 0.106623 14(1) active 1091.346 1069.554 0.279028 0.149526 0.106425 15(1) active 1025.150 996.224 0.279333 0.149361 0.106446 16(1) active 901.980 883.239 0.279129 0.149554 0.106450 17(1) active 840.116 829.883 0.279707 0.149467 0.106467 18(1) active 630.710 618.915 0.280091 0.148808 0.106217 19(1) active 457.571 457.814 0.279809 0.149507 0.106653 20(1) active 414.042 388.627 0.280156 0.149481 0.106613 H 21(1) active 311.754 303.381 0.280595 0.149544 0.106471 L 22(1) active 294.443 266.184 0.280802 0.149466 0.106432 L 23(1) active 279.350 347.147 0.279942 0.149136 0.106481 H 24(1) active 221.685 187.414 0.279491 0.149576 0.106569 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7576.101 7040.758 0.279715 0.149635 0.106667 2(2) 6218.905 5894.057 0.279738 0.149582 0.106588 H 3(2) 6213.238 5920.306 0.279962 0.149661 0.106695 H 4(2) 6170.989 5825.495 0.280041 0.149613 0.106670 5(2) 6058.304 5770.653 0.279954 0.149494 0.106625 6(2) 5341.468 5011.099 0.279531 0.149690 0.106643 L 7(2) 2983.738 2923.573 0.281221 0.149481 0.106916 H 8(2) 2981.388 2910.493 0.281059 0.149879 0.106726 9(2) 2844.597 2755.381 0.279458 0.149558 0.106966 10(2) 2817.659 2743.160 0.278044 0.149379 0.106274 11(2) 2630.104 2552.213 0.279531 0.149427 0.106618 12(2) 2469.326 2396.076 0.279256 0.149528 0.106134 13(2) 2268.602 2195.612 0.279368 0.149304 0.106607 14(2) 2182.692 2131.789 0.277999 0.149448 0.106210 15(2) 2050.300 1992.888 0.278608 0.149118 0.106254 16(2) 1803.960 1763.997 0.278200 0.149504 0.106261 17(2) 1680.233 1659.136 0.279357 0.149330 0.106296 18(2) 1261.420 1230.049 0.280124 0.148014 0.105794 19(2) 915.143 916.896 0.279560 0.149410 0.106667 20(2) 828.083 764.891 0.280255 0.149359 0.106587 21(2) 623.509 613.827 0.281132 0.149484 0.106303 22(2) 588.886 586.826 0.281546 0.149329 0.106225 23(2) 558.700 563.715 0.279827 0.148668 0.106322 24(2) 443.369 446.537 0.278924 0.149549 0.106499 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6897.503 6577.451 0.279727 0.149609 0.106628 3(1) 1(1) 6894.670 6575.267 0.279839 0.149648 0.106681 3(1) 2(1) 6216.072 5923.920 0.279850 0.149621 0.106642 4(1) 1(1) 6873.545 6555.144 0.279878 0.149624 0.106669 4(1) 2(1) 6194.947 5885.207 0.279890 0.149598 0.106629 4(1) 3(1) 6192.114 5843.197 0.280002 0.149637 0.106683 5(1) 1(1) 6817.202 6510.622 0.279835 0.149565 0.106646 5(1) 2(1) 6138.605 5827.212 0.279846 0.149538 0.106607 5(1) 3(1) 6135.771 5843.208 0.279958 0.149577 0.106660 5(1) 4(1) 6114.647 5805.290 0.279997 0.149554 0.106647 6(1) 1(1) 6458.784 6164.372 0.279623 0.149663 0.106655 6(1) 2(1) 5780.187 5530.538 0.279635 0.149636 0.106616 6(1) 3(1) 5777.353 5530.842 0.279747 0.149675 0.106669 6(1) 4(1) 5756.229 5509.935 0.279786 0.149652 0.106657 6(1) 5(1) 5699.886 5463.831 0.279743 0.149592 0.106634 7(1) 1(1) 5279.919 5057.054 0.280468 0.149558 0.106791 7(1) 2(1) 4601.322 4416.173 0.280480 0.149532 0.106752 7(1) 3(1) 4598.488 4416.935 0.280592 0.149571 0.106805 7(1) 4(1) 4577.364 4393.364 0.280631 0.149547 0.106793 7(1) 5(1) 4521.021 4336.004 0.280588 0.149488 0.106770 7(1) 6(1) 4162.603 4010.313 0.280376 0.149586 0.106780 8(1) 1(1) 5278.744 5055.841 0.280387 0.149757 0.106696 8(1) 2(1) 4600.146 4407.579 0.280399 0.149730 0.106657 8(1) 3(1) 4597.313 4418.978 0.280511 0.149770 0.106710 8(1) 4(1) 4576.188 4396.965 0.280550 0.149746 0.106698 8(1) 5(1) 4519.846 4338.686 0.280507 0.149687 0.106675 8(1) 6(1) 4161.428 4009.188 0.280295 0.149785 0.106685 8(1) 7(1) 2982.563 2897.215 0.281140 0.149680 0.106821 9(1) 1(1) 5210.349 4985.284 0.279587 0.149597 0.106817 9(1) 2(1) 4531.751 4355.619 0.279598 0.149570 0.106777 9(1) 3(1) 4528.918 4353.318 0.279710 0.149609 0.106831 9(1) 4(1) 4507.793 4334.469 0.279750 0.149585 0.106818 9(1) 5(1) 4451.450 4291.872 0.279706 0.149526 0.106796 9(1) 6(1) 4093.032 3942.473 0.279495 0.149624 0.106805 9(1) 7(1) 2914.167 2834.684 0.280340 0.149520 0.106941 9(1) 8(1) 2912.992 2833.011 0.280259 0.149718 0.106846 10(1) 1(1) 5196.880 4983.775 0.278880 0.149507 0.106471 10(1) 2(1) 4518.282 4343.202 0.278891 0.149481 0.106431 10(1) 3(1) 4515.448 4348.069 0.279003 0.149520 0.106485 10(1) 4(1) 4494.324 4326.669 0.279042 0.149496 0.106472 10(1) 5(1) 4437.981 4297.075 0.278999 0.149437 0.106449 10(1) 6(1) 4079.563 3937.536 0.278788 0.149535 0.106459 10(1) 7(1) 2900.698 2827.213 0.279633 0.149430 0.106595 10(1) 8(1) 2899.523 2825.491 0.279552 0.149629 0.106500 10(1) 9(1) 2831.128 2756.149 0.278751 0.149468 0.106620 11(1) 1(1) 5103.102 4879.065 0.279623 0.149531 0.106642 11(1) 2(1) 4424.505 4250.824 0.279635 0.149505 0.106603 11(1) 3(1) 4421.671 4249.818 0.279747 0.149544 0.106656 11(1) 4(1) 4400.547 4230.333 0.279786 0.149520 0.106644 11(1) 5(1) 4344.204 4183.557 0.279743 0.149461 0.106621 11(1) 6(1) 3985.786 3838.262 0.279531 0.149559 0.106631 11(1) 7(1) 2806.921 2729.220 0.280376 0.149454 0.106767 11(1) 8(1) 2805.746 2727.829 0.280295 0.149653 0.106672 11(1) 9(1) 2737.350 2654.961 0.279495 0.149492 0.106792 11(1) 10(1) 2723.881 2657.001 0.278788 0.149403 0.106446 12(1) 1(1) 5022.713 4801.087 0.279486 0.149582 0.106401 12(1) 2(1) 4344.115 4173.953 0.279497 0.149555 0.106361 12(1) 3(1) 4341.282 4171.089 0.279609 0.149594 0.106415 12(1) 4(1) 4320.157 4151.390 0.279649 0.149570 0.106402 12(1) 5(1) 4263.815 4107.651 0.279605 0.149511 0.106379 12(1) 6(1) 3905.397 3760.760 0.279394 0.149609 0.106389 12(1) 7(1) 2726.532 2653.818 0.280239 0.149505 0.106525 12(1) 8(1) 2725.357 2652.235 0.280158 0.149703 0.106430 12(1) 9(1) 2656.961 2579.870 0.279357 0.149543 0.106550 12(1) 10(1) 2643.492 2580.077 0.278650 0.149453 0.106204 12(1) 11(1) 2549.715 2477.342 0.279394 0.149477 0.106376 13(1) 1(1) 4922.351 4706.852 0.279541 0.149470 0.106637 13(1) 2(1) 4243.753 4071.683 0.279553 0.149443 0.106598 13(1) 3(1) 4240.920 4073.302 0.279665 0.149482 0.106651 13(1) 4(1) 4219.795 4051.862 0.279704 0.149459 0.106638 13(1) 5(1) 4163.453 4004.980 0.279661 0.149399 0.106616 13(1) 6(1) 3805.035 3657.733 0.279449 0.149497 0.106625 13(1) 7(1) 2626.170 2550.133 0.280294 0.149393 0.106761 13(1) 8(1) 2624.995 2549.852 0.280214 0.149591 0.106666 13(1) 9(1) 2556.599 2479.392 0.279413 0.149431 0.106787 13(1) 10(1) 2543.130 2476.721 0.278706 0.149342 0.106441 13(1) 11(1) 2449.353 2377.786 0.279449 0.149365 0.106612 13(1) 12(1) 2368.964 2301.579 0.279312 0.149416 0.106370 14(1) 1(1) 4879.396 4671.371 0.278857 0.149542 0.106439 14(1) 2(1) 4200.798 4038.268 0.278869 0.149515 0.106399 14(1) 3(1) 4197.965 4038.507 0.278981 0.149554 0.106453 14(1) 4(1) 4176.841 4017.197 0.279020 0.149530 0.106440 14(1) 5(1) 4120.498 3970.532 0.278977 0.149471 0.106417 14(1) 6(1) 3762.080 3626.373 0.278765 0.149569 0.106427 14(1) 7(1) 2583.215 2515.850 0.279610 0.149465 0.106563 14(1) 8(1) 2582.040 2514.981 0.279529 0.149663 0.106468 14(1) 9(1) 2513.644 2452.305 0.278729 0.149503 0.106588 14(1) 10(1) 2500.175 2445.672 0.278022 0.149413 0.106242 14(1) 11(1) 2406.398 2343.783 0.278765 0.149437 0.106414 14(1) 12(1) 2326.009 2269.432 0.278628 0.149488 0.106172 14(1) 13(1) 2225.647 2166.439 0.278683 0.149376 0.106409 15(1) 1(1) 4813.200 4602.817 0.279161 0.149377 0.106460 15(1) 2(1) 4134.603 3966.859 0.279173 0.149350 0.106421 15(1) 3(1) 4131.769 3966.884 0.279285 0.149389 0.106474 15(1) 4(1) 4110.645 3946.122 0.279324 0.149365 0.106462 15(1) 5(1) 4054.302 3900.991 0.279281 0.149306 0.106439 15(1) 6(1) 3695.884 3555.721 0.279069 0.149404 0.106449 15(1) 7(1) 2517.019 2448.183 0.279914 0.149300 0.106585 15(1) 8(1) 2515.844 2445.715 0.279834 0.149498 0.106490 15(1) 9(1) 2447.448 2377.407 0.279033 0.149338 0.106610 15(1) 10(1) 2433.979 2374.148 0.278326 0.149248 0.106264 15(1) 11(1) 2340.202 2272.181 0.279069 0.149272 0.106436 15(1) 12(1) 2259.813 2197.255 0.278932 0.149323 0.106194 15(1) 13(1) 2159.451 2093.330 0.278988 0.149211 0.106430 15(1) 14(1) 2116.496 2064.057 0.278303 0.149283 0.106232 16(1) 1(1) 4690.031 4488.630 0.278958 0.149570 0.106464 16(1) 2(1) 4011.433 3853.087 0.278969 0.149543 0.106425 16(1) 3(1) 4008.599 3855.405 0.279081 0.149582 0.106478 16(1) 4(1) 3987.475 3834.033 0.279120 0.149558 0.106466 16(1) 5(1) 3931.132 3787.870 0.279077 0.149499 0.106443 16(1) 6(1) 3572.714 3439.535 0.278866 0.149597 0.106452 16(1) 7(1) 2393.849 2332.901 0.279711 0.149493 0.106589 16(1) 8(1) 2392.674 2331.625 0.279630 0.149691 0.106494 16(1) 9(1) 2324.279 2264.956 0.278829 0.149531 0.106614 16(1) 10(1) 2310.810 2260.939 0.278122 0.149442 0.106268 16(1) 11(1) 2217.032 2160.376 0.278866 0.149465 0.106440 16(1) 12(1) 2136.643 2083.963 0.278728 0.149516 0.106198 16(1) 13(1) 2036.281 1979.727 0.278784 0.149404 0.106434 16(1) 14(1) 1993.326 1949.089 0.278100 0.149476 0.106236 16(1) 15(1) 1927.130 1878.486 0.278404 0.149311 0.106258 17(1) 1(1) 4628.167 4435.376 0.279536 0.149483 0.106481 17(1) 2(1) 3949.569 3801.852 0.279548 0.149456 0.106442 17(1) 3(1) 3946.736 3802.543 0.279660 0.149495 0.106495 17(1) 4(1) 3925.611 3781.548 0.279699 0.149471 0.106483 17(1) 5(1) 3869.268 3735.161 0.279655 0.149412 0.106460 17(1) 6(1) 3510.850 3381.375 0.279444 0.149510 0.106469 17(1) 7(1) 2331.985 2280.642 0.280289 0.149406 0.106606 17(1) 8(1) 2330.810 2280.159 0.280208 0.149604 0.106511 17(1) 9(1) 2262.415 2212.902 0.279408 0.149444 0.106631 17(1) 10(1) 2248.946 2206.984 0.278700 0.149355 0.106285 17(1) 11(1) 2155.168 2108.756 0.279444 0.149378 0.106457 17(1) 12(1) 2074.779 2031.112 0.279307 0.149429 0.106215 17(1) 13(1) 1974.417 1926.466 0.279362 0.149317 0.106451 17(1) 14(1) 1931.462 1895.899 0.278678 0.149389 0.106253 17(1) 15(1) 1865.266 1825.695 0.278982 0.149224 0.106275 17(1) 16(1) 1742.097 1711.730 0.278779 0.149417 0.106278 18(1) 1(1) 4418.760 4222.039 0.279920 0.148825 0.106231 18(1) 2(1) 3740.163 3588.408 0.279931 0.148798 0.106191 18(1) 3(1) 3737.329 3588.799 0.280043 0.148837 0.106245 18(1) 4(1) 3716.205 3567.902 0.280082 0.148813 0.106232 18(1) 5(1) 3659.862 3522.040 0.280039 0.148754 0.106209 18(1) 6(1) 3301.444 3175.353 0.279828 0.148852 0.106219 18(1) 7(1) 2122.579 2067.327 0.280673 0.148747 0.106355 18(1) 8(1) 2121.404 2066.402 0.280592 0.148946 0.106260 18(1) 9(1) 2053.008 2001.029 0.279791 0.148786 0.106380 18(1) 10(1) 2039.539 1995.903 0.279084 0.148696 0.106034 18(1) 11(1) 1945.762 1896.337 0.279828 0.148720 0.106206 18(1) 12(1) 1865.373 1817.395 0.279690 0.148771 0.105964 18(1) 13(1) 1765.011 1716.985 0.279746 0.148659 0.106201 18(1) 14(1) 1722.056 1684.431 0.279062 0.148731 0.106002 18(1) 15(1) 1655.860 1611.049 0.279366 0.148566 0.106024 18(1) 16(1) 1532.690 1497.023 0.279162 0.148759 0.106028 18(1) 17(1) 1470.826 1440.638 0.279740 0.148672 0.106045 19(1) 1(1) 4245.622 4063.101 0.279638 0.149523 0.106667 19(1) 2(1) 3567.024 3429.477 0.279649 0.149496 0.106627 19(1) 3(1) 3564.191 3430.177 0.279761 0.149535 0.106681 19(1) 4(1) 3543.066 3409.069 0.279800 0.149512 0.106668 19(1) 5(1) 3486.723 3362.979 0.279757 0.149452 0.106646 19(1) 6(1) 3128.305 3016.418 0.279546 0.149550 0.106655 19(1) 7(1) 1949.440 1910.346 0.280391 0.149446 0.106791 19(1) 8(1) 1948.265 1908.282 0.280310 0.149645 0.106696 19(1) 9(1) 1879.870 1840.556 0.279509 0.149484 0.106816 19(1) 10(1) 1866.401 1836.992 0.278802 0.149395 0.106470 19(1) 11(1) 1772.623 1737.189 0.279546 0.149419 0.106642 19(1) 12(1) 1692.234 1660.012 0.279408 0.149469 0.106400 19(1) 13(1) 1591.872 1557.939 0.279464 0.149357 0.106637 19(1) 14(1) 1548.917 1527.915 0.278780 0.149429 0.106438 H 19(1) 15(1) 1482.721 1461.061 0.279084 0.149264 0.106460 19(1) 16(1) 1359.552 1339.862 0.278880 0.149457 0.106464 19(1) 17(1) 1297.688 1287.343 0.279459 0.149370 0.106481 19(1) 18(1) 1088.281 1073.291 0.279842 0.148712 0.106230 20(1) 1(1) 4202.092 3996.325 0.279985 0.149497 0.106627 20(1) 2(1) 3523.494 3360.491 0.279997 0.149471 0.106588 20(1) 3(1) 3520.661 3359.704 0.280109 0.149510 0.106641 20(1) 4(1) 3499.536 3339.255 0.280148 0.149486 0.106629 20(1) 5(1) 3443.194 3294.098 0.280104 0.149427 0.106606 20(1) 6(1) 3084.775 2946.808 0.279893 0.149525 0.106615 20(1) 7(1) 1905.911 1839.978 0.280738 0.149420 0.106751 20(1) 8(1) 1904.735 1838.812 0.280657 0.149619 0.106656 20(1) 9(1) 1836.340 1768.792 0.279857 0.149459 0.106777 20(1) 10(1) 1822.871 1767.457 0.279149 0.149369 0.106431 20(1) 11(1) 1729.094 1668.750 0.279893 0.149393 0.106602 20(1) 12(1) 1648.704 1591.849 0.279756 0.149444 0.106361 20(1) 13(1) 1548.342 1488.815 0.279811 0.149332 0.106597 20(1) 14(1) 1505.387 1459.182 0.279127 0.149404 0.106399 20(1) 15(1) 1439.192 1381.556 0.279431 0.149239 0.106420 20(1) 16(1) 1316.022 1271.430 0.279227 0.149432 0.106424 20(1) 17(1) 1254.158 1220.171 0.279806 0.149345 0.106441 20(1) 18(1) 1044.752 1006.713 0.280189 0.148686 0.106191 20(1) 19(1) 871.613 845.694 0.279908 0.149385 0.106627 21(1) 1(1) 4099.805 3913.053 0.280424 0.149560 0.106485 21(1) 2(1) 3421.207 3278.966 0.280435 0.149533 0.106446 21(1) 3(1) 3418.373 3278.705 0.280547 0.149572 0.106499 21(1) 4(1) 3397.249 3258.116 0.280586 0.149548 0.106486 21(1) 5(1) 3340.906 3212.533 0.280543 0.149489 0.106464 21(1) 6(1) 2982.488 2865.442 0.280332 0.149587 0.106473 21(1) 7(1) 1803.623 1759.185 0.281177 0.149483 0.106609 21(1) 8(1) 1802.448 1758.115 0.281096 0.149681 0.106514 21(1) 9(1) 1734.053 1692.091 0.280295 0.149521 0.106635 21(1) 10(1) 1720.584 1688.200 0.279588 0.149431 0.106288 21(1) 11(1) 1626.806 1585.498 0.280332 0.149455 0.106460 21(1) 12(1) 1546.417 1510.829 0.280194 0.149506 0.106218 21(1) 13(1) 1446.055 1406.314 0.280250 0.149394 0.106455 21(1) 14(1) 1403.100 1372.720 0.279566 0.149466 0.106256 21(1) 15(1) 1336.904 1304.589 0.279870 0.149301 0.106278 21(1) 16(1) 1213.734 1190.342 0.279666 0.149494 0.106282 21(1) 17(1) 1151.871 1138.940 0.280244 0.149407 0.106299 21(1) 18(1) 942.464 923.521 0.280628 0.148749 0.106048 21(1) 19(1) 769.326 764.875 0.280346 0.149447 0.106485 21(1) 20(1) 725.796 689.891 0.280693 0.149422 0.106445 22(1) 1(1) 4082.493 3898.327 0.280630 0.149482 0.106446 22(1) 2(1) 3403.896 3264.739 0.280642 0.149456 0.106407 22(1) 3(1) 3401.062 3264.063 0.280754 0.149495 0.106460 22(1) 4(1) 3379.938 3243.436 0.280793 0.149471 0.106447 22(1) 5(1) 3323.595 3197.839 0.280750 0.149412 0.106425 22(1) 6(1) 2965.177 2851.023 0.280538 0.149510 0.106434 22(1) 7(1) 1786.312 1744.462 0.281383 0.149405 0.106570 22(1) 8(1) 1785.137 1743.284 0.281303 0.149604 0.106475 22(1) 9(1) 1716.741 1676.412 0.280502 0.149444 0.106596 22(1) 10(1) 1703.272 1671.830 0.279795 0.149354 0.106249 22(1) 11(1) 1609.495 1570.601 0.280538 0.149378 0.106421 22(1) 12(1) 1529.106 1495.655 0.280401 0.149429 0.106179 22(1) 13(1) 1428.744 1393.648 0.280457 0.149317 0.106416 22(1) 14(1) 1385.789 1360.118 0.279772 0.149389 0.106218 22(1) 15(1) 1319.593 1290.209 0.280077 0.149224 0.106239 22(1) 16(1) 1196.423 1175.469 0.279873 0.149417 0.106243 22(1) 17(1) 1134.559 1123.668 0.280451 0.149330 0.106260 22(1) 18(1) 925.153 907.923 0.280835 0.148671 0.106009 22(1) 19(1) 752.014 750.033 0.280553 0.149370 0.106446 22(1) 20(1) 708.484 676.701 0.280900 0.149344 0.106406 22(1) 21(1) 606.197 601.551 0.281339 0.149407 0.106264 23(1) 1(1) 4067.400 3888.274 0.279771 0.149152 0.106495 23(1) 2(1) 3388.803 3251.998 0.279783 0.149125 0.106455 23(1) 3(1) 3385.969 3252.435 0.279895 0.149164 0.106509 23(1) 4(1) 3364.845 3231.801 0.279934 0.149140 0.106496 23(1) 5(1) 3308.502 3186.118 0.279891 0.149081 0.106474 23(1) 6(1) 2950.084 2841.882 0.279679 0.149179 0.106483 23(1) 7(1) 1771.219 1731.758 0.280524 0.149075 0.106619 23(1) 8(1) 1770.044 1730.953 0.280443 0.149273 0.106524 23(1) 9(1) 1701.648 1664.326 0.279643 0.149113 0.106644 23(1) 10(1) 1688.179 1659.571 0.278936 0.149024 0.106298 23(1) 11(1) 1594.402 1560.757 0.279679 0.149047 0.106470 23(1) 12(1) 1514.013 1483.105 0.279542 0.149098 0.106228 23(1) 13(1) 1413.651 1379.831 0.279597 0.148986 0.106465 23(1) 14(1) 1370.696 1348.894 0.278913 0.149058 0.106266 23(1) 15(1) 1304.500 1278.007 0.279217 0.148893 0.106288 23(1) 16(1) 1181.330 1164.059 0.279014 0.149086 0.106292 23(1) 17(1) 1119.466 1115.313 0.279592 0.148999 0.106309 23(1) 18(1) 910.060 898.810 0.279976 0.148341 0.106058 23(1) 19(1) 736.921 737.987 0.279694 0.149039 0.106494 23(1) 20(1) 693.392 661.291 0.280041 0.149014 0.106455 23(1) 21(1) 591.104 586.420 0.280480 0.149076 0.106313 23(1) 22(1) 573.793 573.476 0.280686 0.148999 0.106274 24(1) 1(1) 4009.735 3829.957 0.279319 0.149592 0.106583 24(1) 2(1) 3331.137 3194.716 0.279331 0.149566 0.106544 24(1) 3(1) 3328.304 3195.738 0.279443 0.149605 0.106597 24(1) 4(1) 3307.179 3174.863 0.279482 0.149581 0.106584 24(1) 5(1) 3250.837 3128.523 0.279439 0.149522 0.106562 24(1) 6(1) 2892.418 2782.739 0.279227 0.149620 0.106571 24(1) 7(1) 1713.554 1674.269 0.280072 0.149515 0.106707 24(1) 8(1) 1712.378 1674.094 0.279992 0.149714 0.106612 24(1) 9(1) 1643.983 1608.554 0.279191 0.149554 0.106733 24(1) 10(1) 1630.514 1604.616 0.278484 0.149464 0.106386 24(1) 11(1) 1536.737 1504.069 0.279227 0.149488 0.106558 24(1) 12(1) 1456.347 1426.296 0.279090 0.149539 0.106316 24(1) 13(1) 1355.985 1323.745 0.279146 0.149427 0.106553 24(1) 14(1) 1313.030 1290.157 0.278461 0.149499 0.106354 24(1) 15(1) 1246.835 1221.916 0.278766 0.149334 0.106376 24(1) 16(1) 1123.665 1108.108 0.278562 0.149527 0.106380 24(1) 17(1) 1061.801 1055.274 0.279140 0.149440 0.106397 24(1) 18(1) 852.395 844.333 0.279524 0.148781 0.106146 24(1) 19(1) 679.256 686.660 0.279242 0.149480 0.106583 24(1) 20(1) 635.726 607.869 0.279589 0.149454 0.106543 24(1) 21(1) 533.439 530.393 0.280028 0.149517 0.106401 24(1) 22(1) 516.127 517.223 0.280235 0.149439 0.106362 24(1) 23(1) 501.035 503.637 0.279375 0.149109 0.106411 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20788D+03 kJ/mol ZPE(anh)= 0.20512D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.19126D-35 0.64104D-35 QZvib 0.50256D+01 0.55222D+01 Energy 0.22255D+03 0.21998D+03 kJ/mol Enthalpy 0.22503D+03 0.22246D+03 kJ/mol Entropy 0.30692D+03 0.30834D+03 J/(mol K) Sp.Heat(V) 0.80429D+02 0.81570D+02 J/(mol K) Sp.Heat(P) 0.88743D+02 0.89885D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.19126D-35 0.64104D-35 QZvib 0.50256D+01 0.55222D+01 Energy 0.22255D+03 0.21998D+03 kJ/mol Enthalpy 0.22503D+03 0.22246D+03 kJ/mol Entropy 0.30692D+03 0.30834D+03 J/(mol K) Sp.Heat(V) 0.80429D+02 0.81570D+02 J/(mol K) Sp.Heat(P) 0.88743D+02 0.89885D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.77866D-20 0.17492D-19 QZvib 0.40582D+02 0.46884D+02 Energy 0.24246D+03 0.24019D+03 kJ/mol Enthalpy 0.24661D+03 0.24435D+03 kJ/mol Entropy 0.36141D+03 0.36361D+03 J/(mol K) Sp.Heat(V) 0.11510D+03 0.11690D+03 J/(mol K) Sp.Heat(P) 0.12342D+03 0.12522D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.98253D-07 0.17616D-06 QZvib 0.70931D+04 0.91202D+04 Energy 0.31394D+03 0.31275D+03 kJ/mol Enthalpy 0.32226D+03 0.32106D+03 kJ/mol Entropy 0.46431D+03 0.46797D+03 J/(mol K) Sp.Heat(V) 0.16448D+03 0.16680D+03 J/(mol K) Sp.Heat(P) 0.17280D+03 0.17511D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.38322D-01 0.66776D-01 QZvib 0.66442D+06 0.92757D+06 Energy 0.40294D+03 0.40283D+03 kJ/mol Enthalpy 0.41541D+03 0.41531D+03 kJ/mol Entropy 0.53952D+03 0.54407D+03 J/(mol K) Sp.Heat(V) 0.18884D+03 0.19081D+03 J/(mol K) Sp.Heat(P) 0.19716D+03 0.19912D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12517D+03 0.21941D+03 QZvib 0.33630D+08 0.49924D+08 Energy 0.50090D+03 0.50165D+03 kJ/mol Enthalpy 0.51753D+03 0.51828D+03 kJ/mol Entropy 0.59819D+03 0.60323D+03 J/(mol K) Sp.Heat(V) 0.20169D+03 0.20315D+03 J/(mol K) Sp.Heat(P) 0.21000D+03 0.21147D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.104456D-02 0.807759D-02 0.175455D-01 2(1) -0.133932D-01 0.876209D-02 0.569888D-02 3(1) -0.920775D-02 -0.239001D-02 -0.217533D-01 4(1) 0.235394D-02 0.469906D-02 0.287674D-02 5(1) 0.887224D-02 0.111773D-01 -0.777773D-02 6(1) 0.283796D-02 0.558968D-02 -0.176384D-02 7(1) 0.249726D-02 -0.369353D-02 -0.747828D-02 8(1) 0.747559D-03 0.538201D-02 0.170108D-01 9(1) -0.172766D-01 0.304418D-01 0.937684D-03 10(1) -0.875719D-02 -0.786676D-02 0.748748D-02 11(1) 0.175698D-01 -0.661789D-02 -0.172610D-03 12(1) -0.194097D-01 -0.276352D-01 -0.178174D-01 13(1) -0.350513D-01 0.406644D-01 0.109725D-01 14(1) 0.428754D-01 -0.237938D-01 -0.127029D-01 15(1) -0.119732D-01 0.491983D-01 0.129983D-01 16(1) 0.376066D-01 -0.310263D-01 -0.224832D-02 17(1) 0.230425D-01 -0.221115D-02 -0.469651D-02 18(1) -0.420135D-01 -0.110834D-01 -0.561755D-02 19(1) -0.263538D-01 0.742723D-02 0.168127D-01 20(1) -0.632067D-01 -0.530241D-01 -0.452390D-02 21(1) -0.899628D-01 -0.318499D-01 0.630715D-02 22(1) -0.715307D-01 -0.322338D-01 0.777847D-02 23(1) 0.825974D-01 0.491929D-02 -0.501818D-01 24(1) -0.550852D-01 -0.634856D-02 0.274440D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.158815D-02 0.259833D-02 0.440183D-02 2(2) -0.970833D-03 -0.160046D-02 -0.721387D-03 3(2) -0.818653D-03 0.490709D-04 -0.170300D-02 4(2) -0.994348D-03 -0.658608D-03 -0.844354D-03 5(2) -0.195445D-03 -0.340346D-03 0.249508D-03 6(2) 0.146894D-02 0.129319D-02 -0.635617D-03 7(2) 0.946832D-03 -0.934999D-03 -0.589368D-03 8(2) -0.663538D-03 0.121464D-02 0.185004D-02 9(2) 0.149967D-02 0.993233D-04 0.201392D-02 10(2) 0.647893D-03 0.700198D-03 -0.124635D-03 11(2) -0.296339D-04 0.183770D-02 0.226783D-02 12(2) -0.958516D-03 0.736635D-03 0.212224D-02 13(2) 0.229243D-02 -0.242155D-02 0.146154D-04 14(2) 0.103585D-02 0.918874D-03 0.133853D-02 15(2) 0.208026D-02 -0.142193D-02 -0.116445D-03 16(2) 0.314239D-02 -0.224343D-02 -0.954620D-03 17(2) 0.206943D-02 0.211638D-02 -0.701999D-03 18(2) -0.691095D-02 0.220572D-02 0.971588D-03 19(2) -0.266990D-02 0.201299D-02 0.844435D-03 20(2) 0.106243D-02 -0.375372D-02 0.449214D-02 21(2) 0.141154D-01 0.397670D-02 0.798113D-02 22(2) 0.552887D-03 0.203500D-02 0.418457D-02 23(2) 0.597170D-02 0.475320D-02 -0.325629D-03 24(2) 0.666637D-02 -0.153316D-02 -0.373366D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.251638D-04 -0.897809D-04 0.489493D-04 3(1) 1(1) 0.159673D-03 -0.245609D-03 -0.476834D-03 3(1) 2(1) -0.820571D-03 -0.529526D-04 0.248966D-03 4(1) 1(1) 0.953199D-04 -0.355961D-03 -0.456978D-03 4(1) 2(1) 0.147603D-02 -0.798902D-03 0.349717D-03 4(1) 3(1) 0.502065D-04 0.797196D-03 -0.314488D-02 5(1) 1(1) 0.157125D-04 -0.580149D-04 0.147875D-04 5(1) 2(1) 0.641031D-03 -0.299324D-03 -0.102516D-03 5(1) 3(1) 0.219291D-03 -0.119877D-03 0.316159D-03 5(1) 4(1) -0.306903D-03 0.399425D-06 -0.103303D-02 6(1) 1(1) 0.219017D-04 -0.221019D-04 -0.248382D-04 6(1) 2(1) 0.116354D-03 -0.591905D-04 0.270777D-04 6(1) 3(1) -0.830575D-04 -0.199898D-03 0.201779D-03 6(1) 4(1) -0.147592D-03 -0.135680D-03 0.808453D-04 6(1) 5(1) -0.317626D-04 0.240415D-04 -0.244921D-04 7(1) 1(1) 0.681395D-04 0.290017D-04 -0.243011D-03 7(1) 2(1) -0.243371D-03 -0.117750D-02 -0.121555D-02 7(1) 3(1) -0.883229D-03 0.208301D-03 -0.409160D-03 7(1) 4(1) 0.123024D-02 -0.687026D-03 0.572954D-03 7(1) 5(1) 0.644236D-03 -0.521595D-03 -0.765620D-03 7(1) 6(1) -0.257604D-04 0.388878D-04 -0.112992D-03 8(1) 1(1) 0.245301D-03 -0.377179D-03 -0.642131D-03 8(1) 2(1) -0.128694D-02 0.381513D-03 -0.380724D-03 8(1) 3(1) -0.552830D-03 0.112333D-03 0.331710D-03 8(1) 4(1) 0.362758D-03 -0.335004D-04 -0.134048D-02 8(1) 5(1) 0.462825D-03 -0.125321D-03 0.127097D-02 8(1) 6(1) -0.664228D-04 -0.657019D-05 0.654251D-04 8(1) 7(1) -0.172029D-02 0.600194D-03 -0.139593D-02 9(1) 1(1) 0.108281D-02 -0.179724D-02 -0.234101D-02 9(1) 2(1) 0.484796D-05 0.196465D-03 0.107073D-03 9(1) 3(1) 0.332649D-04 -0.322680D-03 -0.207680D-03 9(1) 4(1) 0.134647D-03 0.128379D-03 -0.137351D-03 9(1) 5(1) -0.217294D-03 0.169712D-03 0.673307D-04 9(1) 6(1) -0.478366D-03 -0.387215D-03 0.141004D-03 9(1) 7(1) 0.657497D-03 -0.107967D-02 0.212296D-03 9(1) 8(1) 0.254700D-03 -0.600822D-03 0.187596D-02 10(1) 1(1) 0.475700D-03 -0.756914D-03 -0.110483D-02 10(1) 2(1) 0.182804D-02 -0.120368D-02 -0.303770D-03 10(1) 3(1) 0.627947D-03 0.514524D-04 0.366802D-03 10(1) 4(1) -0.798018D-03 -0.465930D-03 -0.181356D-02 10(1) 5(1) -0.118101D-02 -0.134369D-02 0.452241D-03 10(1) 6(1) -0.577711D-05 -0.218135D-03 0.157595D-03 10(1) 7(1) -0.157952D-02 0.111355D-02 0.114732D-02 10(1) 8(1) -0.139145D-02 -0.744043D-04 -0.157802D-02 10(1) 9(1) -0.209183D-03 -0.852319D-03 0.181656D-02 11(1) 1(1) -0.579714D-03 0.135882D-02 0.907460D-03 11(1) 2(1) -0.237394D-03 0.220176D-03 -0.301002D-03 11(1) 3(1) 0.543917D-04 -0.501876D-03 0.253346D-02 11(1) 4(1) 0.365385D-03 0.327473D-03 -0.247174D-03 11(1) 5(1) 0.839380D-04 -0.881510D-04 0.202806D-02 11(1) 6(1) -0.218464D-03 0.374113D-03 -0.368437D-03 11(1) 7(1) -0.658454D-03 -0.315800D-03 0.570203D-04 11(1) 8(1) 0.746065D-03 0.610088D-03 -0.777677D-03 11(1) 9(1) 0.188791D-02 0.240565D-03 -0.128199D-02 11(1) 10(1) 0.489549D-03 -0.588505D-03 -0.107510D-02 12(1) 1(1) -0.996300D-03 0.943636D-03 0.823704D-04 12(1) 2(1) -0.620303D-04 0.100548D-02 0.440646D-03 12(1) 3(1) 0.352522D-03 -0.474684D-03 -0.134523D-03 12(1) 4(1) 0.170541D-04 0.119548D-03 0.217884D-03 12(1) 5(1) -0.822413D-03 0.749507D-03 0.146732D-03 12(1) 6(1) 0.331783D-03 -0.349721D-03 0.328329D-03 12(1) 7(1) -0.546154D-03 -0.466801D-03 0.514785D-03 12(1) 8(1) -0.941564D-04 -0.285885D-03 -0.690336D-03 12(1) 9(1) -0.481867D-04 -0.176199D-02 -0.197949D-02 12(1) 10(1) -0.666712D-04 -0.380719D-03 -0.129858D-02 12(1) 11(1) 0.171238D-03 0.238930D-03 0.277106D-02 13(1) 1(1) -0.180414D-03 0.193935D-03 -0.459973D-03 13(1) 2(1) 0.116474D-02 0.184310D-03 0.228046D-03 13(1) 3(1) 0.755015D-03 0.447082D-03 -0.514308D-04 13(1) 4(1) -0.122553D-02 0.256045D-07 0.220753D-04 13(1) 5(1) -0.130681D-02 0.247984D-03 -0.428991D-03 13(1) 6(1) -0.159847D-02 -0.729969D-03 -0.226377D-04 13(1) 7(1) -0.580892D-04 -0.665276D-03 -0.182221D-03 13(1) 8(1) -0.140545D-03 -0.394751D-03 0.429002D-03 13(1) 9(1) 0.881279D-03 -0.683630D-03 0.355702D-03 13(1) 10(1) -0.254786D-03 -0.184444D-02 0.679469D-03 13(1) 11(1) -0.108988D-02 0.241758D-05 0.149245D-04 13(1) 12(1) 0.613514D-03 0.810586D-03 0.190226D-04 14(1) 1(1) -0.342920D-03 0.410439D-03 -0.186809D-03 14(1) 2(1) 0.148420D-03 -0.114281D-02 -0.491901D-03 14(1) 3(1) -0.139580D-03 0.466921D-03 -0.667033D-03 14(1) 4(1) 0.724425D-03 -0.435564D-03 -0.301920D-03 14(1) 5(1) 0.833961D-03 -0.955648D-03 -0.105695D-02 14(1) 6(1) -0.277192D-03 0.402631D-03 -0.234671D-03 14(1) 7(1) 0.397876D-03 0.125991D-02 -0.712352D-05 14(1) 8(1) -0.144127D-03 -0.470955D-03 0.340425D-03 14(1) 9(1) 0.572866D-03 0.318870D-05 -0.202212D-02 14(1) 10(1) -0.115872D-02 -0.439613D-03 0.419788D-03 14(1) 11(1) 0.977981D-03 0.246836D-03 0.183293D-02 14(1) 12(1) -0.115048D-02 -0.437920D-04 0.181618D-02 14(1) 13(1) -0.170197D-02 0.183416D-02 0.265252D-03 15(1) 1(1) -0.347542D-03 -0.582482D-05 0.176274D-03 15(1) 2(1) -0.394385D-03 -0.230070D-03 -0.265196D-03 15(1) 3(1) -0.175060D-03 -0.126926D-03 0.818819D-03 15(1) 4(1) 0.386513D-03 -0.365543D-03 0.275833D-03 15(1) 5(1) 0.832112D-03 -0.323029D-04 0.664280D-03 15(1) 6(1) 0.511558D-03 -0.244072D-03 0.271214D-03 15(1) 7(1) 0.403082D-03 -0.438773D-03 0.395125D-03 15(1) 8(1) 0.865848D-03 0.440039D-03 -0.464255D-03 15(1) 9(1) 0.930739D-03 -0.123137D-02 0.133015D-02 15(1) 10(1) -0.113076D-02 -0.679158D-03 -0.215351D-03 15(1) 11(1) 0.936071D-03 -0.453906D-03 -0.502415D-03 15(1) 12(1) -0.123373D-02 0.829688D-04 -0.149857D-02 15(1) 13(1) 0.234479D-02 -0.255037D-02 -0.387005D-03 15(1) 14(1) -0.240424D-03 0.133110D-02 -0.899846D-03 16(1) 1(1) -0.380534D-04 -0.245077D-03 0.356993D-03 16(1) 2(1) -0.292265D-03 0.404020D-04 0.191440D-03 16(1) 3(1) 0.109149D-03 -0.168340D-04 -0.402582D-03 16(1) 4(1) -0.444491D-03 -0.633381D-03 -0.117514D-03 16(1) 5(1) 0.258134D-03 0.292317D-03 0.451698D-03 16(1) 6(1) -0.684641D-03 0.811192D-03 -0.553419D-03 16(1) 7(1) -0.302950D-03 -0.773047D-03 0.356729D-04 16(1) 8(1) -0.420405D-04 0.523238D-03 -0.610579D-03 16(1) 9(1) -0.101070D-02 0.193648D-02 0.822341D-03 16(1) 10(1) -0.967977D-03 -0.169279D-02 -0.867914D-03 16(1) 11(1) 0.470050D-03 -0.309262D-03 0.176886D-03 16(1) 12(1) -0.869957D-03 -0.558927D-03 -0.569402D-03 16(1) 13(1) -0.358652D-02 0.376083D-02 0.518836D-03 16(1) 14(1) 0.241688D-02 -0.245552D-03 0.301057D-03 16(1) 15(1) -0.238309D-02 0.449326D-02 0.121670D-03 17(1) 1(1) 0.337292D-05 -0.276160D-04 0.876935D-04 17(1) 2(1) -0.834256D-03 -0.340149D-03 0.187289D-03 17(1) 3(1) 0.321082D-04 -0.651370D-06 -0.361700D-03 17(1) 4(1) 0.458270D-03 0.312292D-03 -0.224443D-04 17(1) 5(1) 0.741307D-04 0.320173D-03 -0.929931D-04 17(1) 6(1) 0.766919D-03 -0.111922D-02 0.883233D-03 17(1) 7(1) -0.428435D-03 -0.313413D-03 -0.410484D-03 17(1) 8(1) -0.491914D-03 0.480611D-04 0.181031D-03 17(1) 9(1) 0.216092D-03 0.175292D-02 -0.311082D-04 17(1) 10(1) -0.297359D-03 -0.187136D-02 0.398090D-03 17(1) 11(1) -0.106713D-03 0.597954D-03 -0.313729D-03 17(1) 12(1) 0.286633D-03 -0.101432D-02 0.183971D-03 17(1) 13(1) -0.143026D-02 0.167971D-02 0.241696D-03 17(1) 14(1) 0.813092D-03 0.125411D-02 0.560459D-03 17(1) 15(1) -0.450060D-04 0.151938D-02 0.862632D-04 17(1) 16(1) 0.696639D-03 -0.875925D-03 -0.323122D-03 18(1) 1(1) 0.379614D-03 -0.108211D-03 -0.754706D-03 18(1) 2(1) 0.147555D-03 0.690083D-03 0.185446D-03 18(1) 3(1) -0.328625D-03 0.213043D-03 -0.780271D-03 18(1) 4(1) -0.872925D-03 -0.327720D-03 0.251705D-03 18(1) 5(1) 0.245186D-03 0.651267D-03 -0.199387D-03 18(1) 6(1) 0.673347D-03 0.584379D-04 0.981722D-04 18(1) 7(1) 0.395949D-03 -0.434607D-04 0.375724D-03 18(1) 8(1) 0.334151D-03 -0.259268D-03 -0.322965D-03 18(1) 9(1) -0.198144D-03 -0.912207D-03 -0.261624D-03 18(1) 10(1) -0.119190D-02 -0.102116D-03 -0.940122D-03 18(1) 11(1) -0.608229D-04 -0.368073D-03 0.401034D-03 18(1) 12(1) -0.377729D-03 0.102677D-02 0.790269D-03 18(1) 13(1) 0.248514D-02 -0.142299D-02 0.477452D-03 18(1) 14(1) -0.920377D-03 -0.256435D-03 0.773679D-03 18(1) 15(1) 0.173797D-03 -0.829768D-03 -0.158425D-02 18(1) 16(1) -0.114217D-02 0.260688D-02 0.338723D-02 18(1) 17(1) 0.563429D-03 -0.138071D-02 -0.217978D-02 19(1) 1(1) 0.245860D-03 -0.514870D-03 0.216801D-03 19(1) 2(1) 0.266834D-03 0.134349D-02 0.550847D-04 19(1) 3(1) -0.222585D-03 -0.660522D-03 0.319386D-03 19(1) 4(1) 0.498371D-03 0.124619D-02 -0.324359D-03 19(1) 5(1) -0.306490D-03 -0.200955D-03 0.109228D-03 19(1) 6(1) 0.342523D-03 0.197987D-03 -0.175248D-03 19(1) 7(1) -0.251049D-03 0.365814D-03 0.180377D-03 19(1) 8(1) 0.292161D-03 0.256388D-03 0.878510D-03 19(1) 9(1) 0.359725D-03 -0.653117D-03 0.498943D-03 19(1) 10(1) -0.790631D-03 0.181733D-03 0.170926D-02 19(1) 11(1) 0.238750D-03 -0.177102D-02 -0.145751D-02 19(1) 12(1) 0.964085D-03 -0.976441D-03 -0.176368D-02 19(1) 13(1) -0.103255D-03 0.514896D-03 0.169558D-02 19(1) 14(1) 0.146846D-02 -0.752042D-03 -0.149916D-02 19(1) 15(1) -0.476822D-02 0.659889D-02 0.592782D-02 19(1) 16(1) 0.409288D-02 -0.294733D-02 0.622938D-03 19(1) 17(1) -0.263502D-02 0.426373D-03 -0.188431D-03 19(1) 18(1) -0.289256D-01 0.144317D-01 0.757783D-02 20(1) 1(1) 0.212081D-02 0.105510D-02 0.127601D-04 20(1) 2(1) 0.260184D-03 0.103266D-02 0.322242D-03 20(1) 3(1) 0.415038D-03 -0.118340D-03 -0.288192D-03 20(1) 4(1) -0.643907D-04 0.155107D-03 -0.464951D-04 20(1) 5(1) -0.246590D-03 0.486106D-03 0.211089D-03 20(1) 6(1) 0.333864D-03 0.104946D-02 0.349138D-03 20(1) 7(1) 0.365071D-03 0.331878D-03 -0.199751D-03 20(1) 8(1) -0.205976D-03 -0.258079D-03 -0.512031D-03 20(1) 9(1) -0.115343D-02 -0.497780D-03 -0.181121D-03 20(1) 10(1) -0.827978D-03 -0.192768D-03 -0.282935D-04 20(1) 11(1) 0.244710D-02 0.264155D-03 0.187501D-03 20(1) 12(1) 0.665285D-03 0.146239D-02 0.904726D-03 20(1) 13(1) 0.328922D-02 -0.668496D-03 -0.863392D-03 20(1) 14(1) 0.312762D-02 -0.353407D-02 -0.464625D-02 20(1) 15(1) 0.820494D-02 -0.975469D-02 -0.592489D-03 20(1) 16(1) -0.326390D-02 -0.111806D-02 -0.119049D-02 20(1) 17(1) 0.317880D-02 0.374729D-03 0.211656D-02 20(1) 18(1) -0.169999D-02 0.193876D-01 0.410900D-02 20(1) 19(1) -0.189981D-02 0.364244D-03 -0.144454D-02 21(1) 1(1) 0.254667D-02 0.824876D-03 -0.138654D-03 21(1) 2(1) -0.709272D-03 -0.887372D-03 -0.156852D-03 21(1) 3(1) -0.474991D-03 -0.383928D-03 -0.137444D-03 21(1) 4(1) 0.448112D-06 0.121428D-04 -0.349605D-03 21(1) 5(1) -0.371157D-03 -0.284202D-04 0.258408D-03 21(1) 6(1) 0.754343D-03 0.607738D-03 -0.779223D-04 21(1) 7(1) 0.632970D-03 0.158787D-03 -0.502754D-03 21(1) 8(1) -0.306968D-03 0.628034D-03 -0.178502D-03 21(1) 9(1) -0.153462D-02 0.120536D-03 0.255335D-03 21(1) 10(1) -0.417018D-03 -0.723709D-03 0.154758D-03 21(1) 11(1) 0.754165D-03 0.224029D-04 -0.369254D-03 21(1) 12(1) 0.226315D-02 0.166516D-02 -0.577470D-03 21(1) 13(1) 0.411751D-02 -0.206529D-02 0.204541D-03 21(1) 14(1) -0.128933D-01 0.657216D-02 0.384843D-02 21(1) 15(1) 0.339407D-02 0.119063D-02 -0.806720D-05 21(1) 16(1) -0.531234D-02 0.187666D-02 0.318319D-03 21(1) 17(1) 0.841772D-02 -0.101660D-01 -0.225645D-02 21(1) 18(1) 0.687368D-02 -0.607313D-02 -0.252947D-02 21(1) 19(1) 0.400265D-02 -0.912136D-03 -0.159634D-02 21(1) 20(1) 0.674256D-02 -0.135267D-02 0.694599D-02 22(1) 1(1) 0.237484D-02 0.637586D-03 -0.416980D-04 22(1) 2(1) 0.811296D-03 0.102159D-02 0.239379D-03 22(1) 3(1) 0.285419D-03 0.141082D-04 -0.481308D-03 22(1) 4(1) -0.486909D-03 -0.426207D-03 0.108841D-03 22(1) 5(1) -0.929330D-04 0.390704D-03 0.501034D-05 22(1) 6(1) -0.516205D-03 -0.700829D-03 0.335355D-03 22(1) 7(1) 0.396426D-03 -0.137226D-03 0.408748D-04 22(1) 8(1) 0.405747D-04 -0.652733D-03 -0.382705D-03 22(1) 9(1) -0.540382D-03 -0.453275D-03 0.623060D-03 22(1) 10(1) -0.569315D-03 0.501522D-03 0.250570D-04 22(1) 11(1) 0.255332D-02 0.121965D-02 -0.256465D-03 22(1) 12(1) 0.146327D-02 -0.852700D-03 0.593660D-03 22(1) 13(1) 0.114752D-01 -0.134514D-01 -0.197922D-02 22(1) 14(1) -0.300954D-02 0.515093D-02 0.173631D-02 22(1) 15(1) -0.186629D-01 0.751682D-02 -0.107311D-03 22(1) 16(1) -0.297964D-02 0.215495D-02 0.292043D-03 22(1) 17(1) -0.506170D-03 0.951097D-03 0.475376D-04 22(1) 18(1) -0.411509D-03 0.103257D-02 -0.382956D-03 22(1) 19(1) 0.233115D-02 -0.470884D-03 -0.900663D-03 22(1) 20(1) 0.146512D-02 -0.797747D-05 0.644344D-02 22(1) 21(1) 0.615395D-03 0.108881D-02 0.703594D-02 23(1) 1(1) -0.171155D-02 -0.103755D-02 -0.658246D-03 23(1) 2(1) 0.395322D-03 0.471474D-04 0.610402D-03 23(1) 3(1) -0.119590D-02 0.293363D-03 0.617208D-03 23(1) 4(1) -0.501933D-05 -0.260676D-03 -0.443047D-03 23(1) 5(1) -0.299727D-04 -0.828249D-04 0.286502D-03 23(1) 6(1) -0.161328D-03 -0.198809D-03 0.275860D-03 23(1) 7(1) -0.388025D-03 0.184048D-03 -0.862397D-03 23(1) 8(1) 0.669263D-03 -0.508856D-03 -0.209648D-03 23(1) 9(1) 0.635590D-03 0.953974D-03 -0.667320D-03 23(1) 10(1) -0.142614D-03 0.147232D-03 -0.336563D-04 23(1) 11(1) -0.119376D-02 -0.237778D-03 0.508500D-03 23(1) 12(1) -0.288100D-03 -0.588927D-03 -0.674319D-03 23(1) 13(1) 0.128675D-02 -0.696436D-02 -0.455826D-03 23(1) 14(1) -0.812623D-03 -0.263498D-02 -0.753403D-03 23(1) 15(1) 0.683619D-02 -0.524137D-03 0.155660D-02 23(1) 16(1) 0.293379D-02 -0.201707D-02 -0.152318D-02 23(1) 17(1) 0.605573D-03 -0.117685D-02 0.107363D-02 23(1) 18(1) -0.255921D-01 0.194116D-01 0.323383D-03 23(1) 19(1) 0.543484D-03 0.201084D-02 0.260883D-03 23(1) 20(1) -0.101101D-01 -0.568602D-03 -0.589808D-02 23(1) 21(1) -0.302005D-02 -0.246356D-02 -0.691272D-02 23(1) 22(1) -0.380566D-02 -0.118741D-02 -0.334730D-02 24(1) 1(1) 0.104756D-02 0.730624D-03 0.404571D-03 24(1) 2(1) 0.977472D-03 0.472915D-03 0.178965D-02 24(1) 3(1) -0.427477D-03 0.800971D-03 0.248630D-03 24(1) 4(1) 0.140088D-02 -0.112655D-02 -0.390861D-03 24(1) 5(1) -0.413273D-03 0.742533D-03 0.242961D-03 24(1) 6(1) 0.237183D-03 0.250869D-03 -0.164679D-03 24(1) 7(1) -0.823269D-04 0.960829D-03 -0.246746D-02 24(1) 8(1) 0.853876D-03 -0.211102D-02 -0.126504D-02 24(1) 9(1) -0.622868D-03 -0.466868D-04 0.378653D-03 24(1) 10(1) -0.229434D-03 0.170966D-04 -0.151414D-04 24(1) 11(1) 0.939899D-03 0.549122D-04 0.419205D-03 24(1) 12(1) 0.488181D-03 0.212441D-02 -0.762799D-03 24(1) 13(1) -0.220438D-02 0.323370D-02 0.398188D-03 24(1) 14(1) -0.260605D-01 0.715958D-02 0.179413D-03 24(1) 15(1) 0.285381D-02 0.236235D-02 0.166063D-02 24(1) 16(1) -0.746709D-02 0.562875D-02 0.135718D-02 24(1) 17(1) 0.302061D-02 0.278364D-02 -0.854751D-03 24(1) 18(1) -0.527296D-02 -0.227455D-02 0.275869D-02 24(1) 19(1) 0.439852D-03 -0.672923D-03 -0.848306D-03 24(1) 20(1) 0.313111D-02 -0.530141D-03 0.341352D-02 24(1) 21(1) 0.421373D-02 0.188242D-02 0.414584D-02 24(1) 22(1) 0.394841D-02 0.205987D-02 0.303739D-02 24(1) 23(1) -0.774165D-02 -0.465796D-02 -0.464624D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.104456D-02 0.807759D-02 0.175455D-01 2(1) 0.407919D-02 -0.481182D-02 -0.165441D-01 3(1) -0.172245D-01 -0.314050D-02 -0.954816D-02 4(1) -0.408575D-02 0.119871D-01 0.342117D-03 5(1) 0.417473D-02 0.667491D-02 -0.662433D-02 6(1) 0.283796D-02 0.558968D-02 -0.176384D-02 7(1) 0.379991D-02 -0.604701D-02 -0.104323D-01 8(1) -0.152933D-02 0.699171D-02 0.145461D-01 9(1) -0.172766D-01 0.304418D-01 0.937684D-03 10(1) -0.101052D-01 -0.683421D-02 0.771133D-02 11(1) 0.951693D-02 -0.148056D-01 -0.465828D-02 12(1) -0.235396D-01 -0.244820D-01 -0.171407D-01 13(1) -0.345771D-01 0.401793D-01 0.108042D-01 14(1) 0.441128D-01 -0.303197D-01 -0.143664D-01 15(1) -0.597664D-02 0.454679D-01 0.111323D-01 16(1) 0.376066D-01 -0.310263D-01 -0.224832D-02 17(1) 0.230425D-01 -0.221115D-02 -0.469651D-02 18(1) -0.394122D-01 -0.982501D-02 -0.653327D-02 19(1) -0.263538D-01 0.742723D-02 0.168127D-01 20(1) -0.632067D-01 -0.530241D-01 -0.452390D-02 21(1) -0.282274D-02 -0.232818D-02 -0.118610D-01 22(1) -0.224595D-01 -0.298077D-01 -0.278413D-01 23(1) 0.150165D+00 0.349786D-01 -0.495091D-01 24(1) 0.216633D-02 -0.719501D-03 -0.216788D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.158815D-02 0.259833D-02 0.440183D-02 2(2) -0.332466D-03 -0.128837D-02 0.160604D-03 3(2) -0.132642D-03 0.255478D-03 -0.880868D-03 4(2) -0.157268D-02 -0.112804D-02 -0.182533D-02 5(2) -0.195445D-03 -0.340346D-03 0.249508D-03 6(2) 0.146894D-02 0.129319D-02 -0.635617D-03 7(2) -0.124500D-03 -0.323207D-02 0.123005D-01 8(2) 0.151563D-02 -0.373281D-03 -0.424805D-02 9(2) 0.149967D-02 0.993233D-04 0.201392D-02 10(2) 0.647893D-03 0.700198D-03 -0.124635D-03 11(2) -0.296339D-04 0.183770D-02 0.226783D-02 12(2) -0.958516D-03 0.736635D-03 0.212224D-02 13(2) 0.229243D-02 -0.242155D-02 0.146154D-04 14(2) 0.103585D-02 0.918874D-03 0.133853D-02 15(2) 0.208026D-02 -0.142193D-02 -0.116445D-03 16(2) 0.314239D-02 -0.224343D-02 -0.954620D-03 17(2) 0.206943D-02 0.211638D-02 -0.701999D-03 18(2) -0.691095D-02 0.220572D-02 0.971588D-03 19(2) -0.266990D-02 0.201299D-02 0.844435D-03 20(2) 0.106243D-02 -0.375372D-02 0.449214D-02 21(2) 0.141154D-01 0.397670D-02 0.798113D-02 22(2) 0.552887D-03 0.203500D-02 0.418457D-02 23(2) 0.597170D-02 0.475320D-02 -0.325629D-03 24(2) 0.666637D-02 -0.153316D-02 -0.373366D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.251638D-04 -0.897809D-04 0.489493D-04 3(1) 1(1) 0.159673D-03 -0.245609D-03 -0.476834D-03 3(1) 2(1) -0.820571D-03 -0.529526D-04 0.248966D-03 4(1) 1(1) 0.953199D-04 -0.355961D-03 -0.456978D-03 4(1) 2(1) 0.147603D-02 -0.798902D-03 0.349717D-03 4(1) 3(1) 0.502065D-04 0.797196D-03 -0.314488D-02 5(1) 1(1) 0.157125D-04 -0.580149D-04 0.147875D-04 5(1) 2(1) 0.641031D-03 -0.299324D-03 -0.102516D-03 5(1) 3(1) 0.219291D-03 -0.119877D-03 0.316159D-03 5(1) 4(1) -0.306903D-03 0.399425D-06 -0.103303D-02 6(1) 1(1) 0.219017D-04 -0.221019D-04 -0.248382D-04 6(1) 2(1) 0.116354D-03 -0.591905D-04 0.270777D-04 6(1) 3(1) -0.830575D-04 -0.199898D-03 0.201779D-03 6(1) 4(1) -0.147592D-03 -0.135680D-03 0.808453D-04 6(1) 5(1) -0.317626D-04 0.240415D-04 -0.244921D-04 7(1) 1(1) 0.681395D-04 0.290017D-04 -0.243011D-03 7(1) 2(1) -0.243371D-03 -0.117750D-02 -0.121555D-02 7(1) 3(1) -0.883229D-03 0.208301D-03 -0.409160D-03 7(1) 4(1) 0.123024D-02 -0.687026D-03 0.572954D-03 7(1) 5(1) 0.644236D-03 -0.521595D-03 -0.765620D-03 7(1) 6(1) -0.257604D-04 0.388878D-04 -0.112992D-03 8(1) 1(1) 0.245301D-03 -0.377179D-03 -0.642131D-03 8(1) 2(1) -0.128694D-02 0.381513D-03 -0.380724D-03 8(1) 3(1) -0.552830D-03 0.112333D-03 0.331710D-03 8(1) 4(1) 0.362758D-03 -0.335004D-04 -0.134048D-02 8(1) 5(1) 0.462825D-03 -0.125321D-03 0.127097D-02 8(1) 6(1) -0.664228D-04 -0.657019D-05 0.654251D-04 8(1) 7(1) -0.172029D-02 0.600194D-03 -0.139593D-02 9(1) 1(1) 0.108281D-02 -0.179724D-02 -0.234101D-02 9(1) 2(1) 0.484796D-05 0.196465D-03 0.107073D-03 9(1) 3(1) 0.332649D-04 -0.322680D-03 -0.207680D-03 9(1) 4(1) 0.134647D-03 0.128379D-03 -0.137351D-03 9(1) 5(1) -0.217294D-03 0.169712D-03 0.673307D-04 9(1) 6(1) -0.478366D-03 -0.387215D-03 0.141004D-03 9(1) 7(1) 0.657497D-03 -0.107967D-02 0.212296D-03 9(1) 8(1) 0.254700D-03 -0.600822D-03 0.187596D-02 10(1) 1(1) 0.475700D-03 -0.756914D-03 -0.110483D-02 10(1) 2(1) 0.182804D-02 -0.120368D-02 -0.303770D-03 10(1) 3(1) 0.627947D-03 0.514524D-04 0.366802D-03 10(1) 4(1) -0.798018D-03 -0.465930D-03 -0.181356D-02 10(1) 5(1) -0.118101D-02 -0.134369D-02 0.452241D-03 10(1) 6(1) -0.577711D-05 -0.218135D-03 0.157595D-03 10(1) 7(1) -0.157952D-02 0.111355D-02 0.114732D-02 10(1) 8(1) -0.139145D-02 -0.744043D-04 -0.157802D-02 10(1) 9(1) -0.209183D-03 -0.852319D-03 0.181656D-02 11(1) 1(1) -0.579714D-03 0.135882D-02 0.907460D-03 11(1) 2(1) -0.237394D-03 0.220176D-03 -0.301002D-03 11(1) 3(1) 0.543917D-04 -0.501876D-03 0.253346D-02 11(1) 4(1) 0.365385D-03 0.327473D-03 -0.247174D-03 11(1) 5(1) 0.839380D-04 -0.881510D-04 0.202806D-02 11(1) 6(1) -0.218464D-03 0.374113D-03 -0.368437D-03 11(1) 7(1) -0.658454D-03 -0.315800D-03 0.570203D-04 11(1) 8(1) 0.746065D-03 0.610088D-03 -0.777677D-03 11(1) 9(1) 0.188791D-02 0.240565D-03 -0.128199D-02 11(1) 10(1) 0.489549D-03 -0.588505D-03 -0.107510D-02 12(1) 1(1) -0.996300D-03 0.943636D-03 0.823704D-04 12(1) 2(1) -0.620303D-04 0.100548D-02 0.440646D-03 12(1) 3(1) 0.352522D-03 -0.474684D-03 -0.134523D-03 12(1) 4(1) 0.170541D-04 0.119548D-03 0.217884D-03 12(1) 5(1) -0.822413D-03 0.749507D-03 0.146732D-03 12(1) 6(1) 0.331783D-03 -0.349721D-03 0.328329D-03 12(1) 7(1) -0.546154D-03 -0.466801D-03 0.514785D-03 12(1) 8(1) -0.941564D-04 -0.285885D-03 -0.690336D-03 12(1) 9(1) -0.481867D-04 -0.176199D-02 -0.197949D-02 12(1) 10(1) -0.666712D-04 -0.380719D-03 -0.129858D-02 12(1) 11(1) 0.171238D-03 0.238930D-03 0.277106D-02 13(1) 1(1) -0.180414D-03 0.193935D-03 -0.459973D-03 13(1) 2(1) 0.116474D-02 0.184310D-03 0.228046D-03 13(1) 3(1) 0.755015D-03 0.447082D-03 -0.514308D-04 13(1) 4(1) -0.122553D-02 0.256045D-07 0.220753D-04 13(1) 5(1) -0.130681D-02 0.247984D-03 -0.428991D-03 13(1) 6(1) -0.159847D-02 -0.729969D-03 -0.226377D-04 13(1) 7(1) -0.580892D-04 -0.665276D-03 -0.182221D-03 13(1) 8(1) -0.140545D-03 -0.394751D-03 0.429002D-03 13(1) 9(1) 0.881279D-03 -0.683630D-03 0.355702D-03 13(1) 10(1) -0.254786D-03 -0.184444D-02 0.679469D-03 13(1) 11(1) -0.108988D-02 0.241758D-05 0.149245D-04 13(1) 12(1) 0.613514D-03 0.810586D-03 0.190226D-04 14(1) 1(1) -0.342920D-03 0.410439D-03 -0.186809D-03 14(1) 2(1) 0.148420D-03 -0.114281D-02 -0.491901D-03 14(1) 3(1) -0.139580D-03 0.466921D-03 -0.667033D-03 14(1) 4(1) 0.724425D-03 -0.435564D-03 -0.301920D-03 14(1) 5(1) 0.833961D-03 -0.955648D-03 -0.105695D-02 14(1) 6(1) -0.277192D-03 0.402631D-03 -0.234671D-03 14(1) 7(1) 0.397876D-03 0.125991D-02 -0.712352D-05 14(1) 8(1) -0.144127D-03 -0.470955D-03 0.340425D-03 14(1) 9(1) 0.572866D-03 0.318870D-05 -0.202212D-02 14(1) 10(1) -0.115872D-02 -0.439613D-03 0.419788D-03 14(1) 11(1) 0.977981D-03 0.246836D-03 0.183293D-02 14(1) 12(1) -0.115048D-02 -0.437920D-04 0.181618D-02 14(1) 13(1) -0.170197D-02 0.183416D-02 0.265252D-03 15(1) 1(1) -0.347542D-03 -0.582482D-05 0.176274D-03 15(1) 2(1) -0.394385D-03 -0.230070D-03 -0.265196D-03 15(1) 3(1) -0.175060D-03 -0.126926D-03 0.818819D-03 15(1) 4(1) 0.386513D-03 -0.365543D-03 0.275833D-03 15(1) 5(1) 0.832112D-03 -0.323029D-04 0.664280D-03 15(1) 6(1) 0.511558D-03 -0.244072D-03 0.271214D-03 15(1) 7(1) 0.403082D-03 -0.438773D-03 0.395125D-03 15(1) 8(1) 0.865848D-03 0.440039D-03 -0.464255D-03 15(1) 9(1) 0.930739D-03 -0.123137D-02 0.133015D-02 15(1) 10(1) -0.113076D-02 -0.679158D-03 -0.215351D-03 15(1) 11(1) 0.936071D-03 -0.453906D-03 -0.502415D-03 15(1) 12(1) -0.123373D-02 0.829688D-04 -0.149857D-02 15(1) 13(1) 0.234479D-02 -0.255037D-02 -0.387005D-03 15(1) 14(1) -0.240424D-03 0.133110D-02 -0.899846D-03 16(1) 1(1) -0.380534D-04 -0.245077D-03 0.356993D-03 16(1) 2(1) -0.292265D-03 0.404020D-04 0.191440D-03 16(1) 3(1) 0.109149D-03 -0.168340D-04 -0.402582D-03 16(1) 4(1) -0.444491D-03 -0.633381D-03 -0.117514D-03 16(1) 5(1) 0.258134D-03 0.292317D-03 0.451698D-03 16(1) 6(1) -0.684641D-03 0.811192D-03 -0.553419D-03 16(1) 7(1) -0.302950D-03 -0.773047D-03 0.356729D-04 16(1) 8(1) -0.420405D-04 0.523238D-03 -0.610579D-03 16(1) 9(1) -0.101070D-02 0.193648D-02 0.822341D-03 16(1) 10(1) -0.967977D-03 -0.169279D-02 -0.867914D-03 16(1) 11(1) 0.470050D-03 -0.309262D-03 0.176886D-03 16(1) 12(1) -0.869957D-03 -0.558927D-03 -0.569402D-03 16(1) 13(1) -0.358652D-02 0.376083D-02 0.518836D-03 16(1) 14(1) 0.241688D-02 -0.245552D-03 0.301057D-03 16(1) 15(1) -0.238309D-02 0.449326D-02 0.121670D-03 17(1) 1(1) 0.337292D-05 -0.276160D-04 0.876935D-04 17(1) 2(1) -0.834256D-03 -0.340149D-03 0.187289D-03 17(1) 3(1) 0.321082D-04 -0.651370D-06 -0.361700D-03 17(1) 4(1) 0.458270D-03 0.312292D-03 -0.224443D-04 17(1) 5(1) 0.741307D-04 0.320173D-03 -0.929931D-04 17(1) 6(1) 0.766919D-03 -0.111922D-02 0.883233D-03 17(1) 7(1) -0.428435D-03 -0.313413D-03 -0.410484D-03 17(1) 8(1) -0.491914D-03 0.480611D-04 0.181031D-03 17(1) 9(1) 0.216092D-03 0.175292D-02 -0.311082D-04 17(1) 10(1) -0.297359D-03 -0.187136D-02 0.398090D-03 17(1) 11(1) -0.106713D-03 0.597954D-03 -0.313729D-03 17(1) 12(1) 0.286633D-03 -0.101432D-02 0.183971D-03 17(1) 13(1) -0.143026D-02 0.167971D-02 0.241696D-03 17(1) 14(1) 0.813092D-03 0.125411D-02 0.560459D-03 17(1) 15(1) -0.450060D-04 0.151938D-02 0.862632D-04 17(1) 16(1) 0.696639D-03 -0.875925D-03 -0.323122D-03 18(1) 1(1) 0.379614D-03 -0.108211D-03 -0.754706D-03 18(1) 2(1) 0.147555D-03 0.690083D-03 0.185446D-03 18(1) 3(1) -0.328625D-03 0.213043D-03 -0.780271D-03 18(1) 4(1) -0.872925D-03 -0.327720D-03 0.251705D-03 18(1) 5(1) 0.245186D-03 0.651267D-03 -0.199387D-03 18(1) 6(1) 0.673347D-03 0.584379D-04 0.981722D-04 18(1) 7(1) 0.395949D-03 -0.434607D-04 0.375724D-03 18(1) 8(1) 0.334151D-03 -0.259268D-03 -0.322965D-03 18(1) 9(1) -0.198144D-03 -0.912207D-03 -0.261624D-03 18(1) 10(1) -0.119190D-02 -0.102116D-03 -0.940122D-03 18(1) 11(1) -0.608229D-04 -0.368073D-03 0.401034D-03 18(1) 12(1) -0.377729D-03 0.102677D-02 0.790269D-03 18(1) 13(1) 0.248514D-02 -0.142299D-02 0.477452D-03 18(1) 14(1) -0.920377D-03 -0.256435D-03 0.773679D-03 18(1) 15(1) 0.173797D-03 -0.829768D-03 -0.158425D-02 18(1) 16(1) -0.114217D-02 0.260688D-02 0.338723D-02 18(1) 17(1) 0.563429D-03 -0.138071D-02 -0.217978D-02 19(1) 1(1) 0.245860D-03 -0.514870D-03 0.216801D-03 19(1) 2(1) 0.266834D-03 0.134349D-02 0.550847D-04 19(1) 3(1) -0.222585D-03 -0.660522D-03 0.319386D-03 19(1) 4(1) 0.498371D-03 0.124619D-02 -0.324359D-03 19(1) 5(1) -0.306490D-03 -0.200955D-03 0.109228D-03 19(1) 6(1) 0.342523D-03 0.197987D-03 -0.175248D-03 19(1) 7(1) -0.251049D-03 0.365814D-03 0.180377D-03 19(1) 8(1) 0.292161D-03 0.256388D-03 0.878510D-03 19(1) 9(1) 0.359725D-03 -0.653117D-03 0.498943D-03 19(1) 10(1) -0.790631D-03 0.181733D-03 0.170926D-02 19(1) 11(1) 0.238750D-03 -0.177102D-02 -0.145751D-02 19(1) 12(1) 0.964085D-03 -0.976441D-03 -0.176368D-02 19(1) 13(1) -0.103255D-03 0.514896D-03 0.169558D-02 19(1) 14(1) 0.146846D-02 -0.752042D-03 -0.149916D-02 19(1) 15(1) -0.357111D-02 0.838527D-03 -0.774658D-02 19(1) 16(1) 0.409288D-02 -0.294733D-02 0.622938D-03 19(1) 17(1) -0.263502D-02 0.426373D-03 -0.188431D-03 19(1) 18(1) -0.289256D-01 0.144317D-01 0.757783D-02 20(1) 1(1) 0.212081D-02 0.105510D-02 0.127601D-04 20(1) 2(1) 0.260184D-03 0.103266D-02 0.322242D-03 20(1) 3(1) 0.415038D-03 -0.118340D-03 -0.288192D-03 20(1) 4(1) -0.643907D-04 0.155107D-03 -0.464951D-04 20(1) 5(1) -0.246590D-03 0.486106D-03 0.211089D-03 20(1) 6(1) 0.333864D-03 0.104946D-02 0.349138D-03 20(1) 7(1) 0.365071D-03 0.331878D-03 -0.199751D-03 20(1) 8(1) -0.205976D-03 -0.258079D-03 -0.512031D-03 20(1) 9(1) -0.115343D-02 -0.497780D-03 -0.181121D-03 20(1) 10(1) -0.827978D-03 -0.192768D-03 -0.282935D-04 20(1) 11(1) 0.244710D-02 0.264155D-03 0.187501D-03 20(1) 12(1) 0.665285D-03 0.146239D-02 0.904726D-03 20(1) 13(1) 0.328922D-02 -0.668496D-03 -0.863392D-03 20(1) 14(1) 0.312762D-02 -0.353407D-02 -0.464625D-02 20(1) 15(1) 0.820494D-02 -0.975469D-02 -0.592489D-03 20(1) 16(1) -0.509701D-02 0.231427D-02 0.222170D-04 20(1) 17(1) 0.317880D-02 0.374729D-03 0.211656D-02 20(1) 18(1) -0.169999D-02 0.193876D-01 0.410900D-02 20(1) 19(1) -0.189981D-02 0.364244D-03 -0.144454D-02 21(1) 1(1) 0.254667D-02 0.824876D-03 -0.138654D-03 21(1) 2(1) -0.709272D-03 -0.887372D-03 -0.156852D-03 21(1) 3(1) -0.474991D-03 -0.383928D-03 -0.137444D-03 21(1) 4(1) 0.448112D-06 0.121428D-04 -0.349605D-03 21(1) 5(1) -0.371157D-03 -0.284202D-04 0.258408D-03 21(1) 6(1) 0.754343D-03 0.607738D-03 -0.779223D-04 21(1) 7(1) 0.632970D-03 0.158787D-03 -0.502754D-03 21(1) 8(1) -0.306968D-03 0.628034D-03 -0.178502D-03 21(1) 9(1) -0.153462D-02 0.120536D-03 0.255335D-03 21(1) 10(1) -0.417018D-03 -0.723709D-03 0.154758D-03 21(1) 11(1) 0.754165D-03 0.224029D-04 -0.369254D-03 21(1) 12(1) 0.226315D-02 0.166516D-02 -0.577470D-03 21(1) 13(1) 0.411751D-02 -0.206529D-02 0.204541D-03 21(1) 14(1) -0.128933D-01 0.657216D-02 0.384843D-02 21(1) 15(1) 0.339407D-02 0.119063D-02 -0.806720D-05 21(1) 16(1) -0.531234D-02 0.187666D-02 0.318319D-03 21(1) 17(1) 0.841772D-02 -0.101660D-01 -0.225645D-02 21(1) 18(1) 0.687368D-02 -0.607313D-02 -0.252947D-02 21(1) 19(1) 0.400265D-02 -0.912136D-03 -0.159634D-02 21(1) 20(1) 0.674256D-02 -0.135267D-02 0.694599D-02 22(1) 1(1) 0.237484D-02 0.637586D-03 -0.416980D-04 22(1) 2(1) 0.811296D-03 0.102159D-02 0.239379D-03 22(1) 3(1) 0.285419D-03 0.141082D-04 -0.481308D-03 22(1) 4(1) -0.486909D-03 -0.426207D-03 0.108841D-03 22(1) 5(1) -0.929330D-04 0.390704D-03 0.501034D-05 22(1) 6(1) -0.516205D-03 -0.700829D-03 0.335355D-03 22(1) 7(1) 0.396426D-03 -0.137226D-03 0.408748D-04 22(1) 8(1) 0.405747D-04 -0.652733D-03 -0.382705D-03 22(1) 9(1) -0.540382D-03 -0.453275D-03 0.623060D-03 22(1) 10(1) -0.569315D-03 0.501522D-03 0.250570D-04 22(1) 11(1) 0.255332D-02 0.121965D-02 -0.256465D-03 22(1) 12(1) 0.146327D-02 -0.852700D-03 0.593660D-03 22(1) 13(1) 0.114752D-01 -0.134514D-01 -0.197922D-02 22(1) 14(1) -0.300954D-02 0.515093D-02 0.173631D-02 22(1) 15(1) -0.186629D-01 0.751682D-02 -0.107311D-03 22(1) 16(1) -0.297964D-02 0.215495D-02 0.292043D-03 22(1) 17(1) 0.576851D-02 -0.633427D-02 -0.191491D-02 22(1) 18(1) -0.411509D-03 0.103257D-02 -0.382956D-03 22(1) 19(1) 0.233115D-02 -0.470884D-03 -0.900663D-03 22(1) 20(1) 0.146512D-02 -0.797747D-05 0.644344D-02 22(1) 21(1) 0.615395D-03 0.108881D-02 0.703594D-02 23(1) 1(1) -0.171155D-02 -0.103755D-02 -0.658246D-03 23(1) 2(1) 0.395322D-03 0.471474D-04 0.610402D-03 23(1) 3(1) -0.119590D-02 0.293363D-03 0.617208D-03 23(1) 4(1) -0.501933D-05 -0.260676D-03 -0.443047D-03 23(1) 5(1) -0.299727D-04 -0.828249D-04 0.286502D-03 23(1) 6(1) -0.161328D-03 -0.198809D-03 0.275860D-03 23(1) 7(1) -0.388025D-03 0.184048D-03 -0.862397D-03 23(1) 8(1) 0.669263D-03 -0.508856D-03 -0.209648D-03 23(1) 9(1) 0.635590D-03 0.953974D-03 -0.667320D-03 23(1) 10(1) -0.142614D-03 0.147232D-03 -0.336563D-04 23(1) 11(1) -0.119376D-02 -0.237778D-03 0.508500D-03 23(1) 12(1) -0.288100D-03 -0.588927D-03 -0.674319D-03 23(1) 13(1) 0.128675D-02 -0.696436D-02 -0.455826D-03 23(1) 14(1) -0.812623D-03 -0.263498D-02 -0.753403D-03 23(1) 15(1) 0.683619D-02 -0.524137D-03 0.155660D-02 23(1) 16(1) 0.293379D-02 -0.201707D-02 -0.152318D-02 23(1) 17(1) 0.605573D-03 -0.117685D-02 0.107363D-02 23(1) 18(1) -0.255921D-01 0.194116D-01 0.323383D-03 23(1) 19(1) 0.543484D-03 0.201084D-02 0.260883D-03 23(1) 20(1) -0.101101D-01 -0.568602D-03 -0.589808D-02 23(1) 21(1) -0.302005D-02 -0.246356D-02 -0.691272D-02 23(1) 22(1) -0.380566D-02 -0.118741D-02 -0.334730D-02 24(1) 1(1) 0.104756D-02 0.730624D-03 0.404571D-03 24(1) 2(1) 0.977472D-03 0.472915D-03 0.178965D-02 24(1) 3(1) -0.427477D-03 0.800971D-03 0.248630D-03 24(1) 4(1) 0.140088D-02 -0.112655D-02 -0.390861D-03 24(1) 5(1) -0.413273D-03 0.742533D-03 0.242961D-03 24(1) 6(1) 0.237183D-03 0.250869D-03 -0.164679D-03 24(1) 7(1) -0.823269D-04 0.960829D-03 -0.246746D-02 24(1) 8(1) 0.853876D-03 -0.211102D-02 -0.126504D-02 24(1) 9(1) -0.622868D-03 -0.466868D-04 0.378653D-03 24(1) 10(1) -0.229434D-03 0.170966D-04 -0.151414D-04 24(1) 11(1) 0.939899D-03 0.549122D-04 0.419205D-03 24(1) 12(1) 0.488181D-03 0.212441D-02 -0.762799D-03 24(1) 13(1) -0.220438D-02 0.323370D-02 0.398188D-03 24(1) 14(1) -0.260605D-01 0.715958D-02 0.179413D-03 24(1) 15(1) 0.285381D-02 0.236235D-02 0.166063D-02 24(1) 16(1) -0.746709D-02 0.562875D-02 0.135718D-02 24(1) 17(1) 0.302061D-02 0.278364D-02 -0.854751D-03 24(1) 18(1) -0.527296D-02 -0.227455D-02 0.275869D-02 24(1) 19(1) 0.439852D-03 -0.672923D-03 -0.848306D-03 24(1) 20(1) -0.148868D-01 -0.515677D-02 0.724775D-03 24(1) 21(1) 0.421373D-02 0.188242D-02 0.414584D-02 24(1) 22(1) 0.394841D-02 0.205987D-02 0.303739D-02 24(1) 23(1) -0.774165D-02 -0.465796D-02 -0.464624D-03 ================================================== 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) 3788.050 3605.647 29.21375423 21.84872716 2(1) 3109.453 2988.316 11.99110119 15.17130907 3(1) 3106.619 2971.030 22.05598821 19.13518448 4(1) 3085.495 2952.903 1.87564090 7.67515075 5(1) 3029.152 2849.554 11.23113226 4.88522234 6(1) 2670.734 2558.626 1.09637283 1.75723289 7(1) 1491.869 1452.028 3.93238213 3.75849307 8(1) 1490.694 1443.586 9.03005615 6.14389540 9(1) 1422.298 1384.114 46.17237795 27.48166371 10(1) 1408.829 1379.960 7.51825242 4.65462127 11(1) 1315.052 1287.251 25.11907558 6.90994735 12(1) 1234.663 1195.308 31.34413042 28.01497097 13(1) 1134.301 1100.486 62.75720066 52.15743847 14(1) 1091.346 1069.554 68.20086677 53.20170861 15(1) 1025.150 996.224 48.87867562 35.92778683 16(1) 901.980 883.239 44.96539770 34.06952225 17(1) 840.116 829.883 4.66510766 7.49777649 18(1) 630.710 618.915 23.44028810 16.96393645 19(1) 457.571 457.814 7.33341353 7.65373677 20(1) 414.042 388.627 69.92840507 42.96618767 21(1) 311.754 303.381 43.22406158 0.75694903 22(1) 294.443 266.184 11.01735563 9.34569421 23(1) 279.350 347.147 34.50548441 147.42574444 24(1) 221.685 187.414 11.56226804 0.03007800 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7576.101 7040.758 3.26660568 2(2) 6218.905 5894.057 0.17144789 3(2) 6213.238 5920.306 0.08233575 4(2) 6170.989 5825.495 0.66769175 5(2) 6058.304 5770.653 0.02021229 6(2) 5341.468 5011.099 0.34359969 7(2) 2983.738 2923.573 7.65865318 8(2) 2981.388 2910.493 0.96539501 9(2) 2844.597 2755.381 0.28177137 10(2) 2817.659 2743.160 0.04111696 11(2) 2630.104 2552.213 0.35218219 12(2) 2469.326 2396.076 0.23146624 13(2) 2268.602 2195.612 0.39535977 14(2) 2182.692 2131.789 0.12804277 15(2) 2050.300 1992.888 0.20535142 16(2) 1803.960 1763.997 0.45188841 17(2) 1680.233 1659.136 0.24864913 18(2) 1261.420 1230.049 1.06709855 19(2) 915.143 916.896 0.17659953 20(2) 828.083 764.891 0.43847236 21(2) 623.509 613.827 2.77096158 22(2) 588.886 586.826 0.20866481 23(2) 558.700 563.715 0.53276226 24(2) 443.369 446.537 0.43916439 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6897.503 6577.451 0.00118125 3(1) 1(1) 6894.670 6575.267 0.03334867 3(1) 2(1) 6216.072 5923.920 0.07081021 4(1) 1(1) 6873.545 6555.144 0.03658340 4(1) 2(1) 6194.947 5885.207 0.28012393 4(1) 3(1) 6192.114 5843.197 0.99624570 5(1) 1(1) 6817.202 6510.622 0.00040395 5(1) 2(1) 6138.605 5827.212 0.04822367 5(1) 3(1) 6135.771 5843.208 0.01536861 5(1) 4(1) 6114.647 5805.290 0.10917915 6(1) 1(1) 6458.784 6164.372 0.00015824 6(1) 2(1) 5780.187 5530.538 0.00159197 6(1) 3(1) 5777.353 5530.842 0.00784360 6(1) 4(1) 5756.229 5509.935 0.00416951 6(1) 5(1) 5699.886 5463.831 0.00019349 7(1) 1(1) 5279.919 5057.054 0.00528534 7(1) 2(1) 4601.322 4416.173 0.20906231 7(1) 3(1) 4598.488 4416.935 0.07087699 7(1) 4(1) 4577.364 4393.364 0.16461696 7(1) 5(1) 4521.021 4336.004 0.08940642 7(1) 6(1) 4162.603 4010.313 0.00097046 8(1) 1(1) 5278.744 5055.841 0.05033408 8(1) 2(1) 4600.146 4407.579 0.13895143 8(1) 3(1) 4597.313 4418.978 0.03064766 8(1) 4(1) 4576.188 4396.965 0.13739662 8(1) 5(1) 4519.846 4338.686 0.12965127 8(1) 6(1) 4161.428 4009.188 0.00056716 8(1) 7(1) 2982.563 2897.215 0.24717430 9(1) 1(1) 5210.349 4985.284 0.79786592 9(1) 2(1) 4531.751 4355.619 0.00353288 9(1) 3(1) 4528.918 4353.318 0.01045910 9(1) 4(1) 4507.793 4334.469 0.00375365 9(1) 5(1) 4451.450 4291.872 0.00559861 9(1) 6(1) 4093.032 3942.473 0.02545186 9(1) 7(1) 2914.167 2834.684 0.07542458 9(1) 8(1) 2912.992 2833.011 0.18099370 10(1) 1(1) 5196.880 4983.775 0.16301806 10(1) 2(1) 4518.282 4343.202 0.34343059 10(1) 3(1) 4515.448 4348.069 0.03742520 10(1) 4(1) 4494.324 4326.669 0.29028040 10(1) 5(1) 4437.981 4297.075 0.23693146 10(1) 6(1) 4079.563 3937.536 0.00461991 10(1) 7(1) 2900.698 2827.213 0.23126648 10(1) 8(1) 2899.523 2825.491 0.20278434 10(1) 9(1) 2831.128 2756.149 0.18166275 11(1) 1(1) 5103.102 4879.065 0.23750610 11(1) 2(1) 4424.505 4250.824 0.01345345 11(1) 3(1) 4421.671 4249.818 0.45926820 11(1) 4(1) 4400.547 4230.333 0.02067794 11(1) 5(1) 4344.204 4183.557 0.27965828 11(1) 6(1) 3985.786 3838.262 0.02010366 11(1) 7(1) 2806.921 2729.220 0.02371373 11(1) 8(1) 2805.746 2727.829 0.06774649 11(1) 9(1) 2737.350 2654.961 0.22639107 11(1) 10(1) 2723.881 2657.001 0.07494720 12(1) 1(1) 5022.713 4801.087 0.14693434 12(1) 2(1) 4344.115 4173.953 0.08172094 12(1) 3(1) 4341.282 4171.089 0.02483656 12(1) 4(1) 4320.157 4151.390 0.00417192 12(1) 5(1) 4263.815 4107.651 0.08379191 12(1) 6(1) 3905.397 3760.760 0.02071793 12(1) 7(1) 2726.532 2653.818 0.03357260 12(1) 8(1) 2725.357 2652.235 0.02435984 12(1) 9(1) 2656.961 2579.870 0.29350866 12(1) 10(1) 2643.492 2580.077 0.07669944 12(1) 11(1) 2549.715 2477.342 0.31152644 13(1) 1(1) 4922.351 4706.852 0.02147481 13(1) 2(1) 4243.753 4071.683 0.09512011 13(1) 3(1) 4240.920 4073.302 0.05096172 13(1) 4(1) 4219.795 4051.862 0.09858262 13(1) 5(1) 4163.453 4004.980 0.12668331 13(1) 6(1) 3805.035 3657.733 0.18294170 13(1) 7(1) 2626.170 2550.133 0.01978840 13(1) 8(1) 2624.995 2549.852 0.01484979 13(1) 9(1) 2556.599 2479.392 0.05502875 13(1) 10(1) 2543.130 2476.721 0.15756795 13(1) 11(1) 2449.353 2377.786 0.04574765 13(1) 12(1) 2368.964 2301.579 0.03853223 14(1) 1(1) 4879.396 4671.371 0.02427963 14(1) 2(1) 4200.798 4038.268 0.10267335 14(1) 3(1) 4197.965 4038.507 0.04463101 14(1) 4(1) 4176.841 4017.197 0.05241235 14(1) 5(1) 4120.498 3970.532 0.17527324 14(1) 6(1) 3762.080 3626.373 0.01726646 14(1) 7(1) 2583.215 2515.850 0.07112487 14(1) 8(1) 2582.040 2514.981 0.01459933 14(1) 9(1) 2513.644 2452.305 0.17541770 14(1) 10(1) 2500.175 2445.672 0.06780918 14(1) 11(1) 2406.398 2343.783 0.16613164 14(1) 12(1) 2326.009 2269.432 0.16994058 14(1) 13(1) 2225.647 2166.439 0.22212032 15(1) 1(1) 4813.200 4602.817 0.01132181 15(1) 2(1) 4134.603 3966.859 0.01791007 15(1) 3(1) 4131.769 3966.884 0.04607441 15(1) 4(1) 4110.645 3946.122 0.02294774 15(1) 5(1) 4054.302 3900.991 0.07168380 15(1) 6(1) 3695.884 3555.721 0.02273437 15(1) 7(1) 2517.019 2448.183 0.02026396 15(1) 8(1) 2515.844 2445.715 0.04589795 15(1) 9(1) 2447.448 2377.407 0.15984576 15(1) 10(1) 2433.979 2374.148 0.06867650 15(1) 11(1) 2340.202 2272.181 0.04911082 15(1) 12(1) 2259.813 2197.255 0.13431305 15(1) 13(1) 2159.451 2093.330 0.41195484 15(1) 14(1) 2116.496 2064.057 0.08822176 16(1) 1(1) 4690.031 4488.630 0.01373501 16(1) 2(1) 4011.433 3853.087 0.00771856 16(1) 3(1) 4008.599 3855.405 0.01088047 16(1) 4(1) 3987.475 3834.033 0.03803267 16(1) 5(1) 3931.132 3787.870 0.02184438 16(1) 6(1) 3572.714 3439.535 0.07982049 16(1) 7(1) 2393.849 2332.901 0.02609236 16(1) 8(1) 2392.674 2331.625 0.02448086 16(1) 9(1) 2324.279 2264.956 0.19981640 16(1) 10(1) 2310.810 2260.939 0.16680510 16(1) 11(1) 2217.032 2160.376 0.01217066 16(1) 12(1) 2136.643 2083.963 0.04702577 16(1) 13(1) 2036.281 1979.727 0.87447227 16(1) 14(1) 1993.326 1949.089 0.18913801 16(1) 15(1) 1927.130 1878.486 0.78738105 17(1) 1(1) 4628.167 4435.376 0.00060796 17(1) 2(1) 3949.569 3801.852 0.05213308 17(1) 3(1) 3946.736 3802.543 0.00811969 17(1) 4(1) 3925.611 3781.548 0.01886408 17(1) 5(1) 3869.268 3735.161 0.00705611 17(1) 6(1) 3510.850 3381.375 0.14351733 17(1) 7(1) 2331.985 2280.642 0.01663024 17(1) 8(1) 2330.810 2280.159 0.01023053 17(1) 9(1) 2262.415 2212.902 0.11182216 17(1) 10(1) 2248.946 2206.984 0.13398604 17(1) 11(1) 2155.168 2108.756 0.01596014 17(1) 12(1) 2074.779 2031.112 0.03765625 17(1) 13(1) 1974.417 1926.466 0.15366233 17(1) 14(1) 1931.462 1895.899 0.07823020 17(1) 15(1) 1865.266 1825.695 0.06853196 17(1) 16(1) 1742.097 1711.730 0.03761477 18(1) 1(1) 4418.760 4222.039 0.04959696 18(1) 2(1) 3740.163 3588.408 0.03093700 18(1) 3(1) 3737.329 3588.799 0.04429732 18(1) 4(1) 3716.205 3567.902 0.05389353 18(1) 5(1) 3659.862 3522.040 0.02988815 18(1) 6(1) 3301.444 3175.353 0.02398574 18(1) 7(1) 2122.579 2067.327 0.01003796 18(1) 8(1) 2121.404 2066.402 0.00947632 18(1) 9(1) 2053.008 2001.029 0.03045506 18(1) 10(1) 2039.539 1995.903 0.07482095 18(1) 11(1) 1945.762 1896.337 0.00921301 18(1) 12(1) 1865.373 1817.395 0.05360739 18(1) 13(1) 1765.011 1716.985 0.23436274 18(1) 14(1) 1722.056 1684.431 0.04122863 18(1) 15(1) 1655.860 1611.049 0.08423166 18(1) 16(1) 1532.690 1497.023 0.47452393 18(1) 17(1) 1470.826 1440.638 0.16273095 19(1) 1(1) 4245.622 4063.101 0.02451255 19(1) 2(1) 3567.024 3429.477 0.10436586 19(1) 3(1) 3564.191 3430.177 0.03265376 19(1) 4(1) 3543.066 3409.069 0.10525624 19(1) 5(1) 3486.723 3362.979 0.00796481 19(1) 6(1) 3128.305 3016.418 0.00914598 19(1) 7(1) 1949.440 1910.346 0.00709622 19(1) 8(1) 1948.265 1908.282 0.02851948 19(1) 9(1) 1879.870 1840.556 0.02399122 19(1) 10(1) 1866.401 1836.992 0.10649079 19(1) 11(1) 1772.623 1737.189 0.14960310 19(1) 12(1) 1692.234 1660.012 0.13423648 19(1) 13(1) 1591.872 1557.939 0.07949225 19(1) 14(1) 1548.917 1527.915 0.12295958 19(1) 15(1) 1482.721 1461.061 1.73823646 19(1) 16(1) 1359.552 1339.862 0.56037936 19(1) 17(1) 1297.688 1287.343 0.14928028 19(1) 18(1) 1088.281 1073.291 19.16056935 20(1) 1(1) 4202.092 3996.325 0.36314119 20(1) 2(1) 3523.494 3360.491 0.06736816 20(1) 3(1) 3520.661 3359.704 0.01465277 20(1) 4(1) 3499.536 3339.255 0.00164208 20(1) 5(1) 3443.194 3294.098 0.01822608 20(1) 6(1) 3084.775 2946.808 0.06369422 20(1) 7(1) 1905.911 1839.978 0.00844203 20(1) 8(1) 1904.735 1838.812 0.01105378 20(1) 9(1) 1836.340 1768.792 0.04614493 20(1) 10(1) 1822.871 1767.457 0.02070852 20(1) 11(1) 1729.094 1668.750 0.16466318 20(1) 12(1) 1648.704 1591.849 0.08763978 20(1) 13(1) 1548.342 1488.815 0.28959315 20(1) 14(1) 1505.387 1459.182 1.03640341 20(1) 15(1) 1439.192 1381.556 3.64291716 20(1) 16(1) 1316.022 1271.430 0.64519501 20(1) 17(1) 1254.158 1220.171 0.29096025 20(1) 18(1) 1044.752 1006.713 6.45028268 20(1) 19(1) 871.613 845.694 0.07982505 21(1) 1(1) 4099.805 3913.053 0.45531295 21(1) 2(1) 3421.207 3278.966 0.06983164 21(1) 3(1) 3418.373 3278.705 0.02080861 21(1) 4(1) 3397.249 3258.116 0.00645657 21(1) 5(1) 3340.906 3212.533 0.01068263 21(1) 6(1) 2982.488 2865.442 0.04382563 21(1) 7(1) 1803.623 1759.185 0.01933298 21(1) 8(1) 1802.448 1758.115 0.01481974 21(1) 9(1) 1734.053 1692.091 0.06671746 21(1) 10(1) 1720.584 1688.200 0.01972799 21(1) 11(1) 1626.806 1585.498 0.01811719 21(1) 12(1) 1546.417 1510.829 0.20131289 21(1) 13(1) 1446.055 1406.314 0.48420051 21(1) 14(1) 1403.100 1372.720 4.98484507 21(1) 15(1) 1336.904 1304.589 0.27332349 21(1) 16(1) 1213.734 1190.342 0.61384451 21(1) 17(1) 1151.871 1138.940 3.30698812 21(1) 18(1) 942.464 923.521 1.35390925 21(1) 19(1) 769.326 764.875 0.24031559 21(1) 20(1) 725.796 689.891 1.06737297 22(1) 1(1) 4082.493 3898.327 0.38181713 22(1) 2(1) 3403.896 3264.739 0.09300575 22(1) 3(1) 3401.062 3264.063 0.01656167 22(1) 4(1) 3379.938 3243.436 0.02261594 22(1) 5(1) 3323.595 3197.839 0.00835369 22(1) 6(1) 2965.177 2851.023 0.04017197 22(1) 7(1) 1786.312 1744.462 0.00501876 22(1) 8(1) 1785.137 1743.284 0.01620935 22(1) 9(1) 1716.741 1676.412 0.02404429 22(1) 10(1) 1703.272 1671.830 0.01560187 22(1) 11(1) 1609.495 1570.601 0.20532650 22(1) 12(1) 1529.106 1495.655 0.07800772 22(1) 13(1) 1428.744 1393.648 7.14390441 22(1) 14(1) 1385.789 1360.118 0.85029275 22(1) 15(1) 1319.593 1290.209 8.45816875 22(1) 16(1) 1196.423 1175.469 0.25902490 22(1) 17(1) 1134.559 1123.668 1.40234600 22(1) 18(1) 925.153 907.923 0.02032239 22(1) 19(1) 752.014 750.033 0.07855138 22(1) 20(1) 708.484 676.701 0.47850122 22(1) 21(1) 606.197 601.551 0.49749006 23(1) 1(1) 4067.400 3888.274 0.27952425 23(1) 2(1) 3388.803 3251.998 0.02796905 23(1) 3(1) 3385.969 3252.435 0.09992516 23(1) 4(1) 3364.845 3231.801 0.01383073 23(1) 5(1) 3308.502 3186.118 0.00463551 23(1) 6(1) 2950.084 2841.882 0.00651899 23(1) 7(1) 1771.219 1731.758 0.02602975 23(1) 8(1) 1770.044 1730.953 0.02104586 23(1) 9(1) 1701.648 1664.326 0.04741866 23(1) 10(1) 1688.179 1659.571 0.00115963 23(1) 11(1) 1594.402 1560.757 0.04398313 23(1) 12(1) 1514.013 1483.105 0.02124454 23(1) 13(1) 1413.651 1379.831 1.12543159 23(1) 14(1) 1370.696 1348.894 0.17849090 23(1) 15(1) 1304.500 1278.007 1.02303670 23(1) 16(1) 1181.330 1164.059 0.28268386 23(1) 17(1) 1119.466 1115.313 0.05245748 23(1) 18(1) 910.060 898.810 15.01934487 23(1) 19(1) 736.921 737.987 0.05266696 23(1) 20(1) 693.392 661.291 1.47062260 23(1) 21(1) 591.104 586.420 0.59805129 23(1) 22(1) 573.793 573.476 0.25165216 24(1) 1(1) 4009.735 3829.957 0.11132268 24(1) 2(1) 3331.137 3194.716 0.22670300 24(1) 3(1) 3328.304 3195.738 0.04585795 24(1) 4(1) 3307.179 3174.863 0.17400382 24(1) 5(1) 3250.837 3128.523 0.03957742 24(1) 6(1) 2892.418 2782.739 0.00659331 24(1) 7(1) 1713.554 1674.269 0.19029061 24(1) 8(1) 1712.378 1674.094 0.18396788 24(1) 9(1) 1643.983 1608.554 0.01389779 24(1) 10(1) 1630.514 1604.616 0.00138142 24(1) 11(1) 1536.737 1504.069 0.02587101 24(1) 12(1) 1456.347 1426.296 0.12318633 24(1) 13(1) 1355.985 1323.745 0.33172849 24(1) 14(1) 1313.030 1290.157 15.26108156 24(1) 15(1) 1246.835 1221.916 0.32615587 24(1) 16(1) 1123.665 1108.108 1.60215241 24(1) 17(1) 1061.801 1055.274 0.30082761 24(1) 18(1) 852.395 844.333 0.55497059 24(1) 19(1) 679.256 686.660 0.01518881 24(1) 20(1) 635.726 607.869 2.44852943 24(1) 21(1) 533.439 530.393 0.33057410 24(1) 22(1) 516.127 517.223 0.24339487 24(1) 23(1) 501.035 503.637 0.66752933 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) 3788.050 3605.647 30.76656652 24.17410412 2(1) 3109.453 2988.316 15.38446932 20.25367851 3(1) 3106.619 2971.030 28.32343359 25.69407553 4(1) 3085.495 2952.903 2.42511475 10.36919731 5(1) 3029.152 2849.554 14.79142026 6.83935045 6(1) 2670.734 2558.626 1.63770267 2.73987003 7(1) 1491.869 1452.028 10.51556072 10.32633709 8(1) 1490.694 1443.586 24.16625841 16.97886326 9(1) 1422.298 1384.114 129.50869819 79.20973187 10(1) 1408.829 1379.960 21.28952324 13.45628495 11(1) 1315.052 1287.251 76.20230717 21.41503541 12(1) 1234.663 1195.308 101.27803429 93.50133577 13(1) 1134.301 1100.486 220.72053236 189.07726228 14(1) 1091.346 1069.554 249.30725024 198.44053444 15(1) 1025.150 996.224 190.21264592 143.87356057 16(1) 901.980 883.239 198.87895450 153.88467469 17(1) 840.116 829.883 22.15285146 36.04319020 18(1) 630.710 618.915 148.26565241 109.34596805 19(1) 457.571 457.814 63.93737176 66.69471085 20(1) 414.042 388.627 673.77831421 441.06406386 21(1) 311.754 303.381 553.12156154 9.95371766 22(1) 294.443 266.184 149.27385768 140.06718065 23(1) 279.350 347.147 492.77282666 1694.20835100 24(1) 221.685 187.414 208.07263155 0.64025805 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7576.101 7040.758 1.85090738 2(2) 6218.905 5894.057 0.11604466 3(2) 6213.238 5920.306 0.05548195 4(2) 6170.989 5825.495 0.45724673 5(2) 6058.304 5770.653 0.01397326 6(2) 5341.468 5011.099 0.27354401 7(2) 2983.738 2923.573 10.45071134 8(2) 2981.388 2910.493 1.32326197 9(2) 2844.597 2755.381 0.40796471 10(2) 2817.659 2743.160 0.05979671 11(2) 2630.104 2552.213 0.55050069 12(2) 2469.326 2396.076 0.38538466 13(2) 2268.602 2195.612 0.71836366 14(2) 2182.692 2131.789 0.23961738 15(2) 2050.300 1992.888 0.41107612 16(2) 1803.960 1763.997 1.02197637 17(2) 1680.233 1659.136 0.59787781 18(2) 1261.420 1230.049 3.46090315 19(2) 915.143 916.896 0.76838105 20(2) 828.083 764.891 2.28691441 21(2) 623.509 613.827 18.00909086 22(2) 588.886 586.826 1.41855880 23(2) 558.700 563.715 3.77034656 24(2) 443.369 446.537 3.92353413 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6897.503 6577.451 0.00071646 3(1) 1(1) 6894.670 6575.267 0.02023357 3(1) 2(1) 6216.072 5923.920 0.04768636 4(1) 1(1) 6873.545 6555.144 0.02226431 4(1) 2(1) 6194.947 5885.207 0.18988727 4(1) 3(1) 6192.114 5843.197 0.68017923 5(1) 1(1) 6817.202 6510.622 0.00024752 5(1) 2(1) 6138.605 5827.212 0.03301466 5(1) 3(1) 6135.771 5843.208 0.01049278 5(1) 4(1) 6114.647 5805.290 0.07502797 6(1) 1(1) 6458.784 6164.372 0.00010241 6(1) 2(1) 5780.187 5530.538 0.00114835 6(1) 3(1) 5777.353 5530.842 0.00565759 6(1) 4(1) 5756.229 5509.935 0.00301888 6(1) 5(1) 5699.886 5463.831 0.00014127 7(1) 1(1) 5279.919 5057.054 0.00416949 7(1) 2(1) 4601.322 4416.173 0.18885874 7(1) 3(1) 4598.488 4416.935 0.06401645 7(1) 4(1) 4577.364 4393.364 0.14948060 7(1) 5(1) 4521.021 4336.004 0.08225957 7(1) 6(1) 4162.603 4010.313 0.00096540 8(1) 1(1) 5278.744 5055.841 0.03971697 8(1) 2(1) 4600.146 4407.579 0.12576804 8(1) 3(1) 4597.313 4418.978 0.02766832 8(1) 4(1) 4576.188 4396.965 0.12466097 8(1) 5(1) 4519.846 4338.686 0.11921363 8(1) 6(1) 4161.428 4009.188 0.00056436 8(1) 7(1) 2982.563 2897.215 0.34035326 9(1) 1(1) 5210.349 4985.284 0.63848022 9(1) 2(1) 4531.751 4355.619 0.00323584 9(1) 3(1) 4528.918 4353.318 0.00958476 9(1) 4(1) 4507.793 4334.469 0.00345482 9(1) 5(1) 4451.450 4291.872 0.00520404 9(1) 6(1) 4093.032 3942.473 0.02575480 9(1) 7(1) 2914.167 2834.684 0.10614895 9(1) 8(1) 2912.992 2833.011 0.25487229 10(1) 1(1) 5196.880 4983.775 0.13049224 10(1) 2(1) 4518.282 4343.202 0.31545424 10(1) 3(1) 4515.448 4348.069 0.03433801 10(1) 4(1) 4494.324 4326.669 0.26765259 10(1) 5(1) 4437.981 4297.075 0.21996683 10(1) 6(1) 4079.563 3937.536 0.00468076 10(1) 7(1) 2900.698 2827.213 0.32633338 10(1) 8(1) 2899.523 2825.491 0.28631747 10(1) 9(1) 2831.128 2756.149 0.26294849 11(1) 1(1) 5103.102 4879.065 0.19419838 11(1) 2(1) 4424.505 4250.824 0.01262606 11(1) 3(1) 4421.671 4249.818 0.43112519 11(1) 4(1) 4400.547 4230.333 0.01950024 11(1) 5(1) 4344.204 4183.557 0.26667937 11(1) 6(1) 3985.786 3838.262 0.02089527 11(1) 7(1) 2806.921 2729.220 0.03466320 11(1) 8(1) 2805.746 2727.829 0.09907796 11(1) 9(1) 2737.350 2654.961 0.34017983 11(1) 10(1) 2723.881 2657.001 0.11253071 12(1) 1(1) 5022.713 4801.087 0.12209311 12(1) 2(1) 4344.115 4173.953 0.07810759 12(1) 3(1) 4341.282 4171.089 0.02375469 12(1) 4(1) 4320.157 4151.390 0.00400912 12(1) 5(1) 4263.815 4107.651 0.08137968 12(1) 6(1) 3905.397 3760.760 0.02197749 12(1) 7(1) 2726.532 2653.818 0.05046859 12(1) 8(1) 2725.357 2652.235 0.03664122 12(1) 9(1) 2656.961 2579.870 0.45386902 12(1) 10(1) 2643.492 2580.077 0.11859517 12(1) 11(1) 2549.715 2477.342 0.50166798 13(1) 1(1) 4922.351 4706.852 0.01820145 13(1) 2(1) 4243.753 4071.683 0.09319784 13(1) 3(1) 4240.920 4073.302 0.04991199 13(1) 4(1) 4219.795 4051.862 0.09706286 13(1) 5(1) 4163.453 4004.980 0.12619044 13(1) 6(1) 3805.035 3657.733 0.19952994 13(1) 7(1) 2626.170 2550.133 0.03095673 13(1) 8(1) 2624.995 2549.852 0.02323341 13(1) 9(1) 2556.599 2479.392 0.08854250 13(1) 10(1) 2543.130 2476.721 0.25380388 13(1) 11(1) 2449.353 2377.786 0.07675443 13(1) 12(1) 2368.964 2301.579 0.06678910 14(1) 1(1) 4879.396 4671.371 0.02073505 14(1) 2(1) 4200.798 4038.268 0.10143082 14(1) 3(1) 4197.965 4038.507 0.04408829 14(1) 4(1) 4176.841 4017.197 0.05204966 14(1) 5(1) 4120.498 3970.532 0.17610606 14(1) 6(1) 3762.080 3626.373 0.01899495 14(1) 7(1) 2583.215 2515.850 0.11278313 14(1) 8(1) 2582.040 2514.981 0.02315825 14(1) 9(1) 2513.644 2452.305 0.28536874 14(1) 10(1) 2500.175 2445.672 0.11061082 14(1) 11(1) 2406.398 2343.783 0.28277590 14(1) 12(1) 2326.009 2269.432 0.29873585 14(1) 13(1) 2225.647 2166.439 0.40902440 15(1) 1(1) 4813.200 4602.817 0.00981295 15(1) 2(1) 4134.603 3966.859 0.01801183 15(1) 3(1) 4131.769 3966.884 0.04633591 15(1) 4(1) 4110.645 3946.122 0.02319940 15(1) 5(1) 4054.302 3900.991 0.07330834 15(1) 6(1) 3695.884 3555.721 0.02550719 15(1) 7(1) 2517.019 2448.183 0.03302081 15(1) 8(1) 2515.844 2445.715 0.07486777 15(1) 9(1) 2447.448 2377.407 0.26822853 15(1) 10(1) 2433.979 2374.148 0.11540054 15(1) 11(1) 2340.202 2272.181 0.08622668 15(1) 12(1) 2259.813 2197.255 0.24386253 15(1) 13(1) 2159.451 2093.330 0.78508980 15(1) 14(1) 2116.496 2064.057 0.17051456 16(1) 1(1) 4690.031 4488.630 0.01220739 16(1) 2(1) 4011.433 3853.087 0.00799162 16(1) 3(1) 4008.599 3855.405 0.01125862 16(1) 4(1) 3987.475 3834.033 0.03957386 16(1) 5(1) 3931.132 3787.870 0.02300658 16(1) 6(1) 3572.714 3439.535 0.09258104 16(1) 7(1) 2393.849 2332.901 0.04461947 16(1) 8(1) 2392.674 2331.625 0.04188662 16(1) 9(1) 2324.279 2264.956 0.35194816 16(1) 10(1) 2310.810 2260.939 0.29432548 16(1) 11(1) 2217.032 2160.376 0.02247461 16(1) 12(1) 2136.643 2083.963 0.09002295 16(1) 13(1) 2036.281 1979.727 1.76217100 16(1) 14(1) 1993.326 1949.089 0.38712800 16(1) 15(1) 1927.130 1878.486 1.67218540 17(1) 1(1) 4628.167 4435.376 0.00054683 17(1) 2(1) 3949.569 3801.852 0.05470481 17(1) 3(1) 3946.736 3802.543 0.00851868 17(1) 4(1) 3925.611 3781.548 0.01990093 17(1) 5(1) 3869.268 3735.161 0.00753639 17(1) 6(1) 3510.850 3381.375 0.16932394 17(1) 7(1) 2331.985 2280.642 0.02909034 17(1) 8(1) 2330.810 2280.159 0.01789949 17(1) 9(1) 2262.415 2212.902 0.20159192 17(1) 10(1) 2248.946 2206.984 0.24219644 17(1) 11(1) 2155.168 2108.756 0.03019380 17(1) 12(1) 2074.779 2031.112 0.07396234 17(1) 13(1) 1974.417 1926.466 0.31820974 17(1) 14(1) 1931.462 1895.899 0.16461396 17(1) 15(1) 1865.266 1825.695 0.14975189 17(1) 16(1) 1742.097 1711.730 0.08766588 18(1) 1(1) 4418.760 4222.039 0.04686410 18(1) 2(1) 3740.163 3588.408 0.03439409 18(1) 3(1) 3737.329 3588.799 0.04924201 18(1) 4(1) 3716.205 3567.902 0.06026028 18(1) 5(1) 3659.862 3522.040 0.03385416 18(1) 6(1) 3301.444 3175.353 0.03013481 18(1) 7(1) 2122.579 2067.327 0.01937064 18(1) 8(1) 2121.404 2066.402 0.01829498 18(1) 9(1) 2053.008 2001.029 0.06071744 18(1) 10(1) 2039.539 1995.903 0.14955163 18(1) 11(1) 1945.762 1896.337 0.01938178 18(1) 12(1) 1865.373 1817.395 0.11767460 18(1) 13(1) 1765.011 1716.985 0.54453949 18(1) 14(1) 1722.056 1684.431 0.09764569 18(1) 15(1) 1655.860 1611.049 0.20858060 18(1) 16(1) 1532.690 1497.023 1.26455278 18(1) 17(1) 1470.826 1440.638 0.45063274 19(1) 1(1) 4245.622 4063.101 0.02406791 19(1) 2(1) 3567.024 3429.477 0.12140538 19(1) 3(1) 3564.191 3430.177 0.03797730 19(1) 4(1) 3543.066 3409.069 0.12317412 19(1) 5(1) 3486.723 3362.979 0.00944841 19(1) 6(1) 3128.305 3016.418 0.01209613 19(1) 7(1) 1949.440 1910.346 0.01481911 19(1) 8(1) 1948.265 1908.282 0.05962198 19(1) 9(1) 1879.870 1840.556 0.05200087 19(1) 10(1) 1866.401 1836.992 0.23126619 19(1) 11(1) 1772.623 1737.189 0.34355875 19(1) 12(1) 1692.234 1660.012 0.32260171 19(1) 13(1) 1591.872 1557.939 0.20355497 19(1) 14(1) 1548.917 1527.915 0.32104842 19(1) 15(1) 1482.721 1461.061 4.74622067 19(1) 16(1) 1359.552 1339.862 1.66851190 19(1) 17(1) 1297.688 1287.343 0.46261070 19(1) 18(1) 1088.281 1073.291 71.21940054 20(1) 1(1) 4202.092 3996.325 0.36251176 20(1) 2(1) 3523.494 3360.491 0.07997594 20(1) 3(1) 3520.661 3359.704 0.01739908 20(1) 4(1) 3499.536 3339.255 0.00196179 20(1) 5(1) 3443.194 3294.098 0.02207314 20(1) 6(1) 3084.775 2946.808 0.08622944 20(1) 7(1) 1905.911 1839.978 0.01830381 20(1) 8(1) 1904.735 1838.812 0.02398175 20(1) 9(1) 1836.340 1768.792 0.10407696 20(1) 10(1) 1822.871 1767.457 0.04674203 20(1) 11(1) 1729.094 1668.750 0.39365204 20(1) 12(1) 1648.704 1591.849 0.21963770 20(1) 13(1) 1548.342 1488.815 0.77598817 20(1) 14(1) 1505.387 1459.182 2.83352346 20(1) 15(1) 1439.192 1381.556 10.51933558 20(1) 16(1) 1316.022 1271.430 2.02444415 20(1) 17(1) 1254.158 1220.171 0.95130595 20(1) 18(1) 1044.752 1006.713 25.56114731 20(1) 19(1) 871.613 845.694 0.37655923 21(1) 1(1) 4099.805 3913.053 0.46419626 21(1) 2(1) 3421.207 3278.966 0.08496161 21(1) 3(1) 3418.373 3278.705 0.02531910 21(1) 4(1) 3397.249 3258.116 0.00790575 21(1) 5(1) 3340.906 3212.533 0.01326594 21(1) 6(1) 2982.488 2865.442 0.06101604 21(1) 7(1) 1803.623 1759.185 0.04384243 21(1) 8(1) 1802.448 1758.115 0.03362797 21(1) 9(1) 1734.053 1692.091 0.15729803 21(1) 10(1) 1720.584 1688.200 0.04661936 21(1) 11(1) 1626.806 1585.498 0.04558611 21(1) 12(1) 1546.417 1510.829 0.53157395 21(1) 13(1) 1446.055 1406.314 1.37356843 21(1) 14(1) 1403.100 1372.720 14.48695893 21(1) 15(1) 1336.904 1304.589 0.83581582 21(1) 16(1) 1213.734 1190.342 2.05728227 21(1) 17(1) 1151.871 1138.940 11.58348028 21(1) 18(1) 942.464 923.521 5.84857893 21(1) 19(1) 769.326 764.875 1.25342677 21(1) 20(1) 725.796 689.891 6.17224046 22(1) 1(1) 4082.493 3898.327 0.39073700 22(1) 2(1) 3403.896 3264.739 0.11364981 22(1) 3(1) 3401.062 3264.063 0.02024198 22(1) 4(1) 3379.938 3243.436 0.02781741 22(1) 5(1) 3323.595 3197.839 0.01042148 22(1) 6(1) 2965.177 2851.023 0.05621209 22(1) 7(1) 1786.312 1744.462 0.01147737 22(1) 8(1) 1785.137 1743.284 0.03709410 22(1) 9(1) 1716.741 1676.412 0.05721880 22(1) 10(1) 1703.272 1671.830 0.03722990 22(1) 11(1) 1609.495 1570.601 0.52153861 22(1) 12(1) 1529.106 1495.655 0.20807191 22(1) 13(1) 1428.744 1393.648 20.44983715 22(1) 14(1) 1385.789 1360.118 2.49401681 22(1) 15(1) 1319.593 1290.209 26.15313331 22(1) 16(1) 1196.423 1175.469 0.87909918 22(1) 17(1) 1134.559 1123.668 4.97879953 22(1) 18(1) 925.153 907.923 0.08929617 22(1) 19(1) 752.014 750.033 0.41781205 22(1) 20(1) 708.484 676.701 2.82093954 22(1) 21(1) 606.197 601.551 3.29928159 23(1) 1(1) 4067.400 3888.274 0.28679396 23(1) 2(1) 3388.803 3251.998 0.03431111 23(1) 3(1) 3385.969 3252.435 0.12256703 23(1) 4(1) 3364.845 3231.801 0.01707293 23(1) 5(1) 3308.502 3186.118 0.00580421 23(1) 6(1) 2950.084 2841.882 0.00915128 23(1) 7(1) 1771.219 1731.758 0.05996395 23(1) 8(1) 1770.044 1730.953 0.04850524 23(1) 9(1) 1701.648 1664.326 0.11366277 23(1) 10(1) 1688.179 1659.571 0.00278760 23(1) 11(1) 1594.402 1560.757 0.11242382 23(1) 12(1) 1514.013 1483.105 0.05714561 23(1) 13(1) 1413.651 1379.831 3.25387288 23(1) 14(1) 1370.696 1348.894 0.52789262 23(1) 15(1) 1304.500 1278.007 3.19348909 23(1) 16(1) 1181.330 1164.059 0.96879864 23(1) 17(1) 1119.466 1115.313 0.18763684 23(1) 18(1) 910.060 898.810 66.66384607 23(1) 19(1) 736.921 737.987 0.28470615 23(1) 20(1) 693.392 661.291 8.87189235 23(1) 21(1) 591.104 586.420 4.06852254 23(1) 22(1) 573.793 573.476 1.75062368 24(1) 1(1) 4009.735 3829.957 0.11595704 24(1) 2(1) 3331.137 3194.716 0.28309510 24(1) 3(1) 3328.304 3195.738 0.05724676 24(1) 4(1) 3307.179 3174.863 0.21864584 24(1) 5(1) 3250.837 3128.523 0.05046794 24(1) 6(1) 2892.418 2782.739 0.00945232 24(1) 7(1) 1713.554 1674.269 0.45341882 24(1) 8(1) 1712.378 1674.094 0.43839901 24(1) 9(1) 1643.983 1608.554 0.03446811 24(1) 10(1) 1630.514 1604.616 0.00343448 24(1) 11(1) 1536.737 1504.069 0.06862039 24(1) 12(1) 1456.347 1426.296 0.34455641 24(1) 13(1) 1355.985 1323.745 0.99973686 24(1) 14(1) 1313.030 1290.157 47.19001241 24(1) 15(1) 1246.835 1221.916 1.06485650 24(1) 16(1) 1123.665 1108.108 5.76804979 24(1) 17(1) 1061.801 1055.274 1.13726033 24(1) 18(1) 852.395 844.333 2.62218595 24(1) 19(1) 679.256 686.660 0.08824489 24(1) 20(1) 635.726 607.869 16.06951720 24(1) 21(1) 533.439 530.393 2.48644289 24(1) 22(1) 516.127 517.223 1.87732992 24(1) 23(1) 501.035 503.637 5.28761749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000106 RMS 0.000000033 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 --- 0.00236 0.00374 0.00666 0.04424 0.04471 Eigenvalues --- 0.04600 0.06006 0.08252 0.12314 0.12534 Eigenvalues --- 0.12981 0.14712 0.15221 0.18054 0.19807 Eigenvalues --- 0.23093 0.26415 0.28828 0.33036 0.33370 Eigenvalues --- 0.33703 0.34301 0.36862 0.51736 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87555 -0.00000 0.00000 -0.00000 -0.00000 2.87555 R2 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R3 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R4 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.66297 -0.00000 0.00000 -0.00000 -0.00000 2.66297 R6 3.51313 0.00000 0.00000 0.00000 0.00000 3.51313 R7 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R8 1.82573 0.00000 0.00000 0.00000 0.00000 1.82573 R9 2.53947 -0.00000 0.00000 -0.00000 -0.00000 2.53947 A1 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 A2 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A3 1.93979 -0.00000 0.00000 -0.00000 -0.00000 1.93979 A4 1.89221 -0.00000 0.00000 -0.00000 -0.00000 1.89221 A5 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A6 1.89098 -0.00000 0.00000 -0.00000 -0.00000 1.89098 A7 1.97245 0.00000 0.00000 0.00000 0.00000 1.97245 A8 1.88662 -0.00000 0.00000 -0.00000 -0.00000 1.88662 A9 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A10 1.95953 -0.00000 0.00000 -0.00000 -0.00000 1.95953 A11 1.83537 -0.00000 0.00000 0.00000 0.00000 1.83537 A12 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87671 A13 1.89460 0.00000 0.00000 0.00000 0.00000 1.89460 A14 1.67059 -0.00000 0.00000 -0.00000 -0.00000 1.67059 D1 -0.95209 -0.00000 0.00000 -0.00000 -0.00000 -0.95209 D2 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D3 1.10072 -0.00000 0.00000 -0.00000 -0.00000 1.10072 D4 1.13124 -0.00000 0.00000 -0.00000 -0.00000 1.13124 D5 -1.04851 0.00000 0.00000 -0.00000 -0.00000 -1.04851 D6 -3.09914 0.00000 0.00000 -0.00000 -0.00000 -3.09914 D7 -3.04624 -0.00000 0.00000 -0.00000 -0.00000 -3.04624 D8 1.05721 0.00000 0.00000 -0.00000 -0.00000 1.05721 D9 -0.99343 0.00000 0.00000 0.00000 0.00000 -0.99343 D10 -1.14477 0.00000 0.00000 -0.00000 -0.00000 -1.14477 D11 0.99483 0.00000 0.00000 -0.00000 -0.00000 0.99483 D12 3.03032 -0.00000 0.00000 -0.00000 -0.00000 3.03032 D13 -3.08122 0.00000 0.00000 -0.00000 -0.00000 -3.08122 D14 1.01456 -0.00000 0.00000 -0.00000 -0.00000 1.01456 D15 -0.99597 0.00000 0.00000 -0.00000 -0.00000 -0.99597 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.992443D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R6 R(2,5) 1.8591 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9661 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3438 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.0472 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9865 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1418 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.4155 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.8394 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0131 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.0952 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.6379 -DE/DX = 0.0 ! ! A10 A(3,2,5) 112.2729 -DE/DX = 0.0 ! ! A11 A(3,2,7) 105.159 -DE/DX = 0.0 ! ! A12 A(5,2,7) 107.5279 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5528 -DE/DX = 0.0 ! ! A14 A(2,5,6) 95.7179 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -54.5507 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -179.4409 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 63.0666 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 64.8151 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -60.0751 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -177.5676 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -174.5364 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.5734 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -56.9191 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.5905 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 56.9996 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 173.6246 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -176.5408 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) 58.1299 -DE/DX = 0.0 ! ! D15 D(7,2,5,6) -57.065 -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 0.319089D+00 0.811044D+00 0.270535D+01 x 0.783550D-01 0.199159D+00 0.664321D+00 y 0.668826D-01 0.169999D+00 0.567055D+00 z -0.302002D+00 -0.767612D+00 -0.256048D+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 0.522875D+02 0.774820D+01 0.862104D+01 aniso 0.134132D+02 0.198763D+01 0.221154D+01 xx 0.541274D+02 0.802085D+01 0.892440D+01 yx 0.481065D+01 0.712865D+00 0.793169D+00 yy 0.511404D+02 0.757822D+01 0.843190D+01 zx -0.301880D+01 -0.447341D+00 -0.497734D+00 zy -0.501251D+01 -0.742778D+00 -0.826452D+00 zz 0.515946D+02 0.764554D+01 0.850681D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00015599 0.00007397 0.00013040 6 0.70611423 -0.60255306 -2.72141624 8 3.33685584 -0.75704632 -3.10447573 1 4.06239896 0.89508079 -2.82635711 16 -0.80310564 1.79649767 -4.79720306 1 -0.02954564 0.76189145 -6.98355151 1 -0.02640462 -2.44491454 -3.26961535 1 0.88741368 -1.38178662 1.24759035 1 0.66050887 1.88280606 0.53654586 1 -2.04307566 -0.07279945 0.27199018 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.319089D+00 0.811044D+00 0.270535D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.319089D+00 0.811044D+00 0.270535D+01 Dipole polarizability, Alpha (dipole orientation). 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SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 4 hours 4 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 15 minutes 53.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 4 13:28:01 2025.