Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/17391/Gau-966642.inp" -scrdir="/scratch/17391/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 966643. 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 20-Jan-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 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; --------------------------- 2-mercaptoethanol C1 H-bond --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.33764 0.4309 -0.58754 S -2.72603 -0.70775 -0.16197 H -2.54657 -1.57248 -1.17384 H -1.62621 1.40421 -0.18612 H -1.28368 0.51459 -1.67221 O 0.42645 -1.27328 -0.45891 H -0.1869 -1.93064 -0.10682 H -0.0496 0.02286 1.09506 H 0.77224 0.70583 -0.3166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 estimate D2E/DX2 ! ! R2 R(1,7) 1.419 estimate D2E/DX2 ! ! R3 R(1,9) 1.0964 estimate D2E/DX2 ! ! R4 R(1,10) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.8453 estimate D2E/DX2 ! ! R6 R(2,5) 1.0917 estimate D2E/DX2 ! ! R7 R(2,6) 1.0892 estimate D2E/DX2 ! ! R8 R(3,4) 1.3431 estimate D2E/DX2 ! ! R9 R(7,8) 0.9656 estimate D2E/DX2 ! ! A1 A(2,1,7) 113.1412 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8541 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.0277 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.8115 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.8679 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.9254 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.404 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.0305 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.2444 estimate D2E/DX2 ! ! A10 A(3,2,5) 105.4534 estimate D2E/DX2 ! ! A11 A(3,2,6) 108.3202 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.1053 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.0652 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.5805 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 61.004 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.8328 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -61.3904 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.4069 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 54.4218 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 174.1987 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 178.5153 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -63.656 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 56.1208 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -66.9442 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 56.9437 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 173.7097 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -86.3656 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 153.1782 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 37.6365 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 -1.337636 0.430900 -0.587538 3 16 0 -2.726034 -0.707747 -0.161973 4 1 0 -2.546571 -1.572479 -1.173842 5 1 0 -1.626208 1.404209 -0.186118 6 1 0 -1.283684 0.514588 -1.672207 7 8 0 0.426453 -1.273278 -0.458914 8 1 0 -0.186898 -1.930635 -0.106819 9 1 0 -0.049595 0.022858 1.095060 10 1 0 0.772237 0.705830 -0.316598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523202 0.000000 3 S 2.821064 1.845338 0.000000 4 H 3.214906 2.412220 1.343074 0.000000 5 H 2.156617 1.091669 2.381293 3.268538 0.000000 6 H 2.170005 1.089230 2.419769 2.489799 1.765562 7 O 1.419049 2.456171 3.216547 3.072379 3.384785 8 H 1.942599 2.670606 2.818813 2.614359 3.633055 9 H 1.096421 2.157935 3.045856 3.732011 2.456676 10 H 1.093060 2.144891 3.776243 4.115829 2.501459 6 7 8 9 10 6 H 0.000000 7 O 2.755560 0.000000 8 H 3.103626 0.965551 0.000000 9 H 3.069616 2.078804 2.297716 0.000000 10 H 2.470032 2.014122 2.813342 1.770491 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 -1.265511 0.470962 -0.289253 2 6 0 0.072125 0.901862 0.298285 3 16 0 1.460523 -0.236785 -0.127280 4 1 0 1.281060 -1.101517 0.884589 5 1 0 0.360698 1.875171 -0.103135 6 1 0 0.018173 0.985550 1.382954 7 8 0 -1.691964 -0.802315 0.169661 8 1 0 -1.078613 -1.459673 -0.182434 9 1 0 -1.215916 0.493820 -1.384313 10 1 0 -2.037747 1.176793 0.027345 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1405750 3.3783027 2.8734938 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 167.0474748474 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= 1.07D-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) = -553.314779016 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61815 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08741 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15797 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20694 0.22172 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31029 0.31945 0.33478 0.35842 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43521 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58188 0.60570 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94316 0.97415 1.01825 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22406 1.24532 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37280 1.43806 1.47478 1.51618 Alpha virt. eigenvalues -- 1.52245 1.60401 1.66679 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92413 Alpha virt. eigenvalues -- 1.98520 2.02462 2.06008 2.11434 2.13405 Alpha virt. eigenvalues -- 2.17062 2.19976 2.22838 2.24800 2.26367 Alpha virt. eigenvalues -- 2.30521 2.31842 2.33575 2.39380 2.42961 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72330 Alpha virt. eigenvalues -- 2.75027 2.77450 2.79702 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24950 3.29792 3.34505 3.38983 Alpha virt. eigenvalues -- 3.41871 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74896 3.90293 4.18929 4.21321 4.39566 Alpha virt. eigenvalues -- 5.04224 5.39132 5.74928 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84429 23.93190 49.93418 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960213 0.209683 -0.003442 -0.024249 -0.058171 -0.022321 2 C 0.209683 5.163058 0.075964 0.012854 0.419663 0.396732 3 S -0.003442 0.075964 15.908582 0.283825 -0.034365 -0.040195 4 H -0.024249 0.012854 0.283825 0.634234 0.004490 -0.010787 5 H -0.058171 0.419663 -0.034365 0.004490 0.558185 -0.027763 6 H -0.022321 0.396732 -0.040195 -0.010787 -0.027763 0.564698 7 O 0.188272 0.006429 -0.029985 0.001100 0.007126 -0.005708 8 H -0.010232 -0.028730 0.031423 -0.000199 0.000398 0.000144 9 H 0.407358 -0.022520 -0.013838 0.000038 -0.004254 0.006782 10 H 0.413378 -0.046409 0.015267 -0.000215 -0.000013 -0.006905 7 8 9 10 1 C 0.188272 -0.010232 0.407358 0.413378 2 C 0.006429 -0.028730 -0.022520 -0.046409 3 S -0.029985 0.031423 -0.013838 0.015267 4 H 0.001100 -0.000199 0.000038 -0.000215 5 H 0.007126 0.000398 -0.004254 -0.000013 6 H -0.005708 0.000144 0.006782 -0.006905 7 O 8.076782 0.273977 -0.042072 -0.053938 8 H 0.273977 0.471929 -0.010056 0.010670 9 H -0.042072 -0.010056 0.610683 -0.042574 10 H -0.053938 0.010670 -0.042574 0.598375 Mulliken charges: 1 1 C -0.060488 2 C -0.186723 3 S -0.193235 4 H 0.098909 5 H 0.134705 6 H 0.145323 7 O -0.421982 8 H 0.260676 9 H 0.110452 10 H 0.112363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162326 2 C 0.093305 3 S -0.094326 7 O -0.161306 Electronic spatial extent (au): = 444.5299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2561 Y= 0.8404 Z= 0.0175 Tot= 0.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9847 YY= -29.6542 ZZ= -32.8786 XY= -3.2335 XZ= 1.9605 YZ= -0.4573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8122 YY= 4.5183 ZZ= 1.2939 XY= -3.2335 XZ= 1.9605 YZ= -0.4573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5196 YYY= -5.8319 ZZZ= 1.9017 XYY= -0.7236 XXY= 2.9572 XXZ= -1.6512 XZZ= -1.4715 YZZ= 0.0216 YYZ= 0.3586 XYZ= -3.6500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9397 YYYY= -123.3753 ZZZZ= -65.5379 XXXY= -19.2371 XXXZ= -1.0643 YYYX= 5.8426 YYYZ= -2.4102 ZZZX= 2.1254 ZZZY= -1.2663 XXYY= -86.7861 XXZZ= -78.9981 YYZZ= -33.8925 XXYZ= -0.6895 YYXZ= 1.9916 ZZXY= 0.3088 N-N= 1.670474748474D+02 E-N=-1.643972140086D+03 KE= 5.521078055710D+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 -0.000000470 0.000006709 0.000001201 2 6 -0.000000380 -0.000006947 0.000001466 3 16 0.000001169 0.000003665 -0.000001417 4 1 0.000000687 0.000000109 -0.000001765 5 1 -0.000000901 -0.000000970 0.000000718 6 1 0.000001286 0.000002355 -0.000000306 7 8 0.000000015 -0.000002178 -0.000001487 8 1 -0.000000828 0.000000225 -0.000000447 9 1 -0.000001056 -0.000001947 0.000000572 10 1 0.000000478 -0.000001021 0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006947 RMS 0.000002189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003364 RMS 0.000001163 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 0.00459 0.01440 0.04582 0.04797 Eigenvalues --- 0.05638 0.05912 0.11592 0.11740 0.13919 Eigenvalues --- 0.14025 0.16000 0.16000 0.22057 0.22072 Eigenvalues --- 0.22848 0.26178 0.30060 0.34081 0.34461 Eigenvalues --- 0.34620 0.34902 0.42604 0.54296 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006106 RMS(Int)= 0.00000001 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 2.87844 -0.00000 0.00000 -0.00001 -0.00001 2.87843 R2 2.68161 0.00000 0.00000 0.00000 0.00000 2.68162 R3 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48718 -0.00000 0.00000 -0.00001 -0.00001 3.48717 R6 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 0.00000 0.00000 0.00000 0.00000 2.53804 R9 1.82463 0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97469 -0.00000 0.00000 -0.00002 -0.00002 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90289 0.00000 0.00000 0.00002 0.00002 1.90291 A4 1.93402 0.00000 0.00000 -0.00001 -0.00001 1.93402 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88365 -0.00000 0.00000 0.00001 0.00001 1.88366 A7 1.97927 0.00000 0.00000 0.00001 0.00001 1.97928 A8 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84051 -0.00000 0.00000 -0.00002 -0.00002 1.84049 A11 1.89054 0.00000 0.00000 0.00001 0.00001 1.89056 A12 1.88679 -0.00000 0.00000 -0.00001 -0.00001 1.88679 A13 1.69411 0.00000 0.00000 0.00000 0.00000 1.69411 A14 1.87763 -0.00000 0.00000 -0.00001 -0.00001 1.87763 D1 1.06472 0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12122 -0.00000 0.00000 -0.00002 -0.00002 3.12120 D3 -1.07146 -0.00000 0.00000 -0.00002 -0.00002 -1.07149 D4 -1.10666 0.00000 0.00000 0.00002 0.00002 -1.10664 D5 0.94984 0.00000 0.00000 0.00001 0.00001 0.94985 D6 3.04034 0.00000 0.00000 -0.00000 -0.00000 3.04034 D7 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D8 -1.11101 -0.00000 0.00000 -0.00001 -0.00001 -1.11102 D9 0.97949 -0.00000 0.00000 -0.00002 -0.00002 0.97947 D10 -1.16840 0.00000 0.00000 0.00002 0.00002 -1.16838 D11 0.99385 -0.00000 0.00000 -0.00000 -0.00000 0.99385 D12 3.03181 0.00000 0.00000 0.00001 0.00001 3.03181 D13 -1.50736 0.00000 0.00000 0.00016 0.00016 -1.50720 D14 2.67346 -0.00000 0.00000 0.00017 0.00017 2.67363 D15 0.65688 0.00000 0.00000 0.00018 0.00018 0.65706 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.728874D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 0.000002 -0.000005 2 6 0 -1.337635 0.430913 -0.587546 3 16 0 -2.726050 -0.707709 -0.162000 4 1 0 -2.546459 -1.572556 -1.173750 5 1 0 -1.626208 1.404214 -0.186110 6 1 0 -1.283672 0.514629 -1.672213 7 8 0 0.426418 -1.273281 -0.458937 8 1 0 -0.186957 -1.930622 -0.106856 9 1 0 -0.049613 0.022836 1.095055 10 1 0 0.772247 0.705820 -0.316587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821064 1.845330 0.000000 4 H 3.214814 2.412214 1.343075 0.000000 5 H 2.156612 1.091669 2.381271 3.268555 0.000000 6 H 2.170004 1.089231 2.419774 2.489867 1.765558 7 O 1.419052 2.456156 3.216535 3.072218 3.384773 8 H 1.942596 2.670575 2.818784 2.614138 3.633023 9 H 1.096421 2.157933 3.045849 3.731888 2.456673 10 H 1.093060 2.144900 3.776247 4.115766 2.501473 6 7 8 9 10 6 H 0.000000 7 O 2.755552 0.000000 8 H 3.103607 0.965551 0.000000 9 H 3.069615 2.078801 2.297706 0.000000 10 H 2.470036 2.014125 2.813341 1.770496 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 -1.265510 0.470964 -0.289263 2 6 0 0.072123 0.901859 0.298277 3 16 0 1.460524 -0.236779 -0.127268 4 1 0 1.280923 -1.101624 0.884481 5 1 0 0.360707 1.875157 -0.103158 6 1 0 0.018161 0.985576 1.382945 7 8 0 -1.691951 -0.802314 0.169669 8 1 0 -1.078582 -1.459663 -0.182412 9 1 0 -1.215905 0.493797 -1.384323 10 1 0 -2.037756 1.176791 0.027319 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406376 3.3783321 2.8735117 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 167.0479303811 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000002 0.000002 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) = -553.314779016 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 -0.000001121 0.000003069 0.000001628 2 6 -0.000000381 -0.000002873 0.000000645 3 16 0.000000896 0.000002259 -0.000001359 4 1 0.000000264 0.000000389 -0.000002110 5 1 -0.000000972 0.000000094 0.000000916 6 1 0.000001007 0.000001567 0.000000004 7 8 0.000000866 -0.000002484 -0.000001061 8 1 0.000000233 -0.000000186 -0.000000354 9 1 -0.000000686 -0.000001087 0.000000461 10 1 -0.000000107 -0.000000747 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002846 RMS 0.000000772 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= -2.17D-10 DEPred=-2.73D-10 R= 7.95D-01 Trust test= 7.95D-01 RLast= 3.01D-04 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00259 0.00465 0.01506 0.03822 0.05004 Eigenvalues --- 0.05589 0.05839 0.11322 0.11707 0.13351 Eigenvalues --- 0.14092 0.15961 0.16042 0.19519 0.22451 Eigenvalues --- 0.24878 0.26191 0.30370 0.34084 0.34452 Eigenvalues --- 0.34834 0.34854 0.42805 0.54320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.78976306D-11. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58750332D-03 Quartic linear search produced a step of 0.21017. Iteration 1 RMS(Cart)= 0.00002135 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 2.87843 0.00000 -0.00000 0.00000 -0.00000 2.87843 R2 2.68162 0.00000 0.00000 0.00001 0.00001 2.68163 R3 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 3.48717 -0.00000 -0.00000 -0.00001 -0.00002 3.48715 R6 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 -0.00000 0.00000 -0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 0.00000 1.90291 A4 1.93402 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A5 1.84774 -0.00000 0.00000 -0.00001 -0.00001 1.84774 A6 1.88366 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97928 0.00000 0.00000 0.00001 0.00001 1.97930 A8 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84049 -0.00000 -0.00000 -0.00002 -0.00002 1.84047 A11 1.89056 -0.00000 0.00000 0.00001 0.00001 1.89057 A12 1.88679 -0.00000 -0.00000 -0.00001 -0.00001 1.88678 A13 1.69411 0.00000 0.00000 0.00000 0.00000 1.69411 A14 1.87763 0.00000 -0.00000 -0.00000 -0.00000 1.87762 D1 1.06472 0.00000 0.00000 -0.00001 -0.00001 1.06471 D2 3.12120 -0.00000 -0.00000 -0.00003 -0.00003 3.12118 D3 -1.07149 -0.00000 -0.00001 -0.00003 -0.00004 -1.07153 D4 -1.10664 0.00000 0.00000 -0.00001 -0.00001 -1.10665 D5 0.94985 -0.00000 0.00000 -0.00003 -0.00003 0.94982 D6 3.04034 -0.00000 -0.00000 -0.00003 -0.00004 3.04030 D7 3.11568 0.00000 0.00000 -0.00002 -0.00002 3.11566 D8 -1.11102 -0.00000 -0.00000 -0.00003 -0.00004 -1.11106 D9 0.97947 -0.00000 -0.00000 -0.00004 -0.00004 0.97943 D10 -1.16838 -0.00000 0.00000 -0.00003 -0.00003 -1.16841 D11 0.99385 -0.00000 -0.00000 -0.00002 -0.00002 0.99383 D12 3.03181 -0.00000 0.00000 -0.00003 -0.00002 3.03179 D13 -1.50720 -0.00000 0.00003 0.00002 0.00005 -1.50715 D14 2.67363 -0.00000 0.00004 0.00002 0.00006 2.67369 D15 0.65706 0.00000 0.00004 0.00003 0.00007 0.65713 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.576138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000010 0.000002 -0.000011 2 6 0 -1.337638 0.430913 -0.587547 3 16 0 -2.726062 -0.707692 -0.162022 4 1 0 -2.546432 -1.572571 -1.173739 5 1 0 -1.626220 1.404205 -0.186091 6 1 0 -1.283671 0.514661 -1.672212 7 8 0 0.426411 -1.273290 -0.458940 8 1 0 -0.186953 -1.930628 -0.106833 9 1 0 -0.049607 0.022837 1.095049 10 1 0 0.772247 0.705810 -0.316604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821070 1.845322 0.000000 4 H 3.214792 2.412209 1.343076 0.000000 5 H 2.156611 1.091669 2.381248 3.268552 0.000000 6 H 2.170005 1.089232 2.419775 2.489896 1.765555 7 O 1.419057 2.456159 3.216542 3.072182 3.384777 8 H 1.942599 2.670588 2.818810 2.614122 3.633027 9 H 1.096420 2.157934 3.045868 3.731871 2.456665 10 H 1.093059 2.144900 3.776248 4.115742 2.501486 6 7 8 9 10 6 H 0.000000 7 O 2.755572 0.000000 8 H 3.103650 0.965551 0.000000 9 H 3.069616 2.078803 2.297697 0.000000 10 H 2.470023 2.014124 2.813339 1.770497 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 -1.265510 0.470971 -0.289267 2 6 0 0.072128 0.901854 0.298269 3 16 0 1.460528 -0.236780 -0.127255 4 1 0 1.280880 -1.101656 0.884461 5 1 0 0.360730 1.875140 -0.103186 6 1 0 0.018163 0.985603 1.382935 7 8 0 -1.691957 -0.802311 0.169663 8 1 0 -1.078607 -1.459663 -0.182444 9 1 0 -1.215912 0.493806 -1.384327 10 1 0 -2.037752 1.176795 0.027327 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406830 3.3783225 2.8735017 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 167.0478771695 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000003 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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.64D-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 -0.000000519 -0.000000218 0.000001159 2 6 -0.000000297 0.000000335 0.000000194 3 16 0.000000307 -0.000000161 -0.000001689 4 1 0.000000120 0.000000589 -0.000001639 5 1 0.000000265 0.000000550 0.000000687 6 1 0.000000782 0.000000769 0.000000362 7 8 -0.000000166 -0.000000665 -0.000000237 8 1 0.000000338 -0.000000247 -0.000000578 9 1 -0.000000743 -0.000000905 0.000000318 10 1 -0.000000088 -0.000000048 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000797 RMS 0.000000299 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= -3.09D-11 DEPred=-7.58D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.49D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00182 0.00478 0.01402 0.04401 0.05040 Eigenvalues --- 0.05544 0.05957 0.11702 0.11842 0.13813 Eigenvalues --- 0.14173 0.15902 0.16444 0.20360 0.22447 Eigenvalues --- 0.24784 0.26203 0.30407 0.34105 0.34469 Eigenvalues --- 0.34795 0.35050 0.41550 0.54351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.40356138D-11. 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= 1.81950367D-03 Quartic linear search produced a step of -0.49821. Iteration 1 RMS(Cart)= 0.00005322 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 2.87843 0.00000 0.00000 -0.00000 0.00000 2.87843 R2 2.68163 0.00000 -0.00000 0.00000 -0.00000 2.68162 R3 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R5 3.48715 -0.00000 0.00001 -0.00000 0.00001 3.48716 R6 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 -0.00000 -0.00000 2.53804 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 -0.00000 -0.00000 0.00000 -0.00000 1.91732 A3 1.90291 -0.00000 -0.00000 -0.00000 -0.00000 1.90291 A4 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 A6 1.88367 0.00000 -0.00000 -0.00000 -0.00000 1.88366 A7 1.97930 -0.00000 -0.00001 0.00000 -0.00001 1.97929 A8 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 0.00000 0.00001 0.00000 0.00001 1.84048 A11 1.89057 -0.00000 -0.00001 -0.00000 -0.00001 1.89056 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 0.00000 -0.00000 0.00000 0.00000 1.69411 A14 1.87762 0.00000 0.00000 0.00000 0.00000 1.87763 D1 1.06471 -0.00000 0.00001 0.00002 0.00003 1.06474 D2 3.12118 0.00000 0.00001 0.00003 0.00004 3.12122 D3 -1.07153 0.00000 0.00002 0.00003 0.00004 -1.07148 D4 -1.10665 -0.00000 0.00000 0.00002 0.00003 -1.10662 D5 0.94982 -0.00000 0.00001 0.00002 0.00004 0.94986 D6 3.04030 -0.00000 0.00002 0.00002 0.00004 3.04034 D7 3.11566 -0.00000 0.00001 0.00002 0.00003 3.11570 D8 -1.11106 0.00000 0.00002 0.00003 0.00004 -1.11101 D9 0.97943 0.00000 0.00002 0.00003 0.00005 0.97947 D10 -1.16841 -0.00000 0.00001 0.00000 0.00001 -1.16839 D11 0.99383 -0.00000 0.00001 0.00000 0.00001 0.99384 D12 3.03179 -0.00000 0.00001 0.00000 0.00001 3.03180 D13 -1.50715 -0.00000 -0.00003 -0.00013 -0.00016 -1.50731 D14 2.67369 0.00000 -0.00003 -0.00013 -0.00016 2.67353 D15 0.65713 -0.00000 -0.00004 -0.00013 -0.00017 0.65696 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.183482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.000006 -0.000000 2 6 0 -1.337634 0.430895 -0.587544 3 16 0 -2.726044 -0.707719 -0.161982 4 1 0 -2.546539 -1.572508 -1.173796 5 1 0 -1.626215 1.404199 -0.186120 6 1 0 -1.283672 0.514603 -1.672213 7 8 0 0.426445 -1.273275 -0.458929 8 1 0 -0.186915 -1.930626 -0.106838 9 1 0 -0.049606 0.022841 1.095059 10 1 0 0.772244 0.705831 -0.316586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821067 1.845326 0.000000 4 H 3.214880 2.412213 1.343075 0.000000 5 H 2.156612 1.091669 2.381261 3.268530 0.000000 6 H 2.170003 1.089231 2.419774 2.489836 1.765556 7 O 1.419055 2.456158 3.216554 3.072330 3.384776 8 H 1.942598 2.670583 2.818815 2.614283 3.633033 9 H 1.096420 2.157934 3.045847 3.731959 2.456678 10 H 1.093059 2.144899 3.776247 4.115818 2.501469 6 7 8 9 10 6 H 0.000000 7 O 2.755552 0.000000 8 H 3.103613 0.965551 0.000000 9 H 3.069616 2.078802 2.297703 0.000000 10 H 2.470037 2.014125 2.813340 1.770496 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 -1.265510 0.470968 -0.289259 2 6 0 0.072126 0.901846 0.298285 3 16 0 1.460526 -0.236780 -0.127278 4 1 0 1.281014 -1.101568 0.884537 5 1 0 0.360717 1.875147 -0.103139 6 1 0 0.018165 0.985554 1.382953 7 8 0 -1.691968 -0.802309 0.169669 8 1 0 -1.078613 -1.459665 -0.182422 9 1 0 -1.215905 0.493803 -1.384319 10 1 0 -2.037749 1.176801 0.027327 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407319 3.3782948 2.8734963 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 167.0477020047 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000004 -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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.83D-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 -0.000000739 0.000000801 0.000000805 2 6 -0.000000292 -0.000000246 0.000000754 3 16 0.000000379 0.000000213 -0.000002107 4 1 0.000000305 0.000000235 -0.000001328 5 1 0.000000082 0.000000379 0.000000655 6 1 0.000000898 0.000001216 0.000000344 7 8 0.000000287 -0.000001078 -0.000000415 8 1 -0.000000176 -0.000000234 -0.000000597 9 1 -0.000000665 -0.000000914 0.000000521 10 1 -0.000000079 -0.000000372 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001203 RMS 0.000000314 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= 7.73D-12 DEPred=-7.18D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 3.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 Eigenvalues --- 0.00213 0.00481 0.01392 0.04526 0.04927 Eigenvalues --- 0.05555 0.05887 0.11518 0.11827 0.12922 Eigenvalues --- 0.14066 0.15724 0.16137 0.20238 0.22909 Eigenvalues --- 0.23895 0.26238 0.30395 0.34056 0.34419 Eigenvalues --- 0.34635 0.34984 0.39677 0.54318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.12378226D-11. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.04641 0.95359 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004890 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 2.87843 -0.00000 -0.00000 0.00000 -0.00000 2.87843 R2 2.68162 0.00000 0.00000 0.00000 0.00001 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 3.48716 -0.00000 -0.00001 -0.00000 -0.00001 3.48715 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 -0.00000 0.00000 -0.00000 0.00000 2.05835 R8 2.53804 -0.00000 0.00000 -0.00000 0.00000 2.53805 R9 1.82463 0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 -0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 -0.00000 0.00000 -0.00000 1.93402 A5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 A6 1.88366 0.00000 0.00000 -0.00000 0.00000 1.88367 A7 1.97929 -0.00000 0.00001 0.00000 0.00001 1.97930 A8 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A10 1.84048 0.00000 -0.00001 0.00000 -0.00001 1.84047 A11 1.89056 0.00000 0.00001 0.00000 0.00001 1.89057 A12 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A13 1.69411 0.00000 -0.00000 0.00000 0.00000 1.69411 A14 1.87763 0.00000 -0.00000 0.00000 0.00000 1.87763 D1 1.06474 -0.00000 -0.00003 -0.00000 -0.00003 1.06471 D2 3.12122 0.00000 -0.00004 0.00000 -0.00003 3.12118 D3 -1.07148 -0.00000 -0.00004 0.00000 -0.00004 -1.07153 D4 -1.10662 -0.00000 -0.00003 -0.00000 -0.00003 -1.10665 D5 0.94986 0.00000 -0.00004 -0.00000 -0.00004 0.94982 D6 3.04034 -0.00000 -0.00004 -0.00000 -0.00004 3.04030 D7 3.11570 -0.00000 -0.00003 -0.00000 -0.00003 3.11566 D8 -1.11101 0.00000 -0.00004 0.00000 -0.00004 -1.11105 D9 0.97947 -0.00000 -0.00005 -0.00000 -0.00005 0.97943 D10 -1.16839 -0.00000 -0.00001 -0.00002 -0.00003 -1.16843 D11 0.99384 -0.00000 -0.00001 -0.00002 -0.00003 0.99381 D12 3.03180 -0.00000 -0.00001 -0.00002 -0.00003 3.03177 D13 -1.50731 0.00000 0.00015 -0.00000 0.00015 -1.50716 D14 2.67353 0.00000 0.00015 -0.00000 0.00015 2.67368 D15 0.65696 0.00000 0.00016 -0.00000 0.00016 0.65712 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.008636D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000011 0.000001 -0.000011 2 6 0 -1.337640 0.430913 -0.587546 3 16 0 -2.726064 -0.707691 -0.162024 4 1 0 -2.546446 -1.572566 -1.173746 5 1 0 -1.626218 1.404207 -0.186091 6 1 0 -1.283672 0.514661 -1.672211 7 8 0 0.426414 -1.273290 -0.458941 8 1 0 -0.186936 -1.930635 -0.106822 9 1 0 -0.049606 0.022837 1.095049 10 1 0 0.772243 0.705810 -0.316606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821070 1.845321 0.000000 4 H 3.214802 2.412213 1.343076 0.000000 5 H 2.156611 1.091670 2.381251 3.268556 0.000000 6 H 2.170003 1.089232 2.419774 2.489896 1.765554 7 O 1.419058 2.456163 3.216547 3.072199 3.384780 8 H 1.942602 2.670604 2.818831 2.614159 3.633040 9 H 1.096420 2.157935 3.045871 3.731883 2.456666 10 H 1.093059 2.144897 3.776246 4.115748 2.501481 6 7 8 9 10 6 H 0.000000 7 O 2.755574 0.000000 8 H 3.103666 0.965551 0.000000 9 H 3.069615 2.078804 2.297695 0.000000 10 H 2.470018 2.014125 2.813339 1.770497 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 -1.265508 0.470972 -0.289267 2 6 0 0.072131 0.901854 0.298268 3 16 0 1.460529 -0.236782 -0.127254 4 1 0 1.280891 -1.101652 0.884468 5 1 0 0.360731 1.875141 -0.103187 6 1 0 0.018164 0.985603 1.382933 7 8 0 -1.691962 -0.802309 0.169663 8 1 0 -1.078627 -1.459668 -0.182456 9 1 0 -1.215912 0.493807 -1.384327 10 1 0 -2.037746 1.176799 0.027328 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406824 3.3783142 2.8734958 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 167.0477747735 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000004 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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.80D-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 -0.000000067 -0.000000494 0.000000688 2 6 -0.000000076 0.000000248 -0.000000037 3 16 -0.000000200 -0.000000091 -0.000001213 4 1 0.000000444 0.000000714 -0.000001735 5 1 0.000000185 -0.000000052 0.000000619 6 1 0.000000761 0.000000796 0.000000283 7 8 -0.000000367 0.000000140 -0.000000112 8 1 -0.000000001 -0.000000182 -0.000000556 9 1 -0.000000811 -0.000001031 0.000000536 10 1 0.000000129 -0.000000047 0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001735 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000090 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= -2.10D-11 DEPred=-1.01D-10 R= 2.09D-01 Trust test= 2.09D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 Eigenvalues --- 0.00200 0.00477 0.00853 0.04600 0.04979 Eigenvalues --- 0.05520 0.05870 0.11634 0.11696 0.13448 Eigenvalues --- 0.14027 0.15878 0.18009 0.20217 0.22792 Eigenvalues --- 0.24795 0.26278 0.30261 0.34058 0.34482 Eigenvalues --- 0.34887 0.35202 0.43096 0.54221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.21578910D-12. 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= 1.99976728D-03 Quartic linear search produced a step of -0.58569. Iteration 1 RMS(Cart)= 0.00003043 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 2.87843 0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 -0.00000 -0.00000 0.00000 -0.00000 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 R4 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R5 3.48715 -0.00000 0.00001 -0.00000 0.00000 3.48715 R6 2.06296 -0.00000 -0.00000 0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 -0.00000 -0.00000 2.53804 R9 1.82463 -0.00000 0.00000 -0.00000 0.00000 1.82463 A1 1.97467 -0.00000 -0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 0.00000 -0.00000 0.00000 -0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 A6 1.88367 -0.00000 -0.00000 0.00000 -0.00000 1.88367 A7 1.97930 -0.00000 -0.00000 -0.00000 -0.00000 1.97929 A8 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 0.00000 0.00000 0.00000 0.00001 1.84048 A11 1.89057 0.00000 -0.00000 0.00000 -0.00000 1.89056 A12 1.88678 0.00000 0.00000 -0.00000 0.00000 1.88678 A13 1.69411 -0.00000 -0.00000 0.00000 0.00000 1.69411 A14 1.87763 0.00000 -0.00000 0.00000 -0.00000 1.87763 D1 1.06471 -0.00000 0.00002 0.00000 0.00002 1.06473 D2 3.12118 0.00000 0.00002 0.00001 0.00003 3.12121 D3 -1.07153 0.00000 0.00002 0.00000 0.00003 -1.07150 D4 -1.10665 -0.00000 0.00002 0.00000 0.00002 -1.10663 D5 0.94982 0.00000 0.00002 0.00001 0.00003 0.94985 D6 3.04030 0.00000 0.00003 0.00000 0.00003 3.04033 D7 3.11566 -0.00000 0.00002 0.00000 0.00002 3.11568 D8 -1.11105 0.00000 0.00002 0.00001 0.00003 -1.11102 D9 0.97943 0.00000 0.00003 0.00000 0.00003 0.97946 D10 -1.16843 -0.00000 0.00002 -0.00001 0.00001 -1.16842 D11 0.99381 -0.00000 0.00002 -0.00001 0.00001 0.99382 D12 3.03177 -0.00000 0.00002 -0.00001 0.00001 3.03178 D13 -1.50716 -0.00000 -0.00009 -0.00000 -0.00009 -1.50725 D14 2.67368 0.00000 -0.00009 -0.00000 -0.00009 2.67359 D15 0.65712 -0.00000 -0.00009 -0.00001 -0.00010 0.65702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.643813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 0.000003 -0.000004 2 6 0 -1.337637 0.430903 -0.587545 3 16 0 -2.726052 -0.707706 -0.161999 4 1 0 -2.546506 -1.572531 -1.173775 5 1 0 -1.626215 1.404205 -0.186111 6 1 0 -1.283670 0.514625 -1.672212 7 8 0 0.426433 -1.273281 -0.458937 8 1 0 -0.186917 -1.930632 -0.106829 9 1 0 -0.049608 0.022835 1.095055 10 1 0 0.772242 0.705824 -0.316592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821067 1.845323 0.000000 4 H 3.214850 2.412214 1.343075 0.000000 5 H 2.156612 1.091670 2.381258 3.268543 0.000000 6 H 2.170001 1.089231 2.419773 2.489862 1.765555 7 O 1.419057 2.456161 3.216553 3.072281 3.384779 8 H 1.942601 2.670597 2.818830 2.614244 3.633043 9 H 1.096420 2.157935 3.045855 3.731928 2.456677 10 H 1.093059 2.144898 3.776245 4.115793 2.501471 6 7 8 9 10 6 H 0.000000 7 O 2.755557 0.000000 8 H 3.103638 0.965551 0.000000 9 H 3.069615 2.078804 2.297697 0.000000 10 H 2.470028 2.014125 2.813340 1.770496 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 -1.265508 0.470970 -0.289263 2 6 0 0.072130 0.901849 0.298277 3 16 0 1.460527 -0.236782 -0.127269 4 1 0 1.280967 -1.101604 0.884508 5 1 0 0.360723 1.875147 -0.103156 6 1 0 0.018164 0.985572 1.382944 7 8 0 -1.691967 -0.802307 0.169670 8 1 0 -1.078628 -1.459668 -0.182438 9 1 0 -1.215906 0.493801 -1.384323 10 1 0 -2.037745 1.176802 0.027325 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407145 3.3783010 2.8734956 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 167.0477180784 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000003 -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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.52D-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 -0.000000183 -0.000000163 0.000000630 2 6 0.000000132 0.000000112 0.000000133 3 16 -0.000000296 0.000000076 -0.000001471 4 1 0.000000533 0.000000504 -0.000001568 5 1 0.000000064 -0.000000152 0.000000723 6 1 0.000000731 0.000001031 0.000000247 7 8 -0.000000140 -0.000000054 -0.000000084 8 1 -0.000000192 -0.000000221 -0.000000613 9 1 -0.000000740 -0.000000940 0.000000563 10 1 0.000000091 -0.000000195 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000081 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 6 DE= -7.84D-12 DEPred=-3.64D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 Eigenvalues --- 0.00195 0.00444 0.00858 0.04558 0.04956 Eigenvalues --- 0.05401 0.05876 0.11511 0.11559 0.13204 Eigenvalues --- 0.14025 0.15874 0.18257 0.20396 0.22733 Eigenvalues --- 0.24686 0.26227 0.30204 0.34038 0.34464 Eigenvalues --- 0.34860 0.35432 0.42838 0.54222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.79620845D-12. 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= 1.94535207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 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 2.87843 -0.00000 0.00000 0.00000 0.00000 2.87843 R2 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48715 0.00000 0.00000 -0.00001 -0.00001 3.48715 R6 2.06296 -0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 -0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 0.00000 0.00000 -0.00000 -0.00000 1.93401 A5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 A6 1.88367 -0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97929 -0.00000 0.00000 0.00001 0.00001 1.97930 A8 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 0.00000 0.00000 -0.00001 -0.00001 1.84048 A11 1.89056 0.00000 0.00000 0.00000 0.00000 1.89057 A12 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 -0.00000 0.00000 0.00000 0.00000 1.87763 D1 1.06473 -0.00000 0.00000 -0.00002 -0.00002 1.06472 D2 3.12121 -0.00000 0.00000 -0.00002 -0.00002 3.12119 D3 -1.07150 -0.00000 0.00000 -0.00003 -0.00003 -1.07152 D4 -1.10663 -0.00000 0.00000 -0.00002 -0.00002 -1.10665 D5 0.94985 -0.00000 0.00000 -0.00002 -0.00002 0.94983 D6 3.04033 -0.00000 0.00000 -0.00003 -0.00003 3.04030 D7 3.11568 -0.00000 0.00000 -0.00002 -0.00002 3.11567 D8 -1.11102 -0.00000 0.00000 -0.00002 -0.00002 -1.11105 D9 0.97946 -0.00000 0.00000 -0.00003 -0.00003 0.97943 D10 -1.16842 -0.00000 0.00000 -0.00004 -0.00004 -1.16845 D11 0.99382 -0.00000 0.00000 -0.00003 -0.00003 0.99379 D12 3.03178 -0.00000 0.00000 -0.00003 -0.00003 3.03175 D13 -1.50725 0.00000 0.00000 0.00011 0.00011 -1.50714 D14 2.67359 0.00000 0.00000 0.00011 0.00011 2.67370 D15 0.65702 0.00000 0.00000 0.00012 0.00012 0.65714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.508655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000015 -0.000001 -0.000012 2 6 0 -1.337643 0.430916 -0.587547 3 16 0 -2.726069 -0.707684 -0.162028 4 1 0 -2.546436 -1.572570 -1.173738 5 1 0 -1.626216 1.404211 -0.186091 6 1 0 -1.283672 0.514666 -1.672212 7 8 0 0.426410 -1.273291 -0.458949 8 1 0 -0.186926 -1.930640 -0.106815 9 1 0 -0.049610 0.022829 1.095047 10 1 0 0.772241 0.705809 -0.316604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821070 1.845320 0.000000 4 H 3.214788 2.412210 1.343076 0.000000 5 H 2.156610 1.091670 2.381251 3.268558 0.000000 6 H 2.170002 1.089232 2.419774 2.489900 1.765554 7 O 1.419059 2.456163 3.216550 3.072182 3.384780 8 H 1.942603 2.670617 2.818850 2.614158 3.633052 9 H 1.096420 2.157936 3.045870 3.731866 2.456668 10 H 1.093059 2.144897 3.776245 4.115738 2.501478 6 7 8 9 10 6 H 0.000000 7 O 2.755572 0.000000 8 H 3.103681 0.965550 0.000000 9 H 3.069615 2.078804 2.297687 0.000000 10 H 2.470018 2.014125 2.813339 1.770497 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 -1.265506 0.470972 -0.289269 2 6 0 0.072133 0.901854 0.298266 3 16 0 1.460530 -0.236783 -0.127253 4 1 0 1.280874 -1.101664 0.884456 5 1 0 0.360732 1.875141 -0.103190 6 1 0 0.018165 0.985605 1.382931 7 8 0 -1.691964 -0.802306 0.169668 8 1 0 -1.078645 -1.459671 -0.182466 9 1 0 -1.215911 0.493801 -1.384328 10 1 0 -2.037743 1.176803 0.027323 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406909 3.3783110 2.8734939 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 167.0477530371 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000002 0.000003 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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.70D-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 0.000000156 -0.000000684 0.000000403 2 6 0.000000368 0.000000283 0.000000091 3 16 -0.000000349 -0.000000031 -0.000001169 4 1 0.000000391 0.000000638 -0.000001774 5 1 -0.000000009 -0.000000164 0.000000668 6 1 0.000000701 0.000000782 0.000000224 7 8 -0.000000378 0.000000300 0.000000043 8 1 -0.000000092 -0.000000128 -0.000000648 9 1 -0.000000903 -0.000000947 0.000000621 10 1 0.000000114 -0.000000049 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000100 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 7 DE= 2.41D-11 DEPred=-4.51D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00385 0.00734 0.04514 0.04986 Eigenvalues --- 0.05542 0.05905 0.11524 0.11630 0.13217 Eigenvalues --- 0.14148 0.15837 0.18517 0.20683 0.22567 Eigenvalues --- 0.25295 0.26199 0.30232 0.34079 0.34467 Eigenvalues --- 0.34856 0.35623 0.46068 0.54171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.27657521D-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= 1.86785309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000325 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 2.87843 0.00000 0.00000 0.00000 0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48715 0.00000 0.00000 -0.00000 -0.00000 3.48715 R6 2.06296 -0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53805 0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88367 -0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97930 0.00000 0.00000 0.00000 0.00000 1.97930 A8 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A10 1.84048 -0.00000 0.00000 -0.00000 -0.00000 1.84048 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 -0.00000 0.00000 0.00000 0.00000 1.87763 D1 1.06472 0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07152 0.00000 0.00000 0.00000 0.00000 -1.07152 D4 -1.10665 0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 -0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04030 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11105 0.00000 0.00000 0.00000 0.00000 -1.11105 D9 0.97943 0.00000 0.00000 0.00000 0.00000 0.97943 D10 -1.16845 -0.00000 0.00000 -0.00001 -0.00001 -1.16847 D11 0.99379 -0.00000 0.00000 -0.00001 -0.00001 0.99378 D12 3.03175 -0.00000 0.00000 -0.00001 -0.00001 3.03173 D13 -1.50714 -0.00000 0.00000 0.00000 0.00000 -1.50714 D14 2.67370 -0.00000 0.00000 0.00000 0.00000 2.67371 D15 0.65714 0.00000 0.00000 0.00000 0.00000 0.65714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.836015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000016 -0.000002 -0.000013 2 6 0 -1.337643 0.430917 -0.587548 3 16 0 -2.726072 -0.707681 -0.162028 4 1 0 -2.546436 -1.572570 -1.173735 5 1 0 -1.626215 1.404212 -0.186092 6 1 0 -1.283672 0.514666 -1.672213 7 8 0 0.426410 -1.273290 -0.458953 8 1 0 -0.186920 -1.930641 -0.106812 9 1 0 -0.049612 0.022826 1.095046 10 1 0 0.772240 0.705810 -0.316602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214787 2.412210 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268559 0.000000 6 H 2.170002 1.089232 2.419774 2.489901 1.765554 7 O 1.419059 2.456163 3.216553 3.072181 3.384780 8 H 1.942603 2.670623 2.818860 2.614164 3.633056 9 H 1.096420 2.157935 3.045868 3.731861 2.456668 10 H 1.093059 2.144897 3.776246 4.115739 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103687 0.965550 0.000000 9 H 3.069615 2.078804 2.297684 0.000000 10 H 2.470019 2.014125 2.813339 1.770497 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 -1.265505 0.470972 -0.289269 2 6 0 0.072134 0.901853 0.298266 3 16 0 1.460531 -0.236783 -0.127254 4 1 0 1.280871 -1.101667 0.884453 5 1 0 0.360733 1.875141 -0.103190 6 1 0 0.018166 0.985604 1.382931 7 8 0 -1.691966 -0.802304 0.169671 8 1 0 -1.078655 -1.459672 -0.182470 9 1 0 -1.215908 0.493798 -1.384328 10 1 0 -2.037741 1.176805 0.027320 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407039 3.3783062 2.8734913 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 167.0477217835 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.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) = -553.314779016 A.U. after 3 cycles NFock= 3 Conv=0.53D-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 0.000000057 -0.000000609 0.000000424 2 6 0.000000315 0.000000317 0.000000066 3 16 -0.000000295 -0.000000039 -0.000001167 4 1 0.000000407 0.000000637 -0.000001757 5 1 -0.000000021 -0.000000173 0.000000632 6 1 0.000000711 0.000000818 0.000000232 7 8 -0.000000221 0.000000277 0.000000039 8 1 -0.000000206 -0.000000183 -0.000000665 9 1 -0.000000824 -0.000000955 0.000000670 10 1 0.000000077 -0.000000090 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000079 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 8 DE= 5.46D-12 DEPred=-1.84D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00177 0.00349 0.00724 0.04504 0.04967 Eigenvalues --- 0.05597 0.05927 0.11543 0.11638 0.13220 Eigenvalues --- 0.14172 0.15825 0.18787 0.20677 0.22609 Eigenvalues --- 0.25209 0.26198 0.30251 0.34143 0.34462 Eigenvalues --- 0.34853 0.35673 0.47281 0.54145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.45735589D-13. 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= 1.77248171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 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 2.87843 0.00000 0.00000 0.00000 0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48715 0.00000 0.00000 0.00000 0.00000 3.48715 R6 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53805 0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.93401 0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88367 -0.00000 0.00000 -0.00000 -0.00000 1.88367 A7 1.97930 -0.00000 0.00000 0.00000 0.00000 1.97930 A8 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 -0.00000 0.00000 -0.00000 -0.00000 1.84048 A11 1.89057 -0.00000 0.00000 0.00000 0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 -0.00000 0.00000 0.00000 0.00000 1.87763 D1 1.06472 0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07152 0.00000 0.00000 0.00000 0.00000 -1.07152 D4 -1.10664 0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 -0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11105 -0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97943 0.00000 0.00000 0.00000 0.00000 0.97943 D10 -1.16847 0.00000 0.00000 -0.00001 -0.00001 -1.16847 D11 0.99378 -0.00000 0.00000 -0.00001 -0.00001 0.99377 D12 3.03173 -0.00000 0.00000 -0.00001 -0.00001 3.03173 D13 -1.50714 0.00000 0.00000 0.00001 0.00001 -1.50713 D14 2.67371 0.00000 0.00000 0.00001 0.00001 2.67371 D15 0.65714 0.00000 0.00000 0.00001 0.00001 0.65715 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.164260D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000016 -0.000002 -0.000013 2 6 0 -1.337643 0.430918 -0.587548 3 16 0 -2.726073 -0.707679 -0.162029 4 1 0 -2.546433 -1.572572 -1.173731 5 1 0 -1.626214 1.404213 -0.186092 6 1 0 -1.283672 0.514667 -1.672214 7 8 0 0.426409 -1.273290 -0.458955 8 1 0 -0.186918 -1.930642 -0.106811 9 1 0 -0.049614 0.022823 1.095046 10 1 0 0.772240 0.705810 -0.316600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214783 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489903 1.765555 7 O 1.419058 2.456163 3.216555 3.072176 3.384780 8 H 1.942603 2.670626 2.818865 2.614162 3.633059 9 H 1.096420 2.157935 3.045867 3.731855 2.456668 10 H 1.093059 2.144897 3.776246 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103690 0.965550 0.000000 9 H 3.069615 2.078804 2.297682 0.000000 10 H 2.470020 2.014125 2.813339 1.770497 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 -1.265505 0.470972 -0.289269 2 6 0 0.072134 0.901853 0.298266 3 16 0 1.460531 -0.236783 -0.127254 4 1 0 1.280866 -1.101671 0.884448 5 1 0 0.360733 1.875140 -0.103191 6 1 0 0.018166 0.985604 1.382931 7 8 0 -1.691967 -0.802303 0.169672 8 1 0 -1.078659 -1.459673 -0.182472 9 1 0 -1.215907 0.493796 -1.384329 10 1 0 -2.037741 1.176807 0.027318 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407097 3.3783046 2.8734906 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 167.0477149135 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.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) = -553.314779016 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 -0.000000014 -0.000000474 0.000000464 2 6 0.000000258 0.000000274 0.000000111 3 16 -0.000000241 -0.000000037 -0.000001185 4 1 0.000000373 0.000000638 -0.000001767 5 1 -0.000000014 -0.000000153 0.000000626 6 1 0.000000730 0.000000834 0.000000237 7 8 -0.000000131 0.000000186 0.000000030 8 1 -0.000000237 -0.000000205 -0.000000674 9 1 -0.000000799 -0.000000960 0.000000656 10 1 0.000000077 -0.000000103 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000054 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 9 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00177 0.00331 0.00697 0.04482 0.04947 Eigenvalues --- 0.05609 0.05938 0.11546 0.11658 0.13211 Eigenvalues --- 0.14179 0.15819 0.18885 0.20618 0.22665 Eigenvalues --- 0.24921 0.26214 0.30292 0.34181 0.34461 Eigenvalues --- 0.34850 0.35696 0.46891 0.54156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.05741745D-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= 1.77372513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000122 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 2.87843 0.00000 0.00000 0.00000 0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48715 0.00000 0.00000 0.00000 0.00000 3.48715 R6 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 0.00000 0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97467 -0.00000 0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.93402 0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88367 -0.00000 0.00000 -0.00000 -0.00000 1.88367 A7 1.97930 0.00000 0.00000 -0.00000 -0.00000 1.97930 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 -0.00000 0.00000 0.00000 0.00000 1.84048 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 D1 1.06472 0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07152 -0.00000 0.00000 0.00000 0.00000 -1.07152 D4 -1.10664 0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 -0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11104 -0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97943 0.00000 0.00000 0.00000 0.00000 0.97944 D10 -1.16847 0.00000 0.00000 -0.00000 -0.00000 -1.16847 D11 0.99377 -0.00000 0.00000 -0.00000 -0.00000 0.99377 D12 3.03173 -0.00000 0.00000 -0.00000 -0.00000 3.03172 D13 -1.50713 -0.00000 0.00000 -0.00000 -0.00000 -1.50714 D14 2.67371 -0.00000 0.00000 -0.00000 -0.00000 2.67371 D15 0.65715 0.00000 0.00000 -0.00000 -0.00000 0.65715 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.806821D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4056 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4515 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0654 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5802 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.004 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8311 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3934 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4058 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4213 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1968 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.5148 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.6581 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1174 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.9485 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9387 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7051 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.3523 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.1924 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.6519 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000016 -0.000002 -0.000013 2 6 0 -1.337643 0.430918 -0.587548 3 16 0 -2.726073 -0.707679 -0.162029 4 1 0 -2.546433 -1.572572 -1.173731 5 1 0 -1.626214 1.404213 -0.186092 6 1 0 -1.283672 0.514667 -1.672214 7 8 0 0.426409 -1.273290 -0.458955 8 1 0 -0.186918 -1.930642 -0.106811 9 1 0 -0.049614 0.022823 1.095046 10 1 0 0.772240 0.705810 -0.316600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214783 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489903 1.765555 7 O 1.419058 2.456163 3.216555 3.072176 3.384780 8 H 1.942603 2.670626 2.818865 2.614162 3.633059 9 H 1.096420 2.157935 3.045867 3.731855 2.456668 10 H 1.093059 2.144897 3.776246 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103690 0.965550 0.000000 9 H 3.069615 2.078804 2.297682 0.000000 10 H 2.470020 2.014125 2.813339 1.770497 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 -1.265505 0.470972 -0.289269 2 6 0 0.072134 0.901853 0.298266 3 16 0 1.460531 -0.236783 -0.127254 4 1 0 1.280866 -1.101671 0.884448 5 1 0 0.360733 1.875140 -0.103191 6 1 0 0.018166 0.985604 1.382931 7 8 0 -1.691967 -0.802303 0.169672 8 1 0 -1.078659 -1.459673 -0.182472 9 1 0 -1.215907 0.493796 -1.384329 10 1 0 -2.037741 1.176807 0.027318 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407097 3.3783046 2.8734906 ********************************************************************** 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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98521 2.02462 2.06007 2.11433 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38982 Alpha virt. eigenvalues -- 3.41871 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74926 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960073 0.209760 -0.003377 -0.024251 -0.058139 -0.022323 2 C 0.209760 5.163050 0.075917 0.012846 0.419632 0.396723 3 S -0.003377 0.075917 15.908565 0.283827 -0.034368 -0.040199 4 H -0.024251 0.012846 0.283827 0.634241 0.004491 -0.010784 5 H -0.058139 0.419632 -0.034368 0.004491 0.558188 -0.027763 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027763 0.564706 7 O 0.188265 0.006425 -0.029989 0.001103 0.007126 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006904 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006425 -0.028745 -0.022533 -0.046421 3 S -0.029989 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007126 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006904 7 O 8.076792 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471939 -0.010057 0.010671 9 H -0.042069 -0.010057 0.610677 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598371 Mulliken charges: 1 1 C -0.060553 2 C -0.186653 3 S -0.193224 4 H 0.098901 5 H 0.134703 6 H 0.145323 7 O -0.421983 8 H 0.260669 9 H 0.110455 10 H 0.112364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162265 2 C 0.093373 3 S -0.094324 7 O -0.161314 Electronic spatial extent (au): = 444.5290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2560 Y= 0.8403 Z= 0.0172 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9848 YY= -29.6535 ZZ= -32.8792 XY= -3.2330 XZ= 1.9602 YZ= -0.4572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= -3.2330 XZ= 1.9602 YZ= -0.4572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5197 YYY= -5.8328 ZZZ= 1.9014 XYY= -0.7234 XXY= 2.9580 XXZ= -1.6527 XZZ= -1.4726 YZZ= 0.0218 YYZ= 0.3584 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9392 YYYY= -123.3742 ZZZZ= -65.5384 XXXY= -19.2343 XXXZ= -1.0678 YYYX= 5.8426 YYYZ= -2.4094 ZZZX= 2.1241 ZZZY= -1.2651 XXYY= -86.7848 XXZZ= -78.9995 YYZZ= -33.8921 XXYZ= -0.6887 YYXZ= 1.9913 ZZXY= 0.3095 N-N= 1.670477149135D+02 E-N=-1.643972622880D+03 KE= 5.521078157694D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-49\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\20-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTig ht) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol C1 H-bon d\\0,1\C,-0.0000164416,-0.000002292,-0.0000133984\C,-1.3376430922,0.43 09175541,-0.5875484181\S,-2.726073203,-0.707678695,-0.1620291184\H,-2. 5464331645,-1.5725721003,-1.1737312636\H,-1.6262139945,1.4042129076,-0 .186092305\H,-1.283672483,0.514667202,-1.6722136144\O,0.4264086792,-1. 2732896824,-0.4589551227\H,-0.1869179876,-1.9306421568,-0.1068113605\H ,-0.0496139134,0.0228234267,1.0950459788\H,0.7722396006,0.7058098362,- 0.3166003778\\Version=ES64L-G16RevC.01\State=1-A\HF=-553.314779\RMSD=8 .210e-09\RMSF=6.401e-07\Dipole=-0.1006976,0.330596,-0.0067866\Quadrupo le=-4.3211827,3.3596142,0.9615685,2.4039076,1.4573574,0.3398542\PG=C01 [X(C2H6O1S1)]\\@ The archive entry for this job was punched. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 3 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 20 18:49:53 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/17391/Gau-966643.chk" --------------------------- 2-mercaptoethanol C1 H-bond --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000164416,-0.000002292,-0.0000133984 C,0,-1.3376430922,0.4309175541,-0.5875484181 S,0,-2.726073203,-0.707678695,-0.1620291184 H,0,-2.5464331645,-1.5725721003,-1.1737312636 H,0,-1.6262139945,1.4042129076,-0.186092305 H,0,-1.283672483,0.514667202,-1.6722136144 O,0,0.4264086792,-1.2732896824,-0.4589551227 H,0,-0.1869179876,-1.9306421568,-0.1068113605 H,0,-0.0496139134,0.0228234267,1.0950459788 H,0,0.7722396006,0.7058098362,-0.3166003778 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) 1.5232 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4191 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8453 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3431 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9656 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.8544 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.0285 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.8109 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.8676 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.9262 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4056 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.0301 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 111.2444 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 105.4515 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 108.3216 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.1044 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 97.0654 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 107.5802 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.004 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 178.8311 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -61.3934 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -63.4058 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 54.4213 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 174.1968 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 178.5148 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -63.6581 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 56.1174 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -66.9485 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 56.9387 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 173.7051 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -86.3523 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 153.1924 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 37.6519 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 -0.000016 -0.000002 -0.000013 2 6 0 -1.337643 0.430918 -0.587548 3 16 0 -2.726073 -0.707679 -0.162029 4 1 0 -2.546433 -1.572572 -1.173731 5 1 0 -1.626214 1.404213 -0.186092 6 1 0 -1.283672 0.514667 -1.672214 7 8 0 0.426409 -1.273290 -0.458955 8 1 0 -0.186918 -1.930642 -0.106811 9 1 0 -0.049614 0.022823 1.095046 10 1 0 0.772240 0.705810 -0.316600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214783 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489903 1.765555 7 O 1.419058 2.456163 3.216555 3.072176 3.384780 8 H 1.942603 2.670626 2.818865 2.614162 3.633059 9 H 1.096420 2.157935 3.045867 3.731855 2.456668 10 H 1.093059 2.144897 3.776246 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103690 0.965550 0.000000 9 H 3.069615 2.078804 2.297682 0.000000 10 H 2.470020 2.014125 2.813339 1.770497 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 -1.265505 0.470972 -0.289269 2 6 0 0.072134 0.901853 0.298266 3 16 0 1.460531 -0.236783 -0.127254 4 1 0 1.280866 -1.101671 0.884448 5 1 0 0.360733 1.875140 -0.103191 6 1 0 0.018166 0.985604 1.382931 7 8 0 -1.691967 -0.802303 0.169672 8 1 0 -1.078659 -1.459673 -0.182472 9 1 0 -1.215907 0.493796 -1.384329 10 1 0 -2.037741 1.176807 0.027318 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407097 3.3783046 2.8734906 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 167.0477149135 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.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) = -553.314779016 A.U. after 1 cycles NFock= 1 Conv=0.65D-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 0.28394203D+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= 4.23D+01 1.79D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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. ********************************************************************** 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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98521 2.02462 2.06007 2.11433 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38982 Alpha virt. eigenvalues -- 3.41872 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74926 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960072 0.209760 -0.003377 -0.024251 -0.058139 -0.022323 2 C 0.209760 5.163049 0.075917 0.012846 0.419632 0.396723 3 S -0.003377 0.075917 15.908565 0.283827 -0.034368 -0.040199 4 H -0.024251 0.012846 0.283827 0.634241 0.004491 -0.010784 5 H -0.058139 0.419632 -0.034368 0.004491 0.558188 -0.027763 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027763 0.564706 7 O 0.188265 0.006424 -0.029989 0.001103 0.007126 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006904 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006424 -0.028745 -0.022533 -0.046421 3 S -0.029989 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007126 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006904 7 O 8.076793 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471939 -0.010057 0.010671 9 H -0.042069 -0.010057 0.610677 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598371 Mulliken charges: 1 1 C -0.060553 2 C -0.186653 3 S -0.193225 4 H 0.098901 5 H 0.134703 6 H 0.145323 7 O -0.421984 8 H 0.260669 9 H 0.110455 10 H 0.112364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162266 2 C 0.093373 3 S -0.094324 7 O -0.161315 APT charges: 1 1 C 0.438117 2 C 0.140945 3 S -0.147000 4 H 0.026470 5 H -0.013779 6 H -0.029515 7 O -0.598234 8 H 0.264816 9 H -0.050060 10 H -0.031760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356297 2 C 0.097651 3 S -0.120530 7 O -0.333418 Electronic spatial extent (au): = 444.5290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2560 Y= 0.8403 Z= 0.0172 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9849 YY= -29.6535 ZZ= -32.8792 XY= -3.2330 XZ= 1.9602 YZ= -0.4572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= -3.2330 XZ= 1.9602 YZ= -0.4572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5198 YYY= -5.8328 ZZZ= 1.9014 XYY= -0.7234 XXY= 2.9580 XXZ= -1.6527 XZZ= -1.4726 YZZ= 0.0218 YYZ= 0.3584 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9393 YYYY= -123.3742 ZZZZ= -65.5384 XXXY= -19.2343 XXXZ= -1.0678 YYYX= 5.8426 YYYZ= -2.4094 ZZZX= 2.1241 ZZZY= -1.2651 XXYY= -86.7848 XXZZ= -78.9995 YYZZ= -33.8921 XXYZ= -0.6887 YYXZ= 1.9913 ZZXY= 0.3095 N-N= 1.670477149135D+02 E-N=-1.643972625131D+03 KE= 5.521078182148D+02 Exact polarizability: 58.107 -3.470 50.933 0.412 0.526 44.549 Approx polarizability: 76.394 -6.012 75.701 -1.760 -1.071 66.643 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 --- -5.2338 -0.0013 0.0021 0.0022 5.7406 7.1301 Low frequencies --- 128.4175 165.1242 271.0563 Diagonal vibrational polarizability: 41.3254956 24.5637895 44.5413760 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 -- 128.4138 165.1200 271.0563 Red. masses -- 2.6401 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1744 46.2801 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.07 0.02 -0.01 -0.03 -0.12 0.03 0.12 2 6 0.01 0.11 -0.03 -0.02 -0.04 0.06 0.03 -0.01 -0.12 3 16 -0.12 -0.07 0.01 0.01 -0.00 -0.03 0.11 -0.00 0.03 4 1 0.24 0.39 0.47 0.64 0.42 0.44 0.22 0.20 0.23 5 1 0.04 0.06 -0.13 -0.04 0.01 0.19 -0.03 -0.08 -0.34 6 1 0.08 0.20 -0.04 -0.05 -0.18 0.06 0.17 0.22 -0.13 7 8 0.20 -0.05 -0.08 -0.08 0.03 -0.01 -0.12 -0.04 -0.07 8 1 0.48 0.14 0.01 0.10 0.02 0.30 -0.21 -0.01 -0.27 9 1 -0.15 0.24 0.06 0.11 -0.06 -0.03 -0.40 0.25 0.11 10 1 -0.07 -0.07 0.26 0.02 0.03 -0.13 -0.00 0.01 0.45 4 5 6 A A A Frequencies -- 390.3807 468.2908 648.4629 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.7028 10.6655 7.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.17 -0.10 0.10 -0.11 0.01 0.01 2 6 -0.01 -0.01 -0.01 0.14 0.11 0.06 -0.19 0.36 0.17 3 16 0.03 -0.00 0.00 -0.07 0.03 -0.02 0.14 -0.13 -0.05 4 1 -0.17 -0.20 -0.20 -0.07 0.04 -0.01 -0.11 -0.02 -0.01 5 1 0.01 -0.04 -0.05 0.01 -0.04 -0.39 -0.18 0.30 0.04 6 1 0.02 0.03 -0.01 0.35 0.54 0.04 -0.06 0.33 0.17 7 8 -0.04 -0.00 -0.04 -0.14 -0.08 -0.08 -0.03 -0.05 -0.00 8 1 0.56 0.14 0.73 -0.08 -0.16 0.17 -0.03 0.02 -0.13 9 1 -0.07 0.07 0.01 0.42 -0.14 0.11 0.29 -0.18 0.03 10 1 -0.03 -0.00 0.09 0.12 -0.06 -0.11 -0.40 -0.11 -0.42 7 8 9 A A A Frequencies -- 758.5357 902.3547 945.7970 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8848 4.3930 20.0701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.10 0.07 -0.11 0.13 -0.06 -0.04 2 6 -0.07 -0.08 0.06 0.17 0.10 0.01 -0.08 0.09 -0.00 3 16 -0.00 0.01 0.00 -0.03 0.01 0.02 -0.00 -0.02 0.00 4 1 0.53 -0.34 -0.19 0.49 -0.35 -0.20 0.32 -0.26 -0.14 5 1 0.08 -0.31 -0.42 0.59 0.08 0.25 -0.08 0.10 0.02 6 1 0.00 0.44 0.02 -0.02 -0.06 0.01 -0.39 0.07 -0.02 7 8 0.04 0.05 -0.00 -0.05 -0.11 0.04 -0.00 0.03 -0.00 8 1 0.03 0.10 -0.11 0.02 -0.04 -0.01 -0.19 -0.24 0.18 9 1 0.14 -0.02 0.01 -0.22 -0.05 -0.10 -0.32 0.25 -0.05 10 1 -0.07 0.05 -0.15 -0.16 -0.04 -0.05 0.26 -0.13 0.47 10 11 12 A A A Frequencies -- 1065.3587 1074.9633 1183.5181 Red. masses -- 1.9227 3.0751 1.1366 Frc consts -- 1.2858 2.0936 0.9380 IR Inten -- 21.5993 85.3832 12.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.14 0.13 0.26 -0.11 0.02 0.07 -0.02 2 6 0.09 -0.04 0.17 -0.08 -0.08 0.06 -0.06 -0.01 -0.04 3 16 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.01 4 1 -0.38 0.32 0.17 -0.29 0.27 0.15 0.07 -0.04 -0.02 5 1 0.18 -0.19 -0.15 0.09 -0.23 -0.21 0.03 -0.03 -0.02 6 1 0.04 0.36 0.14 -0.39 0.35 0.01 0.47 -0.17 -0.01 7 8 0.03 0.06 0.00 -0.06 -0.20 0.09 0.02 -0.01 0.01 8 1 -0.17 -0.20 0.16 0.11 0.01 -0.05 -0.26 -0.39 0.25 9 1 -0.31 0.23 -0.15 0.04 0.29 -0.09 0.28 0.41 -0.00 10 1 -0.12 -0.27 0.22 0.26 0.31 0.07 -0.32 -0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6431 1310.8284 1386.3122 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4268 7.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.10 0.03 -0.06 -0.04 -0.01 -0.09 -0.03 2 6 -0.05 -0.00 -0.04 -0.13 0.05 0.02 0.02 0.02 -0.02 3 16 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 4 1 -0.13 0.13 0.07 -0.04 0.04 0.02 -0.01 0.00 0.00 5 1 0.74 -0.21 0.06 0.51 -0.17 -0.03 0.09 -0.02 -0.05 6 1 -0.45 0.01 -0.06 0.62 -0.19 0.07 -0.20 -0.10 -0.03 7 8 0.01 0.02 -0.03 -0.02 -0.00 0.01 -0.04 0.01 0.05 8 1 -0.10 -0.13 0.08 0.13 0.20 -0.13 0.25 0.42 -0.26 9 1 0.08 -0.15 0.10 -0.18 -0.05 -0.04 0.48 0.55 -0.01 10 1 -0.20 -0.18 -0.06 0.32 0.18 0.12 -0.06 -0.24 0.15 16 17 18 A A A Frequencies -- 1412.0819 1455.1346 1496.6033 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8849 9.4525 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.01 0.01 -0.01 -0.01 -0.04 0.06 -0.05 2 6 0.01 0.02 -0.01 -0.04 -0.06 -0.05 -0.01 0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 5 1 0.12 0.03 0.08 0.06 0.22 0.67 -0.03 -0.00 -0.04 6 1 -0.10 0.04 -0.02 0.19 0.66 -0.07 0.03 -0.03 0.01 7 8 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 8 1 -0.18 -0.31 0.19 0.04 0.07 -0.04 -0.01 -0.00 -0.00 9 1 0.43 0.25 0.04 0.05 0.03 -0.00 0.45 -0.54 -0.02 10 1 0.45 0.58 0.02 -0.00 -0.07 0.05 0.06 -0.18 0.68 19 20 21 A A A Frequencies -- 2672.8883 3001.8459 3055.9728 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8852 IR Inten -- 0.7861 44.9381 4.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.07 -0.03 0.03 0.03 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.02 3 16 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.14 -0.64 0.76 0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.01 -0.00 0.01 0.06 -0.03 0.18 0.59 -0.26 6 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.02 0.51 7 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 -0.05 0.00 0.94 0.00 0.00 -0.18 10 1 -0.00 0.00 0.00 0.23 -0.21 -0.11 0.35 -0.32 -0.15 22 23 24 A A A Frequencies -- 3067.8431 3115.4329 3789.7433 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0312 6.3222 9.0180 IR Inten -- 33.5633 9.4945 27.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.04 0.00 0.02 0.03 -0.09 -0.00 0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.14 -0.44 0.19 -0.15 -0.48 0.19 0.00 0.00 -0.00 6 1 0.01 -0.01 -0.23 -0.03 0.06 0.83 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 8 1 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.62 0.70 0.36 9 1 0.00 0.00 -0.24 -0.00 0.00 0.11 0.00 0.00 -0.00 10 1 0.57 -0.51 -0.23 -0.05 0.04 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 -- 148.652036 534.215057 628.065812 X 0.999563 -0.020082 0.021706 Y 0.020267 0.999760 -0.008350 Z -0.021533 0.008786 0.999730 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14071 3.37830 2.87349 Zero-point vibrational energy 209361.9 (Joules/Mol) 50.03870 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.67 673.77 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.81 1885.99 1994.59 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.41 5452.60 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.362992D-23 -23.440102 -53.972830 Total V=0 0.173190D+14 13.238524 30.482827 Vib (Bot) 0.167646D-35 -35.775606 -82.376378 Vib (Bot) 1 0.158819D+01 0.200903 0.462596 Vib (Bot) 2 0.122240D+01 0.087213 0.200815 Vib (Bot) 3 0.712609D+00 -0.147149 -0.338823 Vib (Bot) 4 0.459761D+00 -0.337468 -0.777048 Vib (Bot) 5 0.360709D+00 -0.442843 -1.019684 Vib (V=0) 0.799870D+01 0.903020 2.079280 Vib (V=0) 1 0.216504D+01 0.335466 0.772438 Vib (V=0) 2 0.182070D+01 0.260239 0.599223 Vib (V=0) 3 0.137052D+01 0.136886 0.315193 Vib (V=0) 4 0.117925D+01 0.071606 0.164879 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ================================================== 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 = -0.891054 Inertia moments : X= 41.62681 , Y= 149.59545 , Z= 175.87634 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 -0.167250D-02 0.000000D+00 3 0.413319D-02 0.295443D-01 0.000000D+00 4 0.140458D-02 -0.327601D-01 -0.137458D-02 0.000000D+00 5 0.605069D-02 0.500865D-02 -0.259284D-01 -0.211079D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.267670D-02 0.393168D-02 0.000000D+00 7 0.138538D-01 0.135314D+00 -0.514120D+00 -0.358747D+00 0.354812D+00 8 -0.534607D-01 -0.909274D+00 -0.217801D+00 0.104708D+00 0.225064D-01 9 0.212679D+00 -0.909116D-01 0.154327D+00 0.167112D+00 -0.174533D+00 10 -0.325088D+00 0.507724D-01 0.176941D-01 0.594119D-01 -0.592783D+00 11 -0.146737D+00 0.222110D+00 -0.125335D-01 0.235579D-01 -0.331993D-01 12 0.116944D+00 -0.101969D-01 -0.488902D-02 0.000000D+00 0.137549D+00 13 0.277134D+00 0.939732D-01 -0.406641D-01 0.850054D-01 -0.334294D+00 14 0.939686D-01 0.104580D+00 -0.950153D-01 0.259250D+00 0.294775D-01 15 -0.144639D+00 0.118874D+00 -0.793016D-01 0.363575D+00 0.271509D+00 16 0.187607D+00 -0.842406D-02 -0.169401D+00 -0.731897D-01 -0.331614D+00 17 -0.377497D-01 0.274184D-01 -0.152875D+00 0.113673D+00 0.650708D-01 18 -0.831851D-01 -0.135650D+00 0.392915D+00 -0.494171D+00 0.551723D-01 19 0.512329D-01 -0.449664D-01 -0.911978D-01 -0.372783D-02 -0.111522D+00 20 0.122661D+00 -0.734447D-01 0.258414D+00 -0.276447D+00 0.429035D-01 21 0.451052D+00 -0.647090D-02 0.869974D-02 -0.621862D-01 -0.620092D-01 22 -0.100161D+00 -0.548500D-01 0.281349D-01 -0.216147D+00 -0.191708D+00 23 0.190427D+00 0.272188D-01 -0.443881D-01 0.172724D+00 0.619055D-01 24 0.000000D+00 -0.158326D-01 -0.106734D-01 -0.998051D-01 -0.133978D+00 6 7 8 9 10 6 0.000000D+00 7 -0.339291D-02 0.000000D+00 8 0.160988D-01 0.279947D-01 0.000000D+00 9 -0.487252D-02 -0.380452D+00 -0.180280D-01 0.000000D+00 10 -0.225423D-02 0.750913D-01 0.649770D-02 0.657510D-01 0.000000D+00 11 -0.325879D-01 -0.162153D+00 0.112470D+00 0.901753D-01 -0.540177D-01 12 -0.130773D+00 0.112074D+00 0.121557D+00 -0.292732D-01 -0.361720D-01 13 0.462706D-01 0.224248D+00 0.440692D-01 -0.364757D-01 0.806872D-01 14 0.177714D+00 0.549994D-01 -0.516524D-01 0.199003D-02 -0.123037D+00 15 0.262899D+00 -0.541484D-01 -0.575395D-01 -0.151472D+00 -0.233632D-02 16 0.229887D+00 -0.220464D-01 -0.292987D-01 0.213956D+00 -0.575345D-01 17 0.289233D+00 0.370133D-01 0.638724D-01 -0.336301D-02 0.129223D+00 18 0.342045D+00 -0.208840D-02 0.631199D-01 -0.328190D-01 -0.282424D-01 19 0.530029D-01 -0.643281D-01 -0.280063D-01 0.521408D-01 -0.106862D+00 20 -0.998701D-02 -0.961802D-02 0.113765D-01 -0.325017D-01 0.562568D-01 21 0.261921D+00 -0.832261D-02 0.520065D-01 -0.179369D+00 0.271290D+00 22 -0.188466D+00 -0.403189D-01 -0.520507D-01 0.162890D+00 -0.164988D+00 23 -0.553146D+00 -0.110315D-01 0.198557D-01 -0.112466D+00 0.108125D+00 24 -0.390475D+00 0.231438D-01 -0.488707D-02 0.510785D-01 0.282461D-01 11 12 13 14 15 11 0.000000D+00 12 -0.886492D-01 0.000000D+00 13 0.792652D-01 -0.125014D+00 0.000000D+00 14 -0.135492D+00 0.175404D+00 0.559929D-01 0.000000D+00 15 -0.138284D+00 -0.786693D-01 0.244366D+00 -0.279176D+00 0.000000D+00 16 0.649023D-01 0.410519D-02 -0.136726D+00 0.660420D-01 0.204022D+00 17 0.384569D-01 -0.554698D-01 -0.322303D-01 0.146967D+00 -0.168205D-01 18 0.288781D-01 0.110569D+00 0.283730D-01 0.139282D-01 -0.107723D+00 19 0.585389D-01 -0.731382D-01 -0.155015D+00 -0.110809D+00 -0.241490D+00 20 -0.519574D-01 0.123773D+00 0.108940D+00 -0.189298D+00 0.241659D+00 21 0.149288D+00 -0.144378D+00 -0.274335D+00 -0.139017D+00 0.144070D+00 22 -0.166124D-01 -0.377012D-01 0.122059D+00 -0.401557D+00 0.276488D-01 23 0.440470D-01 -0.234480D-01 -0.154882D+00 0.741411D-01 -0.533250D-01 24 0.344350D-01 -0.764390D-01 0.472528D-01 -0.269453D+00 0.116019D+00 16 17 18 19 20 16 0.000000D+00 17 0.879485D-01 0.000000D+00 18 0.328060D-01 0.799290D-01 0.000000D+00 19 -0.147636D+00 -0.659630D-01 0.117184D+00 0.000000D+00 20 -0.286060D-01 0.605913D-01 -0.432868D-01 -0.408801D-02 0.000000D+00 21 -0.179793D+00 0.751046D-01 0.898667D-01 0.210684D-02 -0.101567D+00 22 -0.158816D+00 0.504175D-01 0.346517D-01 0.266386D+00 -0.157704D+00 23 -0.240229D-01 -0.277208D-01 -0.788572D-01 -0.259933D+00 0.117357D+00 24 -0.855012D-01 0.949673D-01 -0.668214D-01 0.175243D+00 -0.129718D+00 21 22 23 24 21 0.000000D+00 22 -0.106059D-01 0.000000D+00 23 0.107776D-01 -0.363189D-01 0.000000D+00 24 -0.656679D-01 0.115881D+00 -0.113118D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.114276D-02 0.000000D+00 3 0.000000D+00 -0.481966D-02 0.000000D+00 4 0.000000D+00 0.122951D-01 0.460803D-02 0.000000D+00 5 0.349074D-02 0.203429D-02 -0.284890D-01 -0.111344D-01 0.000000D+00 6 -0.223674D-02 -0.327498D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 0.590188D-02 0.101984D+00 -0.527151D+00 -0.303692D+00 0.259960D+00 8 -0.124211D-01 0.293069D+00 0.216850D-01 -0.617027D-01 0.544894D-02 9 0.425424D-01 0.127847D-01 -0.180554D+00 -0.251889D+00 0.395262D+00 10 -0.749680D-01 -0.104325D+00 -0.128246D+00 -0.241106D+00 0.387573D+00 11 -0.290400D-01 0.609244D+00 -0.140793D+00 0.142868D+00 -0.272242D+00 12 0.244238D-01 -0.155154D+00 0.337102D+00 -0.315338D+00 0.971620D-01 13 0.411933D-01 0.428356D+00 -0.769587D-01 0.222925D+00 0.235372D+00 14 0.131787D-01 0.143182D+00 0.251738D-01 0.118717D+00 0.705999D-01 15 -0.202352D-01 0.551952D-01 0.112506D+00 0.505760D-01 0.198573D+00 16 0.433260D-01 -0.220761D+00 -0.109138D+00 -0.227740D+00 -0.436630D+00 17 -0.127276D-02 -0.325668D-01 0.115378D+00 -0.163978D+00 -0.870896D-01 18 -0.609659D-01 0.254533D-01 -0.202625D-02 0.961628D-01 0.175241D+00 19 0.384505D-01 -0.463554D-01 -0.759949D-01 -0.975502D-01 -0.227129D+00 20 0.104293D+00 0.503942D-01 -0.323615D-01 0.155906D+00 0.171349D+00 21 0.639472D+00 0.179572D-01 -0.278237D-01 0.389247D-02 -0.440912D-01 22 -0.102927D+00 0.423685D-01 -0.143954D+00 0.263283D-01 -0.229090D+00 23 0.221309D+00 -0.258315D-02 0.530300D-01 -0.123355D-01 0.959022D-01 24 0.965685D-01 0.284651D-01 -0.520013D-01 0.680705D-02 -0.943965D-01 6 7 8 9 10 6 0.000000D+00 7 0.659434D-02 0.000000D+00 8 -0.398844D-02 0.113970D-02 0.000000D+00 9 -0.497906D-02 0.303303D+00 0.906796D-01 0.000000D+00 10 -0.442551D-02 -0.599988D-01 0.561854D-01 -0.807595D-01 0.000000D+00 11 -0.315701D-01 0.146105D+00 0.328463D+00 -0.250026D-01 0.462963D-01 12 -0.848377D-01 -0.156142D+00 0.451250D+00 0.169612D+00 -0.948689D-01 13 0.401513D-01 -0.219563D+00 -0.434686D-02 -0.117296D-01 -0.184259D-01 14 0.116746D+00 -0.414427D-01 -0.109469D+00 0.599417D-01 -0.347002D-01 15 0.190072D+00 0.256083D-01 -0.106369D+00 0.172408D+00 -0.558927D-01 16 0.191254D+00 0.690628D-01 0.263681D-01 -0.173066D+00 0.573146D-01 17 0.250341D+00 -0.335588D-01 0.198626D+00 -0.905577D-01 -0.441930D-01 18 0.334435D+00 -0.308436D-01 0.121481D+00 0.911228D-01 0.655019D-01 19 0.872491D-01 0.826082D-01 -0.397720D-02 -0.732752D-01 0.000000D+00 20 0.171436D-02 -0.476685D-02 -0.628192D-01 0.173489D+00 -0.171442D+00 21 -0.166885D+00 0.135662D-01 -0.476257D-01 0.212466D+00 -0.326893D+00 22 0.730584D-01 0.324919D-01 -0.461582D-01 -0.580812D-01 0.189665D-01 23 0.481382D+00 0.229352D-01 -0.289740D-01 0.917661D-01 -0.148647D+00 24 0.202458D+00 -0.440132D-01 -0.192713D-02 0.425936D-01 -0.119093D-01 11 12 13 14 15 11 0.000000D+00 12 -0.134407D+00 0.000000D+00 13 -0.519776D-01 0.515316D-01 0.000000D+00 14 -0.625125D-01 -0.253165D+00 -0.553934D-01 0.000000D+00 15 -0.177350D+00 -0.124611D+00 -0.125434D+00 0.250222D+00 0.000000D+00 16 -0.150966D+00 0.191613D+00 0.151910D+00 0.115001D+00 0.185102D+00 17 -0.140504D-01 -0.187495D+00 -0.364650D-01 -0.118521D+00 -0.112241D+00 18 0.269635D+00 0.263359D+00 0.174604D-01 -0.101003D+00 0.700939D-01 19 -0.945642D-01 -0.111751D-01 0.000000D+00 0.484722D-01 -0.230269D+00 20 0.107825D+00 0.301594D+00 -0.904541D-01 0.145230D+00 -0.119565D+00 21 -0.160800D+00 0.709515D-01 0.353885D+00 0.174140D+00 -0.142834D+00 22 0.199164D-01 -0.158791D-01 -0.158727D-01 0.167295D+00 -0.366472D+00 23 -0.403208D-01 0.105594D+00 0.302397D-01 -0.919841D-01 -0.848939D-01 24 -0.416792D-01 0.635168D-01 0.919606D-01 -0.102465D+00 -0.306376D+00 16 17 18 19 20 16 0.000000D+00 17 0.956805D-01 0.000000D+00 18 0.932662D-02 0.106754D+00 0.000000D+00 19 -0.716278D-01 0.102192D+00 -0.613634D-01 0.000000D+00 20 -0.418433D-01 -0.895486D-01 0.152806D+00 -0.185681D+00 0.000000D+00 21 0.222868D+00 0.157195D+00 0.704266D-01 0.680873D-01 -0.281080D-02 22 -0.325694D+00 0.335360D+00 -0.203072D-01 0.931770D-01 -0.105611D+00 23 0.000000D+00 -0.479119D+00 -0.285691D+00 -0.831134D-01 0.306024D-01 24 -0.176290D+00 0.191099D-01 -0.160479D+00 -0.732894D-01 -0.161914D+00 21 22 23 24 21 0.000000D+00 22 0.329736D-01 0.000000D+00 23 -0.660877D-01 0.167725D+00 0.000000D+00 24 0.112193D+00 -0.288955D+00 -0.445176D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.168819D-02 0.000000D+00 3 0.668372D-02 0.306426D-02 0.000000D+00 4 0.455850D-02 0.000000D+00 -0.391270D-02 0.000000D+00 5 -0.122992D-02 -0.202927D-02 -0.698548D-02 0.248001D-02 0.000000D+00 6 0.107074D-02 -0.240984D-02 -0.104030D-02 0.175633D-02 0.000000D+00 7 0.134038D-01 -0.168773D-02 -0.880654D-01 -0.375593D-01 -0.459618D-02 8 -0.699169D-01 -0.266496D-01 -0.211660D-01 -0.480993D-01 -0.139209D-01 9 0.285311D+00 0.000000D+00 0.603568D+00 0.296853D+00 0.208694D+00 10 -0.418599D+00 0.556164D-01 -0.761942D-01 -0.102180D+00 -0.732734D-01 11 -0.193477D+00 0.231769D+00 0.508607D+00 -0.216432D+00 0.694524D-01 12 0.148860D+00 0.392633D+00 0.143788D+00 -0.559286D+00 -0.113654D+00 13 0.396745D+00 0.498400D-01 -0.304816D+00 -0.279514D+00 -0.163116D+00 14 0.135167D+00 -0.542243D-01 -0.102911D+00 0.422080D-01 -0.125748D-01 15 -0.214383D+00 -0.444226D-01 0.305251D-01 0.111360D+00 0.463490D-01 16 0.242356D+00 0.958872D-02 0.249844D-01 0.277898D-01 0.275100D-02 17 -0.618021D-01 0.157235D+00 0.603414D-01 -0.207453D+00 -0.407285D-01 18 -0.235512D-01 0.746347D-01 0.917115D-01 -0.125012D+00 -0.829787D-02 19 0.155443D-01 -0.972845D-02 0.961620D-01 0.734860D-01 0.387312D-01 20 0.273539D-02 -0.414995D-01 -0.228394D-01 0.185001D-01 0.119644D-01 21 -0.462795D+00 0.723846D-02 0.713822D-02 -0.173798D-01 -0.734807D-02 22 0.268219D-01 -0.233094D-01 0.255376D-01 0.306414D-01 0.104154D-01 23 -0.103620D+00 -0.743833D-02 0.122601D-01 0.382679D-01 0.156550D-01 24 -0.185234D+00 0.169926D-01 -0.491360D-01 -0.594149D-01 -0.367998D-01 6 7 8 9 10 6 0.000000D+00 7 0.581010D-02 0.000000D+00 8 0.000000D+00 0.568946D-01 0.000000D+00 9 -0.722970D-02 0.484781D+00 0.401649D-01 0.000000D+00 10 -0.612978D-02 0.459002D+00 0.908672D-01 0.147939D+00 0.000000D+00 11 -0.313356D-01 -0.169864D-01 -0.558071D+00 0.191590D-01 0.252984D+00 12 -0.104540D+00 -0.803391D-01 0.599623D-01 -0.337485D-01 -0.147341D+00 13 0.474657D-01 0.204642D+00 -0.342183D+00 0.416887D-01 0.884046D-01 14 0.134063D+00 -0.174106D-01 -0.199418D+00 0.190121D+00 -0.126645D+00 15 0.209814D+00 -0.113998D-01 -0.388678D-01 -0.901692D-01 -0.258886D-01 16 0.199177D+00 -0.761044D-01 0.209574D+00 0.141212D+00 0.390890D+00 17 0.260130D+00 -0.102700D+00 -0.288844D-01 -0.945766D-01 0.259023D-01 18 0.342320D+00 0.794511D-01 0.114380D-01 -0.533276D-01 -0.245471D+00 19 0.814333D-01 -0.201409D-01 0.785701D-01 0.488681D-02 0.136346D+00 20 0.000000D+00 0.912632D-01 -0.289581D-01 -0.109727D+00 -0.522184D-01 21 -0.943620D-01 0.121925D-01 -0.413176D-01 0.134014D+00 -0.158189D+00 22 0.277801D-01 -0.457048D-02 0.246744D-02 -0.356761D-01 0.180968D+00 23 0.307757D+00 0.368084D-01 0.943597D-02 0.211675D-01 -0.766827D-01 24 0.101841D+00 -0.177955D-01 -0.552093D-01 0.860280D-01 -0.236577D-02 11 12 13 14 15 11 0.000000D+00 12 -0.492574D-02 0.000000D+00 13 -0.221560D-01 0.135558D+00 0.000000D+00 14 -0.217155D+00 0.817521D-01 -0.558448D-01 0.000000D+00 15 0.397974D-01 0.184257D+00 -0.360486D+00 0.104734D+00 0.000000D+00 16 -0.121828D+00 -0.514435D-02 0.736525D-01 0.313780D+00 -0.301874D+00 17 -0.980438D-01 0.733020D-01 0.390717D-01 -0.268886D+00 -0.773379D-01 18 0.231739D+00 -0.338186D+00 0.159752D+00 -0.167143D-01 0.199863D+00 19 0.489974D-01 0.105716D+00 0.146882D+00 -0.929897D-01 0.252881D-01 20 0.141561D+00 -0.108360D+00 -0.573908D-01 0.546498D+00 -0.216139D+00 21 -0.753139D-01 0.652290D-01 0.227804D+00 -0.856412D-01 -0.103791D+00 22 -0.326011D-02 -0.162841D+00 0.240590D+00 0.218399D-01 0.156932D+00 23 -0.686200D-01 0.129222D-01 -0.617022D-01 0.293823D+00 0.183168D+00 24 -0.586042D-01 -0.111358D+00 0.249751D+00 -0.193474D+00 0.191711D+00 16 17 18 19 20 16 0.000000D+00 17 -0.126815D+00 0.000000D+00 18 -0.387529D-01 -0.128416D+00 0.000000D+00 19 0.144236D+00 -0.425990D+00 0.220666D+00 0.000000D+00 20 -0.281803D+00 -0.527565D-01 -0.200494D-01 0.304404D+00 0.000000D+00 21 0.265330D-01 -0.170669D+00 -0.164712D+00 -0.738467D-01 0.999170D-02 22 0.251440D-01 -0.779641D-01 0.136020D+00 -0.501798D-01 -0.141580D+00 23 0.369515D+00 0.148188D+00 0.436541D+00 -0.644809D-01 -0.182275D+00 24 -0.211797D-01 0.409180D+00 0.281551D-02 0.307775D+00 0.410265D+00 21 22 23 24 21 0.000000D+00 22 0.489851D-01 0.000000D+00 23 0.339764D-01 -0.107525D+00 0.000000D+00 24 -0.520120D-01 -0.487688D-01 0.592633D-01 0.000000D+00 271 Coriolis couplings larger than .100D-02 along the X axis 268 Coriolis couplings larger than .100D-02 along the Y axis 271 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) -1.10699 -0.82451 -0.95578 -0.40992 0.47850 -1.60076 Q( 2) 0.58229 0.34595 1.37672 -0.01720 -0.48354 -0.81449 Q( 3) -1.76045 -0.50798 -1.19043 -0.47797 0.00270 -2.43672 Q( 4) 2.25082 -0.80176 1.12396 -0.00618 0.61164 0.24323 Q( 5) -2.45057 -0.30741 -2.50420 -0.25842 0.17015 -0.62423 Q( 6) 2.62489 -0.24438 1.54104 0.27364 1.29787 1.15384 Q( 7) -0.11704 0.00064 0.29622 0.86250 -1.05252 -0.66040 Q( 8) -0.31768 -0.03609 -0.56196 0.00910 -1.30934 0.23394 Q( 9) 2.24659 0.04963 -1.23406 0.26112 0.04418 1.86890 Q( 10) -1.82341 -0.92332 1.46678 1.88271 1.10323 -1.03695 Q( 11) -0.15428 -1.32135 -0.28784 -0.68161 -0.30802 -1.96014 Q( 12) -3.17125 -0.93901 -0.83458 2.18742 -0.77566 -1.40715 Q( 13) 0.97083 0.21216 -0.57654 -0.23386 2.10851 0.95879 Q( 14) -5.25029 0.87281 -0.55972 -2.09824 -1.57617 -2.97653 Q( 15) 0.39649 0.93619 -4.69211 1.20507 1.21414 0.76982 Q( 16) 2.08590 0.82283 -2.80235 0.79665 -0.37329 -0.69494 Q( 17) 5.20564 -3.33502 5.05115 -2.23783 0.76260 9.18934 Q( 18) -2.13956 3.53329 -0.26330 -0.52639 -0.23518 -2.68987 Q( 19) -6.79304 -3.72649 -9.46884 -1.42556 2.13622 -14.37830 Q( 20) 1.79889 -7.13550 -3.79591 0.38165 -1.72459 -1.01817 Q( 21) -1.13688 1.47469 3.29035 0.48008 0.68426 4.28255 Q( 22) -0.92688 -0.49976 13.34195 -1.05663 0.10423 15.70200 Q( 23) -1.28055 0.15258 7.06058 0.05894 -0.31398 2.74060 Q( 24) 2.74640 3.33229 -13.42587 -1.96057 -0.70445 -9.92395 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00018 -0.00001 -0.00001 Q( 2) -0.00044 -0.00002 -0.00001 Q( 3) -0.00026 -0.00002 -0.00002 Q( 4) -0.00031 -0.00002 -0.00001 Q( 5) -0.00038 -0.00003 -0.00000 Q( 6) -0.00039 -0.00002 -0.00001 Q( 7) -0.00115 -0.00006 -0.00018 Q( 8) 0.00030 -0.00010 -0.00011 Q( 9) 0.00083 0.00004 0.00008 Q( 10) 0.00013 0.00001 0.00005 Q( 11) 0.00002 0.00003 0.00011 Q( 12) -0.00029 0.00003 -0.00002 Q( 13) -0.00010 -0.00000 -0.00001 Q( 14) -0.00028 0.00001 -0.00005 Q( 15) 0.00015 -0.00002 0.00001 Q( 16) 0.00022 0.00002 0.00005 Q( 17) 0.00004 -0.00002 -0.00002 Q( 18) 0.00021 0.00001 -0.00000 Q( 19) -0.00042 -0.00002 -0.00000 Q( 20) -0.00016 -0.00002 0.00003 Q( 21) 0.00069 0.00006 0.00002 Q( 22) 0.00072 -0.00007 -0.00006 Q( 23) 0.00084 0.00009 0.00008 Q( 24) 0.00073 -0.00012 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -5.25795 -0.31460 -0.42530 Q( 2) -13.15648 -0.72075 -0.16662 Q( 3) -7.72715 -0.55356 -0.56163 Q( 4) -9.21666 -0.50503 -0.42584 Q( 5) -11.47223 -0.87489 -0.07213 Q( 6) -11.67291 -0.54760 -0.29824 Q( 7) -34.55097 -1.79901 -5.49459 Q( 8) 8.94906 -3.08858 -3.20473 Q( 9) 24.85919 1.12154 2.32997 Q( 10) 3.79718 0.28181 1.45842 Q( 11) 0.48016 0.84776 3.15618 Q( 12) -8.82165 0.87502 -0.46405 Q( 13) -3.13308 -0.06192 -0.33735 Q( 14) -8.39981 0.21779 -1.57175 Q( 15) 4.53192 -0.66044 0.24281 Q( 16) 6.62009 0.65427 1.44445 Q( 17) 1.06944 -0.48073 -0.51907 Q( 18) 6.15061 0.16494 -0.06134 Q( 19) -12.44794 -0.73157 -0.12119 Q( 20) -4.81878 -0.70900 0.76566 Q( 21) 20.67110 1.91160 0.62313 Q( 22) 21.49603 -2.04414 -1.72812 Q( 23) 25.19583 2.60934 2.33171 Q( 24) 21.92928 -3.53758 1.20769 ================================================== 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 -0.4764348349D-05 -0.1428315702D+00 TauP bbaa 0.3047625415D-06 0.9136551143D-02 TauP bbbb -0.5967664516D-06 -0.1789060814D-01 TauP ccaa 0.4116925523D-06 0.1234223222D-01 TauP ccbb -0.3398279567D-06 -0.1018778584D-01 TauP cccc -0.2073445742D-06 -0.6216033956D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538237 | [2B-A-C]/[A-C] Delta : 0.0544730881 | [B-C]/[A-C] Sigma : 35.7143743907 | [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 : 0.1005138782D-06 0.3013330262D-02 DELTA K : 0.1486271628D-05 0.4455730246D-01 DELTA JK : -0.3956984190D-06 -0.1186274017D-01 delta J : 0.2433886734D-07 0.7296608863D-03 delta K : 0.2668296641D-06 0.7999352088D-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 0.404970483 0.404970452 12140.70872 b 0.112688113 0.112688684 3378.32176 c 0.095849329 0.095848789 2873.47440 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662465596D-07 0.2896734311D-02 DJK -0.3723630854D-06 -0.1116316446D-01 DK 0.1466825517D-05 0.4397432271D-01 dJ 0.2433886734D-07 0.7296608863D-03 R5 0.5486307995D-08 0.1644753759D-03 R6 -0.1944611133D-08 -0.5829797513D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9677827220D-07 0.2901339610D-02 D JK : -0.3732847828D-06 -0.1119079626D-01 D K : 0.1467593598D-05 0.4399734920D-01 d 1 : -0.2433886734D-07 -0.7296608863D-03 d 2 : -0.1867803011D-08 -0.5599532558D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404970483 0.404970471 12140.70928 b 0.112688113 0.112688143 3378.30554 c 0.095849329 0.095849315 2873.49018 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1491916129D-06 0.4472652034D-02 DJK -0.4507644966D-06 -0.1351357964D-01 DK 0.1492659971D-05 0.4474882016D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662465596D-07 0.2896734311D-02 DJK -0.3723630854D-06 -0.1116316446D-01 DK 0.1466825517D-05 0.4397432271D-01 dJ 0.2433886734D-07 0.7296608863D-03 R5 0.5486307995D-08 0.1644753759D-03 R6 -0.1944611133D-08 -0.5829797513D-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 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512511 11 0.045925 0.046090 0.573236 12 0.048719 0.048971 0.645118 13 0.050865 0.051203 0.703194 14 0.056002 0.056631 0.852389 15 0.056506 0.057172 0.867828 16 0.063650 0.064990 1.101107 17 0.066714 0.068451 1.209681 18 0.079363 0.083553 1.711880 19 0.092834 0.101329 2.342368 20 0.128552 0.158513 4.491527 21 0.154208 0.209491 6.463215 22 0.222093 0.386674 13.406221 23 0.364581 0.963008 36.126510 24 0.468795 1.561122 59.731287 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040917 0.046919 Y(1) (Angs) 0.034298 0.042646 Z(1) (Angs) 0.037448 0.048799 X(2) (Angs) 0.036432 0.038623 Y(2) (Angs) 0.046208 0.063113 Z(2) (Angs) 0.037500 0.048145 X(3) (Angs) 0.035352 0.056274 Y(3) (Angs) 0.019403 0.031604 Z(3) (Angs) 0.012380 0.017842 X(4) (Angs) 0.224438 0.339540 Y(4) (Angs) 0.182166 0.277024 Z(4) (Angs) 0.187043 0.296755 X(5) (Angs) 0.116475 0.118728 Y(5) (Angs) 0.093646 0.097691 Z(5) (Angs) 0.137198 0.169217 X(6) (Angs) 0.124661 0.133252 Y(6) (Angs) 0.146535 0.181113 Z(6) (Angs) 0.080137 0.086866 X(7) (Angs) 0.059029 0.097866 Y(7) (Angs) 0.027870 0.035571 Z(7) (Angs) 0.027426 0.041655 X(8) (Angs) 0.173740 0.251764 Y(8) (Angs) 0.103498 0.116487 Z(8) (Angs) 0.184122 0.234474 X(9) (Angs) 0.141401 0.167778 Y(9) (Angs) 0.128356 0.158578 Z(9) (Angs) 0.080247 0.085444 X(10) (Angs) 0.101956 0.105789 Y(10) (Angs) 0.099869 0.103657 Z(10) (Angs) 0.144480 0.187437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000069 -0.000000363 0.000000497 2 6 0.000000338 0.000000257 0.000000127 3 16 -0.000000250 -0.000000024 -0.000001230 4 1 0.000000386 0.000000631 -0.000001736 5 1 -0.000000014 -0.000000172 0.000000624 6 1 0.000000722 0.000000828 0.000000252 7 8 -0.000000173 0.000000183 0.000000055 8 1 -0.000000214 -0.000000222 -0.000000685 9 1 -0.000000790 -0.000000982 0.000000595 10 1 0.000000065 -0.000000135 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000639 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 167.0287359952 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000086 -0.000132 -0.000086 Rot= 1.000000 -0.000040 0.000009 0.000019 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) = -553.314778899 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.28486323D+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= 4.23D+01 1.79D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13154 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03393 -0.80437 Alpha occ. eigenvalues -- -0.71204 -0.61815 -0.52562 -0.47287 -0.46446 Alpha occ. eigenvalues -- -0.42396 -0.39020 -0.36001 -0.33197 -0.29417 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00041 0.01818 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06381 0.06833 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09991 0.10389 0.12723 0.13992 0.15784 Alpha virt. eigenvalues -- 0.16364 0.16859 0.18925 0.20680 0.22169 Alpha virt. eigenvalues -- 0.24055 0.24804 0.25883 0.27509 0.29666 Alpha virt. eigenvalues -- 0.31036 0.31945 0.33485 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40800 0.42183 0.43530 0.45175 0.49257 Alpha virt. eigenvalues -- 0.50509 0.53400 0.55278 0.58170 0.60576 Alpha virt. eigenvalues -- 0.63177 0.64243 0.66641 0.69528 0.70339 Alpha virt. eigenvalues -- 0.76206 0.78381 0.81889 0.85733 0.89459 Alpha virt. eigenvalues -- 0.94317 0.97416 1.01822 1.05521 1.06152 Alpha virt. eigenvalues -- 1.10690 1.15970 1.22421 1.24549 1.30303 Alpha virt. eigenvalues -- 1.31065 1.37253 1.43786 1.47464 1.51615 Alpha virt. eigenvalues -- 1.52235 1.60401 1.66683 1.69727 1.73428 Alpha virt. eigenvalues -- 1.74423 1.78176 1.80969 1.86430 1.92442 Alpha virt. eigenvalues -- 1.98538 2.02452 2.05975 2.11444 2.13387 Alpha virt. eigenvalues -- 2.17037 2.20001 2.22816 2.24808 2.26361 Alpha virt. eigenvalues -- 2.30523 2.31820 2.33572 2.39392 2.42961 Alpha virt. eigenvalues -- 2.46363 2.53120 2.61187 2.70580 2.72323 Alpha virt. eigenvalues -- 2.75045 2.77422 2.79691 2.95681 3.13581 Alpha virt. eigenvalues -- 3.21358 3.24955 3.29777 3.34486 3.38996 Alpha virt. eigenvalues -- 3.41894 3.46782 3.50993 3.53810 3.55002 Alpha virt. eigenvalues -- 3.74888 3.90298 4.18940 4.21307 4.39568 Alpha virt. eigenvalues -- 5.04228 5.39106 5.74928 6.87494 6.97219 Alpha virt. eigenvalues -- 7.02100 7.14937 7.31271 7.90538 17.32892 Alpha virt. eigenvalues -- 17.37596 17.55471 23.84430 23.93181 49.93412 Alpha virt. eigenvalues -- 189.06432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958219 0.210663 -0.002558 -0.024281 -0.057695 -0.022289 2 C 0.210663 5.162875 0.075395 0.012818 0.419273 0.396551 3 S -0.002558 0.075395 15.908316 0.283810 -0.034435 -0.040226 4 H -0.024281 0.012818 0.283810 0.634366 0.004504 -0.010754 5 H -0.057695 0.419273 -0.034435 0.004504 0.558185 -0.027743 6 H -0.022289 0.396551 -0.040226 -0.010754 -0.027743 0.564756 7 O 0.188223 0.006313 -0.029849 0.001136 0.007130 -0.005704 8 H -0.010017 -0.028769 0.031251 -0.000161 0.000395 0.000145 9 H 0.407626 -0.022757 -0.013869 0.000040 -0.004247 0.006783 10 H 0.413502 -0.046530 0.015239 -0.000213 -0.000044 -0.006876 7 8 9 10 1 C 0.188223 -0.010017 0.407626 0.413502 2 C 0.006313 -0.028769 -0.022757 -0.046530 3 S -0.029849 0.031251 -0.013869 0.015239 4 H 0.001136 -0.000161 0.000040 -0.000213 5 H 0.007130 0.000395 -0.004247 -0.000044 6 H -0.005704 0.000145 0.006783 -0.006876 7 O 8.076788 0.273885 -0.041988 -0.053943 8 H 0.273885 0.472106 -0.010105 0.010678 9 H -0.041988 -0.010105 0.610513 -0.042541 10 H -0.053943 0.010678 -0.042541 0.598353 Mulliken charges: 1 1 C -0.061391 2 C -0.185830 3 S -0.193073 4 H 0.098735 5 H 0.134678 6 H 0.145357 7 O -0.421991 8 H 0.260594 9 H 0.110545 10 H 0.112376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161529 2 C 0.094205 3 S -0.094337 7 O -0.161397 APT charges: 1 1 C 0.438225 2 C 0.140843 3 S -0.146986 4 H 0.026445 5 H -0.013741 6 H -0.029521 7 O -0.598085 8 H 0.264592 9 H -0.049935 10 H -0.031837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356453 2 C 0.097581 3 S -0.120541 7 O -0.333494 Electronic spatial extent (au): = 444.7130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2520 Y= 0.8350 Z= 0.0133 Tot= 0.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9922 YY= -29.6377 ZZ= -32.8909 XY= -3.2227 XZ= 1.9597 YZ= -0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8186 YY= 4.5359 ZZ= 1.2827 XY= -3.2227 XZ= 1.9597 YZ= -0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= -5.8508 ZZZ= 1.9038 XYY= -0.7366 XXY= 2.9569 XXZ= -1.6781 XZZ= -1.4907 YZZ= 0.0264 YYZ= 0.3560 XYZ= -3.6533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3110 YYYY= -123.2421 ZZZZ= -65.5751 XXXY= -19.2514 XXXZ= -1.0611 YYYX= 5.8290 YYYZ= -2.4015 ZZZX= 2.1439 ZZZY= -1.2539 XXYY= -86.7779 XXZZ= -79.0812 YYZZ= -33.8861 XXYZ= -0.6770 YYXZ= 2.0039 ZZXY= 0.3078 N-N= 1.670287359952D+02 E-N=-1.643934722393D+03 KE= 5.521076911639D+02 Exact polarizability: 58.109 -3.469 50.933 0.410 0.529 44.556 Approx polarizability: 76.393 -6.007 75.709 -1.767 -1.067 66.640 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 -0.000002285 0.000005263 0.000005202 2 6 0.000000772 0.000010307 -0.000002940 3 16 -0.000027862 -0.000019174 0.000006322 4 1 0.000002072 0.000005919 0.000002189 5 1 0.000000224 0.000000179 -0.000001557 6 1 -0.000000097 0.000002248 -0.000000663 7 8 0.000025446 -0.000006864 -0.000010681 8 1 0.000002296 0.000002480 0.000001623 9 1 -0.000000398 0.000000680 0.000000314 10 1 -0.000000166 -0.000001038 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027862 RMS 0.000008633 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 167.0665293812 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000086 0.000132 0.000086 Rot= 1.000000 0.000040 -0.000009 -0.000019 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) = -553.314778910 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.28303132D+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= 4.23D+01 1.79D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13141 -10.22908 -10.21279 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03387 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52552 -0.47289 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39028 -0.35993 -0.33200 -0.29403 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01818 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04035 0.06387 0.06832 0.07139 0.08737 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12719 0.13979 0.15808 Alpha virt. eigenvalues -- 0.16369 0.16889 0.18923 0.20706 0.22174 Alpha virt. eigenvalues -- 0.24048 0.24799 0.25874 0.27509 0.29662 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33472 0.35828 0.37016 Alpha virt. eigenvalues -- 0.40832 0.42206 0.43514 0.45170 0.49272 Alpha virt. eigenvalues -- 0.50499 0.53393 0.55271 0.58205 0.60565 Alpha virt. eigenvalues -- 0.63166 0.64253 0.66649 0.69518 0.70316 Alpha virt. eigenvalues -- 0.76193 0.78396 0.81897 0.85725 0.89491 Alpha virt. eigenvalues -- 0.94317 0.97414 1.01827 1.05499 1.06130 Alpha virt. eigenvalues -- 1.10698 1.15990 1.22393 1.24517 1.30296 Alpha virt. eigenvalues -- 1.31082 1.37306 1.43824 1.47488 1.51623 Alpha virt. eigenvalues -- 1.52251 1.60403 1.66677 1.69705 1.73458 Alpha virt. eigenvalues -- 1.74423 1.78157 1.80946 1.86415 1.92385 Alpha virt. eigenvalues -- 1.98504 2.02472 2.06038 2.11422 2.13419 Alpha virt. eigenvalues -- 2.17085 2.19952 2.22857 2.24793 2.26373 Alpha virt. eigenvalues -- 2.30520 2.31863 2.33579 2.39367 2.42962 Alpha virt. eigenvalues -- 2.46335 2.53140 2.61220 2.70575 2.72337 Alpha virt. eigenvalues -- 2.75010 2.77477 2.79711 2.95703 3.13559 Alpha virt. eigenvalues -- 3.21371 3.24947 3.29807 3.34523 3.38969 Alpha virt. eigenvalues -- 3.41849 3.46794 3.50958 3.53815 3.55011 Alpha virt. eigenvalues -- 3.74905 3.90289 4.18918 4.21336 4.39565 Alpha virt. eigenvalues -- 5.04220 5.39155 5.74924 6.87500 6.97260 Alpha virt. eigenvalues -- 7.02104 7.14948 7.31280 7.90551 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55469 23.84429 23.93196 49.93425 Alpha virt. eigenvalues -- 189.06447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961953 0.208826 -0.004197 -0.024218 -0.058582 -0.022354 2 C 0.208826 5.163258 0.076440 0.012869 0.419991 0.396893 3 S -0.004197 0.076440 15.908821 0.283844 -0.034301 -0.040172 4 H -0.024218 0.012869 0.283844 0.634114 0.004478 -0.010814 5 H -0.058582 0.419991 -0.034301 0.004478 0.558191 -0.027782 6 H -0.022354 0.396893 -0.040172 -0.010814 -0.027782 0.564656 7 O 0.188308 0.006535 -0.030131 0.001071 0.007123 -0.005709 8 H -0.010412 -0.028722 0.031591 -0.000234 0.000401 0.000144 9 H 0.407115 -0.022306 -0.013808 0.000037 -0.004262 0.006782 10 H 0.413283 -0.046314 0.015292 -0.000216 0.000016 -0.006931 7 8 9 10 1 C 0.188308 -0.010412 0.407115 0.413283 2 C 0.006535 -0.028722 -0.022306 -0.046314 3 S -0.030131 0.031591 -0.013808 0.015292 4 H 0.001071 -0.000234 0.000037 -0.000216 5 H 0.007123 0.000401 -0.004262 0.000016 6 H -0.005709 0.000144 0.006782 -0.006931 7 O 8.076799 0.274060 -0.042150 -0.053930 8 H 0.274060 0.471771 -0.010010 0.010664 9 H -0.042150 -0.010010 0.610840 -0.042604 10 H -0.053930 0.010664 -0.042604 0.598388 Mulliken charges: 1 1 C -0.059721 2 C -0.187470 3 S -0.193380 4 H 0.099069 5 H 0.134727 6 H 0.145289 7 O -0.421977 8 H 0.260746 9 H 0.110366 10 H 0.112352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162997 2 C 0.092545 3 S -0.094311 7 O -0.161230 APT charges: 1 1 C 0.438007 2 C 0.141045 3 S -0.147017 4 H 0.026499 5 H -0.013817 6 H -0.029508 7 O -0.598382 8 H 0.265041 9 H -0.050186 10 H -0.031682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356139 2 C 0.097720 3 S -0.120518 7 O -0.333341 Electronic spatial extent (au): = 444.3456 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2600 Y= 0.8455 Z= 0.0212 Tot= 0.8849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9775 YY= -29.6694 ZZ= -32.8674 XY= -3.2433 XZ= 1.9607 YZ= -0.4594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8061 YY= 4.5021 ZZ= 1.3040 XY= -3.2433 XZ= 1.9607 YZ= -0.4594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5357 YYY= -5.8148 ZZZ= 1.8991 XYY= -0.7102 XXY= 2.9591 XXZ= -1.6272 XZZ= -1.4546 YZZ= 0.0173 YYZ= 0.3609 XYZ= -3.6467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5678 YYYY= -123.5066 ZZZZ= -65.5018 XXXY= -19.2169 XXXZ= -1.0743 YYYX= 5.8563 YYYZ= -2.4171 ZZZX= 2.1044 ZZZY= -1.2763 XXYY= -86.7916 XXZZ= -78.9179 YYZZ= -33.8982 XXYZ= -0.7003 YYXZ= 1.9786 ZZXY= 0.3112 N-N= 1.670665293812D+02 E-N=-1.644010170693D+03 KE= 5.521079042123D+02 Exact polarizability: 58.105 -3.471 50.934 0.413 0.523 44.542 Approx polarizability: 76.395 -6.017 75.693 -1.753 -1.075 66.646 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 0.000001479 -0.000006561 -0.000006327 2 6 -0.000001123 -0.000009382 0.000002663 3 16 0.000026995 0.000014326 0.000002339 4 1 -0.000001471 0.000000137 -0.000004644 5 1 -0.000000330 -0.000000731 0.000000422 6 1 -0.000001311 -0.000000699 -0.000000159 7 8 -0.000022230 0.000005477 0.000008472 8 1 -0.000004692 0.000000318 0.000001352 9 1 0.000001771 -0.000002808 -0.000000567 10 1 0.000000913 -0.000000077 -0.000003551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026995 RMS 0.000007730 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 167.0565989579 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000157 -0.000051 -0.000167 Rot= 1.000000 -0.000069 -0.000007 0.000033 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) = -553.314778812 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 0.28517929D+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= 4.23D+01 1.79D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13153 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03394 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61813 -0.52562 -0.47291 -0.46447 Alpha occ. eigenvalues -- -0.42392 -0.39025 -0.35999 -0.33197 -0.29416 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01127 0.00038 0.01819 0.02816 0.03428 Alpha virt. eigenvalues -- 0.04044 0.06376 0.06832 0.07140 0.08746 Alpha virt. eigenvalues -- 0.09986 0.10389 0.12729 0.13996 0.15761 Alpha virt. eigenvalues -- 0.16360 0.16864 0.18932 0.20685 0.22169 Alpha virt. eigenvalues -- 0.24044 0.24805 0.25885 0.27512 0.29669 Alpha virt. eigenvalues -- 0.31037 0.31945 0.33482 0.35874 0.37017 Alpha virt. eigenvalues -- 0.40815 0.42175 0.43535 0.45173 0.49259 Alpha virt. eigenvalues -- 0.50507 0.53393 0.55267 0.58178 0.60572 Alpha virt. eigenvalues -- 0.63173 0.64244 0.66631 0.69534 0.70335 Alpha virt. eigenvalues -- 0.76213 0.78389 0.81904 0.85711 0.89462 Alpha virt. eigenvalues -- 0.94349 0.97421 1.01810 1.05502 1.06138 Alpha virt. eigenvalues -- 1.10698 1.15961 1.22431 1.24558 1.30304 Alpha virt. eigenvalues -- 1.31078 1.37260 1.43782 1.47459 1.51664 Alpha virt. eigenvalues -- 1.52197 1.60414 1.66700 1.69732 1.73444 Alpha virt. eigenvalues -- 1.74417 1.78167 1.80956 1.86428 1.92433 Alpha virt. eigenvalues -- 1.98576 2.02472 2.05956 2.11425 2.13360 Alpha virt. eigenvalues -- 2.17041 2.19995 2.22823 2.24803 2.26359 Alpha virt. eigenvalues -- 2.30531 2.31827 2.33594 2.39381 2.42979 Alpha virt. eigenvalues -- 2.46333 2.53116 2.61211 2.70582 2.72337 Alpha virt. eigenvalues -- 2.75043 2.77438 2.79667 2.95670 3.13561 Alpha virt. eigenvalues -- 3.21360 3.24959 3.29786 3.34498 3.38994 Alpha virt. eigenvalues -- 3.41889 3.46776 3.50964 3.53829 3.55005 Alpha virt. eigenvalues -- 3.74929 3.90284 4.18913 4.21338 4.39566 Alpha virt. eigenvalues -- 5.04232 5.39105 5.74926 6.87493 6.97222 Alpha virt. eigenvalues -- 7.02099 7.14931 7.31268 7.90544 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55470 23.84432 23.93182 49.93414 Alpha virt. eigenvalues -- 189.06441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956008 0.212301 -0.001828 -0.024304 -0.057250 -0.022426 2 C 0.212301 5.162398 0.074798 0.012612 0.418760 0.396576 3 S -0.001828 0.074798 15.907998 0.283900 -0.034320 -0.040314 4 H -0.024304 0.012612 0.283900 0.634371 0.004517 -0.010715 5 H -0.057250 0.418760 -0.034320 0.004517 0.558173 -0.027745 6 H -0.022426 0.396576 -0.040314 -0.010715 -0.027745 0.564891 7 O 0.188028 0.006239 -0.029979 0.001214 0.007138 -0.005628 8 H -0.009720 -0.029244 0.031363 -0.000150 0.000397 0.000158 9 H 0.407797 -0.022955 -0.013823 0.000043 -0.004283 0.006787 10 H 0.413742 -0.046805 0.015234 -0.000211 -0.000017 -0.006889 7 8 9 10 1 C 0.188028 -0.009720 0.407797 0.413742 2 C 0.006239 -0.029244 -0.022955 -0.046805 3 S -0.029979 0.031363 -0.013823 0.015234 4 H 0.001214 -0.000150 0.000043 -0.000211 5 H 0.007138 0.000397 -0.004283 -0.000017 6 H -0.005628 0.000158 0.006787 -0.006889 7 O 8.076982 0.273974 -0.041973 -0.053888 8 H 0.273974 0.472039 -0.010109 0.010672 9 H -0.041973 -0.010109 0.610543 -0.042540 10 H -0.053888 0.010672 -0.042540 0.598328 Mulliken charges: 1 1 C -0.062348 2 C -0.184681 3 S -0.193030 4 H 0.098724 5 H 0.134630 6 H 0.145305 7 O -0.422107 8 H 0.260621 9 H 0.110513 10 H 0.112374 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160539 2 C 0.095254 3 S -0.094306 7 O -0.161486 APT charges: 1 1 C 0.438167 2 C 0.140665 3 S -0.146900 4 H 0.026541 5 H -0.013621 6 H -0.029608 7 O -0.598140 8 H 0.264677 9 H -0.050005 10 H -0.031775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356387 2 C 0.097436 3 S -0.120360 7 O -0.333464 Electronic spatial extent (au): = 444.4400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= 0.8387 Z= 0.0095 Tot= 0.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9836 YY= -29.6371 ZZ= -32.8937 XY= -3.2212 XZ= 1.9511 YZ= -0.4487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8121 YY= 4.5344 ZZ= 1.2777 XY= -3.2212 XZ= 1.9511 YZ= -0.4487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5376 YYY= -5.8535 ZZZ= 1.9042 XYY= -0.7101 XXY= 2.9766 XXZ= -1.6859 XZZ= -1.5026 YZZ= 0.0282 YYZ= 0.3456 XYZ= -3.6557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7721 YYYY= -123.4094 ZZZZ= -65.5370 XXXY= -19.1410 XXXZ= -1.1408 YYYX= 5.8379 YYYZ= -2.3953 ZZZX= 2.1210 ZZZY= -1.2546 XXYY= -86.7527 XXZZ= -79.0008 YYZZ= -33.8906 XXYZ= -0.6636 YYXZ= 2.0000 ZZXY= 0.3300 N-N= 1.670565989579D+02 E-N=-1.643990524993D+03 KE= 5.521078608308D+02 Exact polarizability: 58.099 -3.470 50.939 0.414 0.531 44.558 Approx polarizability: 76.384 -5.997 75.728 -1.769 -1.065 66.643 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 0.000003162 -0.000003493 -0.000006663 2 6 -0.000003292 -0.000008068 0.000012215 3 16 0.000006263 -0.000008177 -0.000007402 4 1 0.000012980 0.000015966 0.000000618 5 1 -0.000000882 -0.000000260 0.000002818 6 1 -0.000001684 -0.000002471 0.000000367 7 8 -0.000018296 0.000004707 -0.000005075 8 1 -0.000001430 0.000003511 0.000007873 9 1 0.000002607 -0.000002077 -0.000000908 10 1 0.000000572 0.000000363 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018296 RMS 0.000006783 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 167.0384983325 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000157 0.000051 0.000167 Rot= 1.000000 0.000069 0.000007 -0.000033 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) = -553.314778851 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 0.28267741D+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= 4.24D+01 1.79D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13142 -10.22908 -10.21280 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03386 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61816 -0.52552 -0.47286 -0.46449 Alpha occ. eigenvalues -- -0.42400 -0.39023 -0.35995 -0.33199 -0.29404 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00040 0.01817 0.02816 0.03418 Alpha virt. eigenvalues -- 0.04035 0.06392 0.06833 0.07141 0.08737 Alpha virt. eigenvalues -- 0.10000 0.10387 0.12712 0.13974 0.15831 Alpha virt. eigenvalues -- 0.16373 0.16885 0.18916 0.20701 0.22174 Alpha virt. eigenvalues -- 0.24059 0.24799 0.25872 0.27506 0.29659 Alpha virt. eigenvalues -- 0.31023 0.31945 0.33475 0.35813 0.37019 Alpha virt. eigenvalues -- 0.40817 0.42214 0.43508 0.45172 0.49270 Alpha virt. eigenvalues -- 0.50501 0.53400 0.55281 0.58196 0.60569 Alpha virt. eigenvalues -- 0.63170 0.64252 0.66658 0.69511 0.70319 Alpha virt. eigenvalues -- 0.76185 0.78387 0.81883 0.85747 0.89488 Alpha virt. eigenvalues -- 0.94285 0.97409 1.01839 1.05518 1.06144 Alpha virt. eigenvalues -- 1.10690 1.16000 1.22383 1.24508 1.30295 Alpha virt. eigenvalues -- 1.31069 1.37299 1.43828 1.47492 1.51574 Alpha virt. eigenvalues -- 1.52290 1.60390 1.66661 1.69700 1.73442 Alpha virt. eigenvalues -- 1.74428 1.78166 1.80960 1.86417 1.92395 Alpha virt. eigenvalues -- 1.98466 2.02450 2.06058 2.11442 2.13446 Alpha virt. eigenvalues -- 2.17081 2.19959 2.22850 2.24798 2.26373 Alpha virt. eigenvalues -- 2.30512 2.31855 2.33556 2.39378 2.42944 Alpha virt. eigenvalues -- 2.46365 2.53144 2.61195 2.70572 2.72322 Alpha virt. eigenvalues -- 2.75011 2.77460 2.79735 2.95713 3.13579 Alpha virt. eigenvalues -- 3.21369 3.24944 3.29797 3.34511 3.38971 Alpha virt. eigenvalues -- 3.41854 3.46799 3.50986 3.53795 3.55007 Alpha virt. eigenvalues -- 3.74865 3.90303 4.18944 4.21305 4.39567 Alpha virt. eigenvalues -- 5.04217 5.39156 5.74924 6.87501 6.97257 Alpha virt. eigenvalues -- 7.02104 7.14954 7.31284 7.90543 17.32892 Alpha virt. eigenvalues -- 17.37595 17.55470 23.84427 23.93196 49.93422 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964313 0.207037 -0.004944 -0.024184 -0.059040 -0.022205 2 C 0.207037 5.163890 0.077055 0.013062 0.420516 0.396852 3 S -0.004944 0.077055 15.909144 0.283753 -0.034416 -0.040086 4 H -0.024184 0.013062 0.283753 0.634108 0.004465 -0.010852 5 H -0.059040 0.420516 -0.034416 0.004465 0.558207 -0.027783 6 H -0.022205 0.396852 -0.040086 -0.010852 -0.027783 0.564528 7 O 0.188517 0.006598 -0.030005 0.000993 0.007115 -0.005784 8 H -0.010717 -0.028242 0.031482 -0.000245 0.000399 0.000130 9 H 0.406945 -0.022109 -0.013854 0.000034 -0.004226 0.006778 10 H 0.413037 -0.046035 0.015297 -0.000218 -0.000010 -0.006918 7 8 9 10 1 C 0.188517 -0.010717 0.406945 0.413037 2 C 0.006598 -0.028242 -0.022109 -0.046035 3 S -0.030005 0.031482 -0.013854 0.015297 4 H 0.000993 -0.000245 0.000034 -0.000218 5 H 0.007115 0.000399 -0.004226 -0.000010 6 H -0.005784 0.000130 0.006778 -0.006918 7 O 8.076603 0.273968 -0.042165 -0.053985 8 H 0.273968 0.471842 -0.010006 0.010669 9 H -0.042165 -0.010006 0.610810 -0.042605 10 H -0.053985 0.010669 -0.042605 0.598414 Mulliken charges: 1 1 C -0.058759 2 C -0.188624 3 S -0.193427 4 H 0.099083 5 H 0.134774 6 H 0.145340 7 O -0.421856 8 H 0.260718 9 H 0.110397 10 H 0.112354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163992 2 C 0.091490 3 S -0.094344 7 O -0.161138 APT charges: 1 1 C 0.438065 2 C 0.141219 3 S -0.147111 4 H 0.026413 5 H -0.013938 6 H -0.029422 7 O -0.598322 8 H 0.264953 9 H -0.050116 10 H -0.031743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356207 2 C 0.097859 3 S -0.120698 7 O -0.333368 Electronic spatial extent (au): = 444.6187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2628 Y= 0.8419 Z= 0.0250 Tot= 0.8823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9859 YY= -29.6701 ZZ= -32.8646 XY= -3.2448 XZ= 1.9693 YZ= -0.4655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5034 ZZ= 1.3089 XY= -3.2448 XZ= 1.9693 YZ= -0.4655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5015 YYY= -5.8119 ZZZ= 1.8985 XYY= -0.7369 XXY= 2.9396 XXZ= -1.6192 XZZ= -1.4427 YZZ= 0.0154 YYZ= 0.3711 XYZ= -3.6442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1050 YYYY= -123.3399 ZZZZ= -65.5403 XXXY= -19.3272 XXXZ= -0.9941 YYYX= 5.8476 YYYZ= -2.4231 ZZZX= 2.1273 ZZZY= -1.2753 XXYY= -86.8173 XXZZ= -78.9983 YYZZ= -33.8938 XXYZ= -0.7135 YYXZ= 1.9824 ZZXY= 0.2891 N-N= 1.670384983325D+02 E-N=-1.643953989794D+03 KE= 5.521076860729D+02 Exact polarizability: 58.116 -3.471 50.928 0.410 0.521 44.541 Approx polarizability: 76.404 -6.027 75.674 -1.752 -1.077 66.644 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 -0.000003253 0.000002801 0.000005527 2 6 0.000003223 0.000010058 -0.000011597 3 16 -0.000009761 -0.000007828 0.000027756 4 1 -0.000009955 0.000000897 -0.000015048 5 1 0.000000433 -0.000000739 -0.000003697 6 1 0.000000030 0.000003940 -0.000001883 7 8 0.000025396 -0.000011123 0.000000954 8 1 -0.000004862 0.000002789 -0.000002743 9 1 -0.000001130 0.000000057 0.000000071 10 1 -0.000000120 -0.000000851 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027756 RMS 0.000008931 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 167.0818700676 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000039 -0.000089 -0.000007 Rot= 1.000000 -0.000011 0.000033 -0.000001 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) = -553.314778529 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.28322664D+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= 4.23D+01 1.79D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13146 -10.22908 -10.21276 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89524 -1.03391 -0.80442 Alpha occ. eigenvalues -- -0.71203 -0.61815 -0.52560 -0.47293 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39022 -0.35996 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01819 0.02818 0.03421 Alpha virt. eigenvalues -- 0.04039 0.06383 0.06834 0.07137 0.08741 Alpha virt. eigenvalues -- 0.09997 0.10387 0.12720 0.13991 0.15797 Alpha virt. eigenvalues -- 0.16371 0.16864 0.18923 0.20689 0.22167 Alpha virt. eigenvalues -- 0.24060 0.24803 0.25883 0.27508 0.29668 Alpha virt. eigenvalues -- 0.31031 0.31945 0.33470 0.35842 0.37018 Alpha virt. eigenvalues -- 0.40812 0.42191 0.43516 0.45171 0.49270 Alpha virt. eigenvalues -- 0.50522 0.53406 0.55276 0.58193 0.60567 Alpha virt. eigenvalues -- 0.63182 0.64260 0.66655 0.69521 0.70318 Alpha virt. eigenvalues -- 0.76199 0.78383 0.81887 0.85756 0.89492 Alpha virt. eigenvalues -- 0.94311 0.97412 1.01845 1.05536 1.06147 Alpha virt. eigenvalues -- 1.10694 1.15991 1.22371 1.24548 1.30301 Alpha virt. eigenvalues -- 1.31059 1.37286 1.43796 1.47469 1.51630 Alpha virt. eigenvalues -- 1.52232 1.60415 1.66665 1.69711 1.73451 Alpha virt. eigenvalues -- 1.74425 1.78215 1.80959 1.86417 1.92405 Alpha virt. eigenvalues -- 1.98516 2.02492 2.06007 2.11416 2.13428 Alpha virt. eigenvalues -- 2.17074 2.19996 2.22848 2.24796 2.26378 Alpha virt. eigenvalues -- 2.30509 2.31847 2.33582 2.39384 2.42987 Alpha virt. eigenvalues -- 2.46386 2.53116 2.61226 2.70592 2.72343 Alpha virt. eigenvalues -- 2.75044 2.77453 2.79718 2.95712 3.13612 Alpha virt. eigenvalues -- 3.21361 3.24970 3.29794 3.34520 3.38977 Alpha virt. eigenvalues -- 3.41871 3.46770 3.51002 3.53804 3.54996 Alpha virt. eigenvalues -- 3.74870 3.90298 4.18941 4.21295 4.39608 Alpha virt. eigenvalues -- 5.04237 5.39137 5.74927 6.87507 6.97244 Alpha virt. eigenvalues -- 7.02106 7.14942 7.31284 7.90567 17.32895 Alpha virt. eigenvalues -- 17.37596 17.55490 23.84440 23.93203 49.93424 Alpha virt. eigenvalues -- 189.06468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959519 0.209864 -0.003243 -0.024295 -0.058098 -0.022353 2 C 0.209864 5.163147 0.075770 0.012999 0.419703 0.396755 3 S -0.003243 0.075770 15.908706 0.283681 -0.034423 -0.040088 4 H -0.024295 0.012999 0.283681 0.634337 0.004494 -0.010787 5 H -0.058098 0.419703 -0.034423 0.004494 0.558127 -0.027768 6 H -0.022353 0.396755 -0.040088 -0.010787 -0.027768 0.564576 7 O 0.188478 0.006321 -0.030333 0.001116 0.007127 -0.005743 8 H -0.010328 -0.028711 0.031634 -0.000185 0.000403 0.000153 9 H 0.407520 -0.022634 -0.013920 0.000043 -0.004217 0.006778 10 H 0.413382 -0.046397 0.015269 -0.000215 -0.000032 -0.006862 7 8 9 10 1 C 0.188478 -0.010328 0.407520 0.413382 2 C 0.006321 -0.028711 -0.022634 -0.046397 3 S -0.030333 0.031634 -0.013920 0.015269 4 H 0.001116 -0.000185 0.000043 -0.000215 5 H 0.007127 0.000403 -0.004217 -0.000032 6 H -0.005743 0.000153 0.006778 -0.006862 7 O 8.076886 0.273885 -0.041986 -0.053923 8 H 0.273885 0.472108 -0.010077 0.010682 9 H -0.041986 -0.010077 0.610531 -0.042569 10 H -0.053923 0.010682 -0.042569 0.598325 Mulliken charges: 1 1 C -0.060446 2 C -0.186817 3 S -0.193053 4 H 0.098813 5 H 0.134684 6 H 0.145340 7 O -0.421828 8 H 0.260436 9 H 0.110531 10 H 0.112341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162426 2 C 0.093207 3 S -0.094240 7 O -0.161392 APT charges: 1 1 C 0.437895 2 C 0.140880 3 S -0.146967 4 H 0.026468 5 H -0.013753 6 H -0.029405 7 O -0.598237 8 H 0.264801 9 H -0.049918 10 H -0.031764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356212 2 C 0.097722 3 S -0.120498 7 O -0.333436 Electronic spatial extent (au): = 444.2566 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2566 Y= 0.8391 Z= 0.0176 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9870 YY= -29.6465 ZZ= -32.8849 XY= -3.2326 XZ= 1.9559 YZ= -0.4603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8142 YY= 4.5263 ZZ= 1.2879 XY= -3.2326 XZ= 1.9559 YZ= -0.4603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5323 YYY= -5.8304 ZZZ= 1.9028 XYY= -0.7124 XXY= 2.9677 XXZ= -1.6646 XZZ= -1.4761 YZZ= 0.0249 YYZ= 0.3675 XYZ= -3.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5326 YYYY= -123.3253 ZZZZ= -65.5895 XXXY= -19.2059 XXXZ= -1.0643 YYYX= 5.8298 YYYZ= -2.4256 ZZZX= 2.1276 ZZZY= -1.2644 XXYY= -86.7132 XXZZ= -78.9642 YYZZ= -33.9056 XXYZ= -0.6914 YYXZ= 1.9841 ZZXY= 0.3128 N-N= 1.670818700676D+02 E-N=-1.644041369267D+03 KE= 5.521084999791D+02 Exact polarizability: 58.096 -3.466 50.928 0.409 0.526 44.551 Approx polarizability: 76.386 -6.004 75.708 -1.768 -1.072 66.643 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 -0.000052465 0.000011066 0.000050418 2 6 0.000011362 -0.000004255 -0.000052262 3 16 0.000119508 -0.000005360 0.000038778 4 1 0.000007378 0.000008462 0.000009411 5 1 -0.000001251 -0.000003736 -0.000012431 6 1 0.000005313 0.000008572 -0.000006064 7 8 -0.000069211 -0.000022406 -0.000038311 8 1 -0.000007935 0.000000455 -0.000008697 9 1 -0.000013540 0.000008110 0.000005080 10 1 0.000000841 -0.000000908 0.000014078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119508 RMS 0.000032663 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 167.0134274678 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000039 0.000089 0.000007 Rot= 1.000000 0.000011 -0.000033 0.000001 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) = -553.314778510 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.28466223D+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= 4.24D+01 1.79D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13149 -10.22913 -10.21279 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03389 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61814 -0.52553 -0.47284 -0.46445 Alpha occ. eigenvalues -- -0.42396 -0.39026 -0.35998 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01817 0.02815 0.03425 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06831 0.07143 0.08742 Alpha virt. eigenvalues -- 0.09989 0.10389 0.12722 0.13980 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16883 0.18926 0.20697 0.22176 Alpha virt. eigenvalues -- 0.24043 0.24800 0.25873 0.27510 0.29659 Alpha virt. eigenvalues -- 0.31029 0.31945 0.33487 0.35845 0.37018 Alpha virt. eigenvalues -- 0.40819 0.42198 0.43527 0.45174 0.49259 Alpha virt. eigenvalues -- 0.50486 0.53387 0.55273 0.58182 0.60574 Alpha virt. eigenvalues -- 0.63161 0.64236 0.66635 0.69525 0.70336 Alpha virt. eigenvalues -- 0.76200 0.78394 0.81899 0.85702 0.89458 Alpha virt. eigenvalues -- 0.94323 0.97419 1.01804 1.05484 1.06135 Alpha virt. eigenvalues -- 1.10695 1.15970 1.22442 1.24518 1.30298 Alpha virt. eigenvalues -- 1.31087 1.37273 1.43814 1.47484 1.51609 Alpha virt. eigenvalues -- 1.52254 1.60389 1.66695 1.69721 1.73436 Alpha virt. eigenvalues -- 1.74419 1.78118 1.80957 1.86429 1.92422 Alpha virt. eigenvalues -- 1.98527 2.02432 2.06006 2.11451 2.13377 Alpha virt. eigenvalues -- 2.17047 2.19957 2.22825 2.24805 2.26356 Alpha virt. eigenvalues -- 2.30534 2.31835 2.33569 2.39374 2.42937 Alpha virt. eigenvalues -- 2.46311 2.53143 2.61180 2.70562 2.72318 Alpha virt. eigenvalues -- 2.75012 2.77446 2.79683 2.95673 3.13527 Alpha virt. eigenvalues -- 3.21369 3.24932 3.29789 3.34491 3.38989 Alpha virt. eigenvalues -- 3.41872 3.46805 3.50948 3.53821 3.55016 Alpha virt. eigenvalues -- 3.74923 3.90288 4.18915 4.21348 4.39525 Alpha virt. eigenvalues -- 5.04212 5.39124 5.74925 6.87488 6.97236 Alpha virt. eigenvalues -- 7.02097 7.14943 7.31268 7.90522 17.32888 Alpha virt. eigenvalues -- 17.37592 17.55451 23.84419 23.93174 49.93413 Alpha virt. eigenvalues -- 189.06412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960627 0.209654 -0.003507 -0.024206 -0.058179 -0.022292 2 C 0.209654 5.162957 0.076064 0.012692 0.419560 0.396691 3 S -0.003507 0.076064 15.908422 0.283972 -0.034314 -0.040310 4 H -0.024206 0.012692 0.283972 0.634146 0.004488 -0.010781 5 H -0.058179 0.419560 -0.034314 0.004488 0.558249 -0.027757 6 H -0.022292 0.396691 -0.040310 -0.010781 -0.027757 0.564835 7 O 0.188052 0.006526 -0.029646 0.001090 0.007126 -0.005670 8 H -0.010104 -0.028779 0.031210 -0.000209 0.000393 0.000136 9 H 0.407223 -0.022432 -0.013757 0.000034 -0.004292 0.006786 10 H 0.413400 -0.046445 0.015261 -0.000214 0.000004 -0.006945 7 8 9 10 1 C 0.188052 -0.010104 0.407223 0.413400 2 C 0.006526 -0.028779 -0.022432 -0.046445 3 S -0.029646 0.031210 -0.013757 0.015261 4 H 0.001090 -0.000209 0.000034 -0.000214 5 H 0.007126 0.000393 -0.004292 0.000004 6 H -0.005670 0.000136 0.006786 -0.006945 7 O 8.076704 0.274057 -0.042151 -0.053950 8 H 0.274057 0.471773 -0.010038 0.010659 9 H -0.042151 -0.010038 0.610823 -0.042575 10 H -0.053950 0.010659 -0.042575 0.598417 Mulliken charges: 1 1 C -0.060666 2 C -0.186487 3 S -0.193394 4 H 0.098988 5 H 0.134721 6 H 0.145307 7 O -0.422137 8 H 0.260901 9 H 0.110380 10 H 0.112387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162101 2 C 0.093541 3 S -0.094406 7 O -0.161236 APT charges: 1 1 C 0.438342 2 C 0.141008 3 S -0.147032 4 H 0.026471 5 H -0.013805 6 H -0.029625 7 O -0.598230 8 H 0.264831 9 H -0.050204 10 H -0.031756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356382 2 C 0.097578 3 S -0.120561 7 O -0.333400 Electronic spatial extent (au): = 444.8020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2554 Y= 0.8414 Z= 0.0169 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9828 YY= -29.6606 ZZ= -32.8735 XY= -3.2335 XZ= 1.9645 YZ= -0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8105 YY= 4.5116 ZZ= 1.2988 XY= -3.2335 XZ= 1.9645 YZ= -0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5071 YYY= -5.8352 ZZZ= 1.9000 XYY= -0.7345 XXY= 2.9483 XXZ= -1.6407 XZZ= -1.4692 YZZ= 0.0187 YYZ= 0.3494 XYZ= -3.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3465 YYYY= -123.4234 ZZZZ= -65.4876 XXXY= -19.2627 XXXZ= -1.0712 YYYX= 5.8554 YYYZ= -2.3930 ZZZX= 2.1206 ZZZY= -1.2658 XXYY= -86.8565 XXZZ= -79.0348 YYZZ= -33.8787 XXYZ= -0.6860 YYXZ= 1.9986 ZZXY= 0.3063 N-N= 1.670134274678D+02 E-N=-1.643903589816D+03 KE= 5.521070999772D+02 Exact polarizability: 58.118 -3.474 50.938 0.415 0.527 44.547 Approx polarizability: 76.402 -6.021 75.694 -1.753 -1.070 66.643 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 0.000050917 -0.000010700 -0.000052852 2 6 -0.000011998 0.000005990 0.000052724 3 16 -0.000118790 0.000004357 -0.000035041 4 1 -0.000007938 -0.000006104 -0.000007029 5 1 0.000001008 0.000002077 0.000011679 6 1 -0.000006808 -0.000006962 0.000003527 7 8 0.000070548 0.000021843 0.000037088 8 1 0.000006938 0.000000967 0.000010763 9 1 0.000014971 -0.000009873 -0.000002964 10 1 0.000001152 -0.000001595 -0.000017894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118790 RMS 0.000032591 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 167.0508501222 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000066 0.000001 -0.000118 Rot= 1.000000 -0.000050 0.000032 0.000004 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) = -553.314777989 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.28986650D+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= 4.23D+01 1.78D+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= 6.20D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.85D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.00D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85471 -19.13149 -10.22909 -10.21266 -7.94109 Alpha occ. eigenvalues -- -5.90483 -5.90143 -5.89510 -1.03388 -0.80433 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52575 -0.47258 -0.46452 Alpha occ. eigenvalues -- -0.42401 -0.39017 -0.35991 -0.33184 -0.29415 Alpha occ. eigenvalues -- -0.25470 Alpha virt. eigenvalues -- -0.01125 0.00047 0.01820 0.02806 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06389 0.06832 0.07145 0.08748 Alpha virt. eigenvalues -- 0.09995 0.10389 0.12725 0.14004 0.15809 Alpha virt. eigenvalues -- 0.16372 0.16880 0.18921 0.20683 0.22164 Alpha virt. eigenvalues -- 0.24067 0.24817 0.25866 0.27531 0.29664 Alpha virt. eigenvalues -- 0.31028 0.31954 0.33495 0.35839 0.37004 Alpha virt. eigenvalues -- 0.40856 0.42215 0.43522 0.45173 0.49277 Alpha virt. eigenvalues -- 0.50504 0.53400 0.55286 0.58194 0.60574 Alpha virt. eigenvalues -- 0.63164 0.64198 0.66634 0.69538 0.70362 Alpha virt. eigenvalues -- 0.76212 0.78385 0.81903 0.85702 0.89477 Alpha virt. eigenvalues -- 0.94332 0.97473 1.01804 1.05531 1.06118 Alpha virt. eigenvalues -- 1.10689 1.15961 1.22429 1.24610 1.30301 Alpha virt. eigenvalues -- 1.31077 1.37197 1.43735 1.47498 1.51673 Alpha virt. eigenvalues -- 1.52259 1.60431 1.66657 1.69787 1.73378 Alpha virt. eigenvalues -- 1.74439 1.78202 1.81008 1.86469 1.92511 Alpha virt. eigenvalues -- 1.98576 2.02442 2.05881 2.11506 2.13409 Alpha virt. eigenvalues -- 2.17012 2.19955 2.22845 2.24816 2.26347 Alpha virt. eigenvalues -- 2.30533 2.31799 2.33543 2.39415 2.43012 Alpha virt. eigenvalues -- 2.46391 2.53143 2.61185 2.70587 2.72288 Alpha virt. eigenvalues -- 2.75037 2.77507 2.79739 2.95617 3.13587 Alpha virt. eigenvalues -- 3.21294 3.24960 3.29749 3.34510 3.39037 Alpha virt. eigenvalues -- 3.41960 3.46763 3.50992 3.53809 3.54993 Alpha virt. eigenvalues -- 3.74913 3.90285 4.18934 4.21311 4.39586 Alpha virt. eigenvalues -- 5.04260 5.39085 5.74949 6.87507 6.97186 Alpha virt. eigenvalues -- 7.02123 7.14920 7.31266 7.90556 17.32910 Alpha virt. eigenvalues -- 17.37610 17.55481 23.84450 23.93184 49.93419 Alpha virt. eigenvalues -- 189.06455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959872 0.211463 -0.004620 -0.024202 -0.058208 -0.022295 2 C 0.211463 5.162078 0.076345 0.012729 0.419422 0.396652 3 S -0.004620 0.076345 15.908873 0.284111 -0.034123 -0.040103 4 H -0.024202 0.012729 0.284111 0.633884 0.004472 -0.010806 5 H -0.058208 0.419422 -0.034123 0.004472 0.558218 -0.027747 6 H -0.022295 0.396652 -0.040103 -0.010806 -0.027747 0.564675 7 O 0.187764 0.005669 -0.028705 0.001058 0.007186 -0.005660 8 H -0.009869 -0.028703 0.030660 -0.000252 0.000371 0.000119 9 H 0.407805 -0.023245 -0.013659 0.000034 -0.004253 0.006791 10 H 0.413138 -0.046414 0.015358 -0.000217 0.000007 -0.006892 7 8 9 10 1 C 0.187764 -0.009869 0.407805 0.413138 2 C 0.005669 -0.028703 -0.023245 -0.046414 3 S -0.028705 0.030660 -0.013659 0.015358 4 H 0.001058 -0.000252 0.000034 -0.000217 5 H 0.007186 0.000371 -0.004253 0.000007 6 H -0.005660 0.000119 0.006791 -0.006892 7 O 8.076603 0.274484 -0.041896 -0.053843 8 H 0.274484 0.471181 -0.010206 0.010627 9 H -0.041896 -0.010206 0.610484 -0.042402 10 H -0.053843 0.010627 -0.042402 0.598248 Mulliken charges: 1 1 C -0.060847 2 C -0.185995 3 S -0.194136 4 H 0.099188 5 H 0.134655 6 H 0.145267 7 O -0.422659 8 H 0.261588 9 H 0.110549 10 H 0.112389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162092 2 C 0.093927 3 S -0.094947 7 O -0.161071 APT charges: 1 1 C 0.438459 2 C 0.140703 3 S -0.147031 4 H 0.026558 5 H -0.013921 6 H -0.029443 7 O -0.598253 8 H 0.264790 9 H -0.049902 10 H -0.031960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356597 2 C 0.097339 3 S -0.120473 7 O -0.333463 Electronic spatial extent (au): = 444.4864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2458 Y= 0.8361 Z= 0.0072 Tot= 0.8715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9757 YY= -29.6526 ZZ= -32.8637 XY= -3.2152 XZ= 1.9813 YZ= -0.4345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8117 YY= 4.5114 ZZ= 1.3003 XY= -3.2152 XZ= 1.9813 YZ= -0.4345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5445 YYY= -5.8530 ZZZ= 1.9079 XYY= -0.7655 XXY= 2.9051 XXZ= -1.6520 XZZ= -1.4752 YZZ= 0.0083 YYZ= 0.3225 XYZ= -3.6802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9649 YYYY= -123.3578 ZZZZ= -65.5425 XXXY= -19.2180 XXXZ= -1.0327 YYYX= 5.8939 YYYZ= -2.3591 ZZZX= 2.1158 ZZZY= -1.2783 XXYY= -86.7187 XXZZ= -78.9603 YYZZ= -33.8848 XXYZ= -0.6612 YYXZ= 2.0388 ZZXY= 0.3080 N-N= 1.670508501222D+02 E-N=-1.643982013358D+03 KE= 5.521080358475D+02 Exact polarizability: 58.090 -3.472 50.940 0.418 0.540 44.547 Approx polarizability: 76.341 -6.022 75.692 -1.751 -1.047 66.658 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 -0.000051094 0.000019958 0.000018984 2 6 -0.000016395 -0.000016454 -0.000014778 3 16 0.000095914 -0.000003062 0.000010083 4 1 -0.000017735 -0.000019116 -0.000020573 5 1 0.000000653 -0.000004140 -0.000006089 6 1 0.000001071 0.000003732 -0.000001633 7 8 -0.000033303 -0.000030845 -0.000087163 8 1 0.000030371 0.000042796 0.000092879 9 1 -0.000006865 0.000006504 0.000000962 10 1 -0.000002616 0.000000627 0.000007329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095914 RMS 0.000034546 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 167.0440907565 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000066 -0.000001 0.000118 Rot= 1.000000 0.000050 -0.000032 -0.000004 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) = -553.314777980 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.27781538D+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= 4.24D+01 1.79D+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= 6.24D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85502 -19.13146 -10.22910 -10.21289 -7.94138 Alpha occ. eigenvalues -- -5.90512 -5.90173 -5.89539 -1.03390 -0.80441 Alpha occ. eigenvalues -- -0.71213 -0.61824 -0.52539 -0.47318 -0.46443 Alpha occ. eigenvalues -- -0.42390 -0.39031 -0.36002 -0.33213 -0.29404 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01138 0.00031 0.01816 0.02827 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06379 0.06833 0.07136 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10388 0.12718 0.13966 0.15782 Alpha virt. eigenvalues -- 0.16361 0.16868 0.18927 0.20703 0.22178 Alpha virt. eigenvalues -- 0.24036 0.24787 0.25891 0.27488 0.29664 Alpha virt. eigenvalues -- 0.31031 0.31936 0.33462 0.35848 0.37032 Alpha virt. eigenvalues -- 0.40777 0.42174 0.43522 0.45172 0.49251 Alpha virt. eigenvalues -- 0.50504 0.53393 0.55261 0.58180 0.60567 Alpha virt. eigenvalues -- 0.63177 0.64296 0.66656 0.69508 0.70295 Alpha virt. eigenvalues -- 0.76187 0.78391 0.81884 0.85756 0.89471 Alpha virt. eigenvalues -- 0.94301 0.97357 1.01846 1.05489 1.06165 Alpha virt. eigenvalues -- 1.10700 1.16001 1.22381 1.24456 1.30298 Alpha virt. eigenvalues -- 1.31071 1.37363 1.43876 1.47455 1.51568 Alpha virt. eigenvalues -- 1.52229 1.60372 1.66702 1.69644 1.73494 Alpha virt. eigenvalues -- 1.74417 1.78131 1.80909 1.86375 1.92317 Alpha virt. eigenvalues -- 1.98464 2.02480 2.06129 2.11362 2.13398 Alpha virt. eigenvalues -- 2.17109 2.19998 2.22827 2.24784 2.26386 Alpha virt. eigenvalues -- 2.30508 2.31882 2.33607 2.39344 2.42906 Alpha virt. eigenvalues -- 2.46312 2.53116 2.61222 2.70568 2.72371 Alpha virt. eigenvalues -- 2.75019 2.77390 2.79662 2.95754 3.13553 Alpha virt. eigenvalues -- 3.21434 3.24942 3.29835 3.34500 3.38925 Alpha virt. eigenvalues -- 3.41785 3.46811 3.50958 3.53815 3.55018 Alpha virt. eigenvalues -- 3.74880 3.90301 4.18923 4.21332 4.39547 Alpha virt. eigenvalues -- 5.04189 5.39173 5.74885 6.87487 6.97295 Alpha virt. eigenvalues -- 7.02082 7.14963 7.31288 7.90534 17.32873 Alpha virt. eigenvalues -- 17.37578 17.55459 23.84409 23.93194 49.93413 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960113 0.208115 -0.002078 -0.024294 -0.058045 -0.022345 2 C 0.208115 5.164074 0.075421 0.012966 0.419821 0.396789 3 S -0.002078 0.075421 15.908274 0.283530 -0.034618 -0.040298 4 H -0.024294 0.012966 0.283530 0.634607 0.004511 -0.010762 5 H -0.058045 0.419821 -0.034618 0.004511 0.558160 -0.027778 6 H -0.022345 0.396789 -0.040298 -0.010762 -0.027778 0.564739 7 O 0.188780 0.007147 -0.031269 0.001142 0.007066 -0.005753 8 H -0.010549 -0.028788 0.032179 -0.000138 0.000425 0.000171 9 H 0.406954 -0.021825 -0.014024 0.000043 -0.004257 0.006774 10 H 0.413666 -0.046449 0.015176 -0.000213 -0.000034 -0.006916 7 8 9 10 1 C 0.188780 -0.010549 0.406954 0.413666 2 C 0.007147 -0.028788 -0.021825 -0.046449 3 S -0.031269 0.032179 -0.014024 0.015176 4 H 0.001142 -0.000138 0.000043 -0.000213 5 H 0.007066 0.000425 -0.004257 -0.000034 6 H -0.005753 0.000171 0.006774 -0.006916 7 O 8.077053 0.273405 -0.042239 -0.054035 8 H 0.273405 0.472747 -0.009910 0.010714 9 H -0.042239 -0.009910 0.610869 -0.042746 10 H -0.054035 0.010714 -0.042746 0.598499 Mulliken charges: 1 1 C -0.060316 2 C -0.187271 3 S -0.192293 4 H 0.098607 5 H 0.134750 6 H 0.145378 7 O -0.421298 8 H 0.259744 9 H 0.110361 10 H 0.112338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162383 2 C 0.092857 3 S -0.093685 7 O -0.161554 APT charges: 1 1 C 0.437759 2 C 0.141190 3 S -0.146964 4 H 0.026379 5 H -0.013634 6 H -0.029588 7 O -0.598186 8 H 0.264828 9 H -0.050217 10 H -0.031567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355975 2 C 0.097968 3 S -0.120586 7 O -0.333357 Electronic spatial extent (au): = 444.5722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2661 Y= 0.8446 Z= 0.0273 Tot= 0.8859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9938 YY= -29.6548 ZZ= -32.8945 XY= -3.2507 XZ= 1.9391 YZ= -0.4798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8128 YY= 4.5262 ZZ= 1.2865 XY= -3.2507 XZ= 1.9391 YZ= -0.4798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4953 YYY= -5.8120 ZZZ= 1.8948 XYY= -0.6811 XXY= 3.0104 XXZ= -1.6539 XZZ= -1.4704 YZZ= 0.0351 YYZ= 0.3943 XYZ= -3.6200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9122 YYYY= -123.3925 ZZZZ= -65.5345 XXXY= -19.2491 XXXZ= -1.1020 YYYX= 5.7912 YYYZ= -2.4594 ZZZX= 2.1323 ZZZY= -1.2518 XXYY= -86.8508 XXZZ= -79.0386 YYZZ= -33.8991 XXYZ= -0.7156 YYXZ= 1.9441 ZZXY= 0.3114 N-N= 1.670440907565D+02 E-N=-1.643962194492D+03 KE= 5.521074370632D+02 Exact polarizability: 58.126 -3.469 50.927 0.406 0.513 44.551 Approx polarizability: 76.448 -6.003 75.711 -1.770 -1.095 66.628 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 0.000050172 -0.000018727 -0.000020778 2 6 0.000015404 0.000017202 0.000014353 3 16 -0.000095898 0.000000604 -0.000004322 4 1 0.000017899 0.000022651 0.000021012 5 1 -0.000000832 0.000003658 0.000005009 6 1 -0.000002504 -0.000002027 0.000001018 7 8 0.000091202 -0.000030020 0.000055008 8 1 -0.000086736 0.000014252 -0.000059186 9 1 0.000008634 -0.000008341 -0.000001614 10 1 0.000002658 0.000000748 -0.000010499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095898 RMS 0.000035739 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 167.0540328707 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000103 0.000026 -0.000024 Rot= 1.000000 0.000110 -0.000002 0.000006 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) = -553.314777547 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 0.28334353D+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= 4.23D+01 1.78D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13150 -10.22908 -10.21280 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03385 -0.80452 Alpha occ. eigenvalues -- -0.71202 -0.61816 -0.52555 -0.47290 -0.46445 Alpha occ. eigenvalues -- -0.42400 -0.39024 -0.36001 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01133 0.00041 0.01819 0.02819 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06386 0.06835 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12721 0.13987 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16868 0.18925 0.20685 0.22186 Alpha virt. eigenvalues -- 0.24047 0.24800 0.25882 0.27499 0.29672 Alpha virt. eigenvalues -- 0.31034 0.31946 0.33473 0.35843 0.37009 Alpha virt. eigenvalues -- 0.40808 0.42193 0.43516 0.45169 0.49255 Alpha virt. eigenvalues -- 0.50508 0.53425 0.55280 0.58181 0.60563 Alpha virt. eigenvalues -- 0.63178 0.64249 0.66630 0.69520 0.70333 Alpha virt. eigenvalues -- 0.76217 0.78403 0.81879 0.85746 0.89486 Alpha virt. eigenvalues -- 0.94321 0.97431 1.01827 1.05473 1.06186 Alpha virt. eigenvalues -- 1.10700 1.15913 1.22416 1.24547 1.30292 Alpha virt. eigenvalues -- 1.31077 1.37277 1.43814 1.47473 1.51644 Alpha virt. eigenvalues -- 1.52239 1.60386 1.66672 1.69663 1.73463 Alpha virt. eigenvalues -- 1.74419 1.78184 1.80923 1.86419 1.92409 Alpha virt. eigenvalues -- 1.98526 2.02500 2.06024 2.11450 2.13383 Alpha virt. eigenvalues -- 2.17036 2.20009 2.22817 2.24807 2.26360 Alpha virt. eigenvalues -- 2.30521 2.31848 2.33597 2.39348 2.42946 Alpha virt. eigenvalues -- 2.46311 2.53167 2.61210 2.70576 2.72346 Alpha virt. eigenvalues -- 2.75033 2.77448 2.79665 2.95716 3.13554 Alpha virt. eigenvalues -- 3.21382 3.24883 3.29853 3.34521 3.38945 Alpha virt. eigenvalues -- 3.41877 3.46814 3.50979 3.53814 3.55022 Alpha virt. eigenvalues -- 3.74909 3.90269 4.18919 4.21343 4.39515 Alpha virt. eigenvalues -- 5.04191 5.39122 5.74912 6.87482 6.97240 Alpha virt. eigenvalues -- 7.02077 7.14962 7.31277 7.90578 17.32898 Alpha virt. eigenvalues -- 17.37590 17.55477 23.84418 23.93176 49.93416 Alpha virt. eigenvalues -- 189.06480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959859 0.209673 -0.003211 -0.024287 -0.058083 -0.022489 2 C 0.209673 5.162965 0.075863 0.012671 0.419809 0.396753 3 S -0.003211 0.075863 15.908212 0.283939 -0.034423 -0.040138 4 H -0.024287 0.012671 0.283939 0.634310 0.004503 -0.010751 5 H -0.058083 0.419809 -0.034423 0.004503 0.558080 -0.027800 6 H -0.022489 0.396753 -0.040138 -0.010751 -0.027800 0.564808 7 O 0.188402 0.006757 -0.030158 0.001136 0.007077 -0.005632 8 H -0.010153 -0.028672 0.031377 -0.000189 0.000394 0.000145 9 H 0.407313 -0.022306 -0.013998 0.000040 -0.004340 0.006786 10 H 0.413395 -0.046437 0.015284 -0.000214 -0.000022 -0.006868 7 8 9 10 1 C 0.188402 -0.010153 0.407313 0.413395 2 C 0.006757 -0.028672 -0.022306 -0.046437 3 S -0.030158 0.031377 -0.013998 0.015284 4 H 0.001136 -0.000189 0.000040 -0.000214 5 H 0.007077 0.000394 -0.004340 -0.000022 6 H -0.005632 0.000145 0.006786 -0.006868 7 O 8.076721 0.273889 -0.042189 -0.054006 8 H 0.273889 0.471991 -0.010051 0.010674 9 H -0.042189 -0.010051 0.610806 -0.042560 10 H -0.054006 0.010674 -0.042560 0.598444 Mulliken charges: 1 1 C -0.060418 2 C -0.187076 3 S -0.192745 4 H 0.098841 5 H 0.134805 6 H 0.145185 7 O -0.421996 8 H 0.260595 9 H 0.110499 10 H 0.112311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162391 2 C 0.092914 3 S -0.093905 7 O -0.161401 APT charges: 1 1 C 0.438483 2 C 0.140331 3 S -0.146736 4 H 0.026465 5 H -0.013566 6 H -0.029517 7 O -0.598216 8 H 0.264755 9 H -0.050136 10 H -0.031863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356485 2 C 0.097248 3 S -0.120272 7 O -0.333461 Electronic spatial extent (au): = 444.4999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2604 Y= 0.8402 Z= 0.0196 Tot= 0.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9979 YY= -29.6464 ZZ= -32.8800 XY= -3.2296 XZ= 1.9550 YZ= -0.4584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8231 YY= 4.5283 ZZ= 1.2948 XY= -3.2296 XZ= 1.9550 YZ= -0.4584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5122 YYY= -5.8447 ZZZ= 1.9050 XYY= -0.7247 XXY= 2.9561 XXZ= -1.6504 XZZ= -1.4630 YZZ= 0.0272 YYZ= 0.3599 XYZ= -3.6425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9158 YYYY= -123.4086 ZZZZ= -65.5282 XXXY= -19.3208 XXXZ= -1.0711 YYYX= 5.7624 YYYZ= -2.4353 ZZZX= 2.1278 ZZZY= -1.2724 XXYY= -86.7757 XXZZ= -78.9888 YYZZ= -33.8902 XXYZ= -0.6936 YYXZ= 1.9857 ZZXY= 0.2819 N-N= 1.670540328707D+02 E-N=-1.643985008369D+03 KE= 5.521080290307D+02 Exact polarizability: 58.093 -3.455 50.936 0.409 0.528 44.546 Approx polarizability: 76.369 -5.988 75.707 -1.762 -1.067 66.639 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 -0.000198041 0.000117294 -0.000120552 2 6 -0.000167104 -0.000119576 -0.000070424 3 16 0.000219481 -0.000099071 0.000050057 4 1 0.000006319 -0.000003401 0.000002306 5 1 -0.000001979 0.000001292 0.000038339 6 1 -0.000034365 -0.000052106 -0.000006576 7 8 0.000219932 0.000121680 0.000124771 8 1 0.000006952 0.000015967 -0.000015683 9 1 -0.000039692 0.000012122 -0.000010932 10 1 -0.000011503 0.000005799 0.000008694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219932 RMS 0.000093458 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 167.0412748667 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000103 -0.000026 0.000024 Rot= 1.000000 -0.000110 0.000002 -0.000006 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) = -553.314777522 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 0.28450826D+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= 4.24D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13145 -10.22912 -10.21274 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03396 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61812 -0.52559 -0.47287 -0.46450 Alpha occ. eigenvalues -- -0.42392 -0.39024 -0.35992 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01130 0.00038 0.01817 0.02813 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06382 0.06830 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09991 0.10390 0.12722 0.13984 0.15798 Alpha virt. eigenvalues -- 0.16370 0.16880 0.18923 0.20701 0.22157 Alpha virt. eigenvalues -- 0.24056 0.24804 0.25874 0.27519 0.29656 Alpha virt. eigenvalues -- 0.31025 0.31943 0.33484 0.35843 0.37027 Alpha virt. eigenvalues -- 0.40823 0.42196 0.43527 0.45175 0.49274 Alpha virt. eigenvalues -- 0.50500 0.53368 0.55269 0.58194 0.60578 Alpha virt. eigenvalues -- 0.63165 0.64247 0.66659 0.69526 0.70321 Alpha virt. eigenvalues -- 0.76182 0.78374 0.81907 0.85713 0.89464 Alpha virt. eigenvalues -- 0.94313 0.97400 1.01821 1.05546 1.06098 Alpha virt. eigenvalues -- 1.10689 1.16048 1.22397 1.24519 1.30307 Alpha virt. eigenvalues -- 1.31069 1.37282 1.43796 1.47481 1.51592 Alpha virt. eigenvalues -- 1.52250 1.60417 1.66687 1.69768 1.73424 Alpha virt. eigenvalues -- 1.74425 1.78149 1.80994 1.86427 1.92419 Alpha virt. eigenvalues -- 1.98516 2.02424 2.05989 2.11417 2.13423 Alpha virt. eigenvalues -- 2.17086 2.19943 2.22856 2.24794 2.26373 Alpha virt. eigenvalues -- 2.30521 2.31835 2.33553 2.39411 2.42977 Alpha virt. eigenvalues -- 2.46386 2.53092 2.61197 2.70578 2.72316 Alpha virt. eigenvalues -- 2.75023 2.77451 2.79737 2.95669 3.13585 Alpha virt. eigenvalues -- 3.21348 3.25019 3.29730 3.34489 3.39019 Alpha virt. eigenvalues -- 3.41867 3.46761 3.50972 3.53810 3.54990 Alpha virt. eigenvalues -- 3.74884 3.90318 4.18937 4.21299 4.39617 Alpha virt. eigenvalues -- 5.04258 5.39139 5.74939 6.87512 6.97239 Alpha virt. eigenvalues -- 7.02126 7.14923 7.31275 7.90511 17.32886 Alpha virt. eigenvalues -- 17.37598 17.55464 23.84440 23.93201 49.93421 Alpha virt. eigenvalues -- 189.06400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960296 0.209841 -0.003542 -0.024216 -0.058196 -0.022156 2 C 0.209841 5.163142 0.075976 0.013020 0.419454 0.396694 3 S -0.003542 0.075976 15.908915 0.283714 -0.034316 -0.040260 4 H -0.024216 0.013020 0.283714 0.634173 0.004479 -0.010818 5 H -0.058196 0.419454 -0.034316 0.004479 0.558298 -0.027725 6 H -0.022156 0.396694 -0.040260 -0.010818 -0.027725 0.564603 7 O 0.188126 0.006084 -0.029819 0.001071 0.007177 -0.005782 8 H -0.010278 -0.028816 0.031466 -0.000206 0.000402 0.000143 9 H 0.407431 -0.022760 -0.013680 0.000037 -0.004169 0.006778 10 H 0.413386 -0.046402 0.015246 -0.000215 -0.000006 -0.006939 7 8 9 10 1 C 0.188126 -0.010278 0.407431 0.413386 2 C 0.006084 -0.028816 -0.022760 -0.046402 3 S -0.029819 0.031466 -0.013680 0.015246 4 H 0.001071 -0.000206 0.000037 -0.000215 5 H 0.007177 0.000402 -0.004169 -0.000006 6 H -0.005782 0.000143 0.006778 -0.006939 7 O 8.076875 0.274053 -0.041947 -0.053868 8 H 0.274053 0.471890 -0.010064 0.010668 9 H -0.041947 -0.010064 0.610546 -0.042585 10 H -0.053868 0.010668 -0.042585 0.598298 Mulliken charges: 1 1 C -0.060692 2 C -0.186232 3 S -0.193701 4 H 0.098960 5 H 0.134602 6 H 0.145462 7 O -0.421972 8 H 0.260743 9 H 0.110413 10 H 0.112417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162138 2 C 0.093832 3 S -0.094741 7 O -0.161229 APT charges: 1 1 C 0.437746 2 C 0.141563 3 S -0.147262 4 H 0.026474 5 H -0.013994 6 H -0.029513 7 O -0.598248 8 H 0.264875 9 H -0.049984 10 H -0.031657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356105 2 C 0.098056 3 S -0.120788 7 O -0.333373 Electronic spatial extent (au): = 444.5586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2515 Y= 0.8403 Z= 0.0149 Tot= 0.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9719 YY= -29.6607 ZZ= -32.8783 XY= -3.2365 XZ= 1.9654 YZ= -0.4560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8016 YY= 4.5096 ZZ= 1.2920 XY= -3.2365 XZ= 1.9654 YZ= -0.4560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5273 YYY= -5.8210 ZZZ= 1.8978 XYY= -0.7221 XXY= 2.9599 XXZ= -1.6550 XZZ= -1.4823 YZZ= 0.0164 YYZ= 0.3570 XYZ= -3.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9633 YYYY= -123.3404 ZZZZ= -65.5488 XXXY= -19.1478 XXXZ= -1.0644 YYYX= 5.9228 YYYZ= -2.3834 ZZZX= 2.1204 ZZZY= -1.2578 XXYY= -86.7939 XXZZ= -79.0102 YYZZ= -33.8940 XXYZ= -0.6839 YYXZ= 1.9969 ZZXY= 0.3371 N-N= 1.670412748667D+02 E-N=-1.643959968868D+03 KE= 5.521075709858D+02 Exact polarizability: 58.122 -3.485 50.930 0.414 0.525 44.552 Approx polarizability: 76.418 -6.037 75.695 -1.758 -1.075 66.647 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 0.000196479 -0.000117402 0.000119382 2 6 0.000168110 0.000125499 0.000072994 3 16 -0.000218239 0.000098747 -0.000047673 4 1 -0.000007112 0.000004628 0.000001184 5 1 0.000000604 -0.000005926 -0.000037371 6 1 0.000033172 0.000053430 0.000001058 7 8 -0.000217794 -0.000122858 -0.000126782 8 1 -0.000008432 -0.000014939 0.000018260 9 1 0.000041104 -0.000014590 0.000011113 10 1 0.000012107 -0.000006588 -0.000012165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218239 RMS 0.000093574 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 166.9715317222 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000052 0.000035 -0.000033 Rot= 1.000000 0.000029 0.000022 -0.000013 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) = -553.314776196 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 0.28447836D+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= 4.25D+01 1.81D+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= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85492 -19.13149 -10.22919 -10.21298 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90160 -5.89526 -1.03387 -0.80394 Alpha occ. eigenvalues -- -0.71198 -0.61824 -0.52557 -0.47266 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39020 -0.35996 -0.33198 -0.29407 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01133 0.00016 0.01816 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06381 0.06834 0.07138 0.08705 Alpha virt. eigenvalues -- 0.09989 0.10386 0.12715 0.13991 0.15795 Alpha virt. eigenvalues -- 0.16371 0.16873 0.18924 0.20682 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24795 0.25877 0.27507 0.29665 Alpha virt. eigenvalues -- 0.31025 0.31936 0.33477 0.35836 0.37002 Alpha virt. eigenvalues -- 0.40817 0.42185 0.43517 0.45162 0.49255 Alpha virt. eigenvalues -- 0.50494 0.53384 0.55276 0.58166 0.60554 Alpha virt. eigenvalues -- 0.63176 0.64239 0.66636 0.69520 0.70334 Alpha virt. eigenvalues -- 0.76115 0.78338 0.81837 0.85724 0.89477 Alpha virt. eigenvalues -- 0.94302 0.97432 1.01816 1.05481 1.06155 Alpha virt. eigenvalues -- 1.10688 1.15940 1.22355 1.24567 1.30277 Alpha virt. eigenvalues -- 1.31061 1.37258 1.43782 1.47471 1.51633 Alpha virt. eigenvalues -- 1.52228 1.60356 1.66672 1.69719 1.73428 Alpha virt. eigenvalues -- 1.74387 1.78183 1.80921 1.86428 1.92399 Alpha virt. eigenvalues -- 1.98509 2.02435 2.05951 2.11401 2.13395 Alpha virt. eigenvalues -- 2.17045 2.19967 2.22826 2.24782 2.26346 Alpha virt. eigenvalues -- 2.30503 2.31821 2.33582 2.39368 2.42956 Alpha virt. eigenvalues -- 2.46320 2.53071 2.61216 2.70568 2.72329 Alpha virt. eigenvalues -- 2.74998 2.77465 2.79674 2.95691 3.13525 Alpha virt. eigenvalues -- 3.21278 3.24862 3.29733 3.34459 3.38974 Alpha virt. eigenvalues -- 3.41862 3.46725 3.50965 3.53782 3.54983 Alpha virt. eigenvalues -- 3.74936 3.90262 4.18915 4.21303 4.39450 Alpha virt. eigenvalues -- 5.04217 5.39121 5.74896 6.87491 6.97232 Alpha virt. eigenvalues -- 7.02084 7.14928 7.31273 7.90445 17.32879 Alpha virt. eigenvalues -- 17.37575 17.55429 23.84381 23.93178 49.93415 Alpha virt. eigenvalues -- 189.06332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958526 0.210745 -0.003251 -0.024187 -0.057876 -0.022492 2 C 0.210745 5.161752 0.077013 0.012818 0.419457 0.396867 3 S -0.003251 0.077013 15.906999 0.283796 -0.034150 -0.040023 4 H -0.024187 0.012818 0.283796 0.634139 0.004462 -0.010703 5 H -0.057876 0.419457 -0.034150 0.004462 0.557905 -0.027776 6 H -0.022492 0.396867 -0.040023 -0.010703 -0.027776 0.564338 7 O 0.188324 0.006121 -0.029870 0.001115 0.007116 -0.005661 8 H -0.010102 -0.028667 0.031278 -0.000195 0.000392 0.000145 9 H 0.407598 -0.022787 -0.013886 0.000043 -0.004258 0.006777 10 H 0.413351 -0.046281 0.015200 -0.000214 -0.000010 -0.006847 7 8 9 10 1 C 0.188324 -0.010102 0.407598 0.413351 2 C 0.006121 -0.028667 -0.022787 -0.046281 3 S -0.029870 0.031278 -0.013886 0.015200 4 H 0.001115 -0.000195 0.000043 -0.000214 5 H 0.007116 0.000392 -0.004258 -0.000010 6 H -0.005661 0.000145 0.006777 -0.006847 7 O 8.076796 0.274040 -0.042039 -0.053903 8 H 0.274040 0.471796 -0.010099 0.010657 9 H -0.042039 -0.010099 0.610604 -0.042527 10 H -0.053903 0.010657 -0.042527 0.598125 Mulliken charges: 1 1 C -0.060635 2 C -0.187038 3 S -0.193104 4 H 0.098927 5 H 0.134737 6 H 0.145375 7 O -0.422039 8 H 0.260755 9 H 0.110573 10 H 0.112449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162387 2 C 0.093074 3 S -0.094177 7 O -0.161284 APT charges: 1 1 C 0.437830 2 C 0.141956 3 S -0.148015 4 H 0.026610 5 H -0.013817 6 H -0.029586 7 O -0.598185 8 H 0.264811 9 H -0.049964 10 H -0.031638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356227 2 C 0.098552 3 S -0.121405 7 O -0.333374 Electronic spatial extent (au): = 444.8228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2528 Y= 0.8422 Z= 0.0155 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9863 YY= -29.6523 ZZ= -32.8796 XY= -3.2353 XZ= 1.9584 YZ= -0.4544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8136 YY= 4.5204 ZZ= 1.2932 XY= -3.2353 XZ= 1.9584 YZ= -0.4544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5456 YYY= -5.8301 ZZZ= 1.9028 XYY= -0.7236 XXY= 2.9632 XXZ= -1.6633 XZZ= -1.4709 YZZ= 0.0211 YYZ= 0.3559 XYZ= -3.6497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1628 YYYY= -123.5165 ZZZZ= -65.5598 XXXY= -19.2040 XXXZ= -1.0696 YYYX= 5.8844 YYYZ= -2.4374 ZZZX= 2.1288 ZZZY= -1.2864 XXYY= -86.8493 XXZZ= -79.0469 YYZZ= -33.9202 XXYZ= -0.6977 YYXZ= 2.0019 ZZXY= 0.3289 N-N= 1.669715317222D+02 E-N=-1.643817373690D+03 KE= 5.521034675142D+02 Exact polarizability: 58.166 -3.491 50.962 0.405 0.539 44.560 Approx polarizability: 76.502 -6.064 75.757 -1.787 -1.044 66.665 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 0.000183014 -0.000023006 -0.000014785 2 6 0.000317054 -0.000605996 -0.000284622 3 16 -0.000631935 0.000567398 0.000249528 4 1 0.000015628 0.000003535 0.000002672 5 1 0.000026010 -0.000042718 -0.000006213 6 1 0.000007753 -0.000046185 -0.000025171 7 8 0.000060041 0.000110536 0.000004923 8 1 0.000004255 -0.000002436 0.000018858 9 1 -0.000040028 0.000024315 -0.000003061 10 1 0.000058207 0.000014555 0.000057872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631935 RMS 0.000215837 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 167.1239730648 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000052 -0.000035 0.000033 Rot= 1.000000 -0.000029 -0.000022 0.000013 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) = -553.314776153 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 0.28340450D+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= 4.22D+01 1.76D+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= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.76D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.16 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 -- -88.85481 -19.13146 -10.22901 -10.21256 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03393 -0.80480 Alpha occ. eigenvalues -- -0.71212 -0.61805 -0.52557 -0.47311 -0.46460 Alpha occ. eigenvalues -- -0.42400 -0.39028 -0.35998 -0.33198 -0.29413 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00062 0.01820 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04039 0.06387 0.06832 0.07143 0.08778 Alpha virt. eigenvalues -- 0.09996 0.10391 0.12728 0.13979 0.15797 Alpha virt. eigenvalues -- 0.16363 0.16875 0.18924 0.20704 0.22172 Alpha virt. eigenvalues -- 0.24048 0.24808 0.25879 0.27511 0.29662 Alpha virt. eigenvalues -- 0.31035 0.31954 0.33480 0.35851 0.37034 Alpha virt. eigenvalues -- 0.40814 0.42204 0.43527 0.45183 0.49274 Alpha virt. eigenvalues -- 0.50514 0.53409 0.55273 0.58209 0.60587 Alpha virt. eigenvalues -- 0.63166 0.64257 0.66653 0.69527 0.70320 Alpha virt. eigenvalues -- 0.76284 0.78439 0.81950 0.85735 0.89473 Alpha virt. eigenvalues -- 0.94332 0.97398 1.01832 1.05538 1.06127 Alpha virt. eigenvalues -- 1.10701 1.16021 1.22459 1.24499 1.30322 Alpha virt. eigenvalues -- 1.31086 1.37301 1.43828 1.47482 1.51605 Alpha virt. eigenvalues -- 1.52259 1.60448 1.66688 1.69712 1.73459 Alpha virt. eigenvalues -- 1.74457 1.78149 1.80996 1.86417 1.92429 Alpha virt. eigenvalues -- 1.98534 2.02489 2.06062 2.11466 2.13412 Alpha virt. eigenvalues -- 2.17077 2.19985 2.22847 2.24818 2.26388 Alpha virt. eigenvalues -- 2.30539 2.31862 2.33567 2.39390 2.42967 Alpha virt. eigenvalues -- 2.46376 2.53190 2.61190 2.70586 2.72332 Alpha virt. eigenvalues -- 2.75058 2.77434 2.79728 2.95694 3.13614 Alpha virt. eigenvalues -- 3.21452 3.25041 3.29851 3.34552 3.38991 Alpha virt. eigenvalues -- 3.41881 3.46850 3.50986 3.53842 3.55029 Alpha virt. eigenvalues -- 3.74856 3.90324 4.18942 4.21339 4.39683 Alpha virt. eigenvalues -- 5.04232 5.39140 5.74956 6.87503 6.97247 Alpha virt. eigenvalues -- 7.02120 7.14957 7.31279 7.90645 17.32904 Alpha virt. eigenvalues -- 17.37613 17.55511 23.84478 23.93199 49.93422 Alpha virt. eigenvalues -- 189.06549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961634 0.208766 -0.003502 -0.024316 -0.058404 -0.022152 2 C 0.208766 5.164365 0.074811 0.012873 0.419807 0.396577 3 S -0.003502 0.074811 15.910143 0.283859 -0.034588 -0.040375 4 H -0.024316 0.012873 0.283859 0.634344 0.004521 -0.010866 5 H -0.058404 0.419807 -0.034588 0.004521 0.558473 -0.027749 6 H -0.022152 0.396577 -0.040375 -0.010866 -0.027749 0.565075 7 O 0.188204 0.006729 -0.030108 0.001091 0.007137 -0.005752 8 H -0.010330 -0.028824 0.031566 -0.000199 0.000404 0.000143 9 H 0.407145 -0.022278 -0.013791 0.000034 -0.004251 0.006788 10 H 0.413431 -0.046562 0.015331 -0.000215 -0.000017 -0.006961 7 8 9 10 1 C 0.188204 -0.010330 0.407145 0.413431 2 C 0.006729 -0.028824 -0.022278 -0.046562 3 S -0.030108 0.031566 -0.013791 0.015331 4 H 0.001091 -0.000199 0.000034 -0.000215 5 H 0.007137 0.000404 -0.004251 -0.000017 6 H -0.005752 0.000143 0.006788 -0.006961 7 O 8.076791 0.273904 -0.042099 -0.053970 8 H 0.273904 0.472083 -0.010016 0.010685 9 H -0.042099 -0.010016 0.610749 -0.042618 10 H -0.053970 0.010685 -0.042618 0.598617 Mulliken charges: 1 1 C -0.060476 2 C -0.186265 3 S -0.193345 4 H 0.098874 5 H 0.134669 6 H 0.145271 7 O -0.421927 8 H 0.260583 9 H 0.110338 10 H 0.112279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162141 2 C 0.093675 3 S -0.094471 7 O -0.161345 APT charges: 1 1 C 0.438404 2 C 0.139932 3 S -0.145981 4 H 0.026328 5 H -0.013740 6 H -0.029444 7 O -0.598281 8 H 0.264821 9 H -0.050157 10 H -0.031881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356366 2 C 0.096748 3 S -0.119653 7 O -0.333461 Electronic spatial extent (au): = 444.2357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2591 Y= 0.8384 Z= 0.0190 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9834 YY= -29.6547 ZZ= -32.8788 XY= -3.2307 XZ= 1.9620 YZ= -0.4600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8111 YY= 4.5176 ZZ= 1.2935 XY= -3.2307 XZ= 1.9620 YZ= -0.4600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4939 YYY= -5.8354 ZZZ= 1.9001 XYY= -0.7232 XXY= 2.9528 XXZ= -1.6421 XZZ= -1.4744 YZZ= 0.0226 YYZ= 0.3610 XYZ= -3.6504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7162 YYYY= -123.2323 ZZZZ= -65.5171 XXXY= -19.2644 XXXZ= -1.0658 YYYX= 5.8010 YYYZ= -2.3814 ZZZX= 2.1194 ZZZY= -1.2439 XXYY= -86.7204 XXZZ= -78.9521 YYZZ= -33.8641 XXYZ= -0.6798 YYXZ= 1.9807 ZZXY= 0.2902 N-N= 1.671239730648D+02 E-N=-1.644128022353D+03 KE= 5.521121776888D+02 Exact polarizability: 58.049 -3.449 50.905 0.418 0.514 44.538 Approx polarizability: 76.286 -5.961 75.646 -1.733 -1.097 66.621 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 -0.000185312 0.000023877 0.000012855 2 6 -0.000326163 0.000613176 0.000286657 3 16 0.000641443 -0.000574782 -0.000249295 4 1 -0.000016318 -0.000002132 0.000000358 5 1 -0.000026261 0.000042522 0.000005074 6 1 -0.000009317 0.000048084 0.000024648 7 8 -0.000059633 -0.000110295 -0.000005028 8 1 -0.000004068 0.000002281 -0.000017351 9 1 0.000041601 -0.000025976 0.000004116 10 1 -0.000055973 -0.000016754 -0.000062034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641443 RMS 0.000218719 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 167.0356932732 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000142 0.000019 0.000167 Rot= 1.000000 -0.000073 0.000007 -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) = -553.314775122 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.28509582D+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= 4.24D+01 1.78D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.80D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85487 -19.13152 -10.22912 -10.21278 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03375 -0.80440 Alpha occ. eigenvalues -- -0.71204 -0.61811 -0.52545 -0.47290 -0.46433 Alpha occ. eigenvalues -- -0.42391 -0.39021 -0.36009 -0.33201 -0.29415 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01142 0.00042 0.01814 0.02819 0.03420 Alpha virt. eigenvalues -- 0.04038 0.06384 0.06831 0.07136 0.08743 Alpha virt. eigenvalues -- 0.09997 0.10388 0.12743 0.13995 0.15777 Alpha virt. eigenvalues -- 0.16376 0.16867 0.18915 0.20657 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24807 0.25879 0.27514 0.29649 Alpha virt. eigenvalues -- 0.31014 0.31937 0.33477 0.35825 0.37018 Alpha virt. eigenvalues -- 0.40821 0.42189 0.43526 0.45174 0.49247 Alpha virt. eigenvalues -- 0.50533 0.53355 0.55272 0.58197 0.60579 Alpha virt. eigenvalues -- 0.63181 0.64251 0.66661 0.69523 0.70349 Alpha virt. eigenvalues -- 0.76173 0.78359 0.81903 0.85757 0.89456 Alpha virt. eigenvalues -- 0.94292 0.97411 1.01834 1.05536 1.06130 Alpha virt. eigenvalues -- 1.10687 1.15976 1.22387 1.24491 1.30300 Alpha virt. eigenvalues -- 1.31036 1.37267 1.43817 1.47488 1.51617 Alpha virt. eigenvalues -- 1.52254 1.60407 1.66658 1.69788 1.73430 Alpha virt. eigenvalues -- 1.74447 1.78132 1.80972 1.86408 1.92415 Alpha virt. eigenvalues -- 1.98482 2.02368 2.06069 2.11407 2.13436 Alpha virt. eigenvalues -- 2.17052 2.19965 2.22854 2.24793 2.26387 Alpha virt. eigenvalues -- 2.30482 2.31838 2.33581 2.39353 2.42960 Alpha virt. eigenvalues -- 2.46361 2.53070 2.61168 2.70557 2.72272 Alpha virt. eigenvalues -- 2.75070 2.77409 2.79728 2.95689 3.13571 Alpha virt. eigenvalues -- 3.21393 3.24928 3.29744 3.34468 3.39091 Alpha virt. eigenvalues -- 3.41850 3.46740 3.50963 3.53814 3.55023 Alpha virt. eigenvalues -- 3.74855 3.90286 4.18958 4.21309 4.39489 Alpha virt. eigenvalues -- 5.04222 5.39063 5.74865 6.87487 6.97227 Alpha virt. eigenvalues -- 7.02076 7.14935 7.31276 7.90561 17.32892 Alpha virt. eigenvalues -- 17.37610 17.55461 23.84401 23.93161 49.93408 Alpha virt. eigenvalues -- 189.06454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958963 0.210476 -0.003491 -0.024386 -0.058168 -0.022525 2 C 0.210476 5.161808 0.075857 0.013074 0.419750 0.397290 3 S -0.003491 0.075857 15.908268 0.283833 -0.034162 -0.040291 4 H -0.024386 0.013074 0.283833 0.634290 0.004494 -0.010966 5 H -0.058168 0.419750 -0.034162 0.004494 0.558000 -0.027805 6 H -0.022525 0.397290 -0.040291 -0.010966 -0.027805 0.564575 7 O 0.188432 0.006768 -0.030006 0.001125 0.007092 -0.005797 8 H -0.010166 -0.028767 0.031403 -0.000193 0.000399 0.000148 9 H 0.407395 -0.022493 -0.013843 0.000040 -0.004175 0.006781 10 H 0.413535 -0.046548 0.015238 -0.000217 -0.000024 -0.006916 7 8 9 10 1 C 0.188432 -0.010166 0.407395 0.413535 2 C 0.006768 -0.028767 -0.022493 -0.046548 3 S -0.030006 0.031403 -0.013843 0.015238 4 H 0.001125 -0.000193 0.000040 -0.000217 5 H 0.007092 0.000399 -0.004175 -0.000024 6 H -0.005797 0.000148 0.006781 -0.006916 7 O 8.076881 0.273838 -0.042071 -0.054005 8 H 0.273838 0.472112 -0.010005 0.010670 9 H -0.042071 -0.010005 0.610496 -0.042562 10 H -0.054005 0.010670 -0.042562 0.598492 Mulliken charges: 1 1 C -0.060065 2 C -0.187216 3 S -0.192807 4 H 0.098906 5 H 0.134599 6 H 0.145507 7 O -0.422258 8 H 0.260561 9 H 0.110437 10 H 0.112337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162709 2 C 0.092890 3 S -0.093902 7 O -0.161698 APT charges: 1 1 C 0.437951 2 C 0.141053 3 S -0.147260 4 H 0.026717 5 H -0.013681 6 H -0.029605 7 O -0.598056 8 H 0.264711 9 H -0.049977 10 H -0.031853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356121 2 C 0.097767 3 S -0.120542 7 O -0.333345 Electronic spatial extent (au): = 444.5588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2566 Y= 0.8419 Z= 0.0184 Tot= 0.8803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9955 YY= -29.6528 ZZ= -32.8770 XY= -3.2217 XZ= 1.9533 YZ= -0.4602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8204 YY= 4.5223 ZZ= 1.2981 XY= -3.2217 XZ= 1.9533 YZ= -0.4602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5053 YYY= -5.8157 ZZZ= 1.8873 XYY= -0.7299 XXY= 2.9757 XXZ= -1.6728 XZZ= -1.4656 YZZ= 0.0127 YYZ= 0.3550 XYZ= -3.6433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9870 YYYY= -123.3512 ZZZZ= -65.5251 XXXY= -19.2307 XXXZ= -1.1001 YYYX= 5.8331 YYYZ= -2.4034 ZZZX= 2.1296 ZZZY= -1.2878 XXYY= -86.8159 XXZZ= -78.9913 YYZZ= -33.9226 XXYZ= -0.6782 YYXZ= 1.9822 ZZXY= 0.2921 N-N= 1.670356932732D+02 E-N=-1.643948119503D+03 KE= 5.521067935004D+02 Exact polarizability: 58.111 -3.454 50.927 0.406 0.533 44.547 Approx polarizability: 76.404 -5.982 75.689 -1.779 -1.066 66.653 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 -0.000166689 0.000059380 0.000019299 2 6 -0.000297417 -0.000345533 0.000268283 3 16 -0.000054879 0.000057525 0.000054162 4 1 0.000197773 -0.000123882 -0.000073942 5 1 0.000026861 -0.000121520 -0.000153077 6 1 0.000000207 0.000165572 0.000002025 7 8 0.000256087 0.000266064 -0.000022788 8 1 0.000012531 0.000035607 -0.000040563 9 1 0.000051472 -0.000010002 0.000003100 10 1 -0.000025945 0.000016791 -0.000056499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345533 RMS 0.000140700 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 167.0594707928 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000142 -0.000019 -0.000167 Rot= 1.000000 0.000073 -0.000007 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) = -553.314775134 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.28265687D+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= 4.23D+01 1.79D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85486 -19.13143 -10.22908 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90157 -5.89524 -1.03405 -0.80434 Alpha occ. eigenvalues -- -0.71206 -0.61818 -0.52569 -0.47287 -0.46463 Alpha occ. eigenvalues -- -0.42401 -0.39027 -0.35984 -0.33195 -0.29405 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01121 0.00036 0.01822 0.02814 0.03426 Alpha virt. eigenvalues -- 0.04040 0.06384 0.06834 0.07145 0.08739 Alpha virt. eigenvalues -- 0.09989 0.10388 0.12699 0.13976 0.15815 Alpha virt. eigenvalues -- 0.16357 0.16880 0.18933 0.20729 0.22172 Alpha virt. eigenvalues -- 0.24047 0.24796 0.25878 0.27504 0.29678 Alpha virt. eigenvalues -- 0.31045 0.31953 0.33480 0.35862 0.37019 Alpha virt. eigenvalues -- 0.40810 0.42200 0.43517 0.45170 0.49282 Alpha virt. eigenvalues -- 0.50474 0.53438 0.55277 0.58178 0.60562 Alpha virt. eigenvalues -- 0.63162 0.64245 0.66628 0.69522 0.70307 Alpha virt. eigenvalues -- 0.76225 0.78417 0.81883 0.85701 0.89493 Alpha virt. eigenvalues -- 0.94343 0.97419 1.01815 1.05483 1.06154 Alpha virt. eigenvalues -- 1.10702 1.15985 1.22427 1.24575 1.30298 Alpha virt. eigenvalues -- 1.31110 1.37292 1.43793 1.47466 1.51619 Alpha virt. eigenvalues -- 1.52235 1.60397 1.66700 1.69648 1.73456 Alpha virt. eigenvalues -- 1.74397 1.78202 1.80945 1.86437 1.92412 Alpha virt. eigenvalues -- 1.98560 2.02554 2.05944 2.11459 2.13370 Alpha virt. eigenvalues -- 2.17070 2.19988 2.22820 2.24806 2.26344 Alpha virt. eigenvalues -- 2.30559 2.31846 2.33568 2.39397 2.42966 Alpha virt. eigenvalues -- 2.46335 2.53190 2.61239 2.70597 2.72389 Alpha virt. eigenvalues -- 2.74985 2.77492 2.79671 2.95696 3.13569 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29839 3.34542 3.38877 Alpha virt. eigenvalues -- 3.41895 3.46837 3.50988 3.53811 3.54989 Alpha virt. eigenvalues -- 3.74940 3.90300 4.18895 4.21333 4.39643 Alpha virt. eigenvalues -- 5.04227 5.39198 5.74988 6.87507 6.97252 Alpha virt. eigenvalues -- 7.02127 7.14950 7.31275 7.90527 17.32891 Alpha virt. eigenvalues -- 17.37577 17.55480 23.84455 23.93216 49.93429 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961180 0.209056 -0.003265 -0.024117 -0.058112 -0.022125 2 C 0.209056 5.164278 0.075991 0.012615 0.419513 0.396161 3 S -0.003265 0.075991 15.908858 0.283822 -0.034579 -0.040108 4 H -0.024117 0.012615 0.283822 0.634191 0.004489 -0.010605 5 H -0.058112 0.419513 -0.034579 0.004489 0.558379 -0.027719 6 H -0.022125 0.396161 -0.040108 -0.010605 -0.027719 0.564837 7 O 0.188099 0.006073 -0.029974 0.001082 0.007162 -0.005615 8 H -0.010268 -0.028721 0.031440 -0.000202 0.000397 0.000141 9 H 0.407352 -0.022577 -0.013834 0.000037 -0.004334 0.006783 10 H 0.413245 -0.046291 0.015292 -0.000212 -0.000004 -0.006891 7 8 9 10 1 C 0.188099 -0.010268 0.407352 0.413245 2 C 0.006073 -0.028721 -0.022577 -0.046291 3 S -0.029974 0.031440 -0.013834 0.015292 4 H 0.001082 -0.000202 0.000037 -0.000212 5 H 0.007162 0.000397 -0.004334 -0.000004 6 H -0.005615 0.000141 0.006783 -0.006891 7 O 8.076708 0.274107 -0.042067 -0.053867 8 H 0.274107 0.471766 -0.010110 0.010671 9 H -0.042067 -0.010110 0.610857 -0.042583 10 H -0.053867 0.010671 -0.042583 0.598248 Mulliken charges: 1 1 C -0.061045 2 C -0.186098 3 S -0.193643 4 H 0.098900 5 H 0.134809 6 H 0.145141 7 O -0.421708 8 H 0.260779 9 H 0.110474 10 H 0.112391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161820 2 C 0.093851 3 S -0.094742 7 O -0.160929 APT charges: 1 1 C 0.438280 2 C 0.140839 3 S -0.146740 4 H 0.026224 5 H -0.013879 6 H -0.029425 7 O -0.598410 8 H 0.264920 9 H -0.050144 10 H -0.031665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356471 2 C 0.097535 3 S -0.120516 7 O -0.333490 Electronic spatial extent (au): = 444.5000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2553 Y= 0.8386 Z= 0.0161 Tot= 0.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9742 YY= -29.6543 ZZ= -32.8814 XY= -3.2444 XZ= 1.9670 YZ= -0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8042 YY= 4.5157 ZZ= 1.2885 XY= -3.2444 XZ= 1.9670 YZ= -0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5340 YYY= -5.8499 ZZZ= 1.9154 XYY= -0.7169 XXY= 2.9402 XXZ= -1.6327 XZZ= -1.4798 YZZ= 0.0309 YYZ= 0.3619 XYZ= -3.6567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8911 YYYY= -123.3980 ZZZZ= -65.5525 XXXY= -19.2382 XXXZ= -1.0356 YYYX= 5.8520 YYYZ= -2.4149 ZZZX= 2.1186 ZZZY= -1.2425 XXYY= -86.7537 XXZZ= -79.0079 YYZZ= -33.8619 XXYZ= -0.6992 YYXZ= 2.0005 ZZXY= 0.3271 N-N= 1.670594707928D+02 E-N=-1.643996505802D+03 KE= 5.521087524774D+02 Exact polarizability: 58.104 -3.486 50.941 0.418 0.520 44.551 Approx polarizability: 76.384 -6.042 75.714 -1.742 -1.076 66.634 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 0.000165728 -0.000058509 -0.000021587 2 6 0.000298890 0.000357786 -0.000261612 3 16 0.000054807 -0.000065264 -0.000042500 4 1 -0.000196202 0.000131037 0.000068318 5 1 -0.000029946 0.000110882 0.000157120 6 1 -0.000001066 -0.000162954 -0.000014652 7 8 -0.000255789 -0.000267828 0.000022389 8 1 -0.000012863 -0.000035462 0.000042392 9 1 -0.000050190 0.000007954 -0.000003079 10 1 0.000026632 -0.000017643 0.000053211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357786 RMS 0.000141247 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 167.1035073853 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000108 0.000073 0.000014 Rot= 1.000000 0.000058 0.000012 -0.000008 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) = -553.314773515 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.28306114D+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= 4.24D+01 1.79D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85489 -19.13145 -10.22888 -10.21259 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90161 -5.89526 -1.03433 -0.80449 Alpha occ. eigenvalues -- -0.71224 -0.61804 -0.52588 -0.47290 -0.46465 Alpha occ. eigenvalues -- -0.42411 -0.39006 -0.36007 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01141 0.00039 0.01809 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04050 0.06389 0.06834 0.07141 0.08739 Alpha virt. eigenvalues -- 0.09988 0.10392 0.12735 0.13991 0.15796 Alpha virt. eigenvalues -- 0.16366 0.16885 0.18923 0.20735 0.22216 Alpha virt. eigenvalues -- 0.24055 0.24835 0.25898 0.27506 0.29665 Alpha virt. eigenvalues -- 0.31040 0.31934 0.33483 0.35834 0.37019 Alpha virt. eigenvalues -- 0.40819 0.42192 0.43526 0.45188 0.49310 Alpha virt. eigenvalues -- 0.50508 0.53445 0.55277 0.58164 0.60597 Alpha virt. eigenvalues -- 0.63187 0.64236 0.66658 0.69530 0.70358 Alpha virt. eigenvalues -- 0.76160 0.78429 0.81877 0.85720 0.89421 Alpha virt. eigenvalues -- 0.94406 0.97379 1.01830 1.05496 1.06168 Alpha virt. eigenvalues -- 1.10704 1.15957 1.22474 1.24555 1.30357 Alpha virt. eigenvalues -- 1.31135 1.37337 1.43824 1.47490 1.51637 Alpha virt. eigenvalues -- 1.52269 1.60402 1.66688 1.69693 1.73474 Alpha virt. eigenvalues -- 1.74455 1.78168 1.81023 1.86426 1.92444 Alpha virt. eigenvalues -- 1.98548 2.02416 2.05983 2.11469 2.13403 Alpha virt. eigenvalues -- 2.17100 2.19970 2.22841 2.24823 2.26385 Alpha virt. eigenvalues -- 2.30524 2.31837 2.33618 2.39345 2.42987 Alpha virt. eigenvalues -- 2.46371 2.53183 2.61237 2.70613 2.72335 Alpha virt. eigenvalues -- 2.75124 2.77423 2.79779 2.95738 3.13752 Alpha virt. eigenvalues -- 3.21359 3.25020 3.29785 3.34618 3.38862 Alpha virt. eigenvalues -- 3.41898 3.46879 3.51032 3.53893 3.55018 Alpha virt. eigenvalues -- 3.74992 3.90354 4.18980 4.21336 4.40040 Alpha virt. eigenvalues -- 5.04250 5.39267 5.75164 6.87525 6.97251 Alpha virt. eigenvalues -- 7.02172 7.15022 7.31269 7.90551 17.32889 Alpha virt. eigenvalues -- 17.37600 17.55463 23.84599 23.93252 49.93430 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960138 0.210409 -0.003314 -0.024371 -0.058589 -0.022582 2 C 0.210409 5.162086 0.076484 0.012568 0.419937 0.397122 3 S -0.003314 0.076484 15.907269 0.284128 -0.034155 -0.040289 4 H -0.024371 0.012568 0.284128 0.634307 0.004507 -0.010808 5 H -0.058589 0.419937 -0.034155 0.004507 0.558313 -0.027778 6 H -0.022582 0.397122 -0.040289 -0.010808 -0.027778 0.564736 7 O 0.188069 0.006452 -0.030062 0.001160 0.007166 -0.005679 8 H -0.010209 -0.028739 0.031311 -0.000198 0.000395 0.000133 9 H 0.407399 -0.022468 -0.014019 0.000043 -0.004338 0.006825 10 H 0.413374 -0.046480 0.015282 -0.000217 -0.000053 -0.006958 7 8 9 10 1 C 0.188069 -0.010209 0.407399 0.413374 2 C 0.006452 -0.028739 -0.022468 -0.046480 3 S -0.030062 0.031311 -0.014019 0.015282 4 H 0.001160 -0.000198 0.000043 -0.000217 5 H 0.007166 0.000395 -0.004338 -0.000053 6 H -0.005679 0.000133 0.006825 -0.006958 7 O 8.076753 0.274062 -0.042121 -0.054038 8 H 0.274062 0.471873 -0.010098 0.010702 9 H -0.042121 -0.010098 0.611128 -0.042650 10 H -0.054038 0.010702 -0.042650 0.598768 Mulliken charges: 1 1 C -0.060324 2 C -0.187370 3 S -0.192635 4 H 0.098883 5 H 0.134594 6 H 0.145276 7 O -0.421761 8 H 0.260767 9 H 0.110300 10 H 0.112270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162247 2 C 0.092500 3 S -0.093752 7 O -0.160995 APT charges: 1 1 C 0.438322 2 C 0.141709 3 S -0.147445 4 H 0.026699 5 H -0.013921 6 H -0.029657 7 O -0.598571 8 H 0.264997 9 H -0.050262 10 H -0.031872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356188 2 C 0.098132 3 S -0.120746 7 O -0.333573 Electronic spatial extent (au): = 444.3117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.8377 Z= 0.0174 Tot= 0.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9850 YY= -29.6603 ZZ= -32.8751 XY= -3.2248 XZ= 1.9500 YZ= -0.4584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8115 YY= 4.5132 ZZ= 1.2983 XY= -3.2248 XZ= 1.9500 YZ= -0.4584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5035 YYY= -5.8371 ZZZ= 1.9061 XYY= -0.7543 XXY= 2.9507 XXZ= -1.6628 XZZ= -1.4615 YZZ= 0.0203 YYZ= 0.3533 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7365 YYYY= -123.2974 ZZZZ= -65.5293 XXXY= -19.1348 XXXZ= -1.0764 YYYX= 5.8871 YYYZ= -2.4153 ZZZX= 2.1402 ZZZY= -1.2700 XXYY= -86.7626 XXZZ= -78.9671 YYZZ= -33.8677 XXYZ= -0.6809 YYXZ= 1.9934 ZZXY= 0.3323 N-N= 1.671035073853D+02 E-N=-1.644086992308D+03 KE= 5.521130965374D+02 Exact polarizability: 58.091 -3.487 50.912 0.398 0.529 44.550 Approx polarizability: 76.394 -6.040 75.654 -1.795 -1.067 66.663 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 -0.000489224 0.000320499 -0.000523033 2 6 0.000861046 0.000500471 0.000041945 3 16 -0.000335040 0.000118815 0.000267905 4 1 0.000202269 -0.000144171 -0.000081806 5 1 0.000241824 0.000031834 0.000105695 6 1 -0.000008027 -0.000023367 0.000004214 7 8 -0.000321243 -0.000749000 0.000251703 8 1 0.000006275 -0.000015275 -0.000001619 9 1 -0.000090759 -0.000022582 -0.000043666 10 1 -0.000067122 -0.000017224 -0.000021339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861046 RMS 0.000299489 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 166.9918949626 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000108 -0.000073 -0.000014 Rot= 1.000000 -0.000058 -0.000012 0.000008 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) = -553.314773513 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.28479489D+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= 4.23D+01 1.79D+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= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85484 -19.13150 -10.22932 -10.21296 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90155 -5.89523 -1.03347 -0.80426 Alpha occ. eigenvalues -- -0.71186 -0.61824 -0.52526 -0.47287 -0.46430 Alpha occ. eigenvalues -- -0.42381 -0.39042 -0.35986 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01122 0.00039 0.01827 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04029 0.06379 0.06832 0.07139 0.08744 Alpha virt. eigenvalues -- 0.09998 0.10384 0.12707 0.13979 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16863 0.18924 0.20651 0.22126 Alpha virt. eigenvalues -- 0.24049 0.24767 0.25859 0.27513 0.29662 Alpha virt. eigenvalues -- 0.31020 0.31955 0.33475 0.35852 0.37017 Alpha virt. eigenvalues -- 0.40812 0.42197 0.43518 0.45157 0.49219 Alpha virt. eigenvalues -- 0.50501 0.53349 0.55273 0.58211 0.60544 Alpha virt. eigenvalues -- 0.63156 0.64259 0.66631 0.69516 0.70297 Alpha virt. eigenvalues -- 0.76239 0.78348 0.81910 0.85738 0.89528 Alpha virt. eigenvalues -- 0.94227 0.97451 1.01819 1.05521 1.06117 Alpha virt. eigenvalues -- 1.10686 1.16003 1.22340 1.24511 1.30242 Alpha virt. eigenvalues -- 1.31011 1.37222 1.43787 1.47463 1.51598 Alpha virt. eigenvalues -- 1.52220 1.60402 1.66671 1.69738 1.73411 Alpha virt. eigenvalues -- 1.74391 1.78162 1.80897 1.86420 1.92384 Alpha virt. eigenvalues -- 1.98495 2.02508 2.06030 2.11396 2.13404 Alpha virt. eigenvalues -- 2.17022 2.19980 2.22832 2.24776 2.26349 Alpha virt. eigenvalues -- 2.30519 2.31846 2.33531 2.39413 2.42935 Alpha virt. eigenvalues -- 2.46327 2.53074 2.61170 2.70543 2.72326 Alpha virt. eigenvalues -- 2.74931 2.77474 2.79628 2.95647 3.13388 Alpha virt. eigenvalues -- 3.21372 3.24870 3.29805 3.34398 3.39104 Alpha virt. eigenvalues -- 3.41845 3.46698 3.50921 3.53733 3.54994 Alpha virt. eigenvalues -- 3.74803 3.90233 4.18876 4.21307 4.39093 Alpha virt. eigenvalues -- 5.04199 5.38993 5.74691 6.87469 6.97228 Alpha virt. eigenvalues -- 7.02031 7.14863 7.31282 7.90538 17.32894 Alpha virt. eigenvalues -- 17.37587 17.55477 23.84259 23.93128 49.93407 Alpha virt. eigenvalues -- 189.06438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960026 0.209105 -0.003441 -0.024133 -0.057692 -0.022067 2 C 0.209105 5.164029 0.075352 0.013122 0.419325 0.396326 3 S -0.003441 0.075352 15.909865 0.283526 -0.034583 -0.040110 4 H -0.024133 0.013122 0.283526 0.634174 0.004476 -0.010761 5 H -0.057692 0.419325 -0.034583 0.004476 0.558065 -0.027746 6 H -0.022067 0.396326 -0.040110 -0.010761 -0.027746 0.564676 7 O 0.188457 0.006397 -0.029915 0.001047 0.007087 -0.005733 8 H -0.010222 -0.028753 0.031533 -0.000196 0.000401 0.000155 9 H 0.407344 -0.022598 -0.013658 0.000035 -0.004172 0.006740 10 H 0.413408 -0.046361 0.015249 -0.000212 0.000024 -0.006850 7 8 9 10 1 C 0.188457 -0.010222 0.407344 0.413408 2 C 0.006397 -0.028753 -0.022598 -0.046361 3 S -0.029915 0.031533 -0.013658 0.015249 4 H 0.001047 -0.000196 0.000035 -0.000212 5 H 0.007087 0.000401 -0.004172 0.000024 6 H -0.005733 0.000155 0.006740 -0.006850 7 O 8.076831 0.273883 -0.042016 -0.053835 8 H 0.273883 0.472005 -0.010016 0.010639 9 H -0.042016 -0.010016 0.610225 -0.042494 10 H -0.053835 0.010639 -0.042494 0.597974 Mulliken charges: 1 1 C -0.060787 2 C -0.185943 3 S -0.193817 4 H 0.098923 5 H 0.134814 6 H 0.145370 7 O -0.422203 8 H 0.260572 9 H 0.110612 10 H 0.112459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162284 2 C 0.094241 3 S -0.094895 7 O -0.161631 APT charges: 1 1 C 0.437910 2 C 0.140193 3 S -0.146562 4 H 0.026242 5 H -0.013638 6 H -0.029374 7 O -0.597898 8 H 0.264635 9 H -0.049860 10 H -0.031648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356402 2 C 0.097180 3 S -0.120320 7 O -0.333263 Electronic spatial extent (au): = 444.7469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2578 Y= 0.8429 Z= 0.0171 Tot= 0.8816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9847 YY= -29.6468 ZZ= -32.8832 XY= -3.2412 XZ= 1.9704 YZ= -0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8131 YY= 4.5247 ZZ= 1.2883 XY= -3.2412 XZ= 1.9704 YZ= -0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5361 YYY= -5.8286 ZZZ= 1.8967 XYY= -0.6925 XXY= 2.9653 XXZ= -1.6426 XZZ= -1.4838 YZZ= 0.0233 YYZ= 0.3636 XYZ= -3.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1422 YYYY= -123.4517 ZZZZ= -65.5477 XXXY= -19.3339 XXXZ= -1.0592 YYYX= 5.7982 YYYZ= -2.4033 ZZZX= 2.1079 ZZZY= -1.2601 XXYY= -86.8069 XXZZ= -79.0320 YYZZ= -33.9166 XXYZ= -0.6965 YYXZ= 1.9893 ZZXY= 0.2868 N-N= 1.669918949626D+02 E-N=-1.643858170855D+03 KE= 5.521025337047D+02 Exact polarizability: 58.124 -3.454 50.955 0.425 0.523 44.548 Approx polarizability: 76.394 -5.985 75.748 -1.725 -1.075 66.623 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 0.000481882 -0.000320562 0.000516555 2 6 -0.000851556 -0.000489713 -0.000038009 3 16 0.000335572 -0.000124118 -0.000261664 4 1 -0.000201901 0.000149244 0.000080815 5 1 -0.000242308 -0.000036170 -0.000104465 6 1 0.000006417 0.000025348 -0.000006456 7 8 0.000319090 0.000743576 -0.000250815 8 1 -0.000006191 0.000015069 0.000003215 9 1 0.000092042 0.000020439 0.000042544 10 1 0.000066952 0.000016887 0.000018279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851556 RMS 0.000296627 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 167.0527253810 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000075 0.000038 -0.000086 Rot= 1.000000 0.000066 0.000038 0.000008 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) = -553.314772989 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.28315780D+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= 4.23D+01 1.78D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.62D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85494 -19.13145 -10.22919 -10.21271 -7.94132 Alpha occ. eigenvalues -- -5.90506 -5.90166 -5.89533 -1.03387 -0.80442 Alpha occ. eigenvalues -- -0.71195 -0.61805 -0.52552 -0.47282 -0.46440 Alpha occ. eigenvalues -- -0.42394 -0.39019 -0.36012 -0.33224 -0.29400 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01142 0.00049 0.01813 0.02815 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06833 0.07146 0.08753 Alpha virt. eigenvalues -- 0.09991 0.10385 0.12738 0.13990 0.15790 Alpha virt. eigenvalues -- 0.16366 0.16890 0.18919 0.20671 0.22153 Alpha virt. eigenvalues -- 0.24056 0.24788 0.25876 0.27517 0.29668 Alpha virt. eigenvalues -- 0.31035 0.31935 0.33474 0.35838 0.37034 Alpha virt. eigenvalues -- 0.40812 0.42185 0.43507 0.45189 0.49254 Alpha virt. eigenvalues -- 0.50503 0.53398 0.55277 0.58145 0.60576 Alpha virt. eigenvalues -- 0.63154 0.64229 0.66625 0.69526 0.70341 Alpha virt. eigenvalues -- 0.76213 0.78360 0.81920 0.85753 0.89451 Alpha virt. eigenvalues -- 0.94369 0.97372 1.01786 1.05473 1.06176 Alpha virt. eigenvalues -- 1.10684 1.15991 1.22384 1.24566 1.30254 Alpha virt. eigenvalues -- 1.31089 1.37280 1.43738 1.47483 1.51649 Alpha virt. eigenvalues -- 1.52255 1.60443 1.66704 1.69761 1.73470 Alpha virt. eigenvalues -- 1.74403 1.78291 1.80896 1.86434 1.92440 Alpha virt. eigenvalues -- 1.98502 2.02466 2.05940 2.11399 2.13403 Alpha virt. eigenvalues -- 2.17076 2.19945 2.22819 2.24744 2.26376 Alpha virt. eigenvalues -- 2.30504 2.31900 2.33601 2.39338 2.42973 Alpha virt. eigenvalues -- 2.46363 2.53208 2.61268 2.70577 2.72262 Alpha virt. eigenvalues -- 2.75033 2.77468 2.79701 2.95707 3.13533 Alpha virt. eigenvalues -- 3.21416 3.24876 3.29760 3.34483 3.39009 Alpha virt. eigenvalues -- 3.41856 3.46716 3.50999 3.53773 3.54969 Alpha virt. eigenvalues -- 3.74930 3.90238 4.18910 4.21264 4.39328 Alpha virt. eigenvalues -- 5.04226 5.39198 5.74786 6.87485 6.97289 Alpha virt. eigenvalues -- 7.02087 7.14858 7.31283 7.90574 17.32893 Alpha virt. eigenvalues -- 17.37603 17.55477 23.84359 23.93210 49.93413 Alpha virt. eigenvalues -- 189.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958485 0.211402 -0.002444 -0.024233 -0.058092 -0.022261 2 C 0.211402 5.161775 0.075697 0.012494 0.419559 0.396933 3 S -0.002444 0.075697 15.907990 0.284076 -0.034532 -0.040419 4 H -0.024233 0.012494 0.284076 0.634293 0.004530 -0.010876 5 H -0.058092 0.419559 -0.034532 0.004530 0.558368 -0.027720 6 H -0.022261 0.396933 -0.040419 -0.010876 -0.027720 0.564556 7 O 0.187710 0.006361 -0.030100 0.001128 0.007125 -0.005740 8 H -0.009970 -0.028802 0.031338 -0.000195 0.000401 0.000153 9 H 0.407792 -0.022920 -0.014040 0.000041 -0.004250 0.006777 10 H 0.413419 -0.046052 0.015106 -0.000214 -0.000026 -0.006765 7 8 9 10 1 C 0.187710 -0.009970 0.407792 0.413419 2 C 0.006361 -0.028802 -0.022920 -0.046052 3 S -0.030100 0.031338 -0.014040 0.015106 4 H 0.001128 -0.000195 0.000041 -0.000214 5 H 0.007125 0.000401 -0.004250 -0.000026 6 H -0.005740 0.000153 0.006777 -0.006765 7 O 8.077263 0.273839 -0.042090 -0.053610 8 H 0.273839 0.471978 -0.010171 0.010640 9 H -0.042090 -0.010171 0.610871 -0.042554 10 H -0.053610 0.010640 -0.042554 0.597528 Mulliken charges: 1 1 C -0.061808 2 C -0.186447 3 S -0.192672 4 H 0.098955 5 H 0.134637 6 H 0.145360 7 O -0.421887 8 H 0.260790 9 H 0.110544 10 H 0.112529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161264 2 C 0.093550 3 S -0.093717 7 O -0.161097 APT charges: 1 1 C 0.438163 2 C 0.140271 3 S -0.146463 4 H 0.026622 5 H -0.014003 6 H -0.029541 7 O -0.598297 8 H 0.264842 9 H -0.050244 10 H -0.031351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356568 2 C 0.096727 3 S -0.119841 7 O -0.333455 Electronic spatial extent (au): = 444.5120 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2603 Y= 0.8448 Z= 0.0144 Tot= 0.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9711 YY= -29.6762 ZZ= -32.8776 XY= -3.2400 XZ= 1.9611 YZ= -0.4550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7962 YY= 4.4988 ZZ= 1.2974 XY= -3.2400 XZ= 1.9611 YZ= -0.4550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5277 YYY= -5.8066 ZZZ= 1.9135 XYY= -0.7185 XXY= 3.0018 XXZ= -1.6594 XZZ= -1.4528 YZZ= 0.0128 YYZ= 0.3494 XYZ= -3.6449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8015 YYYY= -123.4032 ZZZZ= -65.5423 XXXY= -19.3044 XXXZ= -1.1064 YYYX= 5.7785 YYYZ= -2.3958 ZZZX= 2.0968 ZZZY= -1.2546 XXYY= -86.8008 XXZZ= -79.0148 YYZZ= -33.8885 XXYZ= -0.6880 YYXZ= 1.9909 ZZXY= 0.3232 N-N= 1.670527253810D+02 E-N=-1.643981602227D+03 KE= 5.521073685011D+02 Exact polarizability: 58.103 -3.453 50.901 0.418 0.525 44.546 Approx polarizability: 76.396 -5.971 75.639 -1.759 -1.078 66.656 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 0.000820966 -0.000406720 -0.000250295 2 6 -0.000494785 0.000568772 -0.000016467 3 16 -0.000074869 -0.000275722 0.000048944 4 1 0.000174339 -0.000137914 -0.000077581 5 1 -0.000045431 0.000053328 0.000010659 6 1 -0.000212226 0.000041053 -0.000010769 7 8 -0.000034457 0.000222524 -0.000032025 8 1 -0.000105619 -0.000128293 0.000100367 9 1 -0.000172898 0.000136327 -0.000021359 10 1 0.000144979 -0.000073355 0.000248526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820966 RMS 0.000250897 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 167.0424962703 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000075 -0.000038 0.000086 Rot= 1.000000 -0.000066 -0.000038 -0.000008 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) = -553.314772954 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.28462490D+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= 4.24D+01 1.80D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85479 -19.13149 -10.22902 -10.21283 -7.94115 Alpha occ. eigenvalues -- -5.90490 -5.90150 -5.89516 -1.03393 -0.80432 Alpha occ. eigenvalues -- -0.71215 -0.61823 -0.52562 -0.47295 -0.46456 Alpha occ. eigenvalues -- -0.42398 -0.39029 -0.35982 -0.33171 -0.29420 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01121 0.00030 0.01823 0.02818 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06832 0.07134 0.08730 Alpha virt. eigenvalues -- 0.09994 0.10391 0.12704 0.13981 0.15802 Alpha virt. eigenvalues -- 0.16367 0.16858 0.18928 0.20716 0.22189 Alpha virt. eigenvalues -- 0.24047 0.24815 0.25880 0.27502 0.29660 Alpha virt. eigenvalues -- 0.31025 0.31955 0.33483 0.35849 0.37003 Alpha virt. eigenvalues -- 0.40819 0.42204 0.43536 0.45155 0.49275 Alpha virt. eigenvalues -- 0.50505 0.53394 0.55271 0.58229 0.60565 Alpha virt. eigenvalues -- 0.63187 0.64267 0.66665 0.69519 0.70314 Alpha virt. eigenvalues -- 0.76186 0.78415 0.81867 0.85705 0.89499 Alpha virt. eigenvalues -- 0.94264 0.97457 1.01864 1.05546 1.06107 Alpha virt. eigenvalues -- 1.10704 1.15968 1.22431 1.24500 1.30344 Alpha virt. eigenvalues -- 1.31058 1.37279 1.43872 1.47470 1.51588 Alpha virt. eigenvalues -- 1.52233 1.60361 1.66651 1.69673 1.73416 Alpha virt. eigenvalues -- 1.74443 1.78040 1.81024 1.86411 1.92389 Alpha virt. eigenvalues -- 1.98539 2.02457 2.06073 2.11467 2.13403 Alpha virt. eigenvalues -- 2.17046 2.20007 2.22854 2.24857 2.26358 Alpha virt. eigenvalues -- 2.30539 2.31781 2.33548 2.39415 2.42947 Alpha virt. eigenvalues -- 2.46332 2.53050 2.61139 2.70577 2.72401 Alpha virt. eigenvalues -- 2.75021 2.77432 2.79702 2.95675 3.13604 Alpha virt. eigenvalues -- 3.21311 3.25025 3.29826 3.34528 3.38960 Alpha virt. eigenvalues -- 3.41889 3.46859 3.50954 3.53850 3.55047 Alpha virt. eigenvalues -- 3.74864 3.90348 4.18946 4.21375 4.39805 Alpha virt. eigenvalues -- 5.04223 5.39063 5.75065 6.87509 6.97190 Alpha virt. eigenvalues -- 7.02117 7.15025 7.31268 7.90515 17.32891 Alpha virt. eigenvalues -- 17.37585 17.55463 23.84500 23.93166 49.93423 Alpha virt. eigenvalues -- 189.06414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961705 0.208106 -0.004322 -0.024268 -0.058185 -0.022387 2 C 0.208106 5.164338 0.076139 0.013192 0.419705 0.396519 3 S -0.004322 0.076139 15.909155 0.283579 -0.034206 -0.039982 4 H -0.024268 0.013192 0.283579 0.634188 0.004453 -0.010694 5 H -0.058185 0.419705 -0.034206 0.004453 0.558007 -0.027806 6 H -0.022387 0.396519 -0.039982 -0.010694 -0.027806 0.564856 7 O 0.188814 0.006490 -0.029880 0.001078 0.007128 -0.005673 8 H -0.010464 -0.028688 0.031507 -0.000200 0.000395 0.000136 9 H 0.406949 -0.022145 -0.013638 0.000036 -0.004260 0.006788 10 H 0.413361 -0.046795 0.015427 -0.000215 -0.000002 -0.007044 7 8 9 10 1 C 0.188814 -0.010464 0.406949 0.413361 2 C 0.006490 -0.028688 -0.022145 -0.046795 3 S -0.029880 0.031507 -0.013638 0.015427 4 H 0.001078 -0.000200 0.000036 -0.000215 5 H 0.007128 0.000395 -0.004260 -0.000002 6 H -0.005673 0.000136 0.006788 -0.007044 7 O 8.076335 0.274103 -0.042050 -0.054265 8 H 0.274103 0.471904 -0.009944 0.010702 9 H -0.042050 -0.009944 0.610485 -0.042589 10 H -0.054265 0.010702 -0.042589 0.599216 Mulliken charges: 1 1 C -0.059308 2 C -0.186860 3 S -0.193780 4 H 0.098850 5 H 0.134770 6 H 0.145287 7 O -0.422080 8 H 0.260549 9 H 0.110368 10 H 0.112204 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163264 2 C 0.093197 3 S -0.094930 7 O -0.161531 APT charges: 1 1 C 0.438063 2 C 0.141632 3 S -0.147545 4 H 0.026318 5 H -0.013553 6 H -0.029491 7 O -0.598165 8 H 0.264788 9 H -0.049877 10 H -0.032170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356016 2 C 0.098587 3 S -0.121226 7 O -0.333377 Electronic spatial extent (au): = 444.5468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2516 Y= 0.8358 Z= 0.0201 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9985 YY= -29.6309 ZZ= -32.8809 XY= -3.2261 XZ= 1.9593 YZ= -0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8284 YY= 4.5392 ZZ= 1.2892 XY= -3.2261 XZ= 1.9593 YZ= -0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5118 YYY= -5.8590 ZZZ= 1.8894 XYY= -0.7284 XXY= 2.9141 XXZ= -1.6459 XZZ= -1.4925 YZZ= 0.0308 YYZ= 0.3675 XYZ= -3.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0774 YYYY= -123.3455 ZZZZ= -65.5353 XXXY= -19.1640 XXXZ= -1.0290 YYYX= 5.9070 YYYZ= -2.4231 ZZZX= 2.1512 ZZZY= -1.2755 XXYY= -86.7687 XXZZ= -78.9843 YYZZ= -33.8959 XXYZ= -0.6896 YYXZ= 1.9917 ZZXY= 0.2959 N-N= 1.670424962703D+02 E-N=-1.643963157242D+03 KE= 5.521081935908D+02 Exact polarizability: 58.113 -3.487 50.965 0.406 0.528 44.552 Approx polarizability: 76.393 -6.054 75.763 -1.761 -1.063 66.631 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 -0.000828049 0.000409632 0.000241753 2 6 0.000495474 -0.000563759 0.000021741 3 16 0.000076480 0.000270872 -0.000044194 4 1 -0.000173653 0.000140727 0.000078146 5 1 0.000045165 -0.000053523 -0.000011888 6 1 0.000211123 -0.000039215 0.000007114 7 8 0.000039740 -0.000229021 0.000028659 8 1 0.000100513 0.000133493 -0.000095653 9 1 0.000173168 -0.000137259 0.000029963 10 1 -0.000139959 0.000068053 -0.000255642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828049 RMS 0.000251354 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 167.0365587506 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000123 0.000041 0.000063 Rot= 1.000000 0.000058 -0.000009 -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) = -553.314771360 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 0.28709243D+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= 4.24D+01 1.77D+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= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13145 -10.22916 -10.21274 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90156 -5.89521 -1.03409 -0.80412 Alpha occ. eigenvalues -- -0.71184 -0.61823 -0.52561 -0.47267 -0.46429 Alpha occ. eigenvalues -- -0.42408 -0.38990 -0.35991 -0.33211 -0.29413 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01137 0.00043 0.01818 0.02823 0.03422 Alpha virt. eigenvalues -- 0.04046 0.06383 0.06830 0.07144 0.08746 Alpha virt. eigenvalues -- 0.09995 0.10388 0.12739 0.13989 0.15803 Alpha virt. eigenvalues -- 0.16366 0.16877 0.18928 0.20728 0.22141 Alpha virt. eigenvalues -- 0.24040 0.24804 0.25851 0.27499 0.29674 Alpha virt. eigenvalues -- 0.31048 0.31941 0.33477 0.35840 0.36998 Alpha virt. eigenvalues -- 0.40828 0.42206 0.43522 0.45187 0.49251 Alpha virt. eigenvalues -- 0.50487 0.53417 0.55275 0.58209 0.60557 Alpha virt. eigenvalues -- 0.63166 0.64278 0.66652 0.69516 0.70368 Alpha virt. eigenvalues -- 0.76189 0.78399 0.81891 0.85692 0.89455 Alpha virt. eigenvalues -- 0.94364 0.97415 1.01836 1.05489 1.06101 Alpha virt. eigenvalues -- 1.10692 1.15935 1.22362 1.24530 1.30277 Alpha virt. eigenvalues -- 1.31054 1.37263 1.43853 1.47501 1.51635 Alpha virt. eigenvalues -- 1.52250 1.60448 1.66761 1.69690 1.73424 Alpha virt. eigenvalues -- 1.74376 1.78177 1.80939 1.86409 1.92334 Alpha virt. eigenvalues -- 1.98573 2.02373 2.06043 2.11532 2.13329 Alpha virt. eigenvalues -- 2.17077 2.19963 2.22828 2.24807 2.26356 Alpha virt. eigenvalues -- 2.30557 2.31843 2.33567 2.39352 2.42946 Alpha virt. eigenvalues -- 2.46334 2.53160 2.61153 2.70558 2.72290 Alpha virt. eigenvalues -- 2.74988 2.77418 2.79604 2.95650 3.13304 Alpha virt. eigenvalues -- 3.21361 3.24939 3.29961 3.34550 3.39110 Alpha virt. eigenvalues -- 3.41896 3.46820 3.50937 3.53715 3.55040 Alpha virt. eigenvalues -- 3.74876 3.90283 4.18885 4.21354 4.39153 Alpha virt. eigenvalues -- 5.04224 5.39094 5.75123 6.87525 6.97185 Alpha virt. eigenvalues -- 7.02107 7.15031 7.31255 7.90550 17.32895 Alpha virt. eigenvalues -- 17.37603 17.55463 23.84301 23.93243 49.93423 Alpha virt. eigenvalues -- 189.06445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959069 0.211577 -0.004806 -0.024158 -0.058299 -0.022534 2 C 0.211577 5.162307 0.076606 0.012247 0.419480 0.396879 3 S -0.004806 0.076606 15.908119 0.284173 -0.034279 -0.039945 4 H -0.024158 0.012247 0.284173 0.634381 0.004529 -0.010782 5 H -0.058299 0.419480 -0.034279 0.004529 0.558402 -0.027733 6 H -0.022534 0.396879 -0.039945 -0.010782 -0.027733 0.564485 7 O 0.188369 0.005940 -0.029654 0.001124 0.007168 -0.005600 8 H -0.010426 -0.028791 0.031362 -0.000190 0.000398 0.000141 9 H 0.406869 -0.022086 -0.013644 0.000043 -0.004213 0.006706 10 H 0.413695 -0.046726 0.015290 -0.000216 -0.000000 -0.006857 7 8 9 10 1 C 0.188369 -0.010426 0.406869 0.413695 2 C 0.005940 -0.028791 -0.022086 -0.046726 3 S -0.029654 0.031362 -0.013644 0.015290 4 H 0.001124 -0.000190 0.000043 -0.000216 5 H 0.007168 0.000398 -0.004213 -0.000000 6 H -0.005600 0.000141 0.006706 -0.006857 7 O 8.076435 0.274311 -0.041942 -0.054261 8 H 0.274311 0.471796 -0.010002 0.010702 9 H -0.041942 -0.010002 0.610520 -0.042619 10 H -0.054261 0.010702 -0.042619 0.598789 Mulliken charges: 1 1 C -0.059356 2 C -0.187432 3 S -0.193223 4 H 0.098848 5 H 0.134546 6 H 0.145238 7 O -0.421891 8 H 0.260701 9 H 0.110367 10 H 0.112203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163214 2 C 0.092351 3 S -0.094376 7 O -0.161190 APT charges: 1 1 C 0.439228 2 C 0.140723 3 S -0.146905 4 H 0.026579 5 H -0.014163 6 H -0.029425 7 O -0.598749 8 H 0.264937 9 H -0.050133 10 H -0.032091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357004 2 C 0.097135 3 S -0.120326 7 O -0.333812 Electronic spatial extent (au): = 444.5689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2524 Y= 0.8343 Z= 0.0155 Tot= 0.8718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9790 YY= -29.6605 ZZ= -32.8667 XY= -3.2151 XZ= 1.9549 YZ= -0.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8102 YY= 4.5083 ZZ= 1.3020 XY= -3.2151 XZ= 1.9549 YZ= -0.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5240 YYY= -5.8823 ZZZ= 1.8961 XYY= -0.7412 XXY= 2.9484 XXZ= -1.6799 XZZ= -1.4723 YZZ= 0.0316 YYZ= 0.3610 XYZ= -3.6401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0151 YYYY= -123.3608 ZZZZ= -65.5716 XXXY= -19.1983 XXXZ= -1.1175 YYYX= 5.8882 YYYZ= -2.4155 ZZZX= 2.1114 ZZZY= -1.2760 XXYY= -86.7970 XXZZ= -78.9958 YYZZ= -33.8742 XXYZ= -0.6792 YYXZ= 1.9655 ZZXY= 0.2991 N-N= 1.670365587506D+02 E-N=-1.643950985254D+03 KE= 5.521064870667D+02 Exact polarizability: 58.117 -3.463 50.921 0.407 0.533 44.561 Approx polarizability: 76.406 -5.995 75.667 -1.787 -1.058 66.673 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 0.000657747 0.000602032 0.000983763 2 6 -0.000602464 0.000264288 -0.001196289 3 16 -0.000198810 -0.000113213 0.000460552 4 1 0.000224200 -0.000189414 -0.000102897 5 1 -0.000105560 0.000113225 0.000088610 6 1 -0.000021223 -0.000212920 -0.000085012 7 8 -0.000306322 -0.000604318 -0.000013852 8 1 0.000099000 0.000118635 -0.000090519 9 1 0.000182674 -0.000134726 0.000088297 10 1 0.000070758 0.000156411 -0.000132653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196289 RMS 0.000394566 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 167.0587356660 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000123 -0.000041 -0.000063 Rot= 1.000000 -0.000058 0.000009 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) = -553.314771334 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 0.28052662D+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= 4.23D+01 1.80D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13150 -10.22904 -10.21281 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90161 -5.89528 -1.03371 -0.80462 Alpha occ. eigenvalues -- -0.71225 -0.61806 -0.52553 -0.47309 -0.46467 Alpha occ. eigenvalues -- -0.42383 -0.39057 -0.36002 -0.33185 -0.29407 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01126 0.00036 0.01819 0.02810 0.03424 Alpha virt. eigenvalues -- 0.04033 0.06385 0.06835 0.07136 0.08737 Alpha virt. eigenvalues -- 0.09990 0.10389 0.12703 0.13981 0.15789 Alpha virt. eigenvalues -- 0.16367 0.16871 0.18920 0.20658 0.22201 Alpha virt. eigenvalues -- 0.24062 0.24801 0.25905 0.27519 0.29654 Alpha virt. eigenvalues -- 0.31011 0.31949 0.33480 0.35847 0.37039 Alpha virt. eigenvalues -- 0.40803 0.42183 0.43521 0.45158 0.49276 Alpha virt. eigenvalues -- 0.50523 0.53377 0.55273 0.58165 0.60584 Alpha virt. eigenvalues -- 0.63178 0.64218 0.66637 0.69530 0.70286 Alpha virt. eigenvalues -- 0.76210 0.78378 0.81893 0.85766 0.89498 Alpha virt. eigenvalues -- 0.94269 0.97415 1.01812 1.05532 1.06182 Alpha virt. eigenvalues -- 1.10697 1.16024 1.22452 1.24536 1.30321 Alpha virt. eigenvalues -- 1.31093 1.37295 1.43758 1.47452 1.51604 Alpha virt. eigenvalues -- 1.52238 1.60356 1.66600 1.69741 1.73463 Alpha virt. eigenvalues -- 1.74470 1.78157 1.80978 1.86437 1.92494 Alpha virt. eigenvalues -- 1.98468 2.02552 2.05968 2.11334 2.13475 Alpha virt. eigenvalues -- 2.17046 2.19988 2.22844 2.24794 2.26378 Alpha virt. eigenvalues -- 2.30483 2.31838 2.33583 2.39408 2.42978 Alpha virt. eigenvalues -- 2.46362 2.53096 2.61254 2.70597 2.72372 Alpha virt. eigenvalues -- 2.75066 2.77481 2.79800 2.95730 3.13836 Alpha virt. eigenvalues -- 3.21366 3.24964 3.29617 3.34463 3.38861 Alpha virt. eigenvalues -- 3.41848 3.46758 3.51016 3.53909 3.54974 Alpha virt. eigenvalues -- 3.74919 3.90303 4.18970 4.21289 4.39979 Alpha virt. eigenvalues -- 5.04225 5.39166 5.74728 6.87469 6.97294 Alpha virt. eigenvalues -- 7.02097 7.14853 7.31296 7.90539 17.32888 Alpha virt. eigenvalues -- 17.37584 17.55478 23.84560 23.93134 49.93413 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961104 0.207936 -0.001946 -0.024345 -0.057978 -0.022113 2 C 0.207936 5.163830 0.075224 0.013439 0.419780 0.396562 3 S -0.001946 0.075224 15.909011 0.283482 -0.034460 -0.040455 4 H -0.024345 0.013439 0.283482 0.634099 0.004453 -0.010787 5 H -0.057978 0.419780 -0.034460 0.004453 0.557977 -0.027792 6 H -0.022113 0.396562 -0.040455 -0.010787 -0.027792 0.564929 7 O 0.188147 0.006907 -0.030320 0.001083 0.007085 -0.005813 8 H -0.010004 -0.028701 0.031482 -0.000205 0.000398 0.000148 9 H 0.407879 -0.022989 -0.014035 0.000034 -0.004296 0.006859 10 H 0.413086 -0.046116 0.015241 -0.000213 -0.000028 -0.006950 7 8 9 10 1 C 0.188147 -0.010004 0.407879 0.413086 2 C 0.006907 -0.028701 -0.022989 -0.046116 3 S -0.030320 0.031482 -0.014035 0.015241 4 H 0.001083 -0.000205 0.000034 -0.000213 5 H 0.007085 0.000398 -0.004296 -0.000028 6 H -0.005813 0.000148 0.006859 -0.006950 7 O 8.077160 0.273633 -0.042196 -0.053614 8 H 0.273633 0.472084 -0.010113 0.010639 9 H -0.042196 -0.010113 0.610834 -0.042525 10 H -0.053614 0.010639 -0.042525 0.597954 Mulliken charges: 1 1 C -0.061768 2 C -0.185874 3 S -0.193225 4 H 0.098958 5 H 0.134859 6 H 0.145411 7 O -0.422072 8 H 0.260638 9 H 0.110546 10 H 0.112526 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161304 2 C 0.094397 3 S -0.094267 7 O -0.161434 APT charges: 1 1 C 0.437006 2 C 0.141169 3 S -0.147103 4 H 0.026365 5 H -0.013393 6 H -0.029606 7 O -0.597714 8 H 0.264694 9 H -0.049990 10 H -0.031429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355587 2 C 0.098170 3 S -0.120737 7 O -0.333019 Electronic spatial extent (au): = 444.4897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2595 Y= 0.8463 Z= 0.0190 Tot= 0.8853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9907 YY= -29.6466 ZZ= -32.8917 XY= -3.2510 XZ= 1.9655 YZ= -0.4589 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8144 YY= 4.5297 ZZ= 1.2847 XY= -3.2510 XZ= 1.9655 YZ= -0.4589 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5155 YYY= -5.7832 ZZZ= 1.9067 XYY= -0.7056 XXY= 2.9674 XXZ= -1.6254 XZZ= -1.4730 YZZ= 0.0120 YYZ= 0.3559 XYZ= -3.6599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8638 YYYY= -123.3880 ZZZZ= -65.5058 XXXY= -19.2701 XXXZ= -1.0183 YYYX= 5.7970 YYYZ= -2.4032 ZZZX= 2.1367 ZZZY= -1.2542 XXYY= -86.7725 XXZZ= -79.0034 YYZZ= -33.9102 XXYZ= -0.6983 YYXZ= 2.0172 ZZXY= 0.3200 N-N= 1.670587356660D+02 E-N=-1.643993940960D+03 KE= 5.521091126031D+02 Exact polarizability: 58.098 -3.477 50.946 0.416 0.520 44.538 Approx polarizability: 76.383 -6.029 75.736 -1.733 -1.083 66.613 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 -0.000669644 -0.000600932 -0.000991466 2 6 0.000611434 -0.000256206 0.001202922 3 16 0.000200028 0.000109600 -0.000455216 4 1 -0.000224234 0.000192231 0.000103459 5 1 0.000104436 -0.000116034 -0.000087907 6 1 0.000020660 0.000215189 0.000081582 7 8 0.000310532 0.000597110 0.000012771 8 1 -0.000102635 -0.000115406 0.000093727 9 1 -0.000182509 0.000132580 -0.000087337 10 1 -0.000068069 -0.000158132 0.000127464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202922 RMS 0.000396312 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 167.0092544674 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000023 0.000126 -0.000015 Rot= 1.000000 0.000040 0.000017 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) = -553.314771246 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 0.28251231D+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= 4.24D+01 1.78D+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= 6.23D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85494 -19.13139 -10.22921 -10.21283 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90166 -5.89532 -1.03293 -0.80457 Alpha occ. eigenvalues -- -0.71223 -0.61792 -0.52521 -0.47284 -0.46427 Alpha occ. eigenvalues -- -0.42385 -0.38991 -0.36011 -0.33230 -0.29411 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01140 0.00033 0.01810 0.02816 0.03416 Alpha virt. eigenvalues -- 0.04042 0.06375 0.06831 0.07137 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10386 0.12725 0.13989 0.15794 Alpha virt. eigenvalues -- 0.16365 0.16887 0.18912 0.20619 0.22145 Alpha virt. eigenvalues -- 0.24041 0.24801 0.25863 0.27502 0.29668 Alpha virt. eigenvalues -- 0.31045 0.31936 0.33471 0.35842 0.37011 Alpha virt. eigenvalues -- 0.40819 0.42191 0.43515 0.45174 0.49253 Alpha virt. eigenvalues -- 0.50486 0.53388 0.55276 0.58160 0.60559 Alpha virt. eigenvalues -- 0.63149 0.64224 0.66626 0.69516 0.70339 Alpha virt. eigenvalues -- 0.76169 0.78410 0.81859 0.85721 0.89455 Alpha virt. eigenvalues -- 0.94357 0.97418 1.01858 1.05539 1.06133 Alpha virt. eigenvalues -- 1.10694 1.16006 1.22399 1.24522 1.30313 Alpha virt. eigenvalues -- 1.31060 1.37247 1.43754 1.47485 1.51640 Alpha virt. eigenvalues -- 1.52213 1.60409 1.66668 1.69662 1.73473 Alpha virt. eigenvalues -- 1.74383 1.78119 1.80927 1.86405 1.92424 Alpha virt. eigenvalues -- 1.98525 2.02386 2.05954 2.11359 2.13342 Alpha virt. eigenvalues -- 2.16919 2.19910 2.22810 2.24802 2.26351 Alpha virt. eigenvalues -- 2.30517 2.31809 2.33537 2.39294 2.42921 Alpha virt. eigenvalues -- 2.46259 2.53128 2.61193 2.70598 2.72310 Alpha virt. eigenvalues -- 2.75074 2.77432 2.79709 2.95619 3.13616 Alpha virt. eigenvalues -- 3.21306 3.25007 3.29743 3.34538 3.38802 Alpha virt. eigenvalues -- 3.41861 3.46823 3.50933 3.53853 3.54949 Alpha virt. eigenvalues -- 3.74911 3.90310 4.18920 4.21327 4.39824 Alpha virt. eigenvalues -- 5.04210 5.38905 5.74427 6.87454 6.97249 Alpha virt. eigenvalues -- 7.02018 7.14795 7.31327 7.90543 17.32882 Alpha virt. eigenvalues -- 17.37591 17.55460 23.84481 23.92975 49.93426 Alpha virt. eigenvalues -- 189.06437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961682 0.209311 -0.003850 -0.024221 -0.058493 -0.022522 2 C 0.209311 5.162854 0.076615 0.012459 0.419731 0.396797 3 S -0.003850 0.076615 15.907790 0.284150 -0.034423 -0.039960 4 H -0.024221 0.012459 0.284150 0.634080 0.004514 -0.010741 5 H -0.058493 0.419731 -0.034423 0.004514 0.558493 -0.027764 6 H -0.022522 0.396797 -0.039960 -0.010741 -0.027764 0.564624 7 O 0.188348 0.006436 -0.029995 0.001115 0.007158 -0.005709 8 H -0.010268 -0.028565 0.031309 -0.000201 0.000397 0.000143 9 H 0.407125 -0.022377 -0.013806 0.000040 -0.004306 0.006784 10 H 0.413178 -0.046334 0.015261 -0.000216 -0.000029 -0.006944 7 8 9 10 1 C 0.188348 -0.010268 0.407125 0.413178 2 C 0.006436 -0.028565 -0.022377 -0.046334 3 S -0.029995 0.031309 -0.013806 0.015261 4 H 0.001115 -0.000201 0.000040 -0.000216 5 H 0.007158 0.000397 -0.004306 -0.000029 6 H -0.005709 0.000143 0.006784 -0.006944 7 O 8.076874 0.273835 -0.041755 -0.053550 8 H 0.273835 0.472126 -0.009968 0.010597 9 H -0.041755 -0.009968 0.609914 -0.042506 10 H -0.053550 0.010597 -0.042506 0.597963 Mulliken charges: 1 1 C -0.060292 2 C -0.186927 3 S -0.193090 4 H 0.099021 5 H 0.134722 6 H 0.145292 7 O -0.422757 8 H 0.260596 9 H 0.110856 10 H 0.112580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163144 2 C 0.093086 3 S -0.094070 7 O -0.162160 APT charges: 1 1 C 0.436246 2 C 0.141421 3 S -0.146950 4 H 0.026694 5 H -0.013935 6 H -0.029324 7 O -0.597524 8 H 0.264277 9 H -0.049414 10 H -0.031491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355342 2 C 0.098162 3 S -0.120256 7 O -0.333247 Electronic spatial extent (au): = 444.6021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2631 Y= 0.8514 Z= 0.0121 Tot= 0.8912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9950 YY= -29.6635 ZZ= -32.8687 XY= -3.2520 XZ= 1.9566 YZ= -0.4551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8193 YY= 4.5123 ZZ= 1.3070 XY= -3.2520 XZ= 1.9566 YZ= -0.4551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4556 YYY= -5.8218 ZZZ= 1.8904 XYY= -0.7189 XXY= 2.9926 XXZ= -1.6670 XZZ= -1.4711 YZZ= 0.0341 YYZ= 0.3573 XYZ= -3.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9577 YYYY= -123.5274 ZZZZ= -65.5313 XXXY= -19.3025 XXXZ= -1.0663 YYYX= 5.7940 YYYZ= -2.3776 ZZZX= 2.1553 ZZZY= -1.2447 XXYY= -86.8205 XXZZ= -78.9838 YYZZ= -33.8973 XXYZ= -0.6783 YYXZ= 1.9895 ZZXY= 0.2885 N-N= 1.670092544674D+02 E-N=-1.643894434548D+03 KE= 5.521043749673D+02 Exact polarizability: 58.109 -3.458 50.942 0.394 0.523 44.550 Approx polarizability: 76.405 -5.994 75.718 -1.806 -1.079 66.661 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 -0.000734592 -0.001469207 0.000595729 2 6 0.000459355 0.000431544 -0.000338509 3 16 -0.000245513 -0.000011442 0.000375036 4 1 0.000138099 -0.000127460 -0.000069311 5 1 -0.000044343 0.000110743 0.000100508 6 1 0.000182338 -0.000164355 -0.000007407 7 8 0.000436043 0.001519466 -0.000686264 8 1 -0.000051858 -0.000005009 0.000024100 9 1 -0.000017304 -0.000137332 0.000041685 10 1 -0.000122226 -0.000146948 -0.000035569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519466 RMS 0.000480368 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 167.0862612736 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000023 -0.000126 0.000015 Rot= 1.000000 -0.000040 -0.000017 -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) = -553.314771169 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 0.28540424D+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= 4.23D+01 1.79D+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= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85479 -19.13156 -10.22899 -10.21272 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90150 -5.89517 -1.03487 -0.80418 Alpha occ. eigenvalues -- -0.71187 -0.61837 -0.52593 -0.47292 -0.46469 Alpha occ. eigenvalues -- -0.42407 -0.39058 -0.35982 -0.33166 -0.29409 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01122 0.00045 0.01826 0.02816 0.03431 Alpha virt. eigenvalues -- 0.04036 0.06392 0.06835 0.07143 0.08747 Alpha virt. eigenvalues -- 0.09995 0.10391 0.12717 0.13982 0.15798 Alpha virt. eigenvalues -- 0.16369 0.16861 0.18935 0.20762 0.22203 Alpha virt. eigenvalues -- 0.24062 0.24803 0.25894 0.27517 0.29659 Alpha virt. eigenvalues -- 0.31014 0.31954 0.33486 0.35845 0.37026 Alpha virt. eigenvalues -- 0.40812 0.42198 0.43528 0.45171 0.49275 Alpha virt. eigenvalues -- 0.50522 0.53407 0.55273 0.58215 0.60583 Alpha virt. eigenvalues -- 0.63194 0.64272 0.66664 0.69530 0.70315 Alpha virt. eigenvalues -- 0.76230 0.78367 0.81926 0.85737 0.89496 Alpha virt. eigenvalues -- 0.94277 0.97412 1.01790 1.05481 1.06149 Alpha virt. eigenvalues -- 1.10694 1.15954 1.22415 1.24544 1.30285 Alpha virt. eigenvalues -- 1.31087 1.37312 1.43857 1.47468 1.51598 Alpha virt. eigenvalues -- 1.52274 1.60395 1.66692 1.69769 1.73414 Alpha virt. eigenvalues -- 1.74464 1.78213 1.80990 1.86441 1.92403 Alpha virt. eigenvalues -- 1.98515 2.02538 2.06059 2.11506 2.13462 Alpha virt. eigenvalues -- 2.17202 2.20045 2.22863 2.24798 2.26383 Alpha virt. eigenvalues -- 2.30525 2.31874 2.33614 2.39466 2.43001 Alpha virt. eigenvalues -- 2.46439 2.53129 2.61213 2.70556 2.72351 Alpha virt. eigenvalues -- 2.74981 2.77467 2.79693 2.95766 3.13522 Alpha virt. eigenvalues -- 3.21423 3.24892 3.29845 3.34474 3.39162 Alpha virt. eigenvalues -- 3.41882 3.46752 3.51020 3.53772 3.55067 Alpha virt. eigenvalues -- 3.74883 3.90278 4.18935 4.21317 4.39309 Alpha virt. eigenvalues -- 5.04240 5.39350 5.75436 6.87541 6.97230 Alpha virt. eigenvalues -- 7.02186 7.15089 7.31222 7.90546 17.32901 Alpha virt. eigenvalues -- 17.37597 17.55481 23.84379 23.93405 49.93411 Alpha virt. eigenvalues -- 189.06443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958518 0.210187 -0.002909 -0.024283 -0.057790 -0.022126 2 C 0.210187 5.163260 0.075231 0.013230 0.419535 0.396651 3 S -0.002909 0.075231 15.909332 0.283505 -0.034315 -0.040440 4 H -0.024283 0.013230 0.283505 0.634401 0.004469 -0.010827 5 H -0.057790 0.419535 -0.034315 0.004469 0.557884 -0.027761 6 H -0.022126 0.396651 -0.040440 -0.010827 -0.027761 0.564789 7 O 0.188173 0.006416 -0.029983 0.001092 0.007095 -0.005704 8 H -0.010167 -0.028924 0.031536 -0.000193 0.000399 0.000146 9 H 0.407621 -0.022690 -0.013871 0.000037 -0.004203 0.006781 10 H 0.413603 -0.046508 0.015270 -0.000213 0.000002 -0.006864 7 8 9 10 1 C 0.188173 -0.010167 0.407621 0.413603 2 C 0.006416 -0.028924 -0.022690 -0.046508 3 S -0.029983 0.031536 -0.013871 0.015270 4 H 0.001092 -0.000193 0.000037 -0.000213 5 H 0.007095 0.000399 -0.004203 0.000002 6 H -0.005704 0.000146 0.006781 -0.006864 7 O 8.076705 0.274109 -0.042386 -0.054326 8 H 0.274109 0.471756 -0.010147 0.010745 9 H -0.042386 -0.010147 0.611447 -0.042639 10 H -0.054326 0.010745 -0.042639 0.598784 Mulliken charges: 1 1 C -0.060827 2 C -0.186389 3 S -0.193356 4 H 0.098783 5 H 0.134685 6 H 0.145355 7 O -0.421190 8 H 0.260742 9 H 0.110052 10 H 0.112146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161371 2 C 0.093651 3 S -0.094573 7 O -0.160449 APT charges: 1 1 C 0.440019 2 C 0.140455 3 S -0.147050 4 H 0.026247 5 H -0.013622 6 H -0.029706 7 O -0.598952 8 H 0.265356 9 H -0.050714 10 H -0.032033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357272 2 C 0.097128 3 S -0.120803 7 O -0.333597 Electronic spatial extent (au): = 444.4564 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2488 Y= 0.8291 Z= 0.0224 Tot= 0.8659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9746 YY= -29.6436 ZZ= -32.8897 XY= -3.2141 XZ= 1.9637 YZ= -0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8053 YY= 4.5257 ZZ= 1.2796 XY= -3.2141 XZ= 1.9637 YZ= -0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5842 YYY= -5.8437 ZZZ= 1.9125 XYY= -0.7280 XXY= 2.9231 XXZ= -1.6383 XZZ= -1.4742 YZZ= 0.0095 YYZ= 0.3595 XYZ= -3.6528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9206 YYYY= -123.2216 ZZZZ= -65.5460 XXXY= -19.1657 XXXZ= -1.0693 YYYX= 5.8911 YYYZ= -2.4410 ZZZX= 2.0928 ZZZY= -1.2856 XXYY= -86.7491 XXZZ= -79.0153 YYZZ= -33.8870 XXYZ= -0.6991 YYXZ= 1.9931 ZZXY= 0.3305 N-N= 1.670862612736D+02 E-N=-1.644050972626D+03 KE= 5.521112994335D+02 Exact polarizability: 58.106 -3.482 50.925 0.429 0.530 44.548 Approx polarizability: 76.383 -6.030 75.685 -1.714 -1.063 66.625 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 0.000738334 0.001495023 -0.000608452 2 6 -0.000457423 -0.000428677 0.000343419 3 16 0.000246659 0.000009463 -0.000372348 4 1 -0.000138548 0.000129690 0.000071857 5 1 0.000044238 -0.000112171 -0.000100491 6 1 -0.000183594 0.000166345 0.000003216 7 8 -0.000442133 -0.001549880 0.000696540 8 1 0.000050614 0.000006129 -0.000021695 9 1 0.000019496 0.000136363 -0.000044159 10 1 0.000122355 0.000147715 0.000032114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549880 RMS 0.000487605 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 167.0573590944 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000055 0.000112 -0.000038 Rot= 1.000000 0.000031 0.000017 -0.000003 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) = -553.314769550 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.28352014D+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= 4.23D+01 1.78D+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= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85497 -19.13155 -10.22899 -10.21281 -7.94134 Alpha occ. eigenvalues -- -5.90508 -5.90169 -5.89535 -1.03430 -0.80428 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52543 -0.47302 -0.46449 Alpha occ. eigenvalues -- -0.42407 -0.39015 -0.36022 -0.33216 -0.29405 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00043 0.01816 0.02813 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06388 0.06829 0.07139 0.08743 Alpha virt. eigenvalues -- 0.09993 0.10382 0.12724 0.13992 0.15795 Alpha virt. eigenvalues -- 0.16356 0.16888 0.18917 0.20708 0.22148 Alpha virt. eigenvalues -- 0.24033 0.24815 0.25856 0.27524 0.29660 Alpha virt. eigenvalues -- 0.31032 0.31934 0.33467 0.35839 0.37024 Alpha virt. eigenvalues -- 0.40813 0.42205 0.43532 0.45167 0.49271 Alpha virt. eigenvalues -- 0.50500 0.53435 0.55256 0.58172 0.60545 Alpha virt. eigenvalues -- 0.63182 0.64214 0.66658 0.69505 0.70323 Alpha virt. eigenvalues -- 0.76169 0.78395 0.81819 0.85711 0.89431 Alpha virt. eigenvalues -- 0.94329 0.97431 1.01895 1.05513 1.06108 Alpha virt. eigenvalues -- 1.10671 1.15962 1.22401 1.24486 1.30268 Alpha virt. eigenvalues -- 1.31131 1.37304 1.43814 1.47476 1.51585 Alpha virt. eigenvalues -- 1.52246 1.60364 1.66632 1.69762 1.73497 Alpha virt. eigenvalues -- 1.74448 1.78043 1.80988 1.86426 1.92560 Alpha virt. eigenvalues -- 1.98521 2.02365 2.06020 2.11327 2.13361 Alpha virt. eigenvalues -- 2.17167 2.19934 2.22843 2.24831 2.26386 Alpha virt. eigenvalues -- 2.30503 2.31792 2.33583 2.39380 2.42976 Alpha virt. eigenvalues -- 2.46325 2.52975 2.61331 2.70677 2.72378 Alpha virt. eigenvalues -- 2.75060 2.77533 2.79645 2.95587 3.13514 Alpha virt. eigenvalues -- 3.21449 3.24957 3.29900 3.34503 3.38908 Alpha virt. eigenvalues -- 3.41946 3.46876 3.50968 3.53799 3.55004 Alpha virt. eigenvalues -- 3.74889 3.90344 4.18945 4.21314 4.39361 Alpha virt. eigenvalues -- 5.04246 5.39395 5.74838 6.87455 6.97360 Alpha virt. eigenvalues -- 7.02163 7.14790 7.31279 7.90560 17.32878 Alpha virt. eigenvalues -- 17.37580 17.55455 23.84402 23.93225 49.93412 Alpha virt. eigenvalues -- 189.06460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958759 0.211968 -0.003677 -0.024135 -0.057983 -0.022539 2 C 0.211968 5.161007 0.076050 0.012706 0.419536 0.396584 3 S -0.003677 0.076050 15.908105 0.283818 -0.034322 -0.039721 4 H -0.024135 0.012706 0.283818 0.634089 0.004492 -0.010738 5 H -0.057983 0.419536 -0.034322 0.004492 0.558250 -0.027801 6 H -0.022539 0.396584 -0.039721 -0.010738 -0.027801 0.564799 7 O 0.188040 0.006254 -0.030183 0.001123 0.007081 -0.005693 8 H -0.010411 -0.028721 0.031660 -0.000211 0.000403 0.000152 9 H 0.408439 -0.022968 -0.013843 0.000041 -0.004219 0.006767 10 H 0.412941 -0.046553 0.015363 -0.000216 -0.000017 -0.006930 7 8 9 10 1 C 0.188040 -0.010411 0.408439 0.412941 2 C 0.006254 -0.028721 -0.022968 -0.046553 3 S -0.030183 0.031660 -0.013843 0.015363 4 H 0.001123 -0.000211 0.000041 -0.000216 5 H 0.007081 0.000403 -0.004219 -0.000017 6 H -0.005693 0.000152 0.006767 -0.006930 7 O 8.077360 0.273544 -0.042383 -0.053650 8 H 0.273544 0.472324 -0.010209 0.010723 9 H -0.042383 -0.010209 0.610567 -0.042543 10 H -0.053650 0.010723 -0.042543 0.598703 Mulliken charges: 1 1 C -0.061402 2 C -0.185863 3 S -0.193251 4 H 0.099032 5 H 0.134580 6 H 0.145119 7 O -0.421494 8 H 0.260746 9 H 0.110353 10 H 0.112179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161130 2 C 0.093836 3 S -0.094218 7 O -0.160748 APT charges: 1 1 C 0.438212 2 C 0.140817 3 S -0.146976 4 H 0.026657 5 H -0.013832 6 H -0.029549 7 O -0.597927 8 H 0.264976 9 H -0.050157 10 H -0.032221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355834 2 C 0.097436 3 S -0.120319 7 O -0.332951 Electronic spatial extent (au): = 444.4998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2599 Y= 0.8436 Z= 0.0154 Tot= 0.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9879 YY= -29.6688 ZZ= -32.8758 XY= -3.2424 XZ= 1.9527 YZ= -0.4437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8104 YY= 4.5087 ZZ= 1.3017 XY= -3.2424 XZ= 1.9527 YZ= -0.4437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4887 YYY= -5.7806 ZZZ= 1.8998 XYY= -0.6943 XXY= 2.9570 XXZ= -1.6616 XZZ= -1.4831 YZZ= 0.0099 YYZ= 0.3584 XYZ= -3.6604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9442 YYYY= -123.4300 ZZZZ= -65.5456 XXXY= -19.1896 XXXZ= -1.0846 YYYX= 5.7627 YYYZ= -2.4229 ZZZX= 2.1088 ZZZY= -1.2809 XXYY= -86.8133 XXZZ= -78.9697 YYZZ= -33.8846 XXYZ= -0.6877 YYXZ= 1.9802 ZZXY= 0.3097 N-N= 1.670573590944D+02 E-N=-1.643990218172D+03 KE= 5.521084214007D+02 Exact polarizability: 58.111 -3.468 50.923 0.413 0.547 44.551 Approx polarizability: 76.399 -5.996 75.687 -1.771 -1.025 66.651 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 0.000212966 0.000806928 -0.000199007 2 6 -0.000654480 -0.000133723 -0.000413417 3 16 -0.000054345 0.000061595 0.000285590 4 1 0.000061958 -0.000039885 -0.000014427 5 1 0.000032785 -0.000032223 -0.000021086 6 1 0.000441257 -0.000163669 -0.000013749 7 8 0.000250181 -0.000230248 0.000156292 8 1 -0.000256092 -0.000363406 0.000239455 9 1 0.000269730 0.000388893 -0.000001000 10 1 -0.000303961 -0.000294261 -0.000018651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806928 RMS 0.000286924 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 167.0378204022 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000055 -0.000112 0.000038 Rot= 1.000000 -0.000031 -0.000017 0.000003 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) = -553.314769552 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.28442581D+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= 4.23D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85476 -19.13140 -10.22921 -10.21274 -7.94113 Alpha occ. eigenvalues -- -5.90487 -5.90147 -5.89514 -1.03350 -0.80446 Alpha occ. eigenvalues -- -0.71214 -0.61825 -0.52571 -0.47275 -0.46446 Alpha occ. eigenvalues -- -0.42384 -0.39033 -0.35971 -0.33179 -0.29415 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01127 0.00036 0.01820 0.02819 0.03422 Alpha virt. eigenvalues -- 0.04041 0.06379 0.06836 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09992 0.10394 0.12719 0.13978 0.15797 Alpha virt. eigenvalues -- 0.16376 0.16860 0.18930 0.20677 0.22194 Alpha virt. eigenvalues -- 0.24071 0.24788 0.25900 0.27494 0.29668 Alpha virt. eigenvalues -- 0.31027 0.31956 0.33490 0.35848 0.37014 Alpha virt. eigenvalues -- 0.40819 0.42184 0.43512 0.45178 0.49258 Alpha virt. eigenvalues -- 0.50508 0.53357 0.55291 0.58202 0.60596 Alpha virt. eigenvalues -- 0.63157 0.64283 0.66632 0.69540 0.70332 Alpha virt. eigenvalues -- 0.76230 0.78381 0.81967 0.85750 0.89519 Alpha virt. eigenvalues -- 0.94305 0.97399 1.01753 1.05506 1.06176 Alpha virt. eigenvalues -- 1.10718 1.15997 1.22413 1.24579 1.30330 Alpha virt. eigenvalues -- 1.31017 1.37254 1.43798 1.47477 1.51651 Alpha virt. eigenvalues -- 1.52244 1.60440 1.66719 1.69670 1.73388 Alpha virt. eigenvalues -- 1.74402 1.78283 1.80939 1.86421 1.92269 Alpha virt. eigenvalues -- 1.98519 2.02555 2.05991 2.11539 2.13443 Alpha virt. eigenvalues -- 2.16962 2.20019 2.22829 2.24768 2.26350 Alpha virt. eigenvalues -- 2.30533 2.31893 2.33565 2.39374 2.42945 Alpha virt. eigenvalues -- 2.46372 2.53264 2.61088 2.70476 2.72289 Alpha virt. eigenvalues -- 2.74995 2.77364 2.79761 2.95796 3.13625 Alpha virt. eigenvalues -- 3.21279 3.24943 3.29679 3.34506 3.39063 Alpha virt. eigenvalues -- 3.41801 3.46702 3.50987 3.53826 3.55009 Alpha virt. eigenvalues -- 3.74904 3.90240 4.18909 4.21323 4.39772 Alpha virt. eigenvalues -- 5.04203 5.38867 5.75009 6.87538 6.97118 Alpha virt. eigenvalues -- 7.02040 7.15096 7.31271 7.90530 17.32905 Alpha virt. eigenvalues -- 17.37608 17.55485 23.84456 23.93151 49.93423 Alpha virt. eigenvalues -- 189.06419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961441 0.207550 -0.003091 -0.024367 -0.058297 -0.022109 2 C 0.207550 5.165094 0.075806 0.012980 0.419732 0.396861 3 S -0.003091 0.075806 15.909005 0.283840 -0.034416 -0.040681 4 H -0.024367 0.012980 0.283840 0.634391 0.004491 -0.010830 5 H -0.058297 0.419732 -0.034416 0.004491 0.558125 -0.027725 6 H -0.022109 0.396861 -0.040681 -0.010830 -0.027725 0.564615 7 O 0.188488 0.006584 -0.029798 0.001084 0.007172 -0.005720 8 H -0.010027 -0.028771 0.031188 -0.000184 0.000393 0.000137 9 H 0.406311 -0.022104 -0.013833 0.000036 -0.004290 0.006798 10 H 0.413832 -0.046288 0.015169 -0.000213 -0.000011 -0.006877 7 8 9 10 1 C 0.188488 -0.010027 0.406311 0.413832 2 C 0.006584 -0.028771 -0.022104 -0.046288 3 S -0.029798 0.031188 -0.013833 0.015169 4 H 0.001084 -0.000184 0.000036 -0.000213 5 H 0.007172 0.000393 -0.004290 -0.000011 6 H -0.005720 0.000137 0.006798 -0.006877 7 O 8.076252 0.274395 -0.041757 -0.054226 8 H 0.274395 0.471559 -0.009908 0.010619 9 H -0.041757 -0.009908 0.610787 -0.042600 10 H -0.054226 0.010619 -0.042600 0.598044 Mulliken charges: 1 1 C -0.059731 2 C -0.187444 3 S -0.193189 4 H 0.098771 5 H 0.134826 6 H 0.145531 7 O -0.422474 8 H 0.260599 9 H 0.110560 10 H 0.112550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163380 2 C 0.092913 3 S -0.094417 7 O -0.161875 APT charges: 1 1 C 0.438030 2 C 0.141066 3 S -0.147024 4 H 0.026284 5 H -0.013724 6 H -0.029478 7 O -0.598548 8 H 0.264659 9 H -0.049966 10 H -0.031298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356765 2 C 0.097864 3 S -0.120740 7 O -0.333889 Electronic spatial extent (au): = 444.5590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2521 Y= 0.8370 Z= 0.0191 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9817 YY= -29.6383 ZZ= -32.8828 XY= -3.2235 XZ= 1.9676 YZ= -0.4708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8141 YY= 4.5293 ZZ= 1.2848 XY= -3.2235 XZ= 1.9676 YZ= -0.4708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5507 YYY= -5.8853 ZZZ= 1.9030 XYY= -0.7525 XXY= 2.9585 XXZ= -1.6436 XZZ= -1.4620 YZZ= 0.0335 YYZ= 0.3585 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9344 YYYY= -123.3188 ZZZZ= -65.5324 XXXY= -19.2780 XXXZ= -1.0511 YYYX= 5.9231 YYYZ= -2.3963 ZZZX= 2.1393 ZZZY= -1.2495 XXYY= -86.7565 XXZZ= -79.0295 YYZZ= -33.9000 XXYZ= -0.6898 YYXZ= 2.0022 ZZXY= 0.3095 N-N= 1.670378204022D+02 E-N=-1.643954422077D+03 KE= 5.521071167443D+02 Exact polarizability: 58.105 -3.472 50.945 0.411 0.506 44.547 Approx polarizability: 76.391 -6.028 75.716 -1.749 -1.117 66.636 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 -0.000222140 -0.000795542 0.000190683 2 6 0.000656262 0.000136858 0.000427697 3 16 0.000055798 -0.000062841 -0.000284052 4 1 -0.000062727 0.000041137 0.000017786 5 1 -0.000032826 0.000031329 0.000019816 6 1 -0.000442613 0.000164676 0.000002497 7 8 -0.000236451 0.000211850 -0.000160246 8 1 0.000243518 0.000372750 -0.000230138 9 1 -0.000268937 -0.000388563 0.000004406 10 1 0.000310116 0.000288348 0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795542 RMS 0.000285806 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 167.0239995976 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000012 0.000107 -0.000041 Rot= 1.000000 -0.000043 -0.000026 -0.000006 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) = -553.314768690 A.U. after 7 cycles NFock= 7 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 0.28768774D+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= 4.23D+01 1.78D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85488 -19.13150 -10.22921 -10.21285 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90159 -5.89526 -1.03376 -0.80431 Alpha occ. eigenvalues -- -0.71203 -0.61806 -0.52549 -0.47230 -0.46448 Alpha occ. eigenvalues -- -0.42421 -0.39068 -0.36004 -0.33175 -0.29412 Alpha occ. eigenvalues -- -0.25480 Alpha virt. eigenvalues -- -0.01125 0.00042 0.01815 0.02815 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06392 0.06830 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09989 0.10380 0.12705 0.13967 0.15804 Alpha virt. eigenvalues -- 0.16365 0.16869 0.18909 0.20680 0.22155 Alpha virt. eigenvalues -- 0.24044 0.24821 0.25869 0.27494 0.29655 Alpha virt. eigenvalues -- 0.31030 0.31952 0.33480 0.35818 0.37018 Alpha virt. eigenvalues -- 0.40808 0.42198 0.43506 0.45181 0.49265 Alpha virt. eigenvalues -- 0.50484 0.53415 0.55270 0.58150 0.60552 Alpha virt. eigenvalues -- 0.63165 0.64214 0.66658 0.69530 0.70320 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81807 0.85709 0.89443 Alpha virt. eigenvalues -- 0.94381 0.97439 1.01884 1.05446 1.06164 Alpha virt. eigenvalues -- 1.10686 1.15918 1.22391 1.24500 1.30291 Alpha virt. eigenvalues -- 1.31042 1.37284 1.43789 1.47454 1.51594 Alpha virt. eigenvalues -- 1.52227 1.60335 1.66800 1.69570 1.73467 Alpha virt. eigenvalues -- 1.74401 1.78091 1.80939 1.86436 1.92415 Alpha virt. eigenvalues -- 1.98507 2.02486 2.05858 2.11353 2.13338 Alpha virt. eigenvalues -- 2.17030 2.19988 2.22835 2.24809 2.26398 Alpha virt. eigenvalues -- 2.30516 2.31820 2.33583 2.39344 2.42898 Alpha virt. eigenvalues -- 2.46287 2.53126 2.61173 2.70595 2.72435 Alpha virt. eigenvalues -- 2.75053 2.77388 2.79672 2.95582 3.13376 Alpha virt. eigenvalues -- 3.21459 3.24782 3.29863 3.34620 3.39005 Alpha virt. eigenvalues -- 3.41904 3.46804 3.50947 3.53788 3.54967 Alpha virt. eigenvalues -- 3.74857 3.90307 4.18922 4.21243 4.39337 Alpha virt. eigenvalues -- 5.04212 5.39144 5.74740 6.87471 6.97263 Alpha virt. eigenvalues -- 7.02091 7.14839 7.31276 7.90542 17.32890 Alpha virt. eigenvalues -- 17.37586 17.55477 23.84379 23.93103 49.93419 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961748 0.210412 -0.004426 -0.024140 -0.058917 -0.021894 2 C 0.210412 5.161026 0.076945 0.012794 0.419977 0.396907 3 S -0.004426 0.076945 15.907978 0.283797 -0.033753 -0.040498 4 H -0.024140 0.012794 0.283797 0.634221 0.004453 -0.010771 5 H -0.058917 0.419977 -0.033753 0.004453 0.558282 -0.027873 6 H -0.021894 0.396907 -0.040498 -0.010771 -0.027873 0.564507 7 O 0.187808 0.006532 -0.029949 0.001093 0.007147 -0.005772 8 H -0.010434 -0.028624 0.031494 -0.000211 0.000398 0.000147 9 H 0.407231 -0.022350 -0.013760 0.000040 -0.004254 0.006720 10 H 0.412989 -0.046374 0.015301 -0.000214 -0.000018 -0.006886 7 8 9 10 1 C 0.187808 -0.010434 0.407231 0.412989 2 C 0.006532 -0.028624 -0.022350 -0.046374 3 S -0.029949 0.031494 -0.013760 0.015301 4 H 0.001093 -0.000211 0.000040 -0.000214 5 H 0.007147 0.000398 -0.004254 -0.000018 6 H -0.005772 0.000147 0.006720 -0.006886 7 O 8.076681 0.273883 -0.041844 -0.053671 8 H 0.273883 0.472062 -0.010018 0.010663 9 H -0.041844 -0.010018 0.610086 -0.042604 10 H -0.053671 0.010663 -0.042604 0.598456 Mulliken charges: 1 1 C -0.060379 2 C -0.187245 3 S -0.193128 4 H 0.098939 5 H 0.134557 6 H 0.145413 7 O -0.421909 8 H 0.260640 9 H 0.110753 10 H 0.112358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162733 2 C 0.092725 3 S -0.094189 7 O -0.161269 APT charges: 1 1 C 0.437870 2 C 0.141059 3 S -0.147004 4 H 0.026504 5 H -0.014007 6 H -0.029347 7 O -0.598108 8 H 0.264780 9 H -0.049764 10 H -0.031983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356123 2 C 0.097704 3 S -0.120499 7 O -0.333328 Electronic spatial extent (au): = 444.5932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2556 Y= 0.8434 Z= 0.0164 Tot= 0.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0000 YY= -29.6529 ZZ= -32.8723 XY= -3.2512 XZ= 1.9750 YZ= -0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8249 YY= 4.5222 ZZ= 1.3028 XY= -3.2512 XZ= 1.9750 YZ= -0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5126 YYY= -5.8144 ZZZ= 1.9045 XYY= -0.7243 XXY= 2.9471 XXZ= -1.6443 XZZ= -1.4742 YZZ= 0.0261 YYZ= 0.3594 XYZ= -3.6420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0355 YYYY= -123.4353 ZZZZ= -65.5428 XXXY= -19.2155 XXXZ= -1.0862 YYYX= 5.7710 YYYZ= -2.4091 ZZZX= 2.1211 ZZZY= -1.2564 XXYY= -86.8285 XXZZ= -78.9923 YYZZ= -33.9013 XXYZ= -0.6921 YYXZ= 1.9926 ZZXY= 0.3215 N-N= 1.670239995976D+02 E-N=-1.643923119154D+03 KE= 5.521050197977D+02 Exact polarizability: 58.105 -3.482 50.959 0.435 0.516 44.552 Approx polarizability: 76.373 -6.031 75.746 -1.708 -1.090 66.643 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 0.000301281 -0.000035783 0.001157346 2 6 -0.000584144 -0.000016053 -0.000504920 3 16 0.000241623 0.000214636 -0.000365454 4 1 -0.000131384 0.000132255 0.000070749 5 1 0.000740238 -0.000215713 0.000069709 6 1 -0.000455316 0.000011359 -0.000062490 7 8 0.000103979 0.000373569 -0.000492134 8 1 -0.000098823 -0.000125908 0.000083934 9 1 0.000078596 -0.000156864 0.000101438 10 1 -0.000196052 -0.000181498 -0.000058178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157346 RMS 0.000349163 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 167.0712114074 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000012 -0.000107 0.000041 Rot= 1.000000 0.000043 0.000026 0.000006 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) = -553.314768709 A.U. after 7 cycles NFock= 7 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 0.27917952D+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= 4.24D+01 1.79D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85485 -19.13145 -10.22899 -10.21270 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90157 -5.89523 -1.03405 -0.80444 Alpha occ. eigenvalues -- -0.71206 -0.61822 -0.52565 -0.47347 -0.46449 Alpha occ. eigenvalues -- -0.42371 -0.38979 -0.35990 -0.33222 -0.29408 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.01137 0.00036 0.01821 0.02817 0.03424 Alpha virt. eigenvalues -- 0.04036 0.06376 0.06836 0.07140 0.08740 Alpha virt. eigenvalues -- 0.09997 0.10396 0.12737 0.14003 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16879 0.18939 0.20705 0.22187 Alpha virt. eigenvalues -- 0.24057 0.24782 0.25890 0.27524 0.29673 Alpha virt. eigenvalues -- 0.31030 0.31937 0.33477 0.35869 0.37019 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43537 0.45165 0.49264 Alpha virt. eigenvalues -- 0.50524 0.53379 0.55278 0.58224 0.60588 Alpha virt. eigenvalues -- 0.63178 0.64281 0.66630 0.69513 0.70332 Alpha virt. eigenvalues -- 0.76187 0.78385 0.81979 0.85748 0.89508 Alpha virt. eigenvalues -- 0.94255 0.97391 1.01765 1.05573 1.06119 Alpha virt. eigenvalues -- 1.10703 1.16043 1.22423 1.24564 1.30302 Alpha virt. eigenvalues -- 1.31109 1.37274 1.43822 1.47498 1.51640 Alpha virt. eigenvalues -- 1.52265 1.60469 1.66557 1.69856 1.73421 Alpha virt. eigenvalues -- 1.74445 1.78239 1.80983 1.86410 1.92414 Alpha virt. eigenvalues -- 1.98529 2.02444 2.06153 2.11513 2.13467 Alpha virt. eigenvalues -- 2.17092 2.19963 2.22837 2.24788 2.26334 Alpha virt. eigenvalues -- 2.30526 2.31862 2.33565 2.39408 2.43023 Alpha virt. eigenvalues -- 2.46406 2.53130 2.61233 2.70562 2.72224 Alpha virt. eigenvalues -- 2.75003 2.77519 2.79732 2.95802 3.13762 Alpha virt. eigenvalues -- 3.21265 3.25109 3.29720 3.34395 3.38972 Alpha virt. eigenvalues -- 3.41840 3.46772 3.51009 3.53838 3.55046 Alpha virt. eigenvalues -- 3.74938 3.90278 4.18928 4.21397 4.39797 Alpha virt. eigenvalues -- 5.04237 5.39117 5.75113 6.87523 6.97216 Alpha virt. eigenvalues -- 7.02112 7.15047 7.31276 7.90548 17.32893 Alpha virt. eigenvalues -- 17.37602 17.55463 23.84476 23.93272 49.93417 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958431 0.209095 -0.002346 -0.024364 -0.057363 -0.022755 2 C 0.209095 5.165124 0.074912 0.012898 0.419268 0.396539 3 S -0.002346 0.074912 15.909142 0.283855 -0.034990 -0.039903 4 H -0.024364 0.012898 0.283855 0.634261 0.004530 -0.010797 5 H -0.057363 0.419268 -0.034990 0.004530 0.558110 -0.027652 6 H -0.022755 0.396539 -0.039903 -0.010797 -0.027652 0.564911 7 O 0.188715 0.006314 -0.030026 0.001113 0.007106 -0.005640 8 H -0.009998 -0.028871 0.031353 -0.000184 0.000399 0.000141 9 H 0.407513 -0.022716 -0.013918 0.000037 -0.004255 0.006846 10 H 0.413797 -0.046476 0.015231 -0.000215 -0.000009 -0.006921 7 8 9 10 1 C 0.188715 -0.009998 0.407513 0.413797 2 C 0.006314 -0.028871 -0.022716 -0.046476 3 S -0.030026 0.031353 -0.013918 0.015231 4 H 0.001113 -0.000184 0.000037 -0.000215 5 H 0.007106 0.000399 -0.004255 -0.000009 6 H -0.005640 0.000141 0.006846 -0.006921 7 O 8.076913 0.274061 -0.042296 -0.054202 8 H 0.274061 0.471818 -0.010097 0.010679 9 H -0.042296 -0.010097 0.611268 -0.042540 10 H -0.054202 0.010679 -0.042540 0.598285 Mulliken charges: 1 1 C -0.060726 2 C -0.186087 3 S -0.193311 4 H 0.098865 5 H 0.134855 6 H 0.145231 7 O -0.422058 8 H 0.260699 9 H 0.110159 10 H 0.112372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161805 2 C 0.093999 3 S -0.094445 7 O -0.161359 APT charges: 1 1 C 0.438371 2 C 0.140812 3 S -0.146999 4 H 0.026436 5 H -0.013539 6 H -0.029680 7 O -0.598362 8 H 0.264852 9 H -0.050357 10 H -0.031534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356481 2 C 0.097593 3 S -0.120564 7 O -0.333510 Electronic spatial extent (au): = 444.4658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2563 Y= 0.8371 Z= 0.0181 Tot= 0.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9696 YY= -29.6545 ZZ= -32.8862 XY= -3.2149 XZ= 1.9454 YZ= -0.4555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7995 YY= 4.5156 ZZ= 1.2839 XY= -3.2149 XZ= 1.9454 YZ= -0.4555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5268 YYY= -5.8522 ZZZ= 1.8983 XYY= -0.7226 XXY= 2.9689 XXZ= -1.6610 XZZ= -1.4711 YZZ= 0.0174 YYZ= 0.3575 XYZ= -3.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8435 YYYY= -123.3164 ZZZZ= -65.5345 XXXY= -19.2526 XXXZ= -1.0493 YYYX= 5.9138 YYYZ= -2.4096 ZZZX= 2.1271 ZZZY= -1.2739 XXYY= -86.7411 XXZZ= -79.0068 YYZZ= -33.8833 XXYZ= -0.6853 YYXZ= 1.9901 ZZXY= 0.2975 N-N= 1.670712114074D+02 E-N=-1.644021580114D+03 KE= 5.521105307208D+02 Exact polarizability: 58.110 -3.459 50.908 0.389 0.537 44.546 Approx polarizability: 76.416 -5.994 75.658 -1.812 -1.051 66.644 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 -0.000308133 0.000035653 -0.001162616 2 6 0.000591546 0.000041196 0.000504675 3 16 -0.000239322 -0.000218904 0.000366735 4 1 0.000130738 -0.000130805 -0.000067534 5 1 -0.000746711 0.000197154 -0.000060976 6 1 0.000455484 -0.000008537 0.000057537 7 8 -0.000102656 -0.000377579 0.000491649 8 1 0.000097573 0.000127391 -0.000081081 9 1 -0.000077136 0.000155172 -0.000102525 10 1 0.000198618 0.000179260 0.000054136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162616 RMS 0.000350518 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 167.0414879574 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000267 -0.000000 -0.000000 Rot= 1.000000 0.000038 0.000027 -0.000051 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) = -553.314767416 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 0.28441952D+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= 4.23D+01 1.76D+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= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85509 -19.13128 -10.22899 -10.21269 -7.94145 Alpha occ. eigenvalues -- -5.90520 -5.90179 -5.89546 -1.03362 -0.80437 Alpha occ. eigenvalues -- -0.71210 -0.61817 -0.52545 -0.47263 -0.46456 Alpha occ. eigenvalues -- -0.42334 -0.39052 -0.35981 -0.33222 -0.29390 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01130 0.00036 0.01817 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06388 0.06835 0.07142 0.08754 Alpha virt. eigenvalues -- 0.09992 0.10383 0.12729 0.13960 0.15818 Alpha virt. eigenvalues -- 0.16362 0.16867 0.18933 0.20684 0.22127 Alpha virt. eigenvalues -- 0.24061 0.24815 0.25866 0.27500 0.29649 Alpha virt. eigenvalues -- 0.31045 0.31934 0.33479 0.35832 0.37008 Alpha virt. eigenvalues -- 0.40800 0.42194 0.43534 0.45167 0.49262 Alpha virt. eigenvalues -- 0.50534 0.53411 0.55289 0.58186 0.60589 Alpha virt. eigenvalues -- 0.63162 0.64293 0.66647 0.69523 0.70294 Alpha virt. eigenvalues -- 0.76227 0.78347 0.81724 0.85774 0.89481 Alpha virt. eigenvalues -- 0.94471 0.97397 1.01807 1.05524 1.06109 Alpha virt. eigenvalues -- 1.10652 1.15969 1.22418 1.24598 1.30268 Alpha virt. eigenvalues -- 1.31109 1.37270 1.43794 1.47469 1.51616 Alpha virt. eigenvalues -- 1.52231 1.60351 1.66561 1.69705 1.73416 Alpha virt. eigenvalues -- 1.74421 1.78204 1.81033 1.86408 1.92392 Alpha virt. eigenvalues -- 1.98534 2.02293 2.05938 2.11388 2.13423 Alpha virt. eigenvalues -- 2.17001 2.19903 2.22852 2.24815 2.26372 Alpha virt. eigenvalues -- 2.30450 2.31725 2.33557 2.39333 2.42876 Alpha virt. eigenvalues -- 2.46299 2.53169 2.61173 2.70566 2.72466 Alpha virt. eigenvalues -- 2.74945 2.77402 2.79582 2.95728 3.13647 Alpha virt. eigenvalues -- 3.21441 3.25048 3.29824 3.34601 3.39183 Alpha virt. eigenvalues -- 3.41789 3.46921 3.50978 3.53796 3.55033 Alpha virt. eigenvalues -- 3.74833 3.90234 4.18933 4.21412 4.39416 Alpha virt. eigenvalues -- 5.04232 5.38994 5.74996 6.87523 6.97187 Alpha virt. eigenvalues -- 7.02085 7.15030 7.31297 7.90596 17.32867 Alpha virt. eigenvalues -- 17.37566 17.55441 23.84406 23.93165 49.93426 Alpha virt. eigenvalues -- 189.06490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960532 0.209646 -0.003197 -0.024124 -0.058388 -0.023307 2 C 0.209646 5.163317 0.075866 0.012622 0.419547 0.396919 3 S -0.003197 0.075866 15.906810 0.283923 -0.033926 -0.039710 4 H -0.024124 0.012622 0.283923 0.634086 0.004469 -0.010726 5 H -0.058388 0.419547 -0.033926 0.004469 0.558468 -0.027838 6 H -0.023307 0.396919 -0.039710 -0.010726 -0.027838 0.565261 7 O 0.188117 0.006233 -0.029745 0.001112 0.007156 -0.005649 8 H -0.010095 -0.028834 0.031312 -0.000199 0.000395 0.000143 9 H 0.406698 -0.022291 -0.013788 0.000037 -0.004311 0.006844 10 H 0.413937 -0.046375 0.015198 -0.000212 -0.000000 -0.006877 7 8 9 10 1 C 0.188117 -0.010095 0.406698 0.413937 2 C 0.006233 -0.028834 -0.022291 -0.046375 3 S -0.029745 0.031312 -0.013788 0.015198 4 H 0.001112 -0.000199 0.000037 -0.000212 5 H 0.007156 0.000395 -0.004311 -0.000000 6 H -0.005649 0.000143 0.006844 -0.006877 7 O 8.077223 0.274219 -0.042016 -0.054083 8 H 0.274219 0.471774 -0.010047 0.010637 9 H -0.042016 -0.010047 0.611198 -0.042603 10 H -0.054083 0.010637 -0.042603 0.597957 Mulliken charges: 1 1 C -0.059819 2 C -0.186649 3 S -0.192742 4 H 0.099012 5 H 0.134429 6 H 0.144939 7 O -0.422565 8 H 0.260695 9 H 0.110279 10 H 0.112422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162881 2 C 0.092719 3 S -0.093730 7 O -0.161870 APT charges: 1 1 C 0.438817 2 C 0.139950 3 S -0.145073 4 H 0.026655 5 H -0.013991 6 H -0.029820 7 O -0.599064 8 H 0.264733 9 H -0.050652 10 H -0.031555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356610 2 C 0.096139 3 S -0.118418 7 O -0.334331 Electronic spatial extent (au): = 444.5662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2591 Y= 0.8337 Z= 0.0173 Tot= 0.8732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9722 YY= -29.6395 ZZ= -32.8899 XY= -3.2491 XZ= 1.9492 YZ= -0.4591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8050 YY= 4.5277 ZZ= 1.2773 XY= -3.2491 XZ= 1.9492 YZ= -0.4591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4849 YYY= -5.8634 ZZZ= 1.8977 XYY= -0.7360 XXY= 2.9464 XXZ= -1.6512 XZZ= -1.4592 YZZ= 0.0149 YYZ= 0.3609 XYZ= -3.6541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8613 YYYY= -123.3265 ZZZZ= -65.5600 XXXY= -19.2791 XXXZ= -1.0554 YYYX= 5.8454 YYYZ= -2.4058 ZZZX= 2.0980 ZZZY= -1.2579 XXYY= -86.7777 XXZZ= -79.0174 YYZZ= -33.8958 XXYZ= -0.6822 YYXZ= 1.9925 ZZXY= 0.2979 N-N= 1.670414879574D+02 E-N=-1.643959297362D+03 KE= 5.521064367230D+02 Exact polarizability: 58.083 -3.468 50.935 0.403 0.517 44.556 Approx polarizability: 76.327 -6.001 75.688 -1.769 -1.089 66.645 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 0.000429440 -0.000805498 -0.000502292 2 6 -0.001644834 0.000624183 0.000279383 3 16 0.000014688 0.000208468 0.000057307 4 1 -0.000044568 0.000039230 0.000023997 5 1 0.000554937 -0.000192629 -0.000026788 6 1 0.000673568 -0.000210013 0.000063267 7 8 -0.000278714 -0.000021516 0.000171420 8 1 0.000136728 0.000213772 -0.000143702 9 1 -0.000190892 -0.000053695 -0.000047702 10 1 0.000349647 0.000197698 0.000125110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644834 RMS 0.000430832 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 167.0536920542 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000267 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000027 0.000051 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) = -553.314767394 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.28328008D+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= 4.24D+01 1.81D+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= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85465 -19.13167 -10.22921 -10.21286 -7.94102 Alpha occ. eigenvalues -- -5.90476 -5.90137 -5.89504 -1.03418 -0.80438 Alpha occ. eigenvalues -- -0.71200 -0.61811 -0.52569 -0.47314 -0.46440 Alpha occ. eigenvalues -- -0.42457 -0.38995 -0.36013 -0.33173 -0.29430 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01133 0.00042 0.01819 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06830 0.07139 0.08729 Alpha virt. eigenvalues -- 0.09993 0.10393 0.12713 0.14011 0.15773 Alpha virt. eigenvalues -- 0.16371 0.16880 0.18915 0.20702 0.22215 Alpha virt. eigenvalues -- 0.24042 0.24788 0.25890 0.27519 0.29678 Alpha virt. eigenvalues -- 0.31014 0.31956 0.33478 0.35855 0.37029 Alpha virt. eigenvalues -- 0.40831 0.42195 0.43509 0.45179 0.49267 Alpha virt. eigenvalues -- 0.50473 0.53381 0.55260 0.58187 0.60552 Alpha virt. eigenvalues -- 0.63180 0.64203 0.66642 0.69522 0.70360 Alpha virt. eigenvalues -- 0.76170 0.78429 0.82062 0.85685 0.89469 Alpha virt. eigenvalues -- 0.94163 0.97433 1.01843 1.05495 1.06175 Alpha virt. eigenvalues -- 1.10738 1.15991 1.22395 1.24466 1.30324 Alpha virt. eigenvalues -- 1.31043 1.37289 1.43816 1.47484 1.51622 Alpha virt. eigenvalues -- 1.52256 1.60453 1.66793 1.69731 1.73469 Alpha virt. eigenvalues -- 1.74425 1.78132 1.80883 1.86437 1.92435 Alpha virt. eigenvalues -- 1.98507 2.02618 2.06073 2.11471 2.13392 Alpha virt. eigenvalues -- 2.17121 2.20046 2.22821 2.24784 2.26363 Alpha virt. eigenvalues -- 2.30578 2.31969 2.33593 2.39418 2.43045 Alpha virt. eigenvalues -- 2.46387 2.53094 2.61233 2.70588 2.72199 Alpha virt. eigenvalues -- 2.75112 2.77499 2.79821 2.95654 3.13486 Alpha virt. eigenvalues -- 3.21284 3.24858 3.29755 3.34413 3.38787 Alpha virt. eigenvalues -- 3.41959 3.46657 3.50976 3.53833 3.54982 Alpha virt. eigenvalues -- 3.74961 3.90352 4.18910 4.21230 4.39718 Alpha virt. eigenvalues -- 5.04217 5.39268 5.74855 6.87470 6.97292 Alpha virt. eigenvalues -- 7.02119 7.14856 7.31255 7.90494 17.32916 Alpha virt. eigenvalues -- 17.37622 17.55499 23.84449 23.93210 49.93410 Alpha virt. eigenvalues -- 189.06390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959676 0.209851 -0.003565 -0.024379 -0.057889 -0.021341 2 C 0.209851 5.162837 0.075983 0.013064 0.419709 0.396524 3 S -0.003565 0.075983 15.910308 0.283733 -0.034814 -0.040690 4 H -0.024379 0.013064 0.283733 0.634396 0.004513 -0.010842 5 H -0.057889 0.419709 -0.034814 0.004513 0.557910 -0.027689 6 H -0.021341 0.396524 -0.040690 -0.010842 -0.027689 0.564147 7 O 0.188410 0.006614 -0.030234 0.001096 0.007098 -0.005764 8 H -0.010341 -0.028657 0.031535 -0.000196 0.000401 0.000145 9 H 0.408039 -0.022770 -0.013890 0.000040 -0.004199 0.006721 10 H 0.412840 -0.046471 0.015334 -0.000217 -0.000028 -0.006930 7 8 9 10 1 C 0.188410 -0.010341 0.408039 0.412840 2 C 0.006614 -0.028657 -0.022770 -0.046471 3 S -0.030234 0.031535 -0.013890 0.015334 4 H 0.001096 -0.000196 0.000040 -0.000217 5 H 0.007098 0.000401 -0.004199 -0.000028 6 H -0.005764 0.000145 0.006721 -0.006930 7 O 8.076373 0.273726 -0.042122 -0.053790 8 H 0.273726 0.472104 -0.010068 0.010705 9 H -0.042122 -0.010068 0.610153 -0.042541 10 H -0.053790 0.010705 -0.042541 0.598784 Mulliken charges: 1 1 C -0.061301 2 C -0.186684 3 S -0.193700 4 H 0.098792 5 H 0.134987 6 H 0.145720 7 O -0.421408 8 H 0.260645 9 H 0.110636 10 H 0.112314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161648 2 C 0.094023 3 S -0.094908 7 O -0.160762 APT charges: 1 1 C 0.437412 2 C 0.141919 3 S -0.148930 4 H 0.026284 5 H -0.013557 6 H -0.029195 7 O -0.597405 8 H 0.264899 9 H -0.049468 10 H -0.031960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355985 2 C 0.099167 3 S -0.122646 7 O -0.332506 Electronic spatial extent (au): = 444.4928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2528 Y= 0.8468 Z= 0.0171 Tot= 0.8839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9974 YY= -29.6678 ZZ= -32.8687 XY= -3.2170 XZ= 1.9712 YZ= -0.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8194 YY= 4.5102 ZZ= 1.3093 XY= -3.2170 XZ= 1.9712 YZ= -0.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5546 YYY= -5.8030 ZZZ= 1.9048 XYY= -0.7109 XXY= 2.9695 XXZ= -1.6541 XZZ= -1.4860 YZZ= 0.0284 YYZ= 0.3559 XYZ= -3.6460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0177 YYYY= -123.4242 ZZZZ= -65.5181 XXXY= -19.1890 XXXZ= -1.0800 YYYX= 5.8397 YYYZ= -2.4133 ZZZX= 2.1504 ZZZY= -1.2729 XXYY= -86.7921 XXZZ= -78.9817 YYZZ= -33.8890 XXYZ= -0.6952 YYXZ= 1.9900 ZZXY= 0.3211 N-N= 1.670536920542D+02 E-N=-1.643985311372D+03 KE= 5.521090881372D+02 Exact polarizability: 58.134 -3.472 50.933 0.420 0.536 44.543 Approx polarizability: 76.464 -6.024 75.716 -1.751 -1.052 66.642 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 -0.000435392 0.000806274 0.000498680 2 6 0.001647442 -0.000602730 -0.000260857 3 16 -0.000011202 -0.000212071 -0.000056413 4 1 0.000043953 -0.000038178 -0.000020541 5 1 -0.000558236 0.000179777 0.000029657 6 1 -0.000673395 0.000209262 -0.000081944 7 8 0.000282293 0.000018361 -0.000173402 8 1 -0.000139404 -0.000212154 0.000147239 9 1 0.000191979 0.000052058 0.000047590 10 1 -0.000348037 -0.000200600 -0.000130011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647442 RMS 0.000430152 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 167.0600129329 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000112 0.000130 -0.000040 Rot= 1.000000 -0.000114 0.000027 0.000010 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) = -553.314766010 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.28282811D+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= 4.24D+01 1.80D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.01D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85493 -19.13184 -10.22904 -10.21273 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03436 -0.80438 Alpha occ. eigenvalues -- -0.71199 -0.61794 -0.52591 -0.47307 -0.46421 Alpha occ. eigenvalues -- -0.42361 -0.39019 -0.36054 -0.33222 -0.29429 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01134 0.00039 0.01819 0.02825 0.03416 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06834 0.07139 0.08741 Alpha virt. eigenvalues -- 0.09983 0.10390 0.12721 0.13985 0.15809 Alpha virt. eigenvalues -- 0.16347 0.16898 0.18926 0.20715 0.22150 Alpha virt. eigenvalues -- 0.24025 0.24791 0.25870 0.27499 0.29669 Alpha virt. eigenvalues -- 0.31023 0.31940 0.33459 0.35841 0.37056 Alpha virt. eigenvalues -- 0.40804 0.42175 0.43538 0.45148 0.49253 Alpha virt. eigenvalues -- 0.50490 0.53410 0.55318 0.58156 0.60536 Alpha virt. eigenvalues -- 0.63175 0.64205 0.66587 0.69503 0.70290 Alpha virt. eigenvalues -- 0.76214 0.78393 0.81905 0.85759 0.89509 Alpha virt. eigenvalues -- 0.94344 0.97404 1.01844 1.05473 1.06135 Alpha virt. eigenvalues -- 1.10668 1.15930 1.22424 1.24558 1.30326 Alpha virt. eigenvalues -- 1.30985 1.37271 1.43847 1.47467 1.51624 Alpha virt. eigenvalues -- 1.52217 1.60378 1.66550 1.69746 1.73534 Alpha virt. eigenvalues -- 1.74432 1.78178 1.81010 1.86415 1.92440 Alpha virt. eigenvalues -- 1.98474 2.02499 2.05737 2.11385 2.13482 Alpha virt. eigenvalues -- 2.17165 2.19997 2.22837 2.24793 2.26358 Alpha virt. eigenvalues -- 2.30524 2.31816 2.33534 2.39393 2.42852 Alpha virt. eigenvalues -- 2.46404 2.53276 2.61342 2.70692 2.72320 Alpha virt. eigenvalues -- 2.74966 2.77418 2.79573 2.95651 3.13552 Alpha virt. eigenvalues -- 3.21313 3.24995 3.29746 3.34441 3.39131 Alpha virt. eigenvalues -- 3.41946 3.46781 3.50998 3.53827 3.55054 Alpha virt. eigenvalues -- 3.74946 3.90323 4.18884 4.21406 4.39378 Alpha virt. eigenvalues -- 5.04188 5.39446 5.74746 6.87468 6.97290 Alpha virt. eigenvalues -- 7.02058 7.14797 7.31219 7.90548 17.32883 Alpha virt. eigenvalues -- 17.37594 17.55472 23.84428 23.93200 49.93380 Alpha virt. eigenvalues -- 189.06446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962374 0.209771 -0.003702 -0.024236 -0.058026 -0.022745 2 C 0.209771 5.162024 0.076441 0.012873 0.419890 0.396821 3 S -0.003702 0.076441 15.908666 0.283815 -0.034612 -0.040011 4 H -0.024236 0.012873 0.283815 0.634109 0.004494 -0.010801 5 H -0.058026 0.419890 -0.034612 0.004494 0.558071 -0.027685 6 H -0.022745 0.396821 -0.040011 -0.010801 -0.027685 0.564853 7 O 0.187848 0.006646 -0.030277 0.001097 0.007045 -0.005595 8 H -0.010100 -0.028849 0.031527 -0.000197 0.000407 0.000140 9 H 0.406740 -0.023223 -0.013597 0.000036 -0.004253 0.006843 10 H 0.413850 -0.046309 0.015170 -0.000214 -0.000028 -0.006941 7 8 9 10 1 C 0.187848 -0.010100 0.406740 0.413850 2 C 0.006646 -0.028849 -0.023223 -0.046309 3 S -0.030277 0.031527 -0.013597 0.015170 4 H 0.001097 -0.000197 0.000036 -0.000214 5 H 0.007045 0.000407 -0.004253 -0.000028 6 H -0.005595 0.000140 0.006843 -0.006941 7 O 8.076439 0.273429 -0.041304 -0.054476 8 H 0.273429 0.472353 -0.010109 0.010778 9 H -0.041304 -0.010109 0.610828 -0.042469 10 H -0.054476 0.010778 -0.042469 0.598478 Mulliken charges: 1 1 C -0.061775 2 C -0.186085 3 S -0.193421 4 H 0.099024 5 H 0.134696 6 H 0.145120 7 O -0.420851 8 H 0.260621 9 H 0.110509 10 H 0.112161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160895 2 C 0.093732 3 S -0.094397 7 O -0.160229 APT charges: 1 1 C 0.437791 2 C 0.140779 3 S -0.147268 4 H 0.026534 5 H -0.013663 6 H -0.029724 7 O -0.596944 8 H 0.264706 9 H -0.050404 10 H -0.031806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355581 2 C 0.097392 3 S -0.120734 7 O -0.332238 Electronic spatial extent (au): = 444.4863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2592 Y= 0.8427 Z= 0.0161 Tot= 0.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9818 YY= -29.6790 ZZ= -32.8786 XY= -3.2338 XZ= 1.9475 YZ= -0.4627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8020 YY= 4.5008 ZZ= 1.3012 XY= -3.2338 XZ= 1.9475 YZ= -0.4627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5319 YYY= -5.7958 ZZZ= 1.9102 XYY= -0.6851 XXY= 2.9505 XXZ= -1.6193 XZZ= -1.4748 YZZ= 0.0192 YYZ= 0.3469 XYZ= -3.6527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8217 YYYY= -123.4468 ZZZZ= -65.5604 XXXY= -19.1916 XXXZ= -1.1059 YYYX= 5.7986 YYYZ= -2.4026 ZZZX= 2.1174 ZZZY= -1.2755 XXYY= -86.8190 XXZZ= -79.0051 YYZZ= -33.8736 XXYZ= -0.6848 YYXZ= 1.9960 ZZXY= 0.3045 N-N= 1.670600129329D+02 E-N=-1.643994551525D+03 KE= 5.521086167341D+02 Exact polarizability: 58.137 -3.463 50.908 0.392 0.512 44.557 Approx polarizability: 76.463 -5.989 75.664 -1.809 -1.102 66.668 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 0.000134249 0.001316284 0.000398294 2 6 -0.000319860 -0.000278605 0.000330452 3 16 0.000003370 -0.000054557 0.000025589 4 1 0.000008451 -0.000004454 0.000000663 5 1 -0.000113734 0.000023118 0.000066313 6 1 0.000259275 0.000122629 0.000032606 7 8 0.000886660 -0.000185497 -0.001016493 8 1 -0.000330088 -0.000536801 0.000335916 9 1 -0.000606877 -0.000704340 0.000015877 10 1 0.000078554 0.000302223 -0.000189217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316284 RMS 0.000434552 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 167.0351228025 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000112 -0.000130 0.000040 Rot= 1.000000 0.000114 -0.000027 -0.000010 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) = -553.314766049 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 0.28492134D+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= 4.23D+01 1.77D+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= 6.20D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.85D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85480 -19.13111 -10.22916 -10.21282 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89517 -1.03344 -0.80436 Alpha occ. eigenvalues -- -0.71211 -0.61835 -0.52523 -0.47270 -0.46475 Alpha occ. eigenvalues -- -0.42431 -0.39029 -0.35939 -0.33173 -0.29391 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01128 0.00039 0.01817 0.02808 0.03430 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06831 0.07141 0.08742 Alpha virt. eigenvalues -- 0.10003 0.10386 0.12721 0.13985 0.15782 Alpha virt. eigenvalues -- 0.16384 0.16851 0.18921 0.20671 0.22193 Alpha virt. eigenvalues -- 0.24078 0.24812 0.25886 0.27519 0.29659 Alpha virt. eigenvalues -- 0.31036 0.31949 0.33498 0.35846 0.36981 Alpha virt. eigenvalues -- 0.40827 0.42214 0.43506 0.45197 0.49277 Alpha virt. eigenvalues -- 0.50517 0.53379 0.55234 0.58215 0.60606 Alpha virt. eigenvalues -- 0.63167 0.64289 0.66706 0.69543 0.70364 Alpha virt. eigenvalues -- 0.76183 0.78383 0.81882 0.85704 0.89441 Alpha virt. eigenvalues -- 0.94290 0.97425 1.01804 1.05547 1.06147 Alpha virt. eigenvalues -- 1.10720 1.16031 1.22388 1.24507 1.30273 Alpha virt. eigenvalues -- 1.31160 1.37279 1.43773 1.47487 1.51615 Alpha virt. eigenvalues -- 1.52271 1.60425 1.66807 1.69690 1.73348 Alpha virt. eigenvalues -- 1.74417 1.78154 1.80908 1.86433 1.92388 Alpha virt. eigenvalues -- 1.98565 2.02422 2.06285 2.11480 2.13320 Alpha virt. eigenvalues -- 2.16959 2.19957 2.22836 2.24806 2.26374 Alpha virt. eigenvalues -- 2.30515 2.31868 2.33613 2.39364 2.43063 Alpha virt. eigenvalues -- 2.46290 2.52976 2.61065 2.70460 2.72344 Alpha virt. eigenvalues -- 2.75091 2.77486 2.79832 2.95723 3.13579 Alpha virt. eigenvalues -- 3.21413 3.24912 3.29840 3.34570 3.38831 Alpha virt. eigenvalues -- 3.41804 3.46796 3.50953 3.53804 3.54963 Alpha virt. eigenvalues -- 3.74848 3.90260 4.18965 4.21237 4.39755 Alpha virt. eigenvalues -- 5.04262 5.38816 5.75101 6.87524 6.97184 Alpha virt. eigenvalues -- 7.02145 7.15092 7.31332 7.90541 17.32901 Alpha virt. eigenvalues -- 17.37594 17.55469 23.84432 23.93175 49.93454 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957816 0.209766 -0.003068 -0.024267 -0.058257 -0.021897 2 C 0.209766 5.164096 0.075385 0.012815 0.419373 0.396623 3 S -0.003068 0.075385 15.908472 0.283840 -0.034123 -0.040390 4 H -0.024267 0.012815 0.283840 0.634373 0.004488 -0.010767 5 H -0.058257 0.419373 -0.034123 0.004488 0.558305 -0.027840 6 H -0.021897 0.396623 -0.040390 -0.010767 -0.027840 0.564558 7 O 0.188653 0.006195 -0.029692 0.001110 0.007208 -0.005819 8 H -0.010331 -0.028644 0.031318 -0.000197 0.000389 0.000149 9 H 0.408007 -0.021845 -0.014082 0.000041 -0.004256 0.006722 10 H 0.412926 -0.046535 0.015363 -0.000215 0.000001 -0.006867 7 8 9 10 1 C 0.188653 -0.010331 0.408007 0.412926 2 C 0.006195 -0.028644 -0.021845 -0.046535 3 S -0.029692 0.031318 -0.014082 0.015363 4 H 0.001110 -0.000197 0.000041 -0.000215 5 H 0.007208 0.000389 -0.004256 0.000001 6 H -0.005819 0.000149 0.006722 -0.006867 7 O 8.077186 0.274514 -0.042851 -0.053393 8 H 0.274514 0.471521 -0.010005 0.010563 9 H -0.042851 -0.010005 0.610538 -0.042677 10 H -0.053393 0.010563 -0.042677 0.598268 Mulliken charges: 1 1 C -0.059349 2 C -0.187229 3 S -0.193023 4 H 0.098779 5 H 0.134710 6 H 0.145527 7 O -0.423112 8 H 0.260723 9 H 0.110408 10 H 0.112566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163625 2 C 0.093008 3 S -0.094245 7 O -0.162389 APT charges: 1 1 C 0.438442 2 C 0.141105 3 S -0.146731 4 H 0.026406 5 H -0.013892 6 H -0.029305 7 O -0.599543 8 H 0.264939 9 H -0.049706 10 H -0.031716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357021 2 C 0.097908 3 S -0.120325 7 O -0.334604 Electronic spatial extent (au): = 444.5725 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2527 Y= 0.8379 Z= 0.0185 Tot= 0.8753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9878 YY= -29.6281 ZZ= -32.8800 XY= -3.2321 XZ= 1.9727 YZ= -0.4517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8225 YY= 4.5372 ZZ= 1.2853 XY= -3.2321 XZ= 1.9727 YZ= -0.4517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5075 YYY= -5.8700 ZZZ= 1.8932 XYY= -0.7617 XXY= 2.9650 XXZ= -1.6859 XZZ= -1.4701 YZZ= 0.0242 YYZ= 0.3701 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0572 YYYY= -123.3015 ZZZZ= -65.5183 XXXY= -19.2763 XXXZ= -1.0300 YYYX= 5.8871 YYYZ= -2.4164 ZZZX= 2.1301 ZZZY= -1.2543 XXYY= -86.7505 XXZZ= -78.9943 YYZZ= -33.9109 XXYZ= -0.6924 YYXZ= 1.9864 ZZXY= 0.3149 N-N= 1.670351228025D+02 E-N=-1.643949991852D+03 KE= 5.521069064704D+02 Exact polarizability: 58.079 -3.477 50.959 0.432 0.540 44.541 Approx polarizability: 76.326 -6.034 75.739 -1.711 -1.040 66.619 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 -0.000136683 -0.001306096 -0.000420649 2 6 0.000321251 0.000278729 -0.000326705 3 16 -0.000002973 0.000054363 -0.000023234 4 1 -0.000009232 0.000005762 0.000002815 5 1 0.000113642 -0.000023361 -0.000067567 6 1 -0.000260478 -0.000121061 -0.000034597 7 8 -0.000870497 0.000162761 0.001009175 8 1 0.000315630 0.000546982 -0.000323721 9 1 0.000606628 0.000703594 -0.000000968 10 1 -0.000077287 -0.000301674 0.000185451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306096 RMS 0.000431865 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 167.0370778296 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000141 0.000117 0.000062 Rot= 1.000000 -0.000009 0.000012 0.000052 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) = -553.314765556 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.28443473D+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= 4.23D+01 1.78D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.83D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.64D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85474 -19.13170 -10.22926 -10.21262 -7.94111 Alpha occ. eigenvalues -- -5.90485 -5.90146 -5.89512 -1.03412 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61809 -0.52581 -0.47277 -0.46491 Alpha occ. eigenvalues -- -0.42366 -0.39019 -0.35985 -0.33189 -0.29419 Alpha occ. eigenvalues -- -0.25466 Alpha virt. eigenvalues -- -0.01130 0.00040 0.01823 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06387 0.06836 0.07142 0.08750 Alpha virt. eigenvalues -- 0.09989 0.10394 0.12728 0.13976 0.15800 Alpha virt. eigenvalues -- 0.16382 0.16871 0.18912 0.20706 0.22139 Alpha virt. eigenvalues -- 0.24063 0.24789 0.25866 0.27502 0.29671 Alpha virt. eigenvalues -- 0.31035 0.31946 0.33487 0.35859 0.37006 Alpha virt. eigenvalues -- 0.40823 0.42164 0.43539 0.45173 0.49283 Alpha virt. eigenvalues -- 0.50525 0.53365 0.55205 0.58168 0.60578 Alpha virt. eigenvalues -- 0.63186 0.64258 0.66655 0.69532 0.70331 Alpha virt. eigenvalues -- 0.76199 0.78459 0.81893 0.85742 0.89390 Alpha virt. eigenvalues -- 0.94353 0.97392 1.01804 1.05524 1.06185 Alpha virt. eigenvalues -- 1.10688 1.15990 1.22389 1.24458 1.30326 Alpha virt. eigenvalues -- 1.31108 1.37269 1.43700 1.47487 1.51632 Alpha virt. eigenvalues -- 1.52206 1.60409 1.66581 1.69769 1.73357 Alpha virt. eigenvalues -- 1.74400 1.77991 1.80949 1.86418 1.92287 Alpha virt. eigenvalues -- 1.98453 2.02499 2.05936 2.11480 2.13467 Alpha virt. eigenvalues -- 2.17017 2.19994 2.22856 2.24879 2.26380 Alpha virt. eigenvalues -- 2.30520 2.31851 2.33581 2.39448 2.42873 Alpha virt. eigenvalues -- 2.46349 2.53037 2.61150 2.70654 2.72342 Alpha virt. eigenvalues -- 2.75155 2.77459 2.79609 2.95740 3.13525 Alpha virt. eigenvalues -- 3.21386 3.24934 3.29809 3.34480 3.38884 Alpha virt. eigenvalues -- 3.42005 3.46743 3.51033 3.53756 3.55037 Alpha virt. eigenvalues -- 3.74849 3.90249 4.18859 4.21327 4.39277 Alpha virt. eigenvalues -- 5.04205 5.39012 5.75205 6.87496 6.97158 Alpha virt. eigenvalues -- 7.02079 7.15020 7.31232 7.90544 17.32904 Alpha virt. eigenvalues -- 17.37604 17.55482 23.84393 23.93163 49.93390 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959415 0.210833 -0.003886 -0.024243 -0.057861 -0.022355 2 C 0.210833 5.163195 0.075843 0.012806 0.419377 0.396572 3 S -0.003886 0.075843 15.908845 0.283832 -0.034320 -0.040096 4 H -0.024243 0.012806 0.283832 0.634396 0.004495 -0.010792 5 H -0.057861 0.419377 -0.034320 0.004495 0.558209 -0.027805 6 H -0.022355 0.396572 -0.040096 -0.010792 -0.027805 0.564933 7 O 0.189125 0.005581 -0.029676 0.001124 0.007151 -0.005669 8 H -0.010044 -0.028653 0.031311 -0.000200 0.000393 0.000142 9 H 0.407483 -0.023196 -0.013766 0.000038 -0.004265 0.006834 10 H 0.413350 -0.046963 0.015313 -0.000216 0.000004 -0.006947 7 8 9 10 1 C 0.189125 -0.010044 0.407483 0.413350 2 C 0.005581 -0.028653 -0.023196 -0.046963 3 S -0.029676 0.031311 -0.013766 0.015313 4 H 0.001124 -0.000200 0.000038 -0.000216 5 H 0.007151 0.000393 -0.004265 0.000004 6 H -0.005669 0.000142 0.006834 -0.006947 7 O 8.075026 0.274272 -0.041897 -0.053226 8 H 0.274272 0.471207 -0.009983 0.010555 9 H -0.041897 -0.009983 0.610970 -0.042597 10 H -0.053226 0.010555 -0.042597 0.598250 Mulliken charges: 1 1 C -0.061816 2 C -0.185394 3 S -0.193400 4 H 0.098759 5 H 0.134623 6 H 0.145182 7 O -0.421810 8 H 0.260999 9 H 0.110380 10 H 0.112478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161041 2 C 0.094411 3 S -0.094642 7 O -0.160811 APT charges: 1 1 C 0.439263 2 C 0.141044 3 S -0.147309 4 H 0.026361 5 H -0.014015 6 H -0.029950 7 O -0.598877 8 H 0.265536 9 H -0.050264 10 H -0.031789 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357210 2 C 0.097079 3 S -0.120948 7 O -0.333341 Electronic spatial extent (au): = 444.5504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= 0.8342 Z= 0.0193 Tot= 0.8709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9966 YY= -29.6244 ZZ= -32.8894 XY= -3.2213 XZ= 1.9503 YZ= -0.4613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8265 YY= 4.5457 ZZ= 1.2807 XY= -3.2213 XZ= 1.9503 YZ= -0.4613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5079 YYY= -5.8745 ZZZ= 1.8980 XYY= -0.7781 XXY= 2.9395 XXZ= -1.6430 XZZ= -1.4680 YZZ= 0.0173 YYZ= 0.3624 XYZ= -3.6520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0839 YYYY= -123.3475 ZZZZ= -65.5642 XXXY= -19.1726 XXXZ= -1.0741 YYYX= 5.8813 YYYZ= -2.4055 ZZZX= 2.1060 ZZZY= -1.2759 XXYY= -86.7273 XXZZ= -79.0251 YYZZ= -33.9137 XXYZ= -0.6786 YYXZ= 1.9870 ZZXY= 0.3124 N-N= 1.670370778296D+02 E-N=-1.643950373955D+03 KE= 5.521058572767D+02 Exact polarizability: 58.090 -3.472 50.969 0.407 0.529 44.558 Approx polarizability: 76.358 -6.012 75.755 -1.766 -1.068 66.653 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 0.001887004 0.000729159 -0.000168455 2 6 -0.000109931 -0.000288980 0.000227475 3 16 -0.000019135 0.000019214 0.000062960 4 1 0.000009611 -0.000006527 0.000000085 5 1 -0.000152707 -0.000034621 -0.000099337 6 1 0.000133091 -0.000048459 0.000019942 7 8 -0.000856240 0.000298167 0.000269733 8 1 0.000226850 0.000407057 -0.000238066 9 1 -0.000548100 -0.000320650 -0.000047615 10 1 -0.000570443 -0.000754362 -0.000026722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887004 RMS 0.000475996 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 167.0580842298 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000141 -0.000117 -0.000062 Rot= 1.000000 0.000009 -0.000012 -0.000052 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) = -553.314765529 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.28352925D+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= 4.24D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85499 -19.13125 -10.22894 -10.21293 -7.94136 Alpha occ. eigenvalues -- -5.90510 -5.90171 -5.89537 -1.03368 -0.80453 Alpha occ. eigenvalues -- -0.71202 -0.61820 -0.52533 -0.47302 -0.46402 Alpha occ. eigenvalues -- -0.42426 -0.39027 -0.36009 -0.33207 -0.29401 Alpha occ. eigenvalues -- -0.25498 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01813 0.02817 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06380 0.06829 0.07138 0.08732 Alpha virt. eigenvalues -- 0.09996 0.10382 0.12714 0.13994 0.15791 Alpha virt. eigenvalues -- 0.16350 0.16877 0.18935 0.20680 0.22203 Alpha virt. eigenvalues -- 0.24039 0.24814 0.25890 0.27517 0.29656 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33470 0.35828 0.37031 Alpha virt. eigenvalues -- 0.40808 0.42226 0.43504 0.45172 0.49246 Alpha virt. eigenvalues -- 0.50484 0.53426 0.55344 0.58205 0.60563 Alpha virt. eigenvalues -- 0.63155 0.64238 0.66634 0.69514 0.70324 Alpha virt. eigenvalues -- 0.76200 0.78315 0.81894 0.85713 0.89563 Alpha virt. eigenvalues -- 0.94282 0.97438 1.01843 1.05496 1.06099 Alpha virt. eigenvalues -- 1.10700 1.15970 1.22417 1.24613 1.30271 Alpha virt. eigenvalues -- 1.31039 1.37289 1.43914 1.47467 1.51606 Alpha virt. eigenvalues -- 1.52282 1.60394 1.66775 1.69664 1.73517 Alpha virt. eigenvalues -- 1.74453 1.78334 1.80975 1.86429 1.92550 Alpha virt. eigenvalues -- 1.98587 2.02424 2.06077 2.11386 2.13338 Alpha virt. eigenvalues -- 2.17098 2.19962 2.22817 2.24720 2.26355 Alpha virt. eigenvalues -- 2.30521 2.31831 2.33568 2.39308 2.43041 Alpha virt. eigenvalues -- 2.46344 2.53206 2.61253 2.70497 2.72317 Alpha virt. eigenvalues -- 2.74910 2.77445 2.79796 2.95647 3.13611 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29771 3.34529 3.39093 Alpha virt. eigenvalues -- 3.41744 3.46835 3.50920 3.53871 3.54980 Alpha virt. eigenvalues -- 3.74943 3.90338 4.18994 4.21307 4.39853 Alpha virt. eigenvalues -- 5.04244 5.39246 5.74653 6.87496 6.97322 Alpha virt. eigenvalues -- 7.02125 7.14862 7.31318 7.90545 17.32879 Alpha virt. eigenvalues -- 17.37585 17.55459 23.84467 23.93208 49.93446 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960838 0.208653 -0.002865 -0.024261 -0.058423 -0.022285 2 C 0.208653 5.162981 0.075974 0.012886 0.419893 0.396862 3 S -0.002865 0.075974 15.908290 0.283822 -0.034419 -0.040299 4 H -0.024261 0.012886 0.283822 0.634086 0.004488 -0.010776 5 H -0.058423 0.419893 -0.034419 0.004488 0.558163 -0.027719 6 H -0.022285 0.396862 -0.040299 -0.010776 -0.027719 0.564478 7 O 0.187383 0.007273 -0.030301 0.001083 0.007102 -0.005743 8 H -0.010392 -0.028841 0.031536 -0.000195 0.000403 0.000146 9 H 0.407261 -0.021875 -0.013911 0.000039 -0.004244 0.006731 10 H 0.413425 -0.045879 0.015220 -0.000214 -0.000031 -0.006861 7 8 9 10 1 C 0.187383 -0.010392 0.407261 0.413425 2 C 0.007273 -0.028841 -0.021875 -0.045879 3 S -0.030301 0.031536 -0.013911 0.015220 4 H 0.001083 -0.000195 0.000039 -0.000214 5 H 0.007102 0.000403 -0.004244 -0.000031 6 H -0.005743 0.000146 0.006731 -0.006861 7 O 8.078573 0.273677 -0.042241 -0.054657 8 H 0.273677 0.472663 -0.010133 0.010788 9 H -0.042241 -0.010133 0.610378 -0.042548 10 H -0.054657 0.010788 -0.042548 0.598489 Mulliken charges: 1 1 C -0.059334 2 C -0.187927 3 S -0.193047 4 H 0.099043 5 H 0.134787 6 H 0.145466 7 O -0.422148 8 H 0.260349 9 H 0.110542 10 H 0.112268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163476 2 C 0.092326 3 S -0.094003 7 O -0.161799 APT charges: 1 1 C 0.436946 2 C 0.140851 3 S -0.146697 4 H 0.026578 5 H -0.013539 6 H -0.029081 7 O -0.597599 8 H 0.264105 9 H -0.049847 10 H -0.031715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355383 2 C 0.098230 3 S -0.120118 7 O -0.333494 Electronic spatial extent (au): = 444.5086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2628 Y= 0.8462 Z= 0.0152 Tot= 0.8862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9732 YY= -29.6827 ZZ= -32.8692 XY= -3.2445 XZ= 1.9700 YZ= -0.4530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7982 YY= 4.4923 ZZ= 1.3059 XY= -3.2445 XZ= 1.9700 YZ= -0.4530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5312 YYY= -5.7915 ZZZ= 1.9051 XYY= -0.6684 XXY= 2.9756 XXZ= -1.6623 XZZ= -1.4770 YZZ= 0.0262 YYZ= 0.3546 XYZ= -3.6481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7962 YYYY= -123.4012 ZZZZ= -65.5136 XXXY= -19.2937 XXXZ= -1.0615 YYYX= 5.8049 YYYZ= -2.4133 ZZZX= 2.1419 ZZZY= -1.2542 XXYY= -86.8436 XXZZ= -78.9744 YYZZ= -33.8709 XXYZ= -0.6988 YYXZ= 1.9954 ZZXY= 0.3070 N-N= 1.670580842298D+02 E-N=-1.643994202377D+03 KE= 5.521096618102D+02 Exact polarizability: 58.126 -3.468 50.898 0.416 0.524 44.540 Approx polarizability: 76.432 -6.013 75.649 -1.754 -1.074 66.633 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 -0.001907417 -0.000711043 0.000156384 2 6 0.000113495 0.000291068 -0.000224884 3 16 0.000020130 -0.000019710 -0.000060594 4 1 -0.000010353 0.000007771 0.000003400 5 1 0.000152957 0.000034138 0.000098340 6 1 -0.000134504 0.000050059 -0.000020595 7 8 0.000865562 -0.000312125 -0.000271644 8 1 -0.000234297 -0.000402376 0.000243816 9 1 0.000550033 0.000318285 0.000057329 10 1 0.000584395 0.000743934 0.000018447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907417 RMS 0.000478729 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 167.0433627282 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000075 -0.000194 -0.000128 Rot= 1.000000 0.000041 0.000000 -0.000004 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) = -553.314764730 A.U. after 7 cycles NFock= 7 Conv=0.91D-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 0.28006458D+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= 4.24D+01 1.80D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85479 -19.13146 -10.22908 -10.21287 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89518 -1.03383 -0.80438 Alpha occ. eigenvalues -- -0.71201 -0.61798 -0.52558 -0.47319 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39053 -0.35978 -0.33200 -0.29406 Alpha occ. eigenvalues -- -0.25469 Alpha virt. eigenvalues -- -0.01133 0.00039 0.01818 0.02822 0.03419 Alpha virt. eigenvalues -- 0.04042 0.06381 0.06833 0.07132 0.08737 Alpha virt. eigenvalues -- 0.09984 0.10395 0.12706 0.13998 0.15813 Alpha virt. eigenvalues -- 0.16380 0.16897 0.18930 0.20666 0.22148 Alpha virt. eigenvalues -- 0.24026 0.24783 0.25879 0.27509 0.29683 Alpha virt. eigenvalues -- 0.30992 0.31949 0.33475 0.35856 0.37037 Alpha virt. eigenvalues -- 0.40820 0.42204 0.43526 0.45080 0.49252 Alpha virt. eigenvalues -- 0.50511 0.53441 0.55266 0.58228 0.60562 Alpha virt. eigenvalues -- 0.63199 0.64248 0.66695 0.69440 0.70332 Alpha virt. eigenvalues -- 0.76186 0.78407 0.81915 0.85757 0.89484 Alpha virt. eigenvalues -- 0.94430 0.97414 1.01860 1.05531 1.06107 Alpha virt. eigenvalues -- 1.10632 1.15934 1.22412 1.24501 1.30317 Alpha virt. eigenvalues -- 1.31069 1.37273 1.43794 1.47460 1.51548 Alpha virt. eigenvalues -- 1.52237 1.60282 1.66612 1.69626 1.73443 Alpha virt. eigenvalues -- 1.74439 1.78010 1.81035 1.86376 1.92349 Alpha virt. eigenvalues -- 1.98515 2.02534 2.06108 2.11515 2.13520 Alpha virt. eigenvalues -- 2.17068 2.20047 2.22864 2.24593 2.26269 Alpha virt. eigenvalues -- 2.30507 2.31705 2.33581 2.39398 2.42907 Alpha virt. eigenvalues -- 2.46410 2.53160 2.61172 2.70578 2.72346 Alpha virt. eigenvalues -- 2.75025 2.77472 2.79730 2.95703 3.13349 Alpha virt. eigenvalues -- 3.21158 3.24979 3.30000 3.34521 3.39134 Alpha virt. eigenvalues -- 3.41812 3.46790 3.50978 3.53789 3.54969 Alpha virt. eigenvalues -- 3.75031 3.90295 4.19041 4.21372 4.39250 Alpha virt. eigenvalues -- 5.04234 5.39061 5.74947 6.87506 6.97223 Alpha virt. eigenvalues -- 7.02096 7.14960 7.31280 7.90545 17.32881 Alpha virt. eigenvalues -- 17.37632 17.55479 23.84356 23.93117 49.93415 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961707 0.208389 -0.003482 -0.024234 -0.058548 -0.022654 2 C 0.208389 5.163499 0.075615 0.013159 0.420350 0.396998 3 S -0.003482 0.075615 15.909843 0.283675 -0.034798 -0.040483 4 H -0.024234 0.013159 0.283675 0.634282 0.004487 -0.010837 5 H -0.058548 0.420350 -0.034798 0.004487 0.557804 -0.027120 6 H -0.022654 0.396998 -0.040483 -0.010837 -0.027120 0.564376 7 O 0.188105 0.006668 -0.030130 0.001078 0.007094 -0.005646 8 H -0.010278 -0.028555 0.031382 -0.000195 0.000398 0.000130 9 H 0.407189 -0.022260 -0.013870 0.000038 -0.004218 0.006789 10 H 0.413328 -0.046251 0.015238 -0.000215 -0.000043 -0.006953 7 8 9 10 1 C 0.188105 -0.010278 0.407189 0.413328 2 C 0.006668 -0.028555 -0.022260 -0.046251 3 S -0.030130 0.031382 -0.013870 0.015238 4 H 0.001078 -0.000195 0.000038 -0.000215 5 H 0.007094 0.000398 -0.004218 -0.000043 6 H -0.005646 0.000130 0.006789 -0.006953 7 O 8.076938 0.274021 -0.042002 -0.053853 8 H 0.274021 0.471804 -0.010072 0.010643 9 H -0.042002 -0.010072 0.610712 -0.042672 10 H -0.053853 0.010643 -0.042672 0.598222 Mulliken charges: 1 1 C -0.059523 2 C -0.187613 3 S -0.192990 4 H 0.098763 5 H 0.134594 6 H 0.145400 7 O -0.422273 8 H 0.260722 9 H 0.110366 10 H 0.112554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163398 2 C 0.092381 3 S -0.094227 7 O -0.161551 APT charges: 1 1 C 0.438153 2 C 0.141148 3 S -0.147729 4 H 0.026483 5 H -0.013346 6 H -0.028932 7 O -0.598542 8 H 0.264833 9 H -0.050193 10 H -0.031875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356084 2 C 0.098871 3 S -0.121246 7 O -0.333709 Electronic spatial extent (au): = 444.5221 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2530 Y= 0.8371 Z= 0.0155 Tot= 0.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9935 YY= -29.6638 ZZ= -32.8731 XY= -3.2334 XZ= 1.9557 YZ= -0.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8167 YY= 4.5130 ZZ= 1.3037 XY= -3.2334 XZ= 1.9557 YZ= -0.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5227 YYY= -5.8633 ZZZ= 1.9242 XYY= -0.7369 XXY= 2.9622 XXZ= -1.6568 XZZ= -1.4747 YZZ= 0.0197 YYZ= 0.3138 XYZ= -3.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0214 YYYY= -123.3961 ZZZZ= -65.5378 XXXY= -19.2262 XXXZ= -1.0534 YYYX= 5.8437 YYYZ= -2.4662 ZZZX= 2.1198 ZZZY= -1.2449 XXYY= -86.7803 XXZZ= -79.0118 YYZZ= -33.9113 XXYZ= -0.6817 YYXZ= 1.9777 ZZXY= 0.3096 N-N= 1.670433627282D+02 E-N=-1.643964415123D+03 KE= 5.521073229060D+02 Exact polarizability: 58.136 -3.486 50.924 0.411 0.501 44.556 Approx polarizability: 76.435 -6.043 75.689 -1.764 -1.117 66.659 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 0.000183489 -0.000252621 -0.000104598 2 6 -0.000614004 -0.001053114 -0.000837201 3 16 0.000079564 -0.000123678 -0.000067025 4 1 0.000002426 -0.000007660 0.000000098 5 1 0.000089468 0.000317532 0.000972477 6 1 0.000282089 0.000956774 -0.000114762 7 8 -0.000156269 0.000108847 0.000141025 8 1 0.000061065 0.000106062 -0.000061020 9 1 0.000077278 0.000043509 -0.000004621 10 1 -0.000005107 -0.000095650 0.000075627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053114 RMS 0.000386519 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 167.0517494199 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000075 0.000194 0.000128 Rot= 1.000000 -0.000041 -0.000000 0.000004 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) = -553.314764687 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 0.28755435D+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= 4.23D+01 1.78D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85494 -19.13149 -10.22912 -10.21269 -7.94130 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03397 -0.80437 Alpha occ. eigenvalues -- -0.71209 -0.61831 -0.52557 -0.47258 -0.46460 Alpha occ. eigenvalues -- -0.42399 -0.38993 -0.36015 -0.33196 -0.29414 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01130 0.00039 0.01818 0.02811 0.03427 Alpha virt. eigenvalues -- 0.04037 0.06387 0.06832 0.07148 0.08746 Alpha virt. eigenvalues -- 0.10001 0.10382 0.12737 0.13972 0.15778 Alpha virt. eigenvalues -- 0.16352 0.16852 0.18917 0.20719 0.22195 Alpha virt. eigenvalues -- 0.24076 0.24821 0.25877 0.27508 0.29645 Alpha virt. eigenvalues -- 0.31068 0.31941 0.33483 0.35830 0.37001 Alpha virt. eigenvalues -- 0.40811 0.42185 0.43517 0.45268 0.49277 Alpha virt. eigenvalues -- 0.50496 0.53352 0.55283 0.58148 0.60579 Alpha virt. eigenvalues -- 0.63144 0.64248 0.66595 0.69601 0.70323 Alpha virt. eigenvalues -- 0.76213 0.78370 0.81872 0.85702 0.89468 Alpha virt. eigenvalues -- 0.94207 0.97416 1.01790 1.05484 1.06178 Alpha virt. eigenvalues -- 1.10752 1.16024 1.22401 1.24565 1.30282 Alpha virt. eigenvalues -- 1.31074 1.37288 1.43817 1.47495 1.51679 Alpha virt. eigenvalues -- 1.52260 1.60532 1.66756 1.69805 1.73445 Alpha virt. eigenvalues -- 1.74405 1.78322 1.80885 1.86471 1.92478 Alpha virt. eigenvalues -- 1.98527 2.02384 2.05909 2.11353 2.13278 Alpha virt. eigenvalues -- 2.17053 2.19894 2.22811 2.24970 2.26485 Alpha virt. eigenvalues -- 2.30531 2.31984 2.33572 2.39363 2.43002 Alpha virt. eigenvalues -- 2.46288 2.53108 2.61237 2.70576 2.72324 Alpha virt. eigenvalues -- 2.75033 2.77383 2.79710 2.95682 3.13781 Alpha virt. eigenvalues -- 3.21591 3.24915 3.29576 3.34495 3.38836 Alpha virt. eigenvalues -- 3.41934 3.46786 3.50973 3.53835 3.55048 Alpha virt. eigenvalues -- 3.74765 3.90292 4.18779 4.21277 4.39889 Alpha virt. eigenvalues -- 5.04215 5.39201 5.74906 6.87488 6.97256 Alpha virt. eigenvalues -- 7.02107 7.14925 7.31271 7.90546 17.32903 Alpha virt. eigenvalues -- 17.37556 17.55464 23.84500 23.93263 49.93422 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958422 0.211158 -0.003292 -0.024267 -0.057729 -0.021987 2 C 0.211158 5.162631 0.076249 0.012527 0.418882 0.396405 3 S -0.003292 0.076249 15.907259 0.283979 -0.033936 -0.039908 4 H -0.024267 0.012527 0.283979 0.634206 0.004496 -0.010732 5 H -0.057729 0.418882 -0.033936 0.004496 0.558617 -0.028415 6 H -0.021987 0.396405 -0.039908 -0.010732 -0.028415 0.565086 7 O 0.188422 0.006169 -0.029846 0.001130 0.007160 -0.005765 8 H -0.010152 -0.028937 0.031461 -0.000200 0.000398 0.000159 9 H 0.407565 -0.022826 -0.013802 0.000039 -0.004291 0.006778 10 H 0.413455 -0.046593 0.015293 -0.000215 0.000015 -0.006854 7 8 9 10 1 C 0.188422 -0.010152 0.407565 0.413455 2 C 0.006169 -0.028937 -0.022826 -0.046593 3 S -0.029846 0.031461 -0.013802 0.015293 4 H 0.001130 -0.000200 0.000039 -0.000215 5 H 0.007160 0.000398 -0.004291 0.000015 6 H -0.005765 0.000159 0.006778 -0.006854 7 O 8.076661 0.273923 -0.042135 -0.054019 8 H 0.273923 0.472074 -0.010043 0.010697 9 H -0.042135 -0.010043 0.610643 -0.042473 10 H -0.054019 0.010697 -0.042473 0.598517 Mulliken charges: 1 1 C -0.061594 2 C -0.185664 3 S -0.193456 4 H 0.099038 5 H 0.134803 6 H 0.145233 7 O -0.421700 8 H 0.260620 9 H 0.110545 10 H 0.112176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161128 2 C 0.094371 3 S -0.094419 7 O -0.161080 APT charges: 1 1 C 0.438080 2 C 0.140709 3 S -0.146267 4 H 0.026452 5 H -0.014194 6 H -0.030080 7 O -0.597929 8 H 0.264800 9 H -0.049929 10 H -0.031641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356510 2 C 0.096434 3 S -0.119815 7 O -0.333129 Electronic spatial extent (au): = 444.5369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2590 Y= 0.8435 Z= 0.0190 Tot= 0.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9763 YY= -29.6434 ZZ= -32.8854 XY= -3.2327 XZ= 1.9647 YZ= -0.4366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8079 YY= 4.5250 ZZ= 1.2830 XY= -3.2327 XZ= 1.9647 YZ= -0.4366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5168 YYY= -5.8029 ZZZ= 1.8781 XYY= -0.7100 XXY= 2.9536 XXZ= -1.6485 XZZ= -1.4705 YZZ= 0.0238 YYZ= 0.4035 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8569 YYYY= -123.3549 ZZZZ= -65.5411 XXXY= -19.2426 XXXZ= -1.0821 YYYX= 5.8413 YYYZ= -2.3513 ZZZX= 2.1284 ZZZY= -1.2860 XXYY= -86.7897 XXZZ= -78.9875 YYZZ= -33.8730 XXYZ= -0.6957 YYXZ= 2.0052 ZZXY= 0.3096 N-N= 1.670517494199D+02 E-N=-1.643980043968D+03 KE= 5.521081820398D+02 Exact polarizability: 58.081 -3.454 50.944 0.413 0.553 44.543 Approx polarizability: 76.353 -5.981 75.715 -1.756 -1.024 66.629 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 -0.000185688 0.000252244 0.000103099 2 6 0.000621552 0.001070850 0.000847662 3 16 -0.000079635 0.000124466 0.000069941 4 1 -0.000002826 0.000008429 0.000003374 5 1 -0.000093700 -0.000330790 -0.000972234 6 1 -0.000284761 -0.000959592 0.000102266 7 8 0.000156830 -0.000109106 -0.000141282 8 1 -0.000061066 -0.000106259 0.000062618 9 1 -0.000075960 -0.000045795 0.000003228 10 1 0.000005255 0.000095553 -0.000078673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070850 RMS 0.000389938 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 167.0477297280 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000109 0.000164 -0.000135 Rot= 1.000000 0.000001 0.000024 0.000019 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) = -553.314763863 A.U. after 7 cycles NFock= 7 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 0.28670547D+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= 4.23D+01 1.78D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85486 -19.13167 -10.22905 -10.21282 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03410 -0.80439 Alpha occ. eigenvalues -- -0.71208 -0.61826 -0.52546 -0.47303 -0.46464 Alpha occ. eigenvalues -- -0.42379 -0.39031 -0.35993 -0.33181 -0.29426 Alpha occ. eigenvalues -- -0.25484 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01807 0.02818 0.03428 Alpha virt. eigenvalues -- 0.04035 0.06384 0.06835 0.07143 0.08745 Alpha virt. eigenvalues -- 0.09999 0.10386 0.12736 0.14012 0.15786 Alpha virt. eigenvalues -- 0.16366 0.16892 0.18886 0.20734 0.22176 Alpha virt. eigenvalues -- 0.24038 0.24772 0.25894 0.27500 0.29657 Alpha virt. eigenvalues -- 0.31030 0.31946 0.33480 0.35848 0.37020 Alpha virt. eigenvalues -- 0.40813 0.42228 0.43500 0.45186 0.49301 Alpha virt. eigenvalues -- 0.50492 0.53383 0.55287 0.58156 0.60563 Alpha virt. eigenvalues -- 0.63175 0.64217 0.66676 0.69525 0.70338 Alpha virt. eigenvalues -- 0.76218 0.78404 0.81882 0.85699 0.89423 Alpha virt. eigenvalues -- 0.94260 0.97378 1.01822 1.05511 1.06105 Alpha virt. eigenvalues -- 1.10672 1.15961 1.22423 1.24474 1.30294 Alpha virt. eigenvalues -- 1.31112 1.37353 1.43891 1.47500 1.51646 Alpha virt. eigenvalues -- 1.52286 1.60430 1.66768 1.69723 1.73397 Alpha virt. eigenvalues -- 1.74359 1.78183 1.81058 1.86419 1.92511 Alpha virt. eigenvalues -- 1.98493 2.02417 2.06096 2.11447 2.13304 Alpha virt. eigenvalues -- 2.17058 2.19999 2.22818 2.24869 2.26369 Alpha virt. eigenvalues -- 2.30550 2.31930 2.33911 2.39302 2.42917 Alpha virt. eigenvalues -- 2.46452 2.53005 2.61157 2.70637 2.72341 Alpha virt. eigenvalues -- 2.74929 2.77393 2.79665 2.95600 3.13717 Alpha virt. eigenvalues -- 3.21373 3.24941 3.29693 3.34644 3.38792 Alpha virt. eigenvalues -- 3.41864 3.46852 3.50988 3.53847 3.54967 Alpha virt. eigenvalues -- 3.74935 3.90217 4.18909 4.21045 4.39755 Alpha virt. eigenvalues -- 5.04211 5.39187 5.74959 6.87464 6.97255 Alpha virt. eigenvalues -- 7.02135 7.14868 7.31238 7.90554 17.32891 Alpha virt. eigenvalues -- 17.37593 17.55466 23.84434 23.93274 49.93395 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963316 0.209245 -0.004927 -0.024278 -0.058491 -0.022429 2 C 0.209245 5.162374 0.076608 0.012877 0.419867 0.396736 3 S -0.004927 0.076608 15.909204 0.283801 -0.034275 -0.040249 4 H -0.024278 0.012877 0.283801 0.634268 0.004489 -0.010780 5 H -0.058491 0.419867 -0.034275 0.004489 0.558266 -0.027774 6 H -0.022429 0.396736 -0.040249 -0.010780 -0.027774 0.564786 7 O 0.188525 0.006118 -0.029863 0.001104 0.007119 -0.005667 8 H -0.010761 -0.028505 0.031556 -0.000210 0.000398 0.000145 9 H 0.407242 -0.022300 -0.013814 0.000041 -0.004208 0.006793 10 H 0.412831 -0.045886 0.015343 -0.000214 0.000015 -0.006945 7 8 9 10 1 C 0.188525 -0.010761 0.407242 0.412831 2 C 0.006118 -0.028505 -0.022300 -0.045886 3 S -0.029863 0.031556 -0.013814 0.015343 4 H 0.001104 -0.000210 0.000041 -0.000214 5 H 0.007119 0.000398 -0.004208 0.000015 6 H -0.005667 0.000145 0.006793 -0.006945 7 O 8.075773 0.274069 -0.041667 -0.053570 8 H 0.274069 0.471833 -0.010019 0.010666 9 H -0.041667 -0.010019 0.610919 -0.043457 10 H -0.053570 0.010666 -0.043457 0.598659 Mulliken charges: 1 1 C -0.060272 2 C -0.187134 3 S -0.193383 4 H 0.098900 5 H 0.134593 6 H 0.145383 7 O -0.421943 8 H 0.260828 9 H 0.110470 10 H 0.112558 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162756 2 C 0.092841 3 S -0.094482 7 O -0.161115 APT charges: 1 1 C 0.438611 2 C 0.141384 3 S -0.146951 4 H 0.026457 5 H -0.013672 6 H -0.029538 7 O -0.598059 8 H 0.265098 9 H -0.050871 10 H -0.032457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355282 2 C 0.098173 3 S -0.120494 7 O -0.332961 Electronic spatial extent (au): = 444.5635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2543 Y= 0.8401 Z= 0.0156 Tot= 0.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9762 YY= -29.6440 ZZ= -32.8861 XY= -3.2315 XZ= 1.9732 YZ= -0.4696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8074 YY= 4.5248 ZZ= 1.2827 XY= -3.2315 XZ= 1.9732 YZ= -0.4696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5324 YYY= -5.8363 ZZZ= 1.9210 XYY= -0.7302 XXY= 2.9556 XXZ= -1.6932 XZZ= -1.4729 YZZ= 0.0250 YYZ= 0.3458 XYZ= -3.6195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9220 YYYY= -123.3727 ZZZZ= -65.5535 XXXY= -19.2134 XXXZ= -1.0090 YYYX= 5.8605 YYYZ= -2.3995 ZZZX= 2.0921 ZZZY= -1.2530 XXYY= -86.7695 XXZZ= -78.9889 YYZZ= -33.8841 XXYZ= -0.7404 YYXZ= 2.0152 ZZXY= 0.3040 N-N= 1.670477297280D+02 E-N=-1.643970966890D+03 KE= 5.521073767861D+02 Exact polarizability: 58.105 -3.493 50.935 0.435 0.503 44.552 Approx polarizability: 76.385 -6.041 75.701 -1.724 -1.113 66.643 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 -0.000720575 0.001021702 -0.000916145 2 6 -0.000098204 0.000027342 0.000052189 3 16 0.000019519 -0.000026063 0.000022950 4 1 0.000014237 0.000001954 0.000006321 5 1 -0.000043633 -0.000007856 -0.000058449 6 1 0.000046619 -0.000046187 0.000008602 7 8 0.000002688 0.000169182 -0.000140406 8 1 -0.000016897 -0.000007067 -0.000000927 9 1 0.000692257 -0.000845012 -0.000019360 10 1 0.000103989 -0.000287995 0.001045225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045225 RMS 0.000402314 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 167.0473906818 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000109 -0.000164 0.000135 Rot= 1.000000 -0.000001 -0.000024 -0.000019 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) = -553.314763900 A.U. after 7 cycles NFock= 7 Conv=0.91D-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 0.28123251D+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= 4.24D+01 1.79D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13128 -10.22916 -10.21273 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03371 -0.80435 Alpha occ. eigenvalues -- -0.71201 -0.61802 -0.52569 -0.47274 -0.46431 Alpha occ. eigenvalues -- -0.42412 -0.39017 -0.35999 -0.33215 -0.29394 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01829 0.02815 0.03418 Alpha virt. eigenvalues -- 0.04044 0.06384 0.06830 0.07137 0.08738 Alpha virt. eigenvalues -- 0.09986 0.10390 0.12706 0.13957 0.15805 Alpha virt. eigenvalues -- 0.16367 0.16856 0.18961 0.20651 0.22167 Alpha virt. eigenvalues -- 0.24064 0.24831 0.25862 0.27518 0.29671 Alpha virt. eigenvalues -- 0.31029 0.31944 0.33477 0.35840 0.37017 Alpha virt. eigenvalues -- 0.40818 0.42159 0.43545 0.45159 0.49229 Alpha virt. eigenvalues -- 0.50517 0.53410 0.55262 0.58221 0.60578 Alpha virt. eigenvalues -- 0.63163 0.64282 0.66613 0.69521 0.70317 Alpha virt. eigenvalues -- 0.76181 0.78373 0.81904 0.85760 0.89527 Alpha virt. eigenvalues -- 0.94376 0.97453 1.01824 1.05508 1.06177 Alpha virt. eigenvalues -- 1.10717 1.15999 1.22391 1.24587 1.30302 Alpha virt. eigenvalues -- 1.31031 1.37197 1.43735 1.47455 1.51593 Alpha virt. eigenvalues -- 1.52207 1.60373 1.66602 1.69705 1.73489 Alpha virt. eigenvalues -- 1.74489 1.78142 1.80867 1.86427 1.92317 Alpha virt. eigenvalues -- 1.98548 2.02504 2.05926 2.11419 2.13499 Alpha virt. eigenvalues -- 2.17063 2.19946 2.22852 2.24723 2.26364 Alpha virt. eigenvalues -- 2.30477 2.31715 2.33276 2.39451 2.43007 Alpha virt. eigenvalues -- 2.46264 2.53252 2.61246 2.70525 2.72322 Alpha virt. eigenvalues -- 2.75114 2.77503 2.79745 2.95782 3.13414 Alpha virt. eigenvalues -- 3.21359 3.24967 3.29884 3.34378 3.39179 Alpha virt. eigenvalues -- 3.41883 3.46729 3.50962 3.53779 3.55048 Alpha virt. eigenvalues -- 3.74856 3.90372 4.18937 4.21577 4.39384 Alpha virt. eigenvalues -- 5.04238 5.39076 5.74897 6.87530 6.97225 Alpha virt. eigenvalues -- 7.02069 7.15014 7.31313 7.90535 17.32893 Alpha virt. eigenvalues -- 17.37595 17.55475 23.84425 23.93102 49.93443 Alpha virt. eigenvalues -- 189.06429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956879 0.210288 -0.001837 -0.024224 -0.057791 -0.022223 2 C 0.210288 5.163716 0.075228 0.012815 0.419399 0.396714 3 S -0.001837 0.075228 15.907936 0.283850 -0.034460 -0.040151 4 H -0.024224 0.012815 0.283850 0.634215 0.004493 -0.010788 5 H -0.057791 0.419399 -0.034460 0.004493 0.558108 -0.027751 6 H -0.022223 0.396714 -0.040151 -0.010788 -0.027751 0.564628 7 O 0.187994 0.006727 -0.030118 0.001102 0.007134 -0.005745 8 H -0.009669 -0.028986 0.031289 -0.000184 0.000398 0.000143 9 H 0.407483 -0.022761 -0.013864 0.000035 -0.004301 0.006773 10 H 0.413932 -0.046957 0.015192 -0.000215 -0.000042 -0.006864 7 8 9 10 1 C 0.187994 -0.009669 0.407483 0.413932 2 C 0.006727 -0.028986 -0.022761 -0.046957 3 S -0.030118 0.031289 -0.013864 0.015192 4 H 0.001102 -0.000184 0.000035 -0.000215 5 H 0.007134 0.000398 -0.004301 -0.000042 6 H -0.005745 0.000143 0.006773 -0.006864 7 O 8.077824 0.273874 -0.042474 -0.054309 8 H 0.273874 0.472047 -0.010098 0.010677 9 H -0.042474 -0.010098 0.610478 -0.041709 10 H -0.054309 0.010677 -0.041709 0.598126 Mulliken charges: 1 1 C -0.060833 2 C -0.186184 3 S -0.193066 4 H 0.098900 5 H 0.134814 6 H 0.145263 7 O -0.422010 8 H 0.260510 9 H 0.110437 10 H 0.112168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161772 2 C 0.093893 3 S -0.094165 7 O -0.161500 APT charges: 1 1 C 0.437595 2 C 0.140515 3 S -0.147055 4 H 0.026483 5 H -0.013883 6 H -0.029496 7 O -0.598408 8 H 0.264533 9 H -0.049235 10 H -0.031048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357311 2 C 0.097137 3 S -0.120572 7 O -0.333876 Electronic spatial extent (au): = 444.4956 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2576 Y= 0.8404 Z= 0.0189 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9936 YY= -29.6631 ZZ= -32.8724 XY= -3.2345 XZ= 1.9471 YZ= -0.4448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8172 YY= 4.5133 ZZ= 1.3040 XY= -3.2345 XZ= 1.9471 YZ= -0.4448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5065 YYY= -5.8296 ZZZ= 1.8825 XYY= -0.7163 XXY= 2.9601 XXZ= -1.6123 XZZ= -1.4722 YZZ= 0.0185 YYZ= 0.3709 XYZ= -3.6803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9595 YYYY= -123.3770 ZZZZ= -65.5257 XXXY= -19.2538 XXXZ= -1.1261 YYYX= 5.8257 YYYZ= -2.4195 ZZZX= 2.1553 ZZZY= -1.2768 XXYY= -86.8008 XXZZ= -79.0102 YYZZ= -33.9002 XXYZ= -0.6376 YYXZ= 1.9679 ZZXY= 0.3149 N-N= 1.670473906818D+02 E-N=-1.643973501483D+03 KE= 5.521081320251D+02 Exact polarizability: 58.111 -3.447 50.932 0.389 0.550 44.547 Approx polarizability: 76.404 -5.984 75.703 -1.796 -1.029 66.645 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 0.000710331 -0.001010214 0.000904280 2 6 0.000097052 -0.000025756 -0.000052781 3 16 -0.000018578 0.000025825 -0.000020652 4 1 -0.000015035 -0.000000710 -0.000002806 5 1 0.000043484 0.000007503 0.000057196 6 1 -0.000047686 0.000047814 -0.000008828 7 8 -0.000003810 -0.000169803 0.000140943 8 1 0.000017360 0.000005932 0.000001950 9 1 -0.000687802 0.000840130 0.000028304 10 1 -0.000095314 0.000279277 -0.001047607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047607 RMS 0.000399188 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 167.1021191505 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000030 0.000138 -0.000163 Rot= 1.000000 -0.000024 -0.000033 -0.000024 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) = -553.314729839 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 0.28256388D+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= 4.23D+01 1.78D+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= 6.20D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.12 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 -- -88.85421 -19.13150 -10.22911 -10.21278 -7.94080 Alpha occ. eigenvalues -- -5.90453 -5.90112 -5.89482 -1.03393 -0.80468 Alpha occ. eigenvalues -- -0.71269 -0.61854 -0.52559 -0.47307 -0.46472 Alpha occ. eigenvalues -- -0.42401 -0.39069 -0.36004 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25490 Alpha virt. eigenvalues -- -0.01066 0.00036 0.01860 0.02815 0.03453 Alpha virt. eigenvalues -- 0.04075 0.06390 0.06836 0.07146 0.08741 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12745 0.13983 0.15804 Alpha virt. eigenvalues -- 0.16366 0.16876 0.18923 0.20694 0.22174 Alpha virt. eigenvalues -- 0.24057 0.24802 0.25880 0.27503 0.29640 Alpha virt. eigenvalues -- 0.31038 0.31942 0.33477 0.35829 0.37016 Alpha virt. eigenvalues -- 0.40808 0.42249 0.43579 0.45213 0.49277 Alpha virt. eigenvalues -- 0.50521 0.53396 0.55273 0.58203 0.60608 Alpha virt. eigenvalues -- 0.63177 0.64249 0.66647 0.69551 0.70426 Alpha virt. eigenvalues -- 0.76263 0.78385 0.81888 0.85746 0.89475 Alpha virt. eigenvalues -- 0.94344 0.97416 1.01827 1.05507 1.06152 Alpha virt. eigenvalues -- 1.10692 1.15971 1.22409 1.24533 1.30289 Alpha virt. eigenvalues -- 1.31091 1.37284 1.43815 1.47879 1.51769 Alpha virt. eigenvalues -- 1.52470 1.60261 1.66531 1.69663 1.73414 Alpha virt. eigenvalues -- 1.74421 1.78164 1.80959 1.86654 1.92426 Alpha virt. eigenvalues -- 1.98468 2.02699 2.05915 2.11343 2.13428 Alpha virt. eigenvalues -- 2.17046 2.19868 2.22935 2.24893 2.26796 Alpha virt. eigenvalues -- 2.30518 2.31840 2.33571 2.39350 2.43008 Alpha virt. eigenvalues -- 2.46344 2.53131 2.61223 2.70591 2.72563 Alpha virt. eigenvalues -- 2.75312 2.77471 2.79852 2.95695 3.13563 Alpha virt. eigenvalues -- 3.21471 3.24973 3.29793 3.34530 3.38993 Alpha virt. eigenvalues -- 3.41882 3.46790 3.50974 3.53805 3.55007 Alpha virt. eigenvalues -- 3.74919 3.90294 4.18941 4.21325 4.39568 Alpha virt. eigenvalues -- 5.04219 5.39129 5.74924 6.87495 6.97237 Alpha virt. eigenvalues -- 7.02100 7.14940 7.31272 7.91009 17.32928 Alpha virt. eigenvalues -- 17.37858 17.55521 23.84432 23.93192 49.93416 Alpha virt. eigenvalues -- 189.07048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959791 0.210181 -0.005165 -0.024279 -0.058132 -0.022148 2 C 0.210181 5.161990 0.077772 0.013401 0.419934 0.396342 3 S -0.005165 0.077772 15.907384 0.283046 -0.034604 -0.040082 4 H -0.024279 0.013401 0.283046 0.636163 0.004506 -0.010797 5 H -0.058132 0.419934 -0.034604 0.004506 0.558063 -0.027771 6 H -0.022148 0.396342 -0.040082 -0.010797 -0.027771 0.564892 7 O 0.188066 0.006523 -0.029852 0.001058 0.007124 -0.005705 8 H -0.010144 -0.028837 0.031456 -0.000179 0.000401 0.000144 9 H 0.407256 -0.022502 -0.013745 0.000036 -0.004252 0.006784 10 H 0.413447 -0.046511 0.015279 -0.000215 -0.000005 -0.006909 7 8 9 10 1 C 0.188066 -0.010144 0.407256 0.413447 2 C 0.006523 -0.028837 -0.022502 -0.046511 3 S -0.029852 0.031456 -0.013745 0.015279 4 H 0.001058 -0.000179 0.000036 -0.000215 5 H 0.007124 0.000401 -0.004252 -0.000005 6 H -0.005705 0.000144 0.006784 -0.006909 7 O 8.076834 0.273917 -0.042058 -0.053920 8 H 0.273917 0.472032 -0.010060 0.010675 9 H -0.042058 -0.010060 0.610676 -0.042570 10 H -0.053920 0.010675 -0.042570 0.598363 Mulliken charges: 1 1 C -0.058874 2 C -0.188293 3 S -0.191489 4 H 0.097260 5 H 0.134736 6 H 0.145250 7 O -0.421987 8 H 0.260596 9 H 0.110436 10 H 0.112366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163928 2 C 0.091693 3 S -0.094230 7 O -0.161392 APT charges: 1 1 C 0.438233 2 C 0.141472 3 S -0.148277 4 H 0.027235 5 H -0.013665 6 H -0.029691 7 O -0.598452 8 H 0.264958 9 H -0.050066 10 H -0.031748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356419 2 C 0.098116 3 S -0.121042 7 O -0.333493 Electronic spatial extent (au): = 444.4291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2557 Y= 0.8393 Z= 0.0181 Tot= 0.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9752 YY= -29.6480 ZZ= -32.8802 XY= -3.2369 XZ= 1.9668 YZ= -0.4499 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8073 YY= 4.5198 ZZ= 1.2876 XY= -3.2369 XZ= 1.9668 YZ= -0.4499 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4908 YYY= -5.8558 ZZZ= 1.9170 XYY= -0.7146 XXY= 2.9387 XXZ= -1.6253 XZZ= -1.4742 YZZ= 0.0269 YYZ= 0.3524 XYZ= -3.6428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8437 YYYY= -123.2592 ZZZZ= -65.4498 XXXY= -19.2922 XXXZ= -0.9906 YYYX= 5.8098 YYYZ= -2.4348 ZZZX= 2.1506 ZZZY= -1.2944 XXYY= -86.7422 XXZZ= -78.9787 YYZZ= -33.8794 XXYZ= -0.7036 YYXZ= 1.9867 ZZXY= 0.3147 N-N= 1.671021191505D+02 E-N=-1.644092068814D+03 KE= 5.521205880429D+02 Exact polarizability: 58.085 -3.464 50.831 0.411 0.616 44.444 Approx polarizability: 76.357 -6.034 75.512 -1.717 -0.884 66.411 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 0.000010011 0.000002280 0.000002119 2 6 -0.000001947 -0.000047177 0.000064536 3 16 0.000686472 0.003333507 -0.003929915 4 1 -0.000704273 -0.003317646 0.003927764 5 1 0.000014660 0.000057347 -0.000019828 6 1 -0.000004495 -0.000018125 -0.000038330 7 8 0.000009817 -0.000008207 0.000004641 8 1 -0.000008205 -0.000006053 -0.000003729 9 1 0.000001138 -0.000000679 -0.000008810 10 1 -0.000003178 0.000004752 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929915 RMS 0.001341274 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 166.9940098735 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000030 -0.000138 0.000163 Rot= 1.000000 0.000024 0.000033 0.000024 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) = -553.314731625 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 0.28526847D+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= 4.24D+01 1.79D+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= 6.24D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.27 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 -- -88.85551 -19.13145 -10.22909 -10.21277 -7.94166 Alpha occ. eigenvalues -- -5.90543 -5.90204 -5.89567 -1.03388 -0.80408 Alpha occ. eigenvalues -- -0.71142 -0.61776 -0.52555 -0.47270 -0.46423 Alpha occ. eigenvalues -- -0.42391 -0.38979 -0.35989 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25475 Alpha virt. eigenvalues -- -0.01202 0.00042 0.01775 0.02817 0.03392 Alpha virt. eigenvalues -- 0.04008 0.06378 0.06829 0.07135 0.08742 Alpha virt. eigenvalues -- 0.09983 0.10389 0.12699 0.13988 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16872 0.18925 0.20692 0.22169 Alpha virt. eigenvalues -- 0.24046 0.24802 0.25876 0.27514 0.29688 Alpha virt. eigenvalues -- 0.31022 0.31948 0.33480 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40822 0.42131 0.43468 0.45134 0.49253 Alpha virt. eigenvalues -- 0.50491 0.53398 0.55276 0.58171 0.60533 Alpha virt. eigenvalues -- 0.63166 0.64246 0.66642 0.69484 0.70235 Alpha virt. eigenvalues -- 0.76142 0.78392 0.81900 0.85715 0.89475 Alpha virt. eigenvalues -- 0.94290 0.97414 1.01822 1.05513 1.06130 Alpha virt. eigenvalues -- 1.10697 1.15989 1.22405 1.24533 1.30310 Alpha virt. eigenvalues -- 1.31055 1.37275 1.43793 1.47082 1.51376 Alpha virt. eigenvalues -- 1.52121 1.60527 1.66823 1.69777 1.73473 Alpha virt. eigenvalues -- 1.74424 1.78167 1.80952 1.86194 1.92402 Alpha virt. eigenvalues -- 1.98572 2.02226 2.06102 2.11528 2.13378 Alpha virt. eigenvalues -- 2.17077 2.20084 2.22690 2.24692 2.26038 Alpha virt. eigenvalues -- 2.30526 2.31846 2.33578 2.39414 2.42919 Alpha virt. eigenvalues -- 2.46353 2.53128 2.61181 2.70557 2.72047 Alpha virt. eigenvalues -- 2.74775 2.77431 2.79581 2.95691 3.13577 Alpha virt. eigenvalues -- 3.21258 3.24930 3.29791 3.34480 3.38972 Alpha virt. eigenvalues -- 3.41861 3.46786 3.50976 3.53819 3.55005 Alpha virt. eigenvalues -- 3.74875 3.90293 4.18917 4.21318 4.39565 Alpha virt. eigenvalues -- 5.04229 5.39132 5.74928 6.87500 6.97243 Alpha virt. eigenvalues -- 7.02103 7.14945 7.31279 7.90084 17.32854 Alpha virt. eigenvalues -- 17.37363 17.55417 23.84427 23.93186 49.93421 Alpha virt. eigenvalues -- 189.05842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960359 0.209328 -0.001600 -0.024214 -0.058138 -0.022505 2 C 0.209328 5.164121 0.074085 0.012288 0.419321 0.397108 3 S -0.001600 0.074085 15.909728 0.284535 -0.034136 -0.040310 4 H -0.024214 0.012288 0.284535 0.632456 0.004476 -0.010772 5 H -0.058138 0.419321 -0.034136 0.004476 0.558316 -0.027754 6 H -0.022505 0.397108 -0.040310 -0.010772 -0.027754 0.564517 7 O 0.188463 0.006328 -0.030128 0.001147 0.007129 -0.005708 8 H -0.010284 -0.028656 0.031387 -0.000215 0.000395 0.000145 9 H 0.407484 -0.022560 -0.013932 0.000041 -0.004257 0.006781 10 H 0.413338 -0.046334 0.015252 -0.000214 -0.000022 -0.006898 7 8 9 10 1 C 0.188463 -0.010284 0.407484 0.413338 2 C 0.006328 -0.028656 -0.022560 -0.046334 3 S -0.030128 0.031387 -0.013932 0.015252 4 H 0.001147 -0.000215 0.000041 -0.000214 5 H 0.007129 0.000395 -0.004257 -0.000022 6 H -0.005708 0.000145 0.006781 -0.006898 7 O 8.076749 0.274029 -0.042079 -0.053953 8 H 0.274029 0.471845 -0.010054 0.010666 9 H -0.042079 -0.010054 0.610678 -0.042575 10 H -0.053953 0.010666 -0.042575 0.598379 Mulliken charges: 1 1 C -0.062231 2 C -0.185029 3 S -0.194879 4 H 0.100472 5 H 0.134670 6 H 0.145396 7 O -0.421977 8 H 0.260743 9 H 0.110474 10 H 0.112362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160604 2 C 0.095037 3 S -0.094407 7 O -0.161234 APT charges: 1 1 C 0.437998 2 C 0.140416 3 S -0.145712 4 H 0.025688 5 H -0.013889 6 H -0.029338 7 O -0.598011 8 H 0.264672 9 H -0.050054 10 H -0.031770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356174 2 C 0.097189 3 S -0.120023 7 O -0.333340 Electronic spatial extent (au): = 444.6295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2562 Y= 0.8413 Z= 0.0163 Tot= 0.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9945 YY= -29.6590 ZZ= -32.8780 XY= -3.2290 XZ= 1.9535 YZ= -0.4644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8173 YY= 4.5181 ZZ= 1.2991 XY= -3.2290 XZ= 1.9535 YZ= -0.4644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5484 YYY= -5.8096 ZZZ= 1.8858 XYY= -0.7324 XXY= 2.9776 XXZ= -1.6803 XZZ= -1.4711 YZZ= 0.0167 YYZ= 0.3645 XYZ= -3.6571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0335 YYYY= -123.4900 ZZZZ= -65.6277 XXXY= -19.1759 XXXZ= -1.1454 YYYX= 5.8756 YYYZ= -2.3834 ZZZX= 2.0975 ZZZY= -1.2355 XXYY= -86.8277 XXZZ= -79.0205 YYZZ= -33.9048 XXYZ= -0.6734 YYXZ= 1.9959 ZZXY= 0.3043 N-N= 1.669940098735D+02 E-N=-1.643854695003D+03 KE= 5.520954176435D+02 Exact polarizability: 58.130 -3.476 51.037 0.412 0.436 44.655 Approx polarizability: 76.430 -5.990 75.894 -1.804 -1.262 66.879 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 -0.000010026 -0.000003451 -0.000003102 2 6 0.000002009 0.000046514 -0.000065363 3 16 -0.000650623 -0.003155447 0.003725913 4 1 0.000666844 0.003142049 -0.003717346 5 1 -0.000014402 -0.000057424 0.000018531 6 1 0.000003457 0.000019554 0.000037977 7 8 -0.000009512 0.000008829 -0.000004904 8 1 0.000008730 0.000005545 0.000005302 9 1 0.000000447 -0.000001225 0.000007541 10 1 0.000003076 -0.000004943 -0.000004548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725913 RMS 0.001270316 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 166.9984233965 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000042 0.000033 -0.000163 Rot= 1.000000 0.000021 0.000030 0.000004 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) = -553.314719199 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.28694872D+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= 4.24D+01 1.79D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.29 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 -- -88.85491 -19.13172 -10.23040 -10.21286 -7.94128 Alpha occ. eigenvalues -- -5.90502 -5.90162 -5.89529 -1.03411 -0.80436 Alpha occ. eigenvalues -- -0.71164 -0.61777 -0.52487 -0.47307 -0.46437 Alpha occ. eigenvalues -- -0.42352 -0.39025 -0.35991 -0.33182 -0.29403 Alpha occ. eigenvalues -- -0.25489 Alpha virt. eigenvalues -- -0.01135 0.00035 0.01807 0.02796 0.03418 Alpha virt. eigenvalues -- 0.04034 0.06380 0.06827 0.07137 0.08740 Alpha virt. eigenvalues -- 0.09981 0.10380 0.12711 0.13959 0.15758 Alpha virt. eigenvalues -- 0.16348 0.16853 0.18851 0.20681 0.22169 Alpha virt. eigenvalues -- 0.24009 0.24758 0.25868 0.27507 0.29658 Alpha virt. eigenvalues -- 0.31021 0.31943 0.33473 0.35850 0.37024 Alpha virt. eigenvalues -- 0.40808 0.42172 0.43550 0.45172 0.49247 Alpha virt. eigenvalues -- 0.50489 0.53393 0.55214 0.58136 0.60540 Alpha virt. eigenvalues -- 0.63041 0.64073 0.66542 0.69509 0.70300 Alpha virt. eigenvalues -- 0.76193 0.78382 0.81893 0.85731 0.89449 Alpha virt. eigenvalues -- 0.94280 0.97405 1.01808 1.05496 1.06149 Alpha virt. eigenvalues -- 1.10686 1.15972 1.22437 1.24522 1.30293 Alpha virt. eigenvalues -- 1.31076 1.37241 1.43653 1.47461 1.51592 Alpha virt. eigenvalues -- 1.52192 1.60397 1.66564 1.69631 1.73390 Alpha virt. eigenvalues -- 1.74294 1.78118 1.80813 1.86412 1.92358 Alpha virt. eigenvalues -- 1.98441 2.02398 2.05938 2.11213 2.13074 Alpha virt. eigenvalues -- 2.16916 2.19908 2.22807 2.24689 2.26230 Alpha virt. eigenvalues -- 2.30169 2.31741 2.33157 2.39174 2.42689 Alpha virt. eigenvalues -- 2.46069 2.52891 2.61067 2.70573 2.72304 Alpha virt. eigenvalues -- 2.75011 2.77518 2.79574 2.95528 3.13681 Alpha virt. eigenvalues -- 3.21323 3.24776 3.29787 3.34455 3.39102 Alpha virt. eigenvalues -- 3.42065 3.46845 3.51059 3.53863 3.54954 Alpha virt. eigenvalues -- 3.74916 3.89963 4.18370 4.20185 4.39303 Alpha virt. eigenvalues -- 5.04189 5.39071 5.74868 6.87480 6.97211 Alpha virt. eigenvalues -- 7.02030 7.14870 7.31231 7.90544 17.32888 Alpha virt. eigenvalues -- 17.37589 17.55461 23.84317 23.92270 49.93395 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967619 0.208001 -0.003867 -0.024308 -0.058256 -0.022166 2 C 0.208001 5.163925 0.076116 0.012899 0.419789 0.396540 3 S -0.003867 0.076116 15.908578 0.283793 -0.034293 -0.040302 4 H -0.024308 0.012899 0.283793 0.634278 0.004492 -0.010779 5 H -0.058256 0.419789 -0.034293 0.004492 0.557957 -0.027785 6 H -0.022166 0.396540 -0.040302 -0.010779 -0.027785 0.564797 7 O 0.187833 0.006457 -0.029942 0.001115 0.007116 -0.005707 8 H -0.010205 -0.028753 0.031453 -0.000198 0.000398 0.000143 9 H 0.406665 -0.022653 -0.013927 0.000039 -0.004270 0.006766 10 H 0.412523 -0.046325 0.015314 -0.000214 -0.000004 -0.006906 7 8 9 10 1 C 0.187833 -0.010205 0.406665 0.412523 2 C 0.006457 -0.028753 -0.022653 -0.046325 3 S -0.029942 0.031453 -0.013927 0.015314 4 H 0.001115 -0.000198 0.000039 -0.000214 5 H 0.007116 0.000398 -0.004270 -0.000004 6 H -0.005707 0.000143 0.006766 -0.006906 7 O 8.076305 0.274007 -0.042548 -0.053957 8 H 0.274007 0.471707 -0.009993 0.010639 9 H -0.042548 -0.009993 0.611486 -0.042177 10 H -0.053957 0.010639 -0.042177 0.598218 Mulliken charges: 1 1 C -0.063840 2 C -0.185995 3 S -0.192924 4 H 0.098882 5 H 0.134855 6 H 0.145398 7 O -0.420677 8 H 0.260802 9 H 0.110611 10 H 0.112889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159659 2 C 0.094258 3 S -0.094042 7 O -0.159876 APT charges: 1 1 C 0.442916 2 C 0.140096 3 S -0.146885 4 H 0.026502 5 H -0.013400 6 H -0.029718 7 O -0.599532 8 H 0.265092 9 H -0.052451 10 H -0.032619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357846 2 C 0.096978 3 S -0.120384 7 O -0.334440 Electronic spatial extent (au): = 444.6673 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2583 Y= 0.8349 Z= 0.0259 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9916 YY= -29.6582 ZZ= -32.8976 XY= -3.2220 XZ= 1.9461 YZ= -0.4495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8091 YY= 4.5243 ZZ= 1.2848 XY= -3.2220 XZ= 1.9461 YZ= -0.4495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4758 YYY= -5.8607 ZZZ= 1.9478 XYY= -0.7106 XXY= 2.9354 XXZ= -1.6189 XZZ= -1.4454 YZZ= 0.0045 YYZ= 0.3801 XYZ= -3.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0578 YYYY= -123.3950 ZZZZ= -65.7647 XXXY= -19.1635 XXXZ= -1.1631 YYYX= 5.9091 YYYZ= -2.3753 ZZZX= 2.0647 ZZZY= -1.2393 XXYY= -86.7974 XXZZ= -79.0865 YYZZ= -33.9486 XXYZ= -0.6631 YYXZ= 1.9628 ZZXY= 0.3417 N-N= 1.669984233965D+02 E-N=-1.643860258145D+03 KE= 5.520916375165D+02 Exact polarizability: 58.175 -3.504 50.974 0.426 0.512 44.725 Approx polarizability: 76.485 -6.050 75.774 -1.772 -1.079 66.923 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 -0.001219884 0.001123576 -0.004991080 2 6 -0.000073966 -0.000369161 0.000458204 3 16 0.000000132 -0.000001965 0.000006317 4 1 0.000002393 0.000001529 0.000009090 5 1 0.000071239 0.000356920 -0.000164160 6 1 0.000025041 -0.000033682 -0.000317953 7 8 0.000074866 0.000188297 -0.000050263 8 1 -0.000003328 0.000037047 0.000021085 9 1 -0.000291290 0.000010967 0.005725088 10 1 0.001414797 -0.001313528 -0.000696330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725088 RMS 0.001476419 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 167.0975696592 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000042 -0.000033 0.000163 Rot= 1.000000 -0.000021 -0.000030 -0.000004 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) = -553.314717029 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.28058389D+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= 4.23D+01 1.79D+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= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85483 -19.13123 -10.22779 -10.21269 -7.94119 Alpha occ. eigenvalues -- -5.90494 -5.90154 -5.89521 -1.03369 -0.80438 Alpha occ. eigenvalues -- -0.71248 -0.61853 -0.52628 -0.47270 -0.46459 Alpha occ. eigenvalues -- -0.42440 -0.39023 -0.36003 -0.33214 -0.29416 Alpha occ. eigenvalues -- -0.25476 Alpha virt. eigenvalues -- -0.01128 0.00043 0.01828 0.02836 0.03428 Alpha virt. eigenvalues -- 0.04045 0.06387 0.06838 0.07143 0.08743 Alpha virt. eigenvalues -- 0.10004 0.10396 0.12731 0.14009 0.15831 Alpha virt. eigenvalues -- 0.16385 0.16895 0.18996 0.20705 0.22173 Alpha virt. eigenvalues -- 0.24093 0.24847 0.25890 0.27512 0.29670 Alpha virt. eigenvalues -- 0.31039 0.31946 0.33484 0.35837 0.37013 Alpha virt. eigenvalues -- 0.40823 0.42217 0.43494 0.45173 0.49282 Alpha virt. eigenvalues -- 0.50519 0.53400 0.55334 0.58235 0.60598 Alpha virt. eigenvalues -- 0.63279 0.64432 0.66770 0.69538 0.70360 Alpha virt. eigenvalues -- 0.76206 0.78396 0.81894 0.85727 0.89502 Alpha virt. eigenvalues -- 0.94356 0.97425 1.01840 1.05523 1.06133 Alpha virt. eigenvalues -- 1.10702 1.15989 1.22376 1.24544 1.30306 Alpha virt. eigenvalues -- 1.31071 1.37315 1.43957 1.47493 1.51644 Alpha virt. eigenvalues -- 1.52297 1.60406 1.66794 1.69800 1.73498 Alpha virt. eigenvalues -- 1.74554 1.78215 1.81106 1.86433 1.92468 Alpha virt. eigenvalues -- 1.98600 2.02525 2.06076 2.11602 2.13753 Alpha virt. eigenvalues -- 2.17202 2.20038 2.22866 2.24901 2.26484 Alpha virt. eigenvalues -- 2.30854 2.31927 2.34076 2.39597 2.43233 Alpha virt. eigenvalues -- 2.46656 2.53370 2.61346 2.70569 2.72357 Alpha virt. eigenvalues -- 2.75036 2.77378 2.79818 2.95858 3.13451 Alpha virt. eigenvalues -- 3.21405 3.25129 3.29797 3.34559 3.38864 Alpha virt. eigenvalues -- 3.41675 3.46729 3.50894 3.53761 3.55064 Alpha virt. eigenvalues -- 3.74878 3.90619 4.19118 4.22852 4.39850 Alpha virt. eigenvalues -- 5.04260 5.39191 5.74985 6.87514 6.97268 Alpha virt. eigenvalues -- 7.02172 7.15013 7.31319 7.90545 17.32895 Alpha virt. eigenvalues -- 17.37599 17.55480 23.84520 23.94151 49.93441 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952443 0.211540 -0.002883 -0.024197 -0.058029 -0.022476 2 C 0.211540 5.162153 0.075717 0.012794 0.419479 0.396905 3 S -0.002883 0.075717 15.908545 0.283861 -0.034442 -0.040097 4 H -0.024197 0.012794 0.283861 0.634205 0.004490 -0.010789 5 H -0.058029 0.419479 -0.034442 0.004490 0.558416 -0.027740 6 H -0.022476 0.396905 -0.040097 -0.010789 -0.027740 0.564612 7 O 0.188687 0.006395 -0.030032 0.001091 0.007138 -0.005707 8 H -0.010225 -0.028737 0.031391 -0.000197 0.000398 0.000146 9 H 0.408046 -0.022387 -0.013746 0.000038 -0.004239 0.006797 10 H 0.414263 -0.046513 0.015215 -0.000215 -0.000024 -0.006901 7 8 9 10 1 C 0.188687 -0.010225 0.408046 0.414263 2 C 0.006395 -0.028737 -0.022387 -0.046513 3 S -0.030032 0.031391 -0.013746 0.015215 4 H 0.001091 -0.000197 0.000038 -0.000215 5 H 0.007138 0.000398 -0.004239 -0.000024 6 H -0.005707 0.000146 0.006797 -0.006901 7 O 8.077262 0.273939 -0.041583 -0.053913 8 H 0.273939 0.472169 -0.010121 0.010701 9 H -0.041583 -0.010121 0.609923 -0.042969 10 H -0.053913 0.010701 -0.042969 0.598526 Mulliken charges: 1 1 C -0.057168 2 C -0.187346 3 S -0.193531 4 H 0.098919 5 H 0.134552 6 H 0.145250 7 O -0.423278 8 H 0.260536 9 H 0.110238 10 H 0.111828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164898 2 C 0.092455 3 S -0.094612 7 O -0.162742 APT charges: 1 1 C 0.433361 2 C 0.141776 3 S -0.147107 4 H 0.026438 5 H -0.014154 6 H -0.029310 7 O -0.596951 8 H 0.264545 9 H -0.047702 10 H -0.030896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354764 2 C 0.098312 3 S -0.120669 7 O -0.332406 Electronic spatial extent (au): = 444.3915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2537 Y= 0.8456 Z= 0.0089 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9779 YY= -29.6487 ZZ= -32.8611 XY= -3.2440 XZ= 1.9739 YZ= -0.4647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8153 YY= 4.5139 ZZ= 1.3015 XY= -3.2440 XZ= 1.9739 YZ= -0.4647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5639 YYY= -5.8049 ZZZ= 1.8562 XYY= -0.7363 XXY= 2.9803 XXZ= -1.6859 XZZ= -1.4993 YZZ= 0.0389 YYZ= 0.3370 XYZ= -3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8192 YYYY= -123.3529 ZZZZ= -65.3160 XXXY= -19.3050 XXXZ= -0.9738 YYYX= 5.7763 YYYZ= -2.4430 ZZZX= 2.1821 ZZZY= -1.2903 XXYY= -86.7716 XXZZ= -78.9137 YYZZ= -33.8363 XXYZ= -0.7140 YYXZ= 2.0195 ZZXY= 0.2778 N-N= 1.670975696592D+02 E-N=-1.644086084309D+03 KE= 5.521243828119D+02 Exact polarizability: 58.040 -3.436 50.893 0.397 0.541 44.376 Approx polarizability: 76.303 -5.974 75.629 -1.749 -1.063 66.370 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 0.001224641 -0.001155726 0.005323480 2 6 0.000073654 0.000367877 -0.000462717 3 16 0.000000187 0.000001960 -0.000003883 4 1 -0.000003117 -0.000000221 -0.000005445 5 1 -0.000070895 -0.000355841 0.000162336 6 1 -0.000027388 0.000035342 0.000318541 7 8 -0.000073730 -0.000182905 0.000046335 8 1 0.000004405 -0.000037626 -0.000019927 9 1 0.000312129 -0.000008739 -0.006064697 10 1 -0.001439886 0.001335879 0.000705976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064697 RMS 0.001560646 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 167.0134660279 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000108 0.000066 -0.000016 Rot= 1.000000 0.000018 0.000014 -0.000003 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) = -553.314716297 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 0.28102385D+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= 4.23D+01 1.77D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.75D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.25 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 -- -88.85491 -19.13148 -10.22883 -10.21390 -7.94128 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89529 -1.03392 -0.80401 Alpha occ. eigenvalues -- -0.71226 -0.61755 -0.52523 -0.47240 -0.46493 Alpha occ. eigenvalues -- -0.42355 -0.38990 -0.35999 -0.33203 -0.29408 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01139 0.00035 0.01811 0.02813 0.03425 Alpha virt. eigenvalues -- 0.04035 0.06376 0.06834 0.07125 0.08735 Alpha virt. eigenvalues -- 0.09982 0.10388 0.12703 0.13969 0.15759 Alpha virt. eigenvalues -- 0.16349 0.16832 0.18953 0.20684 0.22159 Alpha virt. eigenvalues -- 0.24027 0.24777 0.25872 0.27491 0.29660 Alpha virt. eigenvalues -- 0.31041 0.31949 0.33480 0.35835 0.37025 Alpha virt. eigenvalues -- 0.40811 0.42191 0.43531 0.45175 0.49262 Alpha virt. eigenvalues -- 0.50484 0.53340 0.55348 0.58113 0.60554 Alpha virt. eigenvalues -- 0.63252 0.64198 0.66634 0.69206 0.70302 Alpha virt. eigenvalues -- 0.76189 0.78382 0.81879 0.85703 0.89502 Alpha virt. eigenvalues -- 0.94275 0.97430 1.01817 1.05494 1.06153 Alpha virt. eigenvalues -- 1.10665 1.15959 1.22456 1.24562 1.30293 Alpha virt. eigenvalues -- 1.31111 1.37273 1.43796 1.47465 1.51562 Alpha virt. eigenvalues -- 1.52228 1.60194 1.66636 1.69676 1.73410 Alpha virt. eigenvalues -- 1.74365 1.78104 1.80904 1.86418 1.92480 Alpha virt. eigenvalues -- 1.98466 2.02319 2.05909 2.11283 2.13080 Alpha virt. eigenvalues -- 2.17279 2.19712 2.22688 2.24460 2.26138 Alpha virt. eigenvalues -- 2.30102 2.31843 2.33640 2.39285 2.42821 Alpha virt. eigenvalues -- 2.46265 2.53104 2.61184 2.70541 2.72341 Alpha virt. eigenvalues -- 2.75038 2.77530 2.79649 2.95661 3.13710 Alpha virt. eigenvalues -- 3.21328 3.24972 3.29590 3.34487 3.38929 Alpha virt. eigenvalues -- 3.41855 3.46966 3.51003 3.53904 3.55009 Alpha virt. eigenvalues -- 3.74702 3.90304 4.17594 4.21526 4.39398 Alpha virt. eigenvalues -- 5.04212 5.39131 5.74969 6.87504 6.97231 Alpha virt. eigenvalues -- 7.02074 7.14963 7.31276 7.90555 17.32886 Alpha virt. eigenvalues -- 17.37591 17.55477 23.83542 23.93244 49.93416 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959450 0.208606 -0.003083 -0.024265 -0.058272 -0.022400 2 C 0.208606 5.169269 0.074808 0.012726 0.418763 0.396168 3 S -0.003083 0.074808 15.909167 0.283856 -0.034464 -0.040429 4 H -0.024265 0.012726 0.283856 0.634355 0.004472 -0.010775 5 H -0.058272 0.418763 -0.034464 0.004472 0.558515 -0.027479 6 H -0.022400 0.396168 -0.040429 -0.010775 -0.027479 0.564788 7 O 0.188405 0.006499 -0.029958 0.001116 0.007133 -0.005742 8 H -0.010297 -0.028694 0.031393 -0.000199 0.000397 0.000159 9 H 0.407522 -0.022616 -0.013845 0.000035 -0.004247 0.006767 10 H 0.413480 -0.046213 0.015269 -0.000217 -0.000030 -0.006875 7 8 9 10 1 C 0.188405 -0.010297 0.407522 0.413480 2 C 0.006499 -0.028694 -0.022616 -0.046213 3 S -0.029958 0.031393 -0.013845 0.015269 4 H 0.001116 -0.000199 0.000035 -0.000217 5 H 0.007133 0.000397 -0.004247 -0.000030 6 H -0.005742 0.000159 0.006767 -0.006875 7 O 8.076605 0.274034 -0.042190 -0.053810 8 H 0.274034 0.471879 -0.010041 0.010700 9 H -0.042190 -0.010041 0.610939 -0.042677 10 H -0.053810 0.010700 -0.042677 0.598056 Mulliken charges: 1 1 C -0.059145 2 C -0.189316 3 S -0.192713 4 H 0.098895 5 H 0.135214 6 H 0.145818 7 O -0.422092 8 H 0.260669 9 H 0.110354 10 H 0.112317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163525 2 C 0.091716 3 S -0.093819 7 O -0.161423 APT charges: 1 1 C 0.436105 2 C 0.144102 3 S -0.146750 4 H 0.026373 5 H -0.015141 6 H -0.030545 7 O -0.598290 8 H 0.264927 9 H -0.050330 10 H -0.030450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355325 2 C 0.098415 3 S -0.120377 7 O -0.333363 Electronic spatial extent (au): = 444.6065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2540 Y= 0.8379 Z= 0.0178 Tot= 0.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9764 YY= -29.6641 ZZ= -32.8874 XY= -3.2384 XZ= 1.9585 YZ= -0.4605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8004 YY= 4.5119 ZZ= 1.2885 XY= -3.2384 XZ= 1.9585 YZ= -0.4605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5528 YYY= -5.8702 ZZZ= 1.9088 XYY= -0.7331 XXY= 2.9550 XXZ= -1.6582 XZZ= -1.4790 YZZ= 0.0078 YYZ= 0.3426 XYZ= -3.6512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7302 YYYY= -123.5253 ZZZZ= -65.6732 XXXY= -19.3200 XXXZ= -1.0706 YYYX= 5.7899 YYYZ= -2.4420 ZZZX= 2.1112 ZZZY= -1.2500 XXYY= -86.7808 XXZZ= -79.0050 YYZZ= -33.9564 XXYZ= -0.6952 YYXZ= 1.9856 ZZXY= 0.2859 N-N= 1.670134660279D+02 E-N=-1.643896338225D+03 KE= 5.520970609035D+02 Exact polarizability: 58.058 -3.406 51.024 0.415 0.508 44.668 Approx polarizability: 76.351 -5.916 75.821 -1.760 -1.121 66.840 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 0.002278726 -0.002077813 -0.002167809 2 6 0.001117207 0.003903083 0.001630383 3 16 -0.000047745 0.000054882 -0.000006134 4 1 0.000003254 -0.000028840 0.000012292 5 1 -0.001165886 -0.003791196 0.001650928 6 1 0.000160120 -0.000137011 -0.003274807 7 8 -0.000063176 -0.000000048 0.000046067 8 1 0.000042154 -0.000011453 -0.000023300 9 1 -0.000007055 -0.000023409 0.001164676 10 1 -0.002317599 0.002111804 0.000967703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903083 RMS 0.001578141 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 167.0825425564 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000108 -0.000066 0.000016 Rot= 1.000000 -0.000018 -0.000014 0.000003 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) = -553.314715516 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 0.28652825D+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= 4.24D+01 1.80D+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= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.62D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85482 -19.13147 -10.22937 -10.21164 -7.94119 Alpha occ. eigenvalues -- -5.90493 -5.90154 -5.89520 -1.03389 -0.80474 Alpha occ. eigenvalues -- -0.71184 -0.61876 -0.52591 -0.47338 -0.46404 Alpha occ. eigenvalues -- -0.42437 -0.39058 -0.35995 -0.33193 -0.29412 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01124 0.00043 0.01824 0.02820 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06391 0.06831 0.07155 0.08747 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12738 0.13999 0.15829 Alpha virt. eigenvalues -- 0.16381 0.16923 0.18895 0.20702 0.22183 Alpha virt. eigenvalues -- 0.24075 0.24828 0.25885 0.27527 0.29667 Alpha virt. eigenvalues -- 0.31018 0.31940 0.33477 0.35851 0.37012 Alpha virt. eigenvalues -- 0.40820 0.42198 0.43513 0.45171 0.49267 Alpha virt. eigenvalues -- 0.50524 0.53452 0.55198 0.58261 0.60587 Alpha virt. eigenvalues -- 0.63095 0.64297 0.66657 0.69823 0.70376 Alpha virt. eigenvalues -- 0.76212 0.78395 0.81909 0.85755 0.89447 Alpha virt. eigenvalues -- 0.94359 0.97401 1.01831 1.05525 1.06130 Alpha virt. eigenvalues -- 1.10723 1.16001 1.22358 1.24504 1.30306 Alpha virt. eigenvalues -- 1.31035 1.37286 1.43814 1.47487 1.51674 Alpha virt. eigenvalues -- 1.52259 1.60611 1.66725 1.69756 1.73472 Alpha virt. eigenvalues -- 1.74473 1.78238 1.81014 1.86428 1.92350 Alpha virt. eigenvalues -- 1.98571 2.02599 2.06101 2.11585 2.13702 Alpha virt. eigenvalues -- 2.16842 2.20223 2.22998 2.25029 2.26663 Alpha virt. eigenvalues -- 2.30951 2.31866 2.33537 2.39487 2.43115 Alpha virt. eigenvalues -- 2.46440 2.53166 2.61221 2.70601 2.72313 Alpha virt. eigenvalues -- 2.75013 2.77359 2.79752 2.95722 3.13430 Alpha virt. eigenvalues -- 3.21399 3.24937 3.29996 3.34520 3.39041 Alpha virt. eigenvalues -- 3.41884 3.46602 3.50955 3.53727 3.55005 Alpha virt. eigenvalues -- 3.75094 3.90278 4.19755 4.21651 4.39758 Alpha virt. eigenvalues -- 5.04236 5.39131 5.74885 6.87490 6.97248 Alpha virt. eigenvalues -- 7.02129 7.14921 7.31275 7.90534 17.32897 Alpha virt. eigenvalues -- 17.37597 17.55463 23.85264 23.93206 49.93420 Alpha virt. eigenvalues -- 189.06428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960664 0.210953 -0.003678 -0.024238 -0.057996 -0.022237 2 C 0.210953 5.156673 0.077051 0.012964 0.420483 0.397274 3 S -0.003678 0.077051 15.907949 0.283799 -0.034258 -0.039965 4 H -0.024238 0.012964 0.283799 0.634126 0.004511 -0.010793 5 H -0.057996 0.420483 -0.034258 0.004511 0.557894 -0.028046 6 H -0.022237 0.397274 -0.039965 -0.010793 -0.028046 0.564645 7 O 0.188125 0.006347 -0.030018 0.001091 0.007120 -0.005672 8 H -0.010136 -0.028793 0.031450 -0.000196 0.000399 0.000129 9 H 0.407225 -0.022448 -0.013832 0.000042 -0.004262 0.006797 10 H 0.413292 -0.046621 0.015262 -0.000213 0.000002 -0.006933 7 8 9 10 1 C 0.188125 -0.010136 0.407225 0.413292 2 C 0.006347 -0.028793 -0.022448 -0.046621 3 S -0.030018 0.031450 -0.013832 0.015262 4 H 0.001091 -0.000196 0.000042 -0.000213 5 H 0.007120 0.000399 -0.004262 0.000002 6 H -0.005672 0.000129 0.006797 -0.006933 7 O 8.076976 0.273910 -0.041948 -0.054060 8 H 0.273910 0.471998 -0.010073 0.010641 9 H -0.041948 -0.010073 0.610410 -0.042466 10 H -0.054060 0.010641 -0.042466 0.598699 Mulliken charges: 1 1 C -0.061974 2 C -0.183883 3 S -0.193759 4 H 0.098908 5 H 0.134153 6 H 0.144802 7 O -0.421871 8 H 0.260670 9 H 0.110556 10 H 0.112398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160979 2 C 0.095072 3 S -0.094850 7 O -0.161201 APT charges: 1 1 C 0.440137 2 C 0.137814 3 S -0.147253 4 H 0.026567 5 H -0.012426 6 H -0.028491 7 O -0.598179 8 H 0.264706 9 H -0.049792 10 H -0.033082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357262 2 C 0.096897 3 S -0.120686 7 O -0.333473 Electronic spatial extent (au): = 444.4523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2580 Y= 0.8425 Z= 0.0166 Tot= 0.8812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9932 YY= -29.6432 ZZ= -32.8709 XY= -3.2275 XZ= 1.9619 YZ= -0.4539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8241 YY= 4.5259 ZZ= 1.2982 XY= -3.2275 XZ= 1.9619 YZ= -0.4539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4860 YYY= -5.7962 ZZZ= 1.8939 XYY= -0.7135 XXY= 2.9604 XXZ= -1.6471 XZZ= -1.4662 YZZ= 0.0356 YYZ= 0.3742 XYZ= -3.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1486 YYYY= -123.2255 ZZZZ= -65.4042 XXXY= -19.1477 XXXZ= -1.0649 YYYX= 5.8960 YYYZ= -2.3768 ZZZX= 2.1373 ZZZY= -1.2801 XXYY= -86.7893 XXZZ= -78.9941 YYZZ= -33.8283 XXYZ= -0.6822 YYXZ= 1.9970 ZZXY= 0.3332 N-N= 1.670825425564D+02 E-N=-1.644050040286D+03 KE= 5.521189687143D+02 Exact polarizability: 58.158 -3.535 50.844 0.408 0.545 44.431 Approx polarizability: 76.438 -6.109 75.585 -1.761 -1.021 66.449 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 -0.002205859 0.002009567 0.002154494 2 6 -0.001157466 -0.004063279 -0.001662165 3 16 0.000047441 -0.000053384 0.000008486 4 1 -0.000004222 0.000030357 -0.000008541 5 1 0.001211502 0.003944723 -0.001720494 6 1 -0.000168194 0.000142456 0.003373219 7 8 0.000063661 0.000002412 -0.000046308 8 1 -0.000041600 0.000010998 0.000024511 9 1 0.000008088 0.000023137 -0.001180237 10 1 0.002246648 -0.002046987 -0.000942966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063279 RMS 0.001603224 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 166.9988717495 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000092 0.000205 0.000108 Rot= 1.000000 -0.000025 -0.000023 0.000010 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) = -553.314716211 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.28023922D+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= 4.25D+01 1.79D+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= 6.23D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.10D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.30 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 -- -88.85493 -19.13159 -10.22969 -10.21350 -7.94130 Alpha occ. eigenvalues -- -5.90504 -5.90165 -5.89531 -1.03401 -0.80415 Alpha occ. eigenvalues -- -0.71175 -0.61746 -0.52579 -0.47259 -0.46379 Alpha occ. eigenvalues -- -0.42401 -0.38963 -0.36002 -0.33174 -0.29426 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01137 0.00039 0.01798 0.02808 0.03419 Alpha virt. eigenvalues -- 0.04027 0.06375 0.06828 0.07127 0.08742 Alpha virt. eigenvalues -- 0.09984 0.10370 0.12691 0.13966 0.15791 Alpha virt. eigenvalues -- 0.16332 0.16802 0.18861 0.20703 0.22174 Alpha virt. eigenvalues -- 0.24042 0.24767 0.25876 0.27497 0.29662 Alpha virt. eigenvalues -- 0.31037 0.31948 0.33477 0.35848 0.37031 Alpha virt. eigenvalues -- 0.40807 0.42198 0.43497 0.45161 0.49245 Alpha virt. eigenvalues -- 0.50478 0.53371 0.55151 0.58115 0.60561 Alpha virt. eigenvalues -- 0.63015 0.64304 0.66596 0.69329 0.70305 Alpha virt. eigenvalues -- 0.76198 0.78406 0.81889 0.85720 0.89494 Alpha virt. eigenvalues -- 0.94294 0.97409 1.01797 1.05500 1.06128 Alpha virt. eigenvalues -- 1.10679 1.15972 1.22398 1.24504 1.30330 Alpha virt. eigenvalues -- 1.31055 1.37289 1.43811 1.47463 1.51576 Alpha virt. eigenvalues -- 1.52172 1.60270 1.66627 1.69694 1.73386 Alpha virt. eigenvalues -- 1.74339 1.78002 1.80914 1.86388 1.92237 Alpha virt. eigenvalues -- 1.98367 2.02338 2.05939 2.11347 2.13236 Alpha virt. eigenvalues -- 2.16723 2.19670 2.22647 2.24542 2.26230 Alpha virt. eigenvalues -- 2.30416 2.31558 2.33378 2.39164 2.42780 Alpha virt. eigenvalues -- 2.46130 2.52943 2.61208 2.70613 2.72358 Alpha virt. eigenvalues -- 2.75005 2.77451 2.79723 2.95658 3.13503 Alpha virt. eigenvalues -- 3.21229 3.25041 3.29802 3.34515 3.38917 Alpha virt. eigenvalues -- 3.41982 3.46925 3.51041 3.53928 3.54919 Alpha virt. eigenvalues -- 3.74815 3.90108 4.18029 4.20537 4.39304 Alpha virt. eigenvalues -- 5.04228 5.39098 5.74831 6.87473 6.97241 Alpha virt. eigenvalues -- 7.02103 7.14885 7.31259 7.90554 17.32883 Alpha virt. eigenvalues -- 17.37588 17.55466 23.83876 23.92601 49.93404 Alpha virt. eigenvalues -- 189.06452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963582 0.208520 -0.002852 -0.024298 -0.058186 -0.022615 2 C 0.208520 5.167002 0.074784 0.012842 0.419069 0.396701 3 S -0.002852 0.074784 15.909235 0.283806 -0.034474 -0.040330 4 H -0.024298 0.012842 0.283806 0.634314 0.004476 -0.010784 5 H -0.058186 0.419069 -0.034474 0.004476 0.558338 -0.027574 6 H -0.022615 0.396701 -0.040330 -0.010784 -0.027574 0.564585 7 O 0.187881 0.006477 -0.030017 0.001113 0.007125 -0.005690 8 H -0.010144 -0.028811 0.031461 -0.000200 0.000395 0.000140 9 H 0.406901 -0.022226 -0.013867 0.000037 -0.004237 0.006777 10 H 0.413355 -0.046891 0.015261 -0.000213 -0.000042 -0.006917 7 8 9 10 1 C 0.187881 -0.010144 0.406901 0.413355 2 C 0.006477 -0.028811 -0.022226 -0.046891 3 S -0.030017 0.031461 -0.013867 0.015261 4 H 0.001113 -0.000200 0.000037 -0.000213 5 H 0.007125 0.000395 -0.004237 -0.000042 6 H -0.005690 0.000140 0.006777 -0.006917 7 O 8.076743 0.273855 -0.041941 -0.054137 8 H 0.273855 0.472057 -0.010078 0.010624 9 H -0.041941 -0.010078 0.610139 -0.042373 10 H -0.054137 0.010624 -0.042373 0.598602 Mulliken charges: 1 1 C -0.062144 2 C -0.187466 3 S -0.193007 4 H 0.098908 5 H 0.135112 6 H 0.145706 7 O -0.421408 8 H 0.260702 9 H 0.110867 10 H 0.112731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161454 2 C 0.093352 3 S -0.094099 7 O -0.160706 APT charges: 1 1 C 0.439529 2 C 0.143100 3 S -0.147654 4 H 0.026339 5 H -0.014663 6 H -0.029827 7 O -0.598498 8 H 0.264666 9 H -0.049588 10 H -0.033404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356537 2 C 0.098610 3 S -0.121315 7 O -0.333832 Electronic spatial extent (au): = 444.6908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2604 Y= 0.8331 Z= 0.0140 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9961 YY= -29.6717 ZZ= -32.8817 XY= -3.2224 XZ= 1.9636 YZ= -0.4601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8129 YY= 4.5115 ZZ= 1.3015 XY= -3.2224 XZ= 1.9636 YZ= -0.4601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4666 YYY= -5.8998 ZZZ= 1.8817 XYY= -0.7010 XXY= 2.9262 XXZ= -1.6581 XZZ= -1.4654 YZZ= 0.0052 YYZ= 0.3465 XYZ= -3.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1325 YYYY= -123.6401 ZZZZ= -65.5185 XXXY= -19.1560 XXXZ= -1.0484 YYYX= 5.9297 YYYZ= -2.4389 ZZZX= 2.1663 ZZZY= -1.2783 XXYY= -86.8624 XXZZ= -79.0296 YYZZ= -33.9369 XXYZ= -0.6903 YYXZ= 1.9914 ZZXY= 0.3296 N-N= 1.669988717495D+02 E-N=-1.643862300269D+03 KE= 5.520915485654D+02 Exact polarizability: 58.253 -3.541 51.097 0.380 0.540 44.564 Approx polarizability: 76.599 -6.098 75.931 -1.805 -1.062 66.682 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 -0.003632222 0.003209454 0.003032482 2 6 0.000780707 0.002916797 0.000342779 3 16 0.000026388 0.000007405 -0.000029468 4 1 0.000001774 -0.000031938 0.000019033 5 1 -0.000883944 -0.002837694 0.001203437 6 1 0.000064832 -0.000052113 -0.001485415 7 8 0.000114554 -0.000034386 -0.000070945 8 1 -0.000082923 0.000014914 0.000041069 9 1 0.000016231 0.000025064 -0.001569037 10 1 0.003594604 -0.003217504 -0.001483937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632222 RMS 0.001657199 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 167.0971472766 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000092 -0.000205 -0.000108 Rot= 1.000000 0.000025 0.000023 -0.000010 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) = -553.314714613 A.U. after 8 cycles NFock= 8 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 0.28662783D+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= 4.22D+01 1.79D+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= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.75D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.71D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.09 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 -- -88.85480 -19.13136 -10.22850 -10.21205 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90152 -5.89518 -1.03379 -0.80460 Alpha occ. eigenvalues -- -0.71236 -0.61884 -0.52535 -0.47318 -0.46518 Alpha occ. eigenvalues -- -0.42390 -0.39085 -0.35991 -0.33222 -0.29394 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01126 0.00039 0.01838 0.02824 0.03428 Alpha virt. eigenvalues -- 0.04052 0.06393 0.06837 0.07153 0.08741 Alpha virt. eigenvalues -- 0.10001 0.10405 0.12750 0.14003 0.15801 Alpha virt. eigenvalues -- 0.16400 0.16944 0.18990 0.20683 0.22169 Alpha virt. eigenvalues -- 0.24059 0.24839 0.25880 0.27521 0.29665 Alpha virt. eigenvalues -- 0.31023 0.31942 0.33480 0.35839 0.37005 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43547 0.45184 0.49284 Alpha virt. eigenvalues -- 0.50529 0.53422 0.55392 0.58258 0.60580 Alpha virt. eigenvalues -- 0.63332 0.64192 0.66701 0.69706 0.70365 Alpha virt. eigenvalues -- 0.76202 0.78371 0.81898 0.85738 0.89456 Alpha virt. eigenvalues -- 0.94340 0.97422 1.01852 1.05519 1.06155 Alpha virt. eigenvalues -- 1.10709 1.15989 1.22416 1.24563 1.30268 Alpha virt. eigenvalues -- 1.31090 1.37271 1.43799 1.47490 1.51662 Alpha virt. eigenvalues -- 1.52315 1.60533 1.66734 1.69735 1.73501 Alpha virt. eigenvalues -- 1.74502 1.78332 1.81001 1.86457 1.92591 Alpha virt. eigenvalues -- 1.98670 2.02589 2.06071 2.11512 2.13556 Alpha virt. eigenvalues -- 2.17386 2.20267 2.23046 2.25016 2.26537 Alpha virt. eigenvalues -- 2.30639 2.32071 2.33848 2.39605 2.43158 Alpha virt. eigenvalues -- 2.46575 2.53320 2.61198 2.70524 2.72298 Alpha virt. eigenvalues -- 2.75043 2.77447 2.79678 2.95728 3.13634 Alpha virt. eigenvalues -- 3.21496 3.24866 3.29780 3.34502 3.39041 Alpha virt. eigenvalues -- 3.41759 3.46656 3.50912 3.53687 3.55108 Alpha virt. eigenvalues -- 3.74978 3.90463 4.19824 4.22128 4.39870 Alpha virt. eigenvalues -- 5.04221 5.39164 5.75024 6.87520 6.97239 Alpha virt. eigenvalues -- 7.02100 7.14998 7.31291 7.90535 17.32900 Alpha virt. eigenvalues -- 17.37599 17.55474 23.84985 23.93800 49.93432 Alpha virt. eigenvalues -- 189.06427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956545 0.211004 -0.003900 -0.024204 -0.058088 -0.022030 2 C 0.211004 5.159047 0.077054 0.012849 0.420186 0.396748 3 S -0.003900 0.077054 15.907891 0.283847 -0.034257 -0.040069 4 H -0.024204 0.012849 0.283847 0.634168 0.004507 -0.010784 5 H -0.058088 0.420186 -0.034257 0.004507 0.558052 -0.027950 6 H -0.022030 0.396748 -0.040069 -0.010784 -0.027950 0.564827 7 O 0.188642 0.006375 -0.029961 0.001093 0.007128 -0.005723 8 H -0.010288 -0.028678 0.031383 -0.000194 0.000401 0.000149 9 H 0.407850 -0.022840 -0.013810 0.000041 -0.004272 0.006787 10 H 0.413405 -0.045936 0.015271 -0.000217 0.000015 -0.006890 7 8 9 10 1 C 0.188642 -0.010288 0.407850 0.413405 2 C 0.006375 -0.028678 -0.022840 -0.045936 3 S -0.029961 0.031383 -0.013810 0.015271 4 H 0.001093 -0.000194 0.000041 -0.000217 5 H 0.007128 0.000401 -0.004272 0.000015 6 H -0.005723 0.000149 0.006787 -0.006890 7 O 8.076837 0.274089 -0.042197 -0.053731 8 H 0.274089 0.471819 -0.010035 0.010716 9 H -0.042197 -0.010035 0.611208 -0.042772 10 H -0.053731 0.010716 -0.042772 0.598174 Mulliken charges: 1 1 C -0.058937 2 C -0.185809 3 S -0.193450 4 H 0.098895 5 H 0.134277 6 H 0.144935 7 O -0.422553 8 H 0.260638 9 H 0.110040 10 H 0.111964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163067 2 C 0.093403 3 S -0.094555 7 O -0.161915 APT charges: 1 1 C 0.436740 2 C 0.138785 3 S -0.146346 4 H 0.026601 5 H -0.012896 6 H -0.029199 7 O -0.597976 8 H 0.264970 9 H -0.050540 10 H -0.030138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356062 2 C 0.096690 3 S -0.119746 7 O -0.333006 Electronic spatial extent (au): = 444.3681 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2517 Y= 0.8472 Z= 0.0205 Tot= 0.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9737 YY= -29.6355 ZZ= -32.8765 XY= -3.2434 XZ= 1.9567 YZ= -0.4542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8118 YY= 4.5264 ZZ= 1.2854 XY= -3.2434 XZ= 1.9567 YZ= -0.4542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5717 YYY= -5.7665 ZZZ= 1.9212 XYY= -0.7454 XXY= 2.9889 XXZ= -1.6472 XZZ= -1.4798 YZZ= 0.0383 YYZ= 0.3704 XYZ= -3.6496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7486 YYYY= -123.1103 ZZZZ= -65.5585 XXXY= -19.3106 XXXZ= -1.0873 YYYX= 5.7568 YYYZ= -2.3797 ZZZX= 2.0821 ZZZY= -1.2518 XXYY= -86.7081 XXZZ= -78.9698 YYZZ= -33.8476 XXYZ= -0.6869 YYXZ= 1.9911 ZZXY= 0.2898 N-N= 1.670971472766D+02 E-N=-1.644084089852D+03 KE= 5.521244845873D+02 Exact polarizability: 57.964 -3.400 50.772 0.443 0.513 44.535 Approx polarizability: 76.191 -5.928 75.474 -1.716 -1.079 66.605 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 0.003814890 -0.003381202 -0.003078282 2 6 -0.000806656 -0.003001732 -0.000323950 3 16 -0.000026522 -0.000006927 0.000031452 4 1 -0.000002627 0.000033299 -0.000015355 5 1 0.000909322 0.002922264 -0.001241603 6 1 -0.000067710 0.000054132 0.001503454 7 8 -0.000114495 0.000038835 0.000070489 8 1 0.000083591 -0.000015378 -0.000039987 9 1 -0.000016803 -0.000023501 0.001542535 10 1 -0.003772991 0.003380210 0.001551247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814890 RMS 0.001721270 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 167.0596372421 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000049 0.000082 -0.000245 Rot= 1.000000 0.000094 0.000001 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) = -553.314712878 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.28725741D+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= 4.23D+01 1.78D+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= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.77D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85485 -19.13150 -10.22911 -10.21251 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03394 -0.80444 Alpha occ. eigenvalues -- -0.71203 -0.61832 -0.52581 -0.47262 -0.46454 Alpha occ. eigenvalues -- -0.42453 -0.38990 -0.35997 -0.33218 -0.29409 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01123 0.00043 0.01817 0.02824 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06836 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09993 0.10385 0.12709 0.13987 0.15816 Alpha virt. eigenvalues -- 0.16410 0.16844 0.18923 0.20704 0.22198 Alpha virt. eigenvalues -- 0.24066 0.24799 0.25884 0.27504 0.29655 Alpha virt. eigenvalues -- 0.31034 0.31933 0.33474 0.35826 0.37034 Alpha virt. eigenvalues -- 0.40822 0.42196 0.43534 0.45156 0.49262 Alpha virt. eigenvalues -- 0.50487 0.53448 0.55284 0.58152 0.60567 Alpha virt. eigenvalues -- 0.63201 0.64236 0.66637 0.69719 0.70305 Alpha virt. eigenvalues -- 0.76187 0.78386 0.81887 0.85753 0.89454 Alpha virt. eigenvalues -- 0.94341 0.97413 1.01813 1.05499 1.06151 Alpha virt. eigenvalues -- 1.10708 1.15937 1.22384 1.24528 1.30284 Alpha virt. eigenvalues -- 1.31108 1.37280 1.43795 1.47489 1.51671 Alpha virt. eigenvalues -- 1.52248 1.60409 1.66711 1.69696 1.73434 Alpha virt. eigenvalues -- 1.74496 1.78127 1.81021 1.86432 1.92441 Alpha virt. eigenvalues -- 1.98462 2.02531 2.06005 2.11359 2.13641 Alpha virt. eigenvalues -- 2.17124 2.19883 2.22824 2.24882 2.26252 Alpha virt. eigenvalues -- 2.30831 2.31947 2.33626 2.39406 2.42992 Alpha virt. eigenvalues -- 2.46261 2.53270 2.61187 2.70586 2.72333 Alpha virt. eigenvalues -- 2.75016 2.77422 2.79750 2.95641 3.13531 Alpha virt. eigenvalues -- 3.21386 3.24920 3.29855 3.34486 3.39020 Alpha virt. eigenvalues -- 3.41901 3.46722 3.50945 3.53863 3.54995 Alpha virt. eigenvalues -- 3.74912 3.90272 4.19254 4.21386 4.39682 Alpha virt. eigenvalues -- 5.04215 5.39114 5.74927 6.87496 6.97235 Alpha virt. eigenvalues -- 7.02088 7.14950 7.31273 7.90551 17.32894 Alpha virt. eigenvalues -- 17.37598 17.55475 23.84660 23.93207 49.93414 Alpha virt. eigenvalues -- 189.06448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960295 0.210012 -0.003979 -0.024326 -0.058518 -0.021844 2 C 0.210012 5.160132 0.077019 0.013122 0.419904 0.396663 3 S -0.003979 0.077019 15.908299 0.283630 -0.034571 -0.039774 4 H -0.024326 0.013122 0.283630 0.634418 0.004472 -0.010797 5 H -0.058518 0.419904 -0.034571 0.004472 0.558566 -0.027824 6 H -0.021844 0.396663 -0.039774 -0.010797 -0.027824 0.564394 7 O 0.188072 0.006800 -0.029958 0.001086 0.007112 -0.005680 8 H -0.010295 -0.028736 0.031446 -0.000195 0.000399 0.000130 9 H 0.407692 -0.022836 -0.013841 0.000039 -0.004258 0.006799 10 H 0.413192 -0.046228 0.015274 -0.000216 -0.000029 -0.006911 7 8 9 10 1 C 0.188072 -0.010295 0.407692 0.413192 2 C 0.006800 -0.028736 -0.022836 -0.046228 3 S -0.029958 0.031446 -0.013841 0.015274 4 H 0.001086 -0.000195 0.000039 -0.000216 5 H 0.007112 0.000399 -0.004258 -0.000029 6 H -0.005680 0.000130 0.006799 -0.006911 7 O 8.076730 0.274012 -0.042109 -0.053928 8 H 0.274012 0.471915 -0.010068 0.010680 9 H -0.042109 -0.010068 0.610693 -0.042561 10 H -0.053928 0.010680 -0.042561 0.598414 Mulliken charges: 1 1 C -0.060301 2 C -0.185852 3 S -0.193543 4 H 0.098768 5 H 0.134747 6 H 0.144846 7 O -0.422137 8 H 0.260711 9 H 0.110450 10 H 0.112311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162461 2 C 0.093741 3 S -0.094775 7 O -0.161426 APT charges: 1 1 C 0.438933 2 C 0.140409 3 S -0.146594 4 H 0.026207 5 H -0.014547 6 H -0.028484 7 O -0.598937 8 H 0.264924 9 H -0.050148 10 H -0.031763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357022 2 C 0.097378 3 S -0.120387 7 O -0.334013 Electronic spatial extent (au): = 444.5076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2548 Y= 0.8391 Z= 0.0216 Tot= 0.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9822 YY= -29.6536 ZZ= -32.8780 XY= -3.2317 XZ= 1.9558 YZ= -0.4506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8109 YY= 4.5177 ZZ= 1.2933 XY= -3.2317 XZ= 1.9558 YZ= -0.4506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5282 YYY= -5.8388 ZZZ= 1.9330 XYY= -0.7244 XXY= 2.9563 XXZ= -1.6415 XZZ= -1.4755 YZZ= 0.0190 YYZ= 0.3760 XYZ= -3.6511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9312 YYYY= -123.4603 ZZZZ= -65.4312 XXXY= -19.2504 XXXZ= -1.0837 YYYX= 5.8357 YYYZ= -2.3489 ZZZX= 2.1102 ZZZY= -1.2147 XXYY= -86.7996 XXZZ= -78.9715 YYZZ= -33.8813 XXYZ= -0.6648 YYXZ= 1.9835 ZZXY= 0.3039 N-N= 1.670596372421D+02 E-N=-1.643998785633D+03 KE= 5.521116427995D+02 Exact polarizability: 58.090 -3.439 50.996 0.427 0.464 44.449 Approx polarizability: 76.373 -5.960 75.784 -1.756 -1.148 66.486 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 0.000383891 -0.000221005 -0.000909982 2 6 0.001184246 0.002676395 -0.006891879 3 16 -0.000019913 0.000072817 -0.000029603 4 1 0.000007696 -0.000068463 0.000069894 5 1 -0.000961783 -0.003136029 0.001248129 6 1 -0.000226623 0.000408443 0.005636370 7 8 -0.000017598 -0.000031440 0.000044553 8 1 0.000006121 0.000000961 -0.000007259 9 1 -0.000013949 0.000006575 0.000704135 10 1 -0.000342088 0.000291745 0.000135642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891879 RMS 0.001845069 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 167.0363552066 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000049 -0.000082 0.000245 Rot= 1.000000 -0.000094 -0.000001 -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) = -553.314713965 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.28060556D+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= 4.24D+01 1.79D+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= 6.21D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.22 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 -- -88.85489 -19.13145 -10.22909 -10.21303 -7.94125 Alpha occ. eigenvalues -- -5.90500 -5.90160 -5.89527 -1.03386 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61800 -0.52534 -0.47316 -0.46442 Alpha occ. eigenvalues -- -0.42338 -0.39058 -0.35996 -0.33178 -0.29411 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01141 0.00036 0.01819 0.02809 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06389 0.06830 0.07138 0.08737 Alpha virt. eigenvalues -- 0.09993 0.10392 0.12731 0.13983 0.15773 Alpha virt. eigenvalues -- 0.16325 0.16905 0.18925 0.20682 0.22144 Alpha virt. eigenvalues -- 0.24039 0.24805 0.25873 0.27515 0.29672 Alpha virt. eigenvalues -- 0.31025 0.31956 0.33484 0.35860 0.37003 Alpha virt. eigenvalues -- 0.40809 0.42193 0.43509 0.45190 0.49266 Alpha virt. eigenvalues -- 0.50521 0.53344 0.55265 0.58219 0.60574 Alpha virt. eigenvalues -- 0.63138 0.64261 0.66640 0.69352 0.70354 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81901 0.85705 0.89495 Alpha virt. eigenvalues -- 0.94295 0.97417 1.01835 1.05520 1.06131 Alpha virt. eigenvalues -- 1.10682 1.16024 1.22429 1.24539 1.30315 Alpha virt. eigenvalues -- 1.31039 1.37279 1.43815 1.47465 1.51566 Alpha virt. eigenvalues -- 1.52240 1.60393 1.66646 1.69735 1.73451 Alpha virt. eigenvalues -- 1.74347 1.78198 1.80900 1.86415 1.92381 Alpha virt. eigenvalues -- 1.98576 2.02399 2.06007 2.11507 2.13140 Alpha virt. eigenvalues -- 2.16997 2.20054 2.22746 2.24770 2.26511 Alpha virt. eigenvalues -- 2.30206 2.31783 2.33551 2.39371 2.42938 Alpha virt. eigenvalues -- 2.46440 2.53000 2.61217 2.70564 2.72318 Alpha virt. eigenvalues -- 2.75036 2.77462 2.79646 2.95743 3.13596 Alpha virt. eigenvalues -- 3.21333 3.25006 3.29731 3.34528 3.38945 Alpha virt. eigenvalues -- 3.41842 3.46854 3.51003 3.53761 3.55017 Alpha virt. eigenvalues -- 3.74871 3.90306 4.18588 4.21277 4.39510 Alpha virt. eigenvalues -- 5.04234 5.39147 5.74925 6.87498 6.97244 Alpha virt. eigenvalues -- 7.02115 7.14935 7.31279 7.90538 17.32889 Alpha virt. eigenvalues -- 17.37590 17.55465 23.84222 23.93178 49.93423 Alpha virt. eigenvalues -- 189.06431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959836 0.209518 -0.002779 -0.024176 -0.057764 -0.022784 2 C 0.209518 5.165886 0.074819 0.012568 0.419363 0.396759 3 S -0.002779 0.074819 15.908823 0.284026 -0.034160 -0.040611 4 H -0.024176 0.012568 0.284026 0.634061 0.004511 -0.010772 5 H -0.057764 0.419363 -0.034160 0.004511 0.557824 -0.027700 6 H -0.022784 0.396759 -0.040611 -0.010772 -0.027700 0.565066 7 O 0.188457 0.006052 -0.030019 0.001121 0.007142 -0.005736 8 H -0.010136 -0.028754 0.031398 -0.000199 0.000397 0.000159 9 H 0.407052 -0.022225 -0.013837 0.000038 -0.004251 0.006765 10 H 0.413592 -0.046617 0.015257 -0.000213 0.000001 -0.006897 7 8 9 10 1 C 0.188457 -0.010136 0.407052 0.413592 2 C 0.006052 -0.028754 -0.022225 -0.046617 3 S -0.030019 0.031398 -0.013837 0.015257 4 H 0.001121 -0.000199 0.000038 -0.000213 5 H 0.007142 0.000397 -0.004251 0.000001 6 H -0.005736 0.000159 0.006765 -0.006897 7 O 8.076852 0.273932 -0.042031 -0.053944 8 H 0.273932 0.471965 -0.010046 0.010661 9 H -0.042031 -0.010046 0.610658 -0.042583 10 H -0.053944 0.010661 -0.042583 0.598325 Mulliken charges: 1 1 C -0.060816 2 C -0.187370 3 S -0.192916 4 H 0.099036 5 H 0.134636 6 H 0.145750 7 O -0.421826 8 H 0.260626 9 H 0.110461 10 H 0.112418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162064 2 C 0.093017 3 S -0.093881 7 O -0.161200 APT charges: 1 1 C 0.437280 2 C 0.141536 3 S -0.147404 4 H 0.026736 5 H -0.013026 6 H -0.030584 7 O -0.597525 8 H 0.264708 9 H -0.049969 10 H -0.031752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355558 2 C 0.097927 3 S -0.120668 7 O -0.332817 Electronic spatial extent (au): = 444.5511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2571 Y= 0.8413 Z= 0.0127 Tot= 0.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9872 YY= -29.6536 ZZ= -32.8804 XY= -3.2345 XZ= 1.9646 YZ= -0.4640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8134 YY= 4.5202 ZZ= 1.2933 XY= -3.2345 XZ= 1.9646 YZ= -0.4640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5111 YYY= -5.8275 ZZZ= 1.8693 XYY= -0.7225 XXY= 2.9595 XXZ= -1.6640 XZZ= -1.4697 YZZ= 0.0243 YYZ= 0.3405 XYZ= -3.6491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9455 YYYY= -123.2900 ZZZZ= -65.6475 XXXY= -19.2186 XXXZ= -1.0518 YYYX= 5.8492 YYYZ= -2.4707 ZZZX= 2.1382 ZZZY= -1.3161 XXYY= -86.7698 XXZZ= -79.0276 YYZZ= -33.9038 XXYZ= -0.7127 YYXZ= 1.9991 ZZXY= 0.3150 N-N= 1.670363552066D+02 E-N=-1.643947566078D+03 KE= 5.521044060412D+02 Exact polarizability: 58.124 -3.501 50.872 0.397 0.589 44.651 Approx polarizability: 76.414 -6.064 75.619 -1.764 -0.993 66.805 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 -0.000381753 0.000219586 0.000915835 2 6 -0.001203844 -0.002817359 0.006646795 3 16 0.000018548 -0.000070449 0.000033277 4 1 -0.000008768 0.000069770 -0.000066275 5 1 0.000993867 0.003245580 -0.001286980 6 1 0.000212713 -0.000378889 -0.005358282 7 8 0.000018180 0.000032076 -0.000044945 8 1 -0.000005662 -0.000001499 0.000008662 9 1 0.000016157 -0.000008087 -0.000709796 10 1 0.000340563 -0.000290727 -0.000138291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646795 RMS 0.001802038 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 167.0995009964 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= -0.000135 0.000153 0.000079 Rot= 1.000000 0.000033 -0.000015 0.000041 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) = -553.314679592 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.28535232D+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= 4.22D+01 1.80D+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= 6.16D+00 6.26D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.76D-04 2.99D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.35D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.13 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 -- -88.85481 -19.13077 -10.22925 -10.21283 -7.94118 Alpha occ. eigenvalues -- -5.90493 -5.90153 -5.89519 -1.03588 -0.80457 Alpha occ. eigenvalues -- -0.71247 -0.61872 -0.52635 -0.47304 -0.46479 Alpha occ. eigenvalues -- -0.42408 -0.39033 -0.36030 -0.33207 -0.29447 Alpha occ. eigenvalues -- -0.25479 Alpha virt. eigenvalues -- -0.01120 0.00060 0.01817 0.02848 0.03435 Alpha virt. eigenvalues -- 0.04050 0.06386 0.06832 0.07142 0.08741 Alpha virt. eigenvalues -- 0.10004 0.10393 0.12722 0.14010 0.15797 Alpha virt. eigenvalues -- 0.16472 0.16920 0.18943 0.20683 0.22170 Alpha virt. eigenvalues -- 0.24046 0.24804 0.25877 0.27498 0.29666 Alpha virt. eigenvalues -- 0.31023 0.31949 0.33480 0.35846 0.37022 Alpha virt. eigenvalues -- 0.40879 0.42198 0.43527 0.45171 0.49285 Alpha virt. eigenvalues -- 0.50547 0.53416 0.55502 0.58290 0.60582 Alpha virt. eigenvalues -- 0.63224 0.64258 0.66642 0.69528 0.70337 Alpha virt. eigenvalues -- 0.76206 0.78394 0.81884 0.85766 0.89499 Alpha virt. eigenvalues -- 0.94303 0.97395 1.01782 1.05424 1.06148 Alpha virt. eigenvalues -- 1.10677 1.15972 1.22393 1.24530 1.30294 Alpha virt. eigenvalues -- 1.31101 1.37431 1.43830 1.47484 1.51536 Alpha virt. eigenvalues -- 1.52203 1.60400 1.66700 1.69710 1.73576 Alpha virt. eigenvalues -- 1.74485 1.78180 1.81022 1.86494 1.92552 Alpha virt. eigenvalues -- 1.98783 2.02505 2.06340 2.11599 2.13431 Alpha virt. eigenvalues -- 2.17034 2.19973 2.22918 2.24807 2.26409 Alpha virt. eigenvalues -- 2.30572 2.31883 2.33584 2.39387 2.43016 Alpha virt. eigenvalues -- 2.46321 2.53242 2.61461 2.70566 2.72328 Alpha virt. eigenvalues -- 2.75101 2.77465 2.79694 2.97204 3.13601 Alpha virt. eigenvalues -- 3.21397 3.24946 3.29829 3.34507 3.39040 Alpha virt. eigenvalues -- 3.41911 3.46812 3.51034 3.53822 3.55070 Alpha virt. eigenvalues -- 3.74898 3.90258 4.18925 4.21308 4.39564 Alpha virt. eigenvalues -- 5.04240 5.39623 5.76988 6.87462 6.97120 Alpha virt. eigenvalues -- 7.02077 7.14972 7.30947 7.90548 17.32894 Alpha virt. eigenvalues -- 17.37599 17.55476 23.84427 23.93158 49.93974 Alpha virt. eigenvalues -- 189.06444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960308 0.209399 -0.003053 -0.024214 -0.058054 -0.022264 2 C 0.209399 5.163592 0.075638 0.012831 0.419584 0.396557 3 S -0.003053 0.075638 15.908488 0.283845 -0.034417 -0.040165 4 H -0.024214 0.012831 0.283845 0.634235 0.004495 -0.010785 5 H -0.058054 0.419584 -0.034417 0.004495 0.558149 -0.027744 6 H -0.022264 0.396557 -0.040165 -0.010785 -0.027744 0.564721 7 O 0.187994 0.006679 -0.029488 0.001075 0.007140 -0.005705 8 H -0.009862 -0.028594 0.030834 -0.000165 0.000386 0.000154 9 H 0.407328 -0.022485 -0.013842 0.000036 -0.004264 0.006777 10 H 0.413402 -0.046438 0.015259 -0.000214 -0.000008 -0.006883 7 8 9 10 1 C 0.187994 -0.009862 0.407328 0.413402 2 C 0.006679 -0.028594 -0.022485 -0.046438 3 S -0.029488 0.030834 -0.013842 0.015259 4 H 0.001075 -0.000165 0.000036 -0.000214 5 H 0.007140 0.000386 -0.004264 -0.000008 6 H -0.005705 0.000154 0.006777 -0.006883 7 O 8.072449 0.276497 -0.042049 -0.053913 8 H 0.276497 0.470274 -0.009919 0.010630 9 H -0.042049 -0.009919 0.610415 -0.042527 10 H -0.053913 0.010630 -0.042527 0.598390 Mulliken charges: 1 1 C -0.060986 2 C -0.186762 3 S -0.193099 4 H 0.098860 5 H 0.134734 6 H 0.145335 7 O -0.420679 8 H 0.259766 9 H 0.110530 10 H 0.112301 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161845 2 C 0.093307 3 S -0.094239 7 O -0.160913 APT charges: 1 1 C 0.439226 2 C 0.140918 3 S -0.146807 4 H 0.026471 5 H -0.013731 6 H -0.029500 7 O -0.600621 8 H 0.265682 9 H -0.049962 10 H -0.031675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357588 2 C 0.097687 3 S -0.120335 7 O -0.334940 Electronic spatial extent (au): = 444.4749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2508 Y= 0.8464 Z= 0.0188 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9712 YY= -29.6646 ZZ= -32.8700 XY= -3.2295 XZ= 1.9612 YZ= -0.4653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8026 YY= 4.5040 ZZ= 1.2986 XY= -3.2295 XZ= 1.9612 YZ= -0.4653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5530 YYY= -5.8133 ZZZ= 1.8927 XYY= -0.7268 XXY= 2.9277 XXZ= -1.6658 XZZ= -1.4825 YZZ= 0.0130 YYZ= 0.3710 XYZ= -3.6463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8882 YYYY= -123.3420 ZZZZ= -65.5079 XXXY= -19.1888 XXXZ= -1.0498 YYYX= 5.8453 YYYZ= -2.4271 ZZZX= 2.1265 ZZZY= -1.2545 XXYY= -86.7270 XXZZ= -78.9832 YYZZ= -33.8659 XXYZ= -0.6785 YYXZ= 1.9823 ZZXY= 0.3151 N-N= 1.670995009964D+02 E-N=-1.644081654000D+03 KE= 5.521253400687D+02 Exact polarizability: 58.034 -3.461 50.834 0.422 0.506 44.528 Approx polarizability: 76.230 -5.971 75.531 -1.719 -1.113 66.600 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 -0.000227234 0.000148117 0.000138760 2 6 0.000001149 -0.000042776 0.000012407 3 16 0.000038003 0.000018889 0.000005094 4 1 -0.000012868 -0.000004168 -0.000004193 5 1 -0.000018274 -0.000007741 0.000000528 6 1 -0.000003643 0.000009501 -0.000002998 7 8 -0.006302357 0.007228809 0.003630221 8 1 0.006444453 -0.007227231 -0.003728435 9 1 -0.000004383 -0.000040055 0.000010371 10 1 0.000085155 -0.000083346 -0.000061755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007228809 RMS 0.002664182 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 166.9969042108 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/17391/Gau-966643.chk" B after Tr= 0.000135 -0.000153 -0.000079 Rot= 1.000000 -0.000033 0.000015 -0.000041 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) = -553.314684272 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.28262277D+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= 4.25D+01 1.78D+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= 6.28D+00 6.40D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.86D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.26 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 -- -88.85492 -19.13215 -10.22895 -10.21272 -7.94129 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89530 -1.03199 -0.80418 Alpha occ. eigenvalues -- -0.71164 -0.61758 -0.52479 -0.47273 -0.46416 Alpha occ. eigenvalues -- -0.42384 -0.39016 -0.35963 -0.33190 -0.29374 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01144 0.00017 0.01819 0.02782 0.03412 Alpha virt. eigenvalues -- 0.04029 0.06382 0.06833 0.07138 0.08742 Alpha virt. eigenvalues -- 0.09980 0.10383 0.12720 0.13955 0.15792 Alpha virt. eigenvalues -- 0.16248 0.16844 0.18910 0.20703 0.22173 Alpha virt. eigenvalues -- 0.24057 0.24800 0.25879 0.27521 0.29662 Alpha virt. eigenvalues -- 0.31036 0.31941 0.33477 0.35840 0.37014 Alpha virt. eigenvalues -- 0.40749 0.42192 0.43516 0.45173 0.49238 Alpha virt. eigenvalues -- 0.50457 0.53371 0.55046 0.58107 0.60562 Alpha virt. eigenvalues -- 0.63126 0.64239 0.66648 0.69519 0.70318 Alpha virt. eigenvalues -- 0.76194 0.78383 0.81903 0.85695 0.89453 Alpha virt. eigenvalues -- 0.94331 0.97435 1.01866 1.05594 1.06137 Alpha virt. eigenvalues -- 1.10712 1.15990 1.22421 1.24537 1.30305 Alpha virt. eigenvalues -- 1.31044 1.37134 1.43784 1.47470 1.51688 Alpha virt. eigenvalues -- 1.52296 1.60403 1.66658 1.69721 1.73282 Alpha virt. eigenvalues -- 1.74365 1.78151 1.80897 1.86346 1.92268 Alpha virt. eigenvalues -- 1.98252 2.02423 2.05671 2.11271 2.13377 Alpha virt. eigenvalues -- 2.17092 2.19981 2.22758 2.24795 2.26327 Alpha virt. eigenvalues -- 2.30473 2.31802 2.33569 2.39372 2.42908 Alpha virt. eigenvalues -- 2.46372 2.53015 2.60962 2.70586 2.72334 Alpha virt. eigenvalues -- 2.74940 2.77425 2.79709 2.94281 3.13548 Alpha virt. eigenvalues -- 3.21331 3.24957 3.29754 3.34503 3.38927 Alpha virt. eigenvalues -- 3.41832 3.46764 3.50918 3.53804 3.54950 Alpha virt. eigenvalues -- 3.74894 3.90327 4.18933 4.21335 4.39569 Alpha virt. eigenvalues -- 5.04213 5.38587 5.72967 6.87518 6.97348 Alpha virt. eigenvalues -- 7.02126 7.14900 7.31598 7.90541 17.32889 Alpha virt. eigenvalues -- 17.37588 17.55464 23.84432 23.93220 49.92909 Alpha virt. eigenvalues -- 189.06435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959807 0.210154 -0.003711 -0.024287 -0.058224 -0.022381 2 C 0.210154 5.162448 0.076218 0.012859 0.419684 0.396888 3 S -0.003711 0.076218 15.908619 0.283811 -0.034322 -0.040233 4 H -0.024287 0.012859 0.283811 0.634243 0.004488 -0.010783 5 H -0.058224 0.419684 -0.034322 0.004488 0.558226 -0.027781 6 H -0.022381 0.396888 -0.040233 -0.010783 -0.027781 0.564690 7 O 0.188547 0.006156 -0.030482 0.001130 0.007113 -0.005707 8 H -0.010597 -0.028862 0.031996 -0.000229 0.000410 0.000134 9 H 0.407428 -0.022597 -0.013833 0.000041 -0.004244 0.006788 10 H 0.413367 -0.046391 0.015269 -0.000216 -0.000020 -0.006925 7 8 9 10 1 C 0.188547 -0.010597 0.407428 0.413367 2 C 0.006156 -0.028862 -0.022597 -0.046391 3 S -0.030482 0.031996 -0.013833 0.015269 4 H 0.001130 -0.000229 0.000041 -0.000216 5 H 0.007113 0.000410 -0.004244 -0.000020 6 H -0.005707 0.000134 0.006788 -0.006925 7 O 8.081093 0.271465 -0.042088 -0.053954 8 H 0.271465 0.473640 -0.010193 0.010710 9 H -0.042088 -0.010193 0.610934 -0.042617 10 H -0.053954 0.010710 -0.042617 0.598346 Mulliken charges: 1 1 C -0.060103 2 C -0.186557 3 S -0.193333 4 H 0.098943 5 H 0.134672 6 H 0.145311 7 O -0.423272 8 H 0.261527 9 H 0.110381 10 H 0.112431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162709 2 C 0.093426 3 S -0.094390 7 O -0.161745 APT charges: 1 1 C 0.436972 2 C 0.140972 3 S -0.147200 4 H 0.026471 5 H -0.013824 6 H -0.029529 7 O -0.595820 8 H 0.263941 9 H -0.050152 10 H -0.031833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354987 2 C 0.097620 3 S -0.120729 7 O -0.331878 Electronic spatial extent (au): = 444.5834 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2613 Y= 0.8344 Z= 0.0157 Tot= 0.8745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9980 YY= -29.6425 ZZ= -32.8881 XY= -3.2369 XZ= 1.9591 YZ= -0.4491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8218 YY= 4.5337 ZZ= 1.2881 XY= -3.2369 XZ= 1.9591 YZ= -0.4491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4875 YYY= -5.8519 ZZZ= 1.9102 XYY= -0.7196 XXY= 2.9886 XXZ= -1.6394 XZZ= -1.4630 YZZ= 0.0306 YYZ= 0.3458 XYZ= -3.6537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9858 YYYY= -123.4070 ZZZZ= -65.5686 XXXY= -19.2796 XXXZ= -1.0858 YYYX= 5.8390 YYYZ= -2.3915 ZZZX= 2.1217 ZZZY= -1.2761 XXYY= -86.8427 XXZZ= -79.0153 YYZZ= -33.9183 XXYZ= -0.6992 YYXZ= 2.0003 ZZXY= 0.3041 N-N= 1.669969042108D+02 E-N=-1.643865599577D+03 KE= 5.520909711629D+02 Exact polarizability: 58.182 -3.479 51.035 0.401 0.548 44.569 Approx polarizability: 76.563 -6.055 75.875 -1.802 -1.027 66.686 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 0.000227227 -0.000154261 -0.000138827 2 6 -0.000001241 0.000042963 -0.000012211 3 16 -0.000038602 -0.000019429 -0.000002709 4 1 0.000012050 0.000005469 0.000007589 5 1 0.000018249 0.000007327 -0.000001857 6 1 0.000002224 -0.000007867 0.000002484 7 8 0.005842855 -0.006730676 -0.003368658 8 1 -0.005982254 0.006736203 0.003466302 9 1 0.000005461 0.000037498 -0.000011435 10 1 -0.000085970 0.000082771 0.000059321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736203 RMS 0.002477139 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= 2 ID= 20 Difference= 5.4405469948D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 2 Difference= 5.0060894562D-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 -- 128.4138 165.1200 271.0563 Red. masses -- 2.6401 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1744 46.2801 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.07 0.02 -0.01 -0.03 -0.12 0.03 0.12 2 6 0.01 0.11 -0.03 -0.02 -0.04 0.06 0.03 -0.01 -0.12 3 16 -0.12 -0.07 0.01 0.01 -0.00 -0.03 0.11 -0.00 0.03 4 1 0.24 0.39 0.47 0.64 0.42 0.44 0.22 0.20 0.23 5 1 0.04 0.06 -0.13 -0.04 0.01 0.19 -0.03 -0.08 -0.34 6 1 0.08 0.20 -0.04 -0.05 -0.18 0.06 0.17 0.22 -0.13 7 8 0.20 -0.05 -0.08 -0.08 0.03 -0.01 -0.12 -0.04 -0.07 8 1 0.48 0.14 0.01 0.10 0.02 0.30 -0.21 -0.01 -0.27 9 1 -0.15 0.24 0.06 0.11 -0.06 -0.03 -0.40 0.25 0.11 10 1 -0.07 -0.07 0.26 0.02 0.03 -0.13 -0.00 0.01 0.45 4 5 6 A A A Frequencies -- 390.3807 468.2908 648.4629 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.7028 10.6655 7.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.17 -0.10 0.10 -0.11 0.01 0.01 2 6 -0.01 -0.01 -0.01 0.14 0.11 0.06 -0.19 0.36 0.17 3 16 0.03 -0.00 0.00 -0.07 0.03 -0.02 0.14 -0.13 -0.05 4 1 -0.17 -0.20 -0.20 -0.07 0.04 -0.01 -0.11 -0.02 -0.01 5 1 0.01 -0.04 -0.05 0.01 -0.04 -0.39 -0.18 0.30 0.04 6 1 0.02 0.03 -0.01 0.35 0.54 0.04 -0.06 0.33 0.17 7 8 -0.04 -0.00 -0.04 -0.14 -0.08 -0.08 -0.03 -0.05 -0.00 8 1 0.56 0.14 0.73 -0.08 -0.16 0.17 -0.03 0.02 -0.13 9 1 -0.07 0.07 0.01 0.42 -0.14 0.11 0.29 -0.18 0.03 10 1 -0.03 -0.00 0.09 0.12 -0.06 -0.11 -0.40 -0.11 -0.42 7 8 9 A A A Frequencies -- 758.5357 902.3547 945.7970 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8848 4.3930 20.0701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.10 0.07 -0.11 0.13 -0.06 -0.04 2 6 -0.07 -0.08 0.06 0.17 0.10 0.01 -0.08 0.09 -0.00 3 16 -0.00 0.01 0.00 -0.03 0.01 0.02 -0.00 -0.02 0.00 4 1 0.53 -0.34 -0.19 0.49 -0.35 -0.20 0.32 -0.26 -0.14 5 1 0.08 -0.31 -0.42 0.59 0.08 0.25 -0.08 0.10 0.02 6 1 0.00 0.44 0.02 -0.02 -0.06 0.01 -0.39 0.07 -0.02 7 8 0.04 0.05 -0.00 -0.05 -0.11 0.04 -0.00 0.03 -0.00 8 1 0.03 0.10 -0.11 0.02 -0.04 -0.01 -0.19 -0.24 0.18 9 1 0.14 -0.02 0.01 -0.22 -0.05 -0.10 -0.32 0.25 -0.05 10 1 -0.07 0.05 -0.15 -0.16 -0.04 -0.05 0.26 -0.13 0.47 10 11 12 A A A Frequencies -- 1065.3587 1074.9633 1183.5181 Red. masses -- 1.9227 3.0751 1.1366 Frc consts -- 1.2858 2.0936 0.9380 IR Inten -- 21.5993 85.3832 12.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.14 0.13 0.26 -0.11 0.02 0.07 -0.02 2 6 0.09 -0.04 0.17 -0.08 -0.08 0.06 -0.06 -0.01 -0.04 3 16 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.01 4 1 -0.38 0.32 0.17 -0.29 0.27 0.15 0.07 -0.04 -0.02 5 1 0.18 -0.19 -0.15 0.09 -0.23 -0.21 0.03 -0.03 -0.02 6 1 0.04 0.36 0.14 -0.39 0.35 0.01 0.47 -0.17 -0.01 7 8 0.03 0.06 0.00 -0.06 -0.20 0.09 0.02 -0.01 0.01 8 1 -0.17 -0.20 0.16 0.11 0.01 -0.05 -0.26 -0.39 0.25 9 1 -0.31 0.23 -0.15 0.04 0.29 -0.09 0.28 0.41 -0.00 10 1 -0.12 -0.27 0.22 0.26 0.31 0.07 -0.32 -0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6431 1310.8284 1386.3122 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4268 7.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.10 0.03 -0.06 -0.04 -0.01 -0.09 -0.03 2 6 -0.05 -0.00 -0.04 -0.13 0.05 0.02 0.02 0.02 -0.02 3 16 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 4 1 -0.13 0.13 0.07 -0.04 0.04 0.02 -0.01 0.00 0.00 5 1 0.74 -0.21 0.06 0.51 -0.17 -0.03 0.09 -0.02 -0.05 6 1 -0.45 0.01 -0.06 0.62 -0.19 0.07 -0.20 -0.10 -0.03 7 8 0.01 0.02 -0.03 -0.02 -0.00 0.01 -0.04 0.01 0.05 8 1 -0.10 -0.13 0.08 0.13 0.20 -0.13 0.25 0.42 -0.26 9 1 0.08 -0.15 0.10 -0.18 -0.05 -0.04 0.48 0.55 -0.01 10 1 -0.20 -0.18 -0.06 0.32 0.18 0.12 -0.06 -0.24 0.15 16 17 18 A A A Frequencies -- 1412.0819 1455.1346 1496.6033 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8849 9.4525 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.01 0.01 -0.01 -0.01 -0.04 0.06 -0.05 2 6 0.01 0.02 -0.01 -0.04 -0.06 -0.05 -0.01 0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 5 1 0.12 0.03 0.08 0.06 0.22 0.67 -0.03 -0.00 -0.04 6 1 -0.10 0.04 -0.02 0.19 0.66 -0.07 0.03 -0.03 0.01 7 8 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 8 1 -0.18 -0.31 0.19 0.04 0.07 -0.04 -0.01 -0.00 -0.00 9 1 0.43 0.25 0.04 0.05 0.03 -0.00 0.45 -0.54 -0.02 10 1 0.45 0.58 0.02 -0.00 -0.07 0.05 0.06 -0.18 0.68 19 20 21 A A A Frequencies -- 2672.8883 3001.8459 3055.9728 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8852 IR Inten -- 0.7861 44.9381 4.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.07 -0.03 0.03 0.03 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.02 3 16 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.14 -0.64 0.76 0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.01 -0.00 0.01 0.06 -0.03 0.18 0.59 -0.26 6 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.02 0.51 7 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 -0.05 0.00 0.94 0.00 0.00 -0.18 10 1 -0.00 0.00 0.00 0.23 -0.21 -0.11 0.35 -0.32 -0.15 22 23 24 A A A Frequencies -- 3067.8431 3115.4329 3789.7433 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0312 6.3222 9.0180 IR Inten -- 33.5633 9.4945 27.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.04 0.00 0.02 0.03 -0.09 -0.00 0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.14 -0.44 0.19 -0.15 -0.48 0.19 0.00 0.00 -0.00 6 1 0.01 -0.01 -0.23 -0.03 0.06 0.83 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 8 1 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.62 0.70 0.36 9 1 0.00 0.00 -0.24 -0.00 0.00 0.11 0.00 0.00 -0.00 10 1 0.57 -0.51 -0.23 -0.05 0.04 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 -- 148.652036 534.215057 628.065812 X 0.999563 -0.020082 0.021706 Y 0.020267 0.999760 -0.008350 Z -0.021533 0.008786 0.999730 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14071 3.37830 2.87349 Zero-point vibrational energy 209361.9 (Joules/Mol) 50.03870 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.67 673.77 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.81 1885.99 1994.59 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.41 5452.60 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.362992D-23 -23.440102 -53.972830 Total V=0 0.173190D+14 13.238524 30.482827 Vib (Bot) 0.167646D-35 -35.775606 -82.376378 Vib (Bot) 1 0.158819D+01 0.200903 0.462596 Vib (Bot) 2 0.122240D+01 0.087213 0.200815 Vib (Bot) 3 0.712609D+00 -0.147149 -0.338823 Vib (Bot) 4 0.459761D+00 -0.337468 -0.777048 Vib (Bot) 5 0.360709D+00 -0.442843 -1.019684 Vib (V=0) 0.799870D+01 0.903020 2.079280 Vib (V=0) 1 0.216504D+01 0.335466 0.772438 Vib (V=0) 2 0.182070D+01 0.260239 0.599223 Vib (V=0) 3 0.137052D+01 0.136886 0.315193 Vib (V=0) 4 0.117925D+01 0.071606 0.164879 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000069 -0.000000363 0.000000497 2 6 0.000000338 0.000000257 0.000000127 3 16 -0.000000250 -0.000000024 -0.000001230 4 1 0.000000386 0.000000631 -0.000001736 5 1 -0.000000014 -0.000000172 0.000000624 6 1 0.000000722 0.000000828 0.000000252 7 8 -0.000000173 0.000000183 0.000000055 8 1 -0.000000214 -0.000000222 -0.000000685 9 1 -0.000000790 -0.000000982 0.000000595 10 1 0.000000065 -0.000000135 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000639 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -1.2824049025953 0.5193858036196 -0.3136209313248 C 0.0507305902513 0.9284635950945 0.2991918359456 S 1.4246066660611 -0.2415190609555 -0.0865689428010 H 1.2057068226042 -1.0937027182450 0.9281813956557 H 0.3675733876095 1.8921940478617 -0.1040181314475 H -0.0248725114451 1.0228082947981 1.3816929522544 O -1.7443679499176 -0.7409870505901 0.1465715063564 H -1.1370686800749 -1.4136094413215 -0.1866758812798 H -1.2087861783594 0.5315874256959 -1.4074981483859 H -2.0468147915801 1.2433399251526 -0.0197750157037 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.891054 Inertia moments : X= 148.65204 , Y= 534.21506 , Z= 628.06581 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= 13,j= 23,k= 23 - Fjik is NULL while Fijk = 1.90276783 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 10,l= 10 - Fjjii is NULL while Fiijj = 0.12384386 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 9,l= 9 - Fjjii = -0.08195354 while Fiijj is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 8,j= 12 - Pji(X) is NULL while Pij(X) = 0.00373811 ================================================== 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 0.165858D-02 0.000000D+00 3 -0.399388D-02 0.293677D-01 0.000000D+00 4 0.132600D-02 0.324858D-01 0.119634D-02 0.000000D+00 5 -0.614527D-02 0.509139D-02 -0.263441D-01 0.213777D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.266319D-02 -0.389814D-02 0.000000D+00 7 -0.136788D-01 0.137358D+00 -0.522683D+00 0.363937D+00 0.360024D+00 8 0.521836D-01 -0.902363D+00 -0.216811D+00 -0.104447D+00 0.229067D-01 9 0.207304D+00 0.906289D-01 -0.137604D+00 0.155542D+00 0.170940D+00 10 -0.317451D+00 -0.474383D-01 -0.167279D-01 0.566997D-01 0.583091D+00 11 0.143095D+00 0.229370D+00 -0.263332D-01 -0.311034D-01 -0.401977D-01 12 -0.114183D+00 -0.217914D-01 -0.115106D-02 -0.656272D-02 0.141905D+00 13 -0.269304D+00 0.101540D+00 -0.356425D-01 -0.955049D-01 -0.325865D+00 14 -0.912841D-01 0.108603D+00 -0.922476D-01 -0.260634D+00 0.311662D-01 15 0.140369D+00 0.120897D+00 -0.776441D-01 -0.362043D+00 0.274417D+00 16 -0.183185D+00 -0.131010D-01 -0.172077D+00 0.783716D-01 -0.340377D+00 17 0.364282D-01 0.233607D-01 -0.151769D+00 -0.114767D+00 0.641543D-01 18 0.838772D-01 -0.136682D+00 0.390727D+00 0.489314D+00 0.588784D-01 19 -0.516550D-01 -0.456767D-01 -0.947687D-01 0.728559D-02 -0.116910D+00 20 0.124662D+00 0.714976D-01 -0.258137D+00 -0.273564D+00 -0.460998D-01 21 -0.473780D+00 -0.626000D-02 0.797833D-02 0.617058D-01 -0.627174D-01 22 0.102781D+00 -0.534655D-01 0.246552D-01 0.216178D+00 -0.196492D+00 23 -0.197060D+00 0.273147D-01 -0.435580D-01 -0.171574D+00 0.634849D-01 24 -0.675391D-02 -0.156147D-01 -0.106646D-01 0.983442D-01 -0.135041D+00 6 7 8 9 10 6 0.000000D+00 7 -0.338289D-02 0.000000D+00 8 0.160069D-01 0.267805D-01 0.000000D+00 9 0.481562D-02 0.384577D+00 0.170472D-01 0.000000D+00 10 0.221094D-02 -0.639589D-01 -0.567693D-02 0.609000D-01 0.000000D+00 11 -0.325387D-01 -0.158755D+00 0.131094D+00 -0.892166D-01 0.585033D-01 12 -0.130184D+00 0.110591D+00 0.129358D+00 0.250962D-01 0.349062D-01 13 0.460421D-01 0.215293D+00 0.513300D-01 0.375951D-01 -0.783748D-01 14 0.177116D+00 0.545103D-01 -0.495544D-01 0.000000D+00 0.120959D+00 15 0.262118D+00 -0.533603D-01 -0.588332D-01 0.145970D+00 0.291061D-02 16 0.229374D+00 -0.189983D-01 -0.332642D-01 -0.207314D+00 0.647647D-01 17 0.288579D+00 0.385284D-01 0.684920D-01 0.316035D-02 -0.127713D+00 18 0.341303D+00 -0.442339D-02 0.653081D-01 0.298096D-01 0.216169D-01 19 0.529945D-01 -0.621921D-01 -0.297665D-01 -0.505277D-01 0.109763D+00 20 0.996588D-02 0.116756D-01 -0.107219D-01 -0.266087D-01 0.538820D-01 21 0.260456D+00 -0.830657D-02 0.519082D-01 0.177870D+00 -0.267952D+00 22 -0.187502D+00 -0.395443D-01 -0.530165D-01 -0.162410D+00 0.168429D+00 23 -0.549775D+00 -0.113544D-01 0.190567D-01 0.111013D+00 -0.106717D+00 24 -0.388394D+00 0.226248D-01 -0.373518D-02 -0.500670D-01 -0.280433D-01 11 12 13 14 15 11 0.000000D+00 12 -0.912284D-01 0.000000D+00 13 0.786542D-01 -0.126834D+00 0.000000D+00 14 -0.132024D+00 0.168436D+00 0.560483D-01 0.000000D+00 15 -0.142675D+00 -0.851279D-01 0.249479D+00 -0.276238D+00 0.000000D+00 16 0.644376D-01 0.809755D-02 -0.135173D+00 0.615872D-01 0.214185D+00 17 0.402665D-01 -0.608239D-01 -0.337965D-01 0.150290D+00 -0.174226D-01 18 0.293402D-01 0.123140D+00 0.252745D-01 0.122350D-01 -0.110559D+00 19 0.555418D-01 -0.756091D-01 -0.158126D+00 -0.107775D+00 -0.246596D+00 20 0.527976D-01 -0.132165D+00 -0.108295D+00 0.198039D+00 -0.243784D+00 21 0.147586D+00 -0.144282D+00 -0.271948D+00 -0.133583D+00 0.143347D+00 22 -0.161313D-01 -0.345001D-01 0.116504D+00 -0.398462D+00 0.168303D-01 23 0.446881D-01 -0.215759D-01 -0.152873D+00 0.659176D-01 -0.589663D-01 24 0.348372D-01 -0.727205D-01 0.437181D-01 -0.267246D+00 0.105631D+00 16 17 18 19 20 16 0.000000D+00 17 0.925799D-01 0.000000D+00 18 0.338152D-01 0.848227D-01 0.000000D+00 19 -0.152129D+00 -0.546902D-01 0.111138D+00 0.000000D+00 20 0.233735D-01 -0.598859D-01 0.397393D-01 0.144041D-01 0.000000D+00 21 -0.175769D+00 0.819326D-01 0.948015D-01 0.507595D-02 0.101795D+00 22 -0.165888D+00 0.588709D-01 0.312961D-01 0.269238D+00 0.156727D+00 23 -0.319639D-01 -0.406098D-01 -0.940126D-01 -0.260115D+00 -0.121851D+00 24 -0.885805D-01 0.865022D-01 -0.701053D-01 0.167054D+00 0.141777D+00 21 22 23 24 21 0.000000D+00 22 -0.109878D-01 0.000000D+00 23 0.870194D-02 -0.305885D-01 0.000000D+00 24 -0.622454D-01 0.111024D+00 -0.115247D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.112373D-02 0.000000D+00 3 0.000000D+00 -0.538487D-02 0.000000D+00 4 0.100748D-02 -0.129456D-01 -0.460015D-02 0.000000D+00 5 -0.335759D-02 0.191539D-02 -0.280228D-01 0.106861D-01 0.000000D+00 6 0.223661D-02 -0.330420D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 -0.574002D-02 0.992275D-01 -0.517474D+00 0.296745D+00 0.252732D+00 8 0.119589D-01 0.311024D+00 0.258676D-01 0.642131D-01 0.487336D-02 9 0.407680D-01 -0.146139D-01 0.178307D+00 -0.252576D+00 -0.400506D+00 10 -0.720995D-01 0.104831D+00 0.129240D+00 -0.243139D+00 -0.398741D+00 11 0.277862D-01 0.606674D+00 -0.136038D+00 -0.140459D+00 -0.270900D+00 12 -0.233774D-01 -0.151462D+00 0.338383D+00 0.320195D+00 0.933779D-01 13 -0.391040D-01 0.426804D+00 -0.788017D-01 -0.218708D+00 0.240595D+00 14 -0.124760D-01 0.140572D+00 0.261716D-01 -0.113854D+00 0.698805D-01 15 0.192094D-01 0.524045D-01 0.114340D+00 -0.442411D-01 0.193480D+00 16 -0.416775D-01 -0.220454D+00 -0.105491D+00 0.225971D+00 -0.429842D+00 17 0.105738D-02 -0.317281D-01 0.118951D+00 0.168044D+00 -0.887333D-01 18 0.594877D-01 0.288270D-01 -0.911032D-02 -0.104965D+00 0.174018D+00 19 -0.375490D-01 -0.455267D-01 -0.733004D-01 0.968063D-01 -0.224494D+00 20 0.101828D+00 -0.514924D-01 0.377437D-01 0.161582D+00 -0.170551D+00 21 -0.626194D+00 0.181464D-01 -0.279290D-01 -0.498763D-02 -0.428999D-01 22 0.100655D+00 0.432550D-01 -0.144260D+00 -0.309317D-01 -0.225094D+00 23 -0.216521D+00 -0.319447D-02 0.540163D-01 0.154648D-01 0.947736D-01 24 -0.949016D-01 0.289255D-01 -0.522062D-01 -0.828764D-02 -0.920066D-01 6 7 8 9 10 6 0.000000D+00 7 0.671194D-02 0.000000D+00 8 -0.430913D-02 0.107712D-02 0.000000D+00 9 0.494354D-02 -0.315129D+00 -0.913727D-01 0.000000D+00 10 0.443303D-02 0.574596D-01 -0.568398D-01 -0.807607D-01 0.000000D+00 11 -0.311834D-01 0.149177D+00 0.321222D+00 0.266391D-01 -0.495926D-01 12 -0.831097D-01 -0.159061D+00 0.449228D+00 -0.169863D+00 0.954142D-01 13 0.396295D-01 -0.222215D+00 -0.823720D-02 0.106281D-01 0.192650D-01 14 0.114327D+00 -0.426902D-01 -0.110158D+00 -0.615578D-01 0.333338D-01 15 0.186591D+00 0.265894D-01 -0.105530D+00 -0.174616D+00 0.560598D-01 16 0.188341D+00 0.688202D-01 0.287914D-01 0.176081D+00 -0.618906D-01 17 0.246758D+00 -0.351963D-01 0.197041D+00 0.912993D-01 0.465498D-01 18 0.330493D+00 -0.300962D-01 0.120285D+00 -0.912914D-01 -0.638966D-01 19 0.868792D-01 0.837032D-01 -0.272352D-02 0.742617D-01 -0.277829D-02 20 -0.192184D-02 0.377073D-02 0.632870D-01 0.173136D+00 -0.172990D+00 21 -0.172934D+00 0.138372D-01 -0.490217D-01 -0.217195D+00 0.333653D+00 22 0.770696D-01 0.332536D-01 -0.450802D-01 0.616517D-01 -0.238652D-01 23 0.495078D+00 0.234746D-01 -0.292829D-01 -0.941885D-01 0.151457D+00 24 0.211145D+00 -0.446237D-01 -0.231360D-02 -0.423135D-01 0.124944D-01 11 12 13 14 15 11 0.000000D+00 12 -0.132637D+00 0.000000D+00 13 -0.537516D-01 0.552207D-01 0.000000D+00 14 -0.616846D-01 -0.255908D+00 -0.569952D-01 0.000000D+00 15 -0.174181D+00 -0.121382D+00 -0.133478D+00 0.256688D+00 0.000000D+00 16 -0.153303D+00 0.191439D+00 0.155266D+00 0.116404D+00 0.178309D+00 17 -0.156807D-01 -0.185692D+00 -0.354658D-01 -0.123806D+00 -0.112556D+00 18 0.271027D+00 0.258104D+00 0.182900D-01 -0.101405D+00 0.739963D-01 19 -0.952865D-01 -0.877485D-02 0.363069D-02 0.498687D-01 -0.225142D+00 20 -0.110086D+00 -0.298084D+00 0.931242D-01 -0.153798D+00 0.126288D+00 21 -0.164421D+00 0.744069D-01 0.361310D+00 0.176137D+00 -0.146605D+00 22 0.202166D-01 -0.165490D-01 -0.162062D-01 0.175511D+00 -0.365561D+00 23 -0.417985D-01 0.106153D+00 0.328006D-01 -0.908693D-01 -0.821933D-01 24 -0.428756D-01 0.640581D-01 0.931839D-01 -0.987297D-01 -0.306948D+00 16 17 18 19 20 16 0.000000D+00 17 0.927772D-01 0.000000D+00 18 0.832511D-02 0.103995D+00 0.000000D+00 19 -0.673785D-01 0.997496D-01 -0.617631D-01 0.000000D+00 20 0.437347D-01 0.912074D-01 -0.153463D+00 0.182880D+00 0.000000D+00 21 0.226658D+00 0.154150D+00 0.671579D-01 0.673798D-01 0.000000D+00 22 -0.322206D+00 0.333582D+00 -0.198031D-01 0.873643D-01 0.103662D+00 23 0.398399D-02 -0.477145D+00 -0.280203D+00 -0.784401D-01 -0.266369D-01 24 -0.174716D+00 0.207933D-01 -0.159074D+00 -0.740868D-01 0.155666D+00 21 22 23 24 21 0.000000D+00 22 0.336091D-01 0.000000D+00 23 -0.659898D-01 0.167469D+00 0.000000D+00 24 0.113028D+00 -0.291641D+00 -0.417147D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.171449D-02 0.000000D+00 3 -0.676898D-02 0.374495D-02 0.000000D+00 4 0.457944D-02 0.131171D-02 0.397995D-02 0.000000D+00 5 0.112740D-02 -0.193699D-02 -0.730851D-02 -0.211414D-02 0.000000D+00 6 -0.109973D-02 -0.237230D-02 -0.109397D-02 -0.183872D-02 0.000000D+00 7 -0.136516D-01 0.000000D+00 -0.947993D-01 0.428003D-01 0.000000D+00 8 0.709547D-01 -0.488258D-01 -0.260689D-01 0.452983D-01 -0.134741D-01 9 0.289495D+00 0.133295D-02 -0.608262D+00 0.302503D+00 -0.201549D+00 10 -0.424916D+00 -0.575745D-01 0.747187D-01 -0.988494D-01 0.893565D-01 11 0.196367D+00 0.231441D+00 0.509373D+00 0.217055D+00 0.709862D-01 12 -0.151154D+00 0.393601D+00 0.140828D+00 0.556482D+00 -0.111449D+00 13 -0.402309D+00 0.482896D-01 -0.304973D+00 0.279455D+00 -0.172293D+00 14 -0.137060D+00 -0.531352D-01 -0.105156D+00 -0.468326D-01 -0.125211D-01 15 0.217295D+00 -0.422912D-01 0.278562D-01 -0.118799D+00 0.505717D-01 16 -0.246001D+00 0.112466D-01 0.222119D-01 -0.280953D-01 0.000000D+00 17 0.625942D-01 0.158060D+00 0.560434D-01 0.203560D+00 -0.385779D-01 18 0.248413D-01 0.714577D-01 0.100232D+00 0.136508D+00 -0.856129D-02 19 -0.163311D-01 -0.103148D-01 0.947911D-01 -0.741997D-01 0.381965D-01 20 0.452627D-02 0.435033D-01 0.169539D-01 0.111928D-01 -0.114617D-01 21 0.458218D+00 0.694611D-02 0.755745D-02 0.187574D-01 -0.832388D-02 22 -0.255000D-01 -0.248474D-01 0.273434D-01 -0.257216D-01 0.816422D-02 23 0.101306D+00 -0.682395D-02 0.108505D-01 -0.421097D-01 0.161937D-01 24 0.185973D+00 0.164066D-01 -0.489202D-01 0.616220D-01 -0.389098D-01 6 7 8 9 10 6 0.000000D+00 7 0.567982D-02 0.000000D+00 8 0.000000D+00 0.574774D-01 0.000000D+00 9 0.729193D-02 -0.473859D+00 -0.390055D-01 0.000000D+00 10 0.614010D-02 -0.461008D+00 -0.905146D-01 0.150000D+00 0.000000D+00 11 -0.317709D-01 -0.217214D-01 -0.558222D+00 -0.213199D-01 -0.251357D+00 12 -0.106642D+00 -0.765809D-01 0.588167D-01 0.357910D-01 0.147294D+00 13 0.481220D-01 0.211288D+00 -0.341097D+00 -0.409836D-01 -0.902859D-01 14 0.136910D+00 -0.158660D-01 -0.199571D+00 -0.189613D+00 0.128992D+00 15 0.213877D+00 -0.127859D-01 -0.392181D-01 0.948722D-01 0.254656D-01 16 0.202516D+00 -0.771390D-01 0.208662D+00 -0.147263D+00 -0.389057D+00 17 0.264247D+00 -0.101588D+00 -0.291487D-01 0.938679D-01 -0.290692D-01 18 0.346859D+00 0.796418D-01 0.117907D-01 0.547864D-01 0.246565D+00 19 0.818332D-01 -0.222215D-01 0.779742D-01 -0.662907D-02 -0.133995D+00 20 0.000000D+00 -0.910696D-01 0.281788D-01 -0.111851D+00 -0.495517D-01 21 -0.872578D-01 0.118953D-01 -0.397799D-01 -0.128310D+00 0.149529D+00 22 0.230718D-01 -0.571570D-02 0.172239D-02 0.316459D-01 -0.177180D+00 23 0.291648D+00 0.363675D-01 0.101063D-01 -0.179544D-01 0.730738D-01 24 0.916475D-01 -0.169209D-01 -0.552844D-01 -0.867578D-01 0.165259D-02 11 12 13 14 15 11 0.000000D+00 12 -0.572634D-02 0.000000D+00 13 -0.199956D-01 0.132378D+00 0.000000D+00 14 -0.219515D+00 0.876511D-01 -0.541518D-01 0.000000D+00 15 0.382659D-01 0.183540D+00 -0.354037D+00 0.965569D-01 0.000000D+00 16 -0.119126D+00 -0.665377D-02 0.693965D-01 0.314169D+00 -0.298910D+00 17 -0.970652D-01 0.736437D-01 0.386660D-01 -0.264634D+00 -0.767449D-01 18 0.230052D+00 -0.337893D+00 0.160178D+00 -0.155641D-01 0.196885D+00 19 0.510443D-01 0.104193D+00 0.143484D+00 -0.957745D-01 0.219623D-01 20 -0.139494D+00 0.108162D+00 0.542554D-01 -0.541029D+00 0.209837D+00 21 -0.707105D-01 0.614851D-01 0.218833D+00 -0.900895D-01 -0.994436D-01 22 -0.378611D-02 -0.163483D+00 0.243306D+00 0.117210D-01 0.160549D+00 23 -0.673087D-01 0.115280D-01 -0.652998D-01 0.296121D+00 0.182670D+00 24 -0.574929D-01 -0.113517D+00 0.249941D+00 -0.198415D+00 0.196736D+00 16 17 18 19 20 16 0.000000D+00 17 -0.125670D+00 0.000000D+00 18 -0.381082D-01 -0.127538D+00 0.000000D+00 19 0.141590D+00 -0.428160D+00 0.223662D+00 0.000000D+00 20 0.281998D+00 0.506794D-01 0.222594D-01 -0.305783D+00 0.000000D+00 21 0.207624D-01 -0.170305D+00 -0.163305D+00 -0.743495D-01 -0.780788D-02 22 0.244095D-01 -0.796488D-01 0.136905D+00 -0.451621D-01 0.144083D+00 23 0.368891D+00 0.151547D+00 0.437096D+00 -0.694115D-01 0.179933D+00 24 -0.215578D-01 0.410971D+00 0.270430D-02 0.312107D+00 -0.408691D+00 21 22 23 24 21 0.000000D+00 22 0.484663D-01 0.000000D+00 23 0.347530D-01 -0.109684D+00 0.000000D+00 24 -0.543601D-01 -0.438276D-01 0.571636D-01 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 271 Coriolis couplings larger than .100D-02 along the Y axis 270 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553315D+03 : : (cm-1): -0.252109D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00166 x 3 1 -0.00399 x 3 2 0.02937 x 4 1 0.00133 x 4 2 0.03249 x 4 3 0.00120 x 5 1 -0.00615 x 5 2 0.00509 x 5 3 -0.02634 x 5 4 0.02138 x 6 3 -0.00266 x 6 4 -0.00390 x 7 1 -0.01368 x 7 2 0.13736 x 7 3 -0.52268 x 7 4 0.36394 x 7 5 0.36002 x 7 6 -0.00338 x 8 1 0.05218 x 8 2 -0.90236 x 8 3 -0.21681 x 8 4 -0.10445 x 8 5 0.02291 x 8 6 0.01601 x 8 7 0.02678 x 9 1 0.20730 x 9 2 0.09063 x 9 3 -0.13760 x 9 4 0.15554 x 9 5 0.17094 x 9 6 0.00482 x 9 7 0.38458 x 9 8 0.01705 x 10 1 -0.31745 x 10 2 -0.04744 x 10 3 -0.01673 x 10 4 0.05670 x 10 5 0.58309 x 10 6 0.00221 x 10 7 -0.06396 x 10 8 -0.00568 x 10 9 0.06090 x 11 1 0.14310 x 11 2 0.22937 x 11 3 -0.02633 x 11 4 -0.03110 x 11 5 -0.04020 x 11 6 -0.03254 x 11 7 -0.15876 x 11 8 0.13109 x 11 9 -0.08922 x 11 10 0.05850 x 12 1 -0.11418 x 12 2 -0.02179 x 12 3 -0.00115 x 12 4 -0.00656 x 12 5 0.14190 x 12 6 -0.13018 x 12 7 0.11059 x 12 8 0.12936 x 12 9 0.02510 x 12 10 0.03491 x 12 11 -0.09123 x 13 1 -0.26930 x 13 2 0.10154 x 13 3 -0.03564 x 13 4 -0.09550 x 13 5 -0.32586 x 13 6 0.04604 x 13 7 0.21529 x 13 8 0.05133 x 13 9 0.03760 x 13 10 -0.07837 x 13 11 0.07865 x 13 12 -0.12683 x 14 1 -0.09128 x 14 2 0.10860 x 14 3 -0.09225 x 14 4 -0.26063 x 14 5 0.03117 x 14 6 0.17712 x 14 7 0.05451 x 14 8 -0.04955 x 14 10 0.12096 x 14 11 -0.13202 x 14 12 0.16844 x 14 13 0.05605 x 15 1 0.14037 x 15 2 0.12090 x 15 3 -0.07764 x 15 4 -0.36204 x 15 5 0.27442 x 15 6 0.26212 x 15 7 -0.05336 x 15 8 -0.05883 x 15 9 0.14597 x 15 10 0.00291 x 15 11 -0.14268 x 15 12 -0.08513 x 15 13 0.24948 x 15 14 -0.27624 x 16 1 -0.18318 x 16 2 -0.01310 x 16 3 -0.17208 x 16 4 0.07837 x 16 5 -0.34038 x 16 6 0.22937 x 16 7 -0.01900 x 16 8 -0.03326 x 16 9 -0.20731 x 16 10 0.06476 x 16 11 0.06444 x 16 12 0.00810 x 16 13 -0.13517 x 16 14 0.06159 x 16 15 0.21418 x 17 1 0.03643 x 17 2 0.02336 x 17 3 -0.15177 x 17 4 -0.11477 x 17 5 0.06415 x 17 6 0.28858 x 17 7 0.03853 x 17 8 0.06849 x 17 9 0.00316 x 17 10 -0.12771 x 17 11 0.04027 x 17 12 -0.06082 x 17 13 -0.03380 x 17 14 0.15029 x 17 15 -0.01742 x 17 16 0.09258 x 18 1 0.08388 x 18 2 -0.13668 x 18 3 0.39073 x 18 4 0.48931 x 18 5 0.05888 x 18 6 0.34130 x 18 7 -0.00442 x 18 8 0.06531 x 18 9 0.02981 x 18 10 0.02162 x 18 11 0.02934 x 18 12 0.12314 x 18 13 0.02527 x 18 14 0.01223 x 18 15 -0.11056 x 18 16 0.03382 x 18 17 0.08482 x 19 1 -0.05166 x 19 2 -0.04568 x 19 3 -0.09477 x 19 4 0.00729 x 19 5 -0.11691 x 19 6 0.05299 x 19 7 -0.06219 x 19 8 -0.02977 x 19 9 -0.05053 x 19 10 0.10976 x 19 11 0.05554 x 19 12 -0.07561 x 19 13 -0.15813 x 19 14 -0.10778 x 19 15 -0.24660 x 19 16 -0.15213 x 19 17 -0.05469 x 19 18 0.11114 x 20 1 0.12466 x 20 2 0.07150 x 20 3 -0.25814 x 20 4 -0.27356 x 20 5 -0.04610 x 20 6 0.00997 x 20 7 0.01168 x 20 8 -0.01072 x 20 9 -0.02661 x 20 10 0.05388 x 20 11 0.05280 x 20 12 -0.13216 x 20 13 -0.10830 x 20 14 0.19804 x 20 15 -0.24378 x 20 16 0.02337 x 20 17 -0.05989 x 20 18 0.03974 x 20 19 0.01440 x 21 1 -0.47378 x 21 2 -0.00626 x 21 3 0.00798 x 21 4 0.06171 x 21 5 -0.06272 x 21 6 0.26046 x 21 7 -0.00831 x 21 8 0.05191 x 21 9 0.17787 x 21 10 -0.26795 x 21 11 0.14759 x 21 12 -0.14428 x 21 13 -0.27195 x 21 14 -0.13358 x 21 15 0.14335 x 21 16 -0.17577 x 21 17 0.08193 x 21 18 0.09480 x 21 19 0.00508 x 21 20 0.10179 x 22 1 0.10278 x 22 2 -0.05347 x 22 3 0.02466 x 22 4 0.21618 x 22 5 -0.19649 x 22 6 -0.18750 x 22 7 -0.03954 x 22 8 -0.05302 x 22 9 -0.16241 x 22 10 0.16843 x 22 11 -0.01613 x 22 12 -0.03450 x 22 13 0.11650 x 22 14 -0.39846 x 22 15 0.01683 x 22 16 -0.16589 x 22 17 0.05887 x 22 18 0.03130 x 22 19 0.26924 x 22 20 0.15673 x 22 21 -0.01099 x 23 1 -0.19706 x 23 2 0.02731 x 23 3 -0.04356 x 23 4 -0.17157 x 23 5 0.06348 x 23 6 -0.54977 x 23 7 -0.01135 x 23 8 0.01906 x 23 9 0.11101 x 23 10 -0.10672 x 23 11 0.04469 x 23 12 -0.02158 x 23 13 -0.15287 x 23 14 0.06592 x 23 15 -0.05897 x 23 16 -0.03196 x 23 17 -0.04061 x 23 18 -0.09401 x 23 19 -0.26012 x 23 20 -0.12185 x 23 21 0.00870 x 23 22 -0.03059 x 24 1 -0.00675 x 24 2 -0.01561 x 24 3 -0.01066 x 24 4 0.09834 x 24 5 -0.13504 x 24 6 -0.38839 x 24 7 0.02262 x 24 8 -0.00374 x 24 9 -0.05007 x 24 10 -0.02804 x 24 11 0.03484 x 24 12 -0.07272 x 24 13 0.04372 x 24 14 -0.26725 x 24 15 0.10563 x 24 16 -0.08858 x 24 17 0.08650 x 24 18 -0.07011 x 24 19 0.16705 x 24 20 0.14178 x 24 21 -0.06225 x 24 22 0.11102 x 24 23 -0.11525 y 2 1 0.00112 y 3 2 -0.00538 y 4 1 0.00101 y 4 2 -0.01295 y 4 3 -0.00460 y 5 1 -0.00336 y 5 2 0.00192 y 5 3 -0.02802 y 5 4 0.01069 y 6 1 0.00224 y 6 2 -0.00330 y 7 1 -0.00574 y 7 2 0.09923 y 7 3 -0.51747 y 7 4 0.29674 y 7 5 0.25273 y 7 6 0.00671 y 8 1 0.01196 y 8 2 0.31102 y 8 3 0.02587 y 8 4 0.06421 y 8 5 0.00487 y 8 6 -0.00431 y 8 7 0.00108 y 9 1 0.04077 y 9 2 -0.01461 y 9 3 0.17831 y 9 4 -0.25258 y 9 5 -0.40051 y 9 6 0.00494 y 9 7 -0.31513 y 9 8 -0.09137 y 10 1 -0.07210 y 10 2 0.10483 y 10 3 0.12924 y 10 4 -0.24314 y 10 5 -0.39874 y 10 6 0.00443 y 10 7 0.05746 y 10 8 -0.05684 y 10 9 -0.08076 y 11 1 0.02779 y 11 2 0.60667 y 11 3 -0.13604 y 11 4 -0.14046 y 11 5 -0.27090 y 11 6 -0.03118 y 11 7 0.14918 y 11 8 0.32122 y 11 9 0.02664 y 11 10 -0.04959 y 12 1 -0.02338 y 12 2 -0.15146 y 12 3 0.33838 y 12 4 0.32019 y 12 5 0.09338 y 12 6 -0.08311 y 12 7 -0.15906 y 12 8 0.44923 y 12 9 -0.16986 y 12 10 0.09541 y 12 11 -0.13264 y 13 1 -0.03910 y 13 2 0.42680 y 13 3 -0.07880 y 13 4 -0.21871 y 13 5 0.24060 y 13 6 0.03963 y 13 7 -0.22222 y 13 8 -0.00824 y 13 9 0.01063 y 13 10 0.01927 y 13 11 -0.05375 y 13 12 0.05522 y 14 1 -0.01248 y 14 2 0.14057 y 14 3 0.02617 y 14 4 -0.11385 y 14 5 0.06988 y 14 6 0.11433 y 14 7 -0.04269 y 14 8 -0.11016 y 14 9 -0.06156 y 14 10 0.03333 y 14 11 -0.06168 y 14 12 -0.25591 y 14 13 -0.05700 y 15 1 0.01921 y 15 2 0.05240 y 15 3 0.11434 y 15 4 -0.04424 y 15 5 0.19348 y 15 6 0.18659 y 15 7 0.02659 y 15 8 -0.10553 y 15 9 -0.17462 y 15 10 0.05606 y 15 11 -0.17418 y 15 12 -0.12138 y 15 13 -0.13348 y 15 14 0.25669 y 16 1 -0.04168 y 16 2 -0.22045 y 16 3 -0.10549 y 16 4 0.22597 y 16 5 -0.42984 y 16 6 0.18834 y 16 7 0.06882 y 16 8 0.02879 y 16 9 0.17608 y 16 10 -0.06189 y 16 11 -0.15330 y 16 12 0.19144 y 16 13 0.15527 y 16 14 0.11640 y 16 15 0.17831 y 17 1 0.00106 y 17 2 -0.03173 y 17 3 0.11895 y 17 4 0.16804 y 17 5 -0.08873 y 17 6 0.24676 y 17 7 -0.03520 y 17 8 0.19704 y 17 9 0.09130 y 17 10 0.04655 y 17 11 -0.01568 y 17 12 -0.18569 y 17 13 -0.03547 y 17 14 -0.12381 y 17 15 -0.11256 y 17 16 0.09278 y 18 1 0.05949 y 18 2 0.02883 y 18 3 -0.00911 y 18 4 -0.10497 y 18 5 0.17402 y 18 6 0.33049 y 18 7 -0.03010 y 18 8 0.12029 y 18 9 -0.09129 y 18 10 -0.06390 y 18 11 0.27103 y 18 12 0.25810 y 18 13 0.01829 y 18 14 -0.10140 y 18 15 0.07400 y 18 16 0.00833 y 18 17 0.10400 y 19 1 -0.03755 y 19 2 -0.04553 y 19 3 -0.07330 y 19 4 0.09681 y 19 5 -0.22449 y 19 6 0.08688 y 19 7 0.08370 y 19 8 -0.00272 y 19 9 0.07426 y 19 10 -0.00278 y 19 11 -0.09529 y 19 12 -0.00877 y 19 13 0.00363 y 19 14 0.04987 y 19 15 -0.22514 y 19 16 -0.06738 y 19 17 0.09975 y 19 18 -0.06176 y 20 1 0.10183 y 20 2 -0.05149 y 20 3 0.03774 y 20 4 0.16158 y 20 5 -0.17055 y 20 6 -0.00192 y 20 7 0.00377 y 20 8 0.06329 y 20 9 0.17314 y 20 10 -0.17299 y 20 11 -0.11009 y 20 12 -0.29808 y 20 13 0.09312 y 20 14 -0.15380 y 20 15 0.12629 y 20 16 0.04373 y 20 17 0.09121 y 20 18 -0.15346 y 20 19 0.18288 y 21 1 -0.62619 y 21 2 0.01815 y 21 3 -0.02793 y 21 4 -0.00499 y 21 5 -0.04290 y 21 6 -0.17293 y 21 7 0.01384 y 21 8 -0.04902 y 21 9 -0.21719 y 21 10 0.33365 y 21 11 -0.16442 y 21 12 0.07441 y 21 13 0.36131 y 21 14 0.17614 y 21 15 -0.14660 y 21 16 0.22666 y 21 17 0.15415 y 21 18 0.06716 y 21 19 0.06738 y 22 1 0.10065 y 22 2 0.04325 y 22 3 -0.14426 y 22 4 -0.03093 y 22 5 -0.22509 y 22 6 0.07707 y 22 7 0.03325 y 22 8 -0.04508 y 22 9 0.06165 y 22 10 -0.02387 y 22 11 0.02022 y 22 12 -0.01655 y 22 13 -0.01621 y 22 14 0.17551 y 22 15 -0.36556 y 22 16 -0.32221 y 22 17 0.33358 y 22 18 -0.01980 y 22 19 0.08736 y 22 20 0.10366 y 22 21 0.03361 y 23 1 -0.21652 y 23 2 -0.00319 y 23 3 0.05402 y 23 4 0.01546 y 23 5 0.09477 y 23 6 0.49508 y 23 7 0.02347 y 23 8 -0.02928 y 23 9 -0.09419 y 23 10 0.15146 y 23 11 -0.04180 y 23 12 0.10615 y 23 13 0.03280 y 23 14 -0.09087 y 23 15 -0.08219 y 23 16 0.00398 y 23 17 -0.47715 y 23 18 -0.28020 y 23 19 -0.07844 y 23 20 -0.02664 y 23 21 -0.06599 y 23 22 0.16747 y 24 1 -0.09490 y 24 2 0.02893 y 24 3 -0.05221 y 24 4 -0.00829 y 24 5 -0.09201 y 24 6 0.21115 y 24 7 -0.04462 y 24 8 -0.00231 y 24 9 -0.04231 y 24 10 0.01249 y 24 11 -0.04288 y 24 12 0.06406 y 24 13 0.09318 y 24 14 -0.09873 y 24 15 -0.30695 y 24 16 -0.17472 y 24 17 0.02079 y 24 18 -0.15907 y 24 19 -0.07409 y 24 20 0.15567 y 24 21 0.11303 y 24 22 -0.29164 y 24 23 -0.04171 z 2 1 0.00171 z 3 1 -0.00677 z 3 2 0.00374 z 4 1 0.00458 z 4 2 0.00131 z 4 3 0.00398 z 5 1 0.00113 z 5 2 -0.00194 z 5 3 -0.00731 z 5 4 -0.00211 z 6 1 -0.00110 z 6 2 -0.00237 z 6 3 -0.00109 z 6 4 -0.00184 z 7 1 -0.01365 z 7 3 -0.09480 z 7 4 0.04280 z 7 6 0.00568 z 8 1 0.07095 z 8 2 -0.04883 z 8 3 -0.02607 z 8 4 0.04530 z 8 5 -0.01347 z 8 7 0.05748 z 9 1 0.28949 z 9 2 0.00133 z 9 3 -0.60826 z 9 4 0.30250 z 9 5 -0.20155 z 9 6 0.00729 z 9 7 -0.47386 z 9 8 -0.03901 z 10 1 -0.42492 z 10 2 -0.05757 z 10 3 0.07472 z 10 4 -0.09885 z 10 5 0.08936 z 10 6 0.00614 z 10 7 -0.46101 z 10 8 -0.09051 z 10 9 0.15000 z 11 1 0.19637 z 11 2 0.23144 z 11 3 0.50937 z 11 4 0.21705 z 11 5 0.07099 z 11 6 -0.03177 z 11 7 -0.02172 z 11 8 -0.55822 z 11 9 -0.02132 z 11 10 -0.25136 z 12 1 -0.15115 z 12 2 0.39360 z 12 3 0.14083 z 12 4 0.55648 z 12 5 -0.11145 z 12 6 -0.10664 z 12 7 -0.07658 z 12 8 0.05882 z 12 9 0.03579 z 12 10 0.14729 z 12 11 -0.00573 z 13 1 -0.40231 z 13 2 0.04829 z 13 3 -0.30497 z 13 4 0.27945 z 13 5 -0.17229 z 13 6 0.04812 z 13 7 0.21129 z 13 8 -0.34110 z 13 9 -0.04098 z 13 10 -0.09029 z 13 11 -0.02000 z 13 12 0.13238 z 14 1 -0.13706 z 14 2 -0.05314 z 14 3 -0.10516 z 14 4 -0.04683 z 14 5 -0.01252 z 14 6 0.13691 z 14 7 -0.01587 z 14 8 -0.19957 z 14 9 -0.18961 z 14 10 0.12899 z 14 11 -0.21952 z 14 12 0.08765 z 14 13 -0.05415 z 15 1 0.21730 z 15 2 -0.04229 z 15 3 0.02786 z 15 4 -0.11880 z 15 5 0.05057 z 15 6 0.21388 z 15 7 -0.01279 z 15 8 -0.03922 z 15 9 0.09487 z 15 10 0.02547 z 15 11 0.03827 z 15 12 0.18354 z 15 13 -0.35404 z 15 14 0.09656 z 16 1 -0.24600 z 16 2 0.01125 z 16 3 0.02221 z 16 4 -0.02810 z 16 6 0.20252 z 16 7 -0.07714 z 16 8 0.20866 z 16 9 -0.14726 z 16 10 -0.38906 z 16 11 -0.11913 z 16 12 -0.00665 z 16 13 0.06940 z 16 14 0.31417 z 16 15 -0.29891 z 17 1 0.06259 z 17 2 0.15806 z 17 3 0.05604 z 17 4 0.20356 z 17 5 -0.03858 z 17 6 0.26425 z 17 7 -0.10159 z 17 8 -0.02915 z 17 9 0.09387 z 17 10 -0.02907 z 17 11 -0.09707 z 17 12 0.07364 z 17 13 0.03867 z 17 14 -0.26463 z 17 15 -0.07674 z 17 16 -0.12567 z 18 1 0.02484 z 18 2 0.07146 z 18 3 0.10023 z 18 4 0.13651 z 18 5 -0.00856 z 18 6 0.34686 z 18 7 0.07964 z 18 8 0.01179 z 18 9 0.05479 z 18 10 0.24656 z 18 11 0.23005 z 18 12 -0.33789 z 18 13 0.16018 z 18 14 -0.01556 z 18 15 0.19689 z 18 16 -0.03811 z 18 17 -0.12754 z 19 1 -0.01633 z 19 2 -0.01031 z 19 3 0.09479 z 19 4 -0.07420 z 19 5 0.03820 z 19 6 0.08183 z 19 7 -0.02222 z 19 8 0.07797 z 19 9 -0.00663 z 19 10 -0.13399 z 19 11 0.05104 z 19 12 0.10419 z 19 13 0.14348 z 19 14 -0.09577 z 19 15 0.02196 z 19 16 0.14159 z 19 17 -0.42816 z 19 18 0.22366 z 20 1 0.00453 z 20 2 0.04350 z 20 3 0.01695 z 20 4 0.01119 z 20 5 -0.01146 z 20 7 -0.09107 z 20 8 0.02818 z 20 9 -0.11185 z 20 10 -0.04955 z 20 11 -0.13949 z 20 12 0.10816 z 20 13 0.05426 z 20 14 -0.54103 z 20 15 0.20984 z 20 16 0.28200 z 20 17 0.05068 z 20 18 0.02226 z 20 19 -0.30578 z 21 1 0.45822 z 21 2 0.00695 z 21 3 0.00756 z 21 4 0.01876 z 21 5 -0.00832 z 21 6 -0.08726 z 21 7 0.01190 z 21 8 -0.03978 z 21 9 -0.12831 z 21 10 0.14953 z 21 11 -0.07071 z 21 12 0.06149 z 21 13 0.21883 z 21 14 -0.09009 z 21 15 -0.09944 z 21 16 0.02076 z 21 17 -0.17030 z 21 18 -0.16331 z 21 19 -0.07435 z 21 20 -0.00781 z 22 1 -0.02550 z 22 2 -0.02485 z 22 3 0.02734 z 22 4 -0.02572 z 22 5 0.00816 z 22 6 0.02307 z 22 7 -0.00572 z 22 8 0.00172 z 22 9 0.03165 z 22 10 -0.17718 z 22 11 -0.00379 z 22 12 -0.16348 z 22 13 0.24331 z 22 14 0.01172 z 22 15 0.16055 z 22 16 0.02441 z 22 17 -0.07965 z 22 18 0.13690 z 22 19 -0.04516 z 22 20 0.14408 z 22 21 0.04847 z 23 1 0.10131 z 23 2 -0.00682 z 23 3 0.01085 z 23 4 -0.04211 z 23 5 0.01619 z 23 6 0.29165 z 23 7 0.03637 z 23 8 0.01011 z 23 9 -0.01795 z 23 10 0.07307 z 23 11 -0.06731 z 23 12 0.01153 z 23 13 -0.06530 z 23 14 0.29612 z 23 15 0.18267 z 23 16 0.36889 z 23 17 0.15155 z 23 18 0.43710 z 23 19 -0.06941 z 23 20 0.17993 z 23 21 0.03475 z 23 22 -0.10968 z 24 1 0.18597 z 24 2 0.01641 z 24 3 -0.04892 z 24 4 0.06162 z 24 5 -0.03891 z 24 6 0.09165 z 24 7 -0.01692 z 24 8 -0.05528 z 24 9 -0.08676 z 24 10 0.00165 z 24 11 -0.05749 z 24 12 -0.11352 z 24 13 0.24994 z 24 14 -0.19841 z 24 15 0.19674 z 24 16 -0.02156 z 24 17 0.41097 z 24 18 0.00270 z 24 19 0.31211 z 24 20 -0.40869 z 24 21 -0.05436 z 24 22 -0.04383 z 24 23 0.05716 Num. of Coriolis couplings larger than 0.100D-02: 813 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 3789.74328 8.46194 0.54351 2 2 3115.43290 5.71856 0.36731 3 3 3067.84308 5.54519 0.35617 4 4 3055.97285 5.50236 0.35342 5 5 3001.84589 5.30917 0.34101 6 6 2672.88825 4.20932 0.27037 7 7 1496.60333 1.31966 0.08476 8 8 1455.13464 1.24755 0.08013 9 9 1412.08194 1.17482 0.07546 10 10 1386.31221 1.13233 0.07273 11 11 1310.82844 1.01238 0.06503 12 12 1235.64309 0.89957 0.05778 13 13 1183.51814 0.82528 0.05301 14 14 1074.96331 0.68083 0.04373 15 15 1065.35867 0.66872 0.04295 16 16 945.79701 0.52704 0.03385 17 17 902.35474 0.47974 0.03081 18 18 758.53569 0.33900 0.02177 19 19 648.46287 0.24775 0.01591 20 20 468.29081 0.12921 0.00830 21 21 390.38070 0.08979 0.00577 22 22 271.05628 0.04329 0.00278 23 23 165.11999 0.01606 0.00103 24 24 128.41381 0.00972 0.00062 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 2585.71471 61.21139 2.08053 2 1 1 2.56740 0.05511 0.00187 2 2 1 -0.62331 -0.01213 -0.00041 2 2 2 812.47073 14.33581 0.48726 3 1 1 -37.48223 -0.79834 -0.02714 3 2 1 1.20622 0.02329 0.00079 3 2 2 -593.07911 -10.38448 -0.35296 3 3 1 -14.92594 -0.28603 -0.00972 3 3 2 -108.86523 -1.89155 -0.06429 3 3 3 -1225.51195 -21.13023 -0.71820 4 1 1 21.02366 0.44692 0.01519 4 2 1 -1.00385 -0.01935 -0.00066 4 2 2 -1079.49984 -18.86482 -0.64120 4 3 1 8.94477 0.17108 0.00581 4 3 2 -222.48166 -3.85817 -0.13114 4 3 3 244.73174 4.21148 0.14315 4 4 1 -6.34982 -0.12121 -0.00412 4 4 2 -38.95037 -0.67415 -0.02291 4 4 3 -918.66768 -15.77835 -0.53630 4 4 4 -587.28836 -10.06729 -0.34218 5 1 1 -13.91869 -0.29325 -0.00997 5 2 1 0.85339 0.01630 0.00055 5 2 2 -59.00098 -1.02190 -0.03473 5 3 1 -6.54169 -0.12401 -0.00421 5 3 2 140.11616 2.40821 0.08185 5 3 3 -481.66483 -8.21503 -0.27922 5 4 1 4.19541 0.07938 0.00270 5 4 2 33.56541 0.57578 0.01957 5 4 3 368.53370 6.27335 0.21323 5 4 4 -192.54784 -3.27129 -0.11119 5 5 1 0.62110 0.01165 0.00040 5 5 2 -169.59045 -2.88327 -0.09800 5 5 3 294.68835 4.97170 0.16898 5 5 4 -252.09947 -4.24494 -0.14428 5 5 5 -1688.92045 -28.18569 -0.95801 6 1 1 -0.70661 -0.01405 -0.00048 6 2 2 -3.74849 -0.06126 -0.00208 6 3 2 10.65626 0.17283 0.00587 6 3 3 8.05085 0.12957 0.00440 6 4 2 17.90313 0.28979 0.00985 6 4 3 5.89666 0.09472 0.00322 6 4 4 8.66035 0.13884 0.00472 6 5 3 -1.35297 -0.02154 -0.00073 6 5 4 -1.59453 -0.02534 -0.00086 6 5 5 3.53248 0.05563 0.00189 6 6 1 0.30533 0.00510 0.00017 6 6 2 20.40369 0.30888 0.01050 6 6 3 6.53666 0.09820 0.00334 6 6 4 4.56909 0.06851 0.00233 6 6 5 1.06615 0.01584 0.00054 6 6 6 1632.21421 22.88681 0.77791 7 1 1 -3.98534 -0.05929 -0.00202 7 2 1 0.35907 0.00484 0.00016 7 2 2 -5.92044 -0.07240 -0.00246 7 3 1 -0.67616 -0.00905 -0.00031 7 3 2 15.72122 0.19079 0.00648 7 3 3 -66.76318 -0.80401 -0.02733 7 4 1 0.57764 0.00772 0.00026 7 4 2 -3.75678 -0.04550 -0.00155 7 4 3 50.26040 0.60410 0.02053 7 4 4 -25.91555 -0.31089 -0.01057 7 5 1 2.35415 0.03117 0.00106 7 5 2 -7.91233 -0.09498 -0.00323 7 5 3 52.69393 0.62771 0.02134 7 5 4 -34.83136 -0.41412 -0.01408 7 5 5 -26.95179 -0.31759 -0.01079 7 6 6 -0.63341 -0.00665 -0.00023 7 7 1 7.18940 0.06721 0.00228 7 7 2 5.64146 0.04782 0.00163 7 7 3 68.70869 0.57793 0.01964 7 7 4 -39.93017 -0.33521 -0.01139 7 7 5 136.42806 1.13512 0.03858 7 7 7 92.78802 0.54512 0.01853 8 1 1 9.72287 0.14262 0.00485 8 2 2 115.73339 1.39561 0.04744 8 3 1 -0.71855 -0.00948 -0.00032 8 3 2 24.34620 0.29134 0.00990 8 3 3 -12.64393 -0.15014 -0.00510 8 4 1 0.14523 0.00191 0.00007 8 4 2 12.62384 0.15077 0.00512 8 4 3 -0.43889 -0.00520 -0.00018 8 4 4 -16.79556 -0.19867 -0.00675 8 5 1 -0.11741 -0.00153 -0.00005 8 5 2 -10.30441 -0.12197 -0.00415 8 5 3 -3.10111 -0.03643 -0.00124 8 5 4 0.36832 0.00432 0.00015 8 5 5 -0.95273 -0.01107 -0.00038 8 6 2 -0.88644 -0.00990 -0.00034 8 6 3 -0.44763 -0.00496 -0.00017 8 6 4 -0.42632 -0.00472 -0.00016 8 6 5 0.20466 0.00224 0.00008 8 6 6 4.45346 0.04608 0.00157 8 7 1 0.82182 0.00758 0.00026 8 7 2 -3.95843 -0.03308 -0.00112 8 7 3 5.53372 0.04590 0.00156 8 7 4 -14.55669 -0.12050 -0.00410 8 7 5 -3.99459 -0.03277 -0.00111 8 7 6 -0.23451 -0.00182 -0.00006 8 7 7 4.41054 0.02555 0.00087 8 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-0.01641 -0.00056 24 4 1 -0.67801 -0.00265 -0.00009 24 4 3 -1.52726 -0.00538 -0.00018 24 4 4 -8.38322 -0.02946 -0.00100 24 5 1 -3.78439 -0.01468 -0.00050 24 5 2 2.77426 0.00976 0.00033 24 5 3 -8.85060 -0.03088 -0.00105 24 5 4 5.76104 0.02006 0.00068 24 5 5 18.11802 0.06254 0.00213 24 6 1 0.62221 0.00228 0.00008 24 6 2 -0.77810 -0.00258 -0.00009 24 6 3 1.09010 0.00359 0.00012 24 6 4 1.95026 0.00641 0.00022 24 6 5 -0.58822 -0.00192 -0.00007 24 6 6 -8.38728 -0.02578 -0.00088 24 7 1 10.07972 0.02760 0.00094 24 7 2 -24.26809 -0.06025 -0.00205 24 7 3 153.93005 0.37926 0.01289 24 7 4 -96.55130 -0.23743 -0.00807 24 7 5 -79.33873 -0.19336 -0.00657 24 7 6 -3.63006 -0.00835 -0.00028 24 7 7 -9.41659 -0.01620 -0.00055 24 8 1 -33.03738 -0.08921 -0.00303 24 8 2 -105.02768 -0.25713 -0.00874 24 8 3 -10.18043 -0.02473 -0.00084 24 8 4 -26.12286 -0.06334 -0.00215 24 8 5 16.32713 0.03924 0.00133 24 8 6 3.34968 0.00760 0.00026 24 8 7 1.72460 0.00293 0.00010 24 8 8 -7.51625 -0.01258 -0.00043 24 9 1 -142.99142 -0.38035 -0.01293 24 9 2 -5.77931 -0.01394 -0.00047 24 9 3 80.05895 0.19160 0.00651 24 9 4 -39.65040 -0.09471 -0.00322 24 9 5 46.22270 0.10943 0.00372 24 9 7 7.18120 0.01200 0.00041 24 9 8 -0.80971 -0.00133 -0.00005 24 9 9 -7.68864 -0.01248 -0.00042 24 10 1 193.71974 0.51057 0.01735 24 10 2 -24.19189 -0.05781 -0.00196 24 10 3 -32.02173 -0.07593 -0.00258 24 10 4 26.39115 0.06246 0.00212 24 10 5 -57.43273 -0.13472 -0.00458 24 10 6 1.05935 0.00234 0.00008 24 10 7 6.26524 0.01038 0.00035 24 10 9 5.61596 0.00903 0.00031 24 10 10 4.67395 0.00745 0.00025 24 11 1 -90.53728 -0.23203 -0.00789 24 11 2 1.92602 0.00448 0.00015 24 11 3 5.27706 0.01217 0.00041 24 11 4 48.37930 0.11134 0.00378 24 11 5 19.13369 0.04364 0.00148 24 11 6 -5.54853 -0.01194 -0.00041 24 11 7 4.60960 0.00742 0.00025 24 11 8 -4.55089 -0.00723 -0.00025 24 11 9 -8.25899 -0.01292 -0.00044 24 11 10 3.90338 0.00605 0.00021 24 11 11 7.24885 0.01093 0.00037 24 12 1 76.52786 0.19042 0.00647 24 12 2 32.02640 0.07225 0.00246 24 12 3 20.53142 0.04596 0.00156 24 12 4 -4.68639 -0.01047 -0.00036 24 12 5 -32.30555 -0.07154 -0.00243 24 12 6 -29.72372 -0.06211 -0.00211 24 12 8 -5.57818 -0.00860 -0.00029 24 12 9 4.96656 0.00754 0.00026 24 12 11 2.12659 0.00311 0.00011 24 12 12 14.59741 0.02074 0.00070 24 13 1 214.11947 0.52142 0.01772 24 13 2 -17.70649 -0.03910 -0.00133 24 13 3 57.63659 0.12628 0.00429 24 13 4 -18.18970 -0.03978 -0.00135 24 13 5 48.69427 0.10554 0.00359 24 13 6 6.44579 0.01318 0.00045 24 13 7 -7.23925 -0.01108 -0.00038 24 13 9 21.02860 0.03126 0.00106 24 13 10 -2.92307 -0.00431 -0.00015 24 13 11 4.75994 0.00682 0.00023 24 13 12 5.87560 0.00817 0.00028 24 13 13 -9.27433 -0.01262 -0.00043 24 14 1 90.97113 0.21113 0.00718 24 14 2 -7.14714 -0.01504 -0.00051 24 14 3 -26.80778 -0.05598 -0.00190 24 14 4 -23.27114 -0.04850 -0.00165 24 14 5 -18.85381 -0.03894 -0.00132 24 14 6 44.79568 0.08731 0.00297 24 14 9 11.28729 0.01599 0.00054 24 14 10 -15.08228 -0.02117 -0.00072 24 14 11 -5.27821 -0.00720 -0.00024 24 14 12 -7.38224 -0.00978 -0.00033 24 14 13 0.90258 0.00117 0.00004 24 14 14 -4.39134 -0.00543 -0.00018 24 15 1 -133.48235 -0.30840 -0.01048 24 15 2 1.73429 0.00363 0.00012 24 15 3 -78.84072 -0.16389 -0.00557 24 15 4 -13.62921 -0.02828 -0.00096 24 15 5 -92.07445 -0.18933 -0.00644 24 15 6 61.06505 0.11849 0.00403 24 15 7 1.29170 0.00188 0.00006 24 15 8 -6.67842 -0.00956 -0.00032 24 15 9 -17.70093 -0.02496 -0.00085 24 15 10 12.36540 0.01728 0.00059 24 15 11 -6.00980 -0.00817 -0.00028 24 15 12 -12.26600 -0.01618 -0.00055 24 15 13 1.44428 0.00186 0.00006 24 15 14 -1.22550 -0.00151 -0.00005 24 15 15 -13.34244 -0.01634 -0.00056 24 16 1 155.72437 0.33900 0.01152 24 16 2 26.90680 0.05311 0.00181 24 16 3 52.97766 0.10377 0.00353 24 16 4 -49.68943 -0.09714 -0.00330 24 16 5 151.99810 0.29449 0.01001 24 16 6 50.32948 0.09201 0.00313 24 16 8 0.97108 0.00131 0.00004 24 16 9 3.61693 0.00481 0.00016 24 16 10 11.83752 0.01559 0.00053 24 16 11 2.88810 0.00370 0.00013 24 16 13 -11.07931 -0.01348 -0.00046 24 16 15 11.17511 0.01290 0.00044 24 16 16 4.56421 0.00496 0.00017 24 17 1 -45.79889 -0.09738 -0.00331 24 17 2 16.52189 0.03185 0.00108 24 17 3 10.70613 0.02048 0.00070 24 17 4 -35.03676 -0.06690 -0.00227 24 17 5 7.84202 0.01484 0.00050 24 17 6 56.01302 0.10003 0.00340 24 17 7 2.95340 0.00395 0.00013 24 17 8 -5.65781 -0.00745 -0.00025 24 17 9 -4.77794 -0.00620 -0.00021 24 17 10 -3.37495 -0.00434 -0.00015 24 17 12 -5.58697 -0.00678 -0.00023 24 17 13 -11.71218 -0.01392 -0.00047 24 17 14 10.36135 0.01173 0.00040 24 17 15 -9.22886 -0.01040 -0.00035 24 17 16 14.01272 0.01489 0.00051 24 17 17 8.17593 0.00848 0.00029 24 18 1 10.53883 0.02055 0.00070 24 18 2 -5.50084 -0.00972 -0.00033 24 18 3 42.61622 0.07475 0.00254 24 18 4 118.54325 0.20753 0.00705 24 18 5 -54.29995 -0.09422 -0.00320 24 18 6 56.08717 0.09183 0.00312 24 18 7 -2.37188 -0.00291 -0.00010 24 18 8 3.41253 0.00412 0.00014 24 18 9 9.45133 0.01125 0.00038 24 18 10 -9.54315 -0.01125 -0.00038 24 18 12 -8.75771 -0.00975 -0.00033 24 18 13 -1.99815 -0.00218 -0.00007 24 18 14 6.43401 0.00668 0.00023 24 18 15 -15.18133 -0.01569 -0.00053 24 18 16 -13.25784 -0.01291 -0.00044 24 18 18 -23.55143 -0.02054 -0.00070 24 19 3 9.99883 0.01622 0.00055 24 19 4 -16.06886 -0.02601 -0.00088 24 19 5 77.55320 0.12442 0.00423 24 19 6 -14.85216 -0.02248 -0.00076 24 19 8 -2.19803 -0.00246 -0.00008 24 19 9 -8.54374 -0.00940 -0.00032 24 19 10 7.02159 0.00766 0.00026 24 19 12 5.68690 0.00585 0.00020 24 19 13 -2.71933 -0.00274 -0.00009 24 19 14 -4.26484 -0.00409 -0.00014 24 19 15 1.93780 0.00185 0.00006 24 19 16 -9.57066 -0.00862 -0.00029 24 19 17 2.11389 0.00186 0.00006 24 19 18 -15.27697 -0.01232 -0.00042 24 19 19 -10.03427 -0.00748 -0.00025 24 20 1 56.16894 0.08604 0.00292 24 20 2 21.98514 0.03053 0.00104 24 20 3 -17.13442 -0.02361 -0.00080 24 20 4 -98.34952 -0.13528 -0.00460 24 20 5 64.03335 0.08730 0.00297 24 20 6 9.07825 0.01168 0.00040 24 20 7 7.01393 0.00675 0.00023 24 20 8 2.04392 0.00194 0.00007 24 20 9 16.07713 0.01503 0.00051 24 20 10 -19.52195 -0.01809 -0.00061 24 20 11 12.92052 0.01164 0.00040 24 20 12 11.15478 0.00976 0.00033 24 20 13 -38.16784 -0.03267 -0.00111 24 20 14 10.68052 0.00871 0.00030 24 20 15 -13.09941 -0.01064 -0.00036 24 20 16 -8.72158 -0.00667 -0.00023 24 20 17 -23.14557 -0.01730 -0.00059 24 20 18 -2.15219 -0.00147 -0.00005 24 20 19 -19.37085 -0.01227 -0.00042 24 20 20 -16.70085 -0.00899 -0.00031 24 21 1 -923.32838 -1.29136 -0.04389 24 21 2 6.18776 0.00785 0.00027 24 21 3 31.75004 0.03995 0.00136 24 21 4 8.55402 0.01074 0.00037 24 21 5 44.32226 0.05517 0.00188 24 21 6 389.74634 0.45778 0.01556 24 21 8 -2.50365 -0.00217 -0.00007 24 21 9 -39.02192 -0.03331 -0.00113 24 21 10 38.93219 0.03293 0.00112 24 21 11 -1.78499 -0.00147 -0.00005 24 21 12 11.13295 0.00889 0.00030 24 21 13 10.94300 0.00855 0.00029 24 21 14 -3.52872 -0.00263 -0.00009 24 21 15 -18.14004 -0.01345 -0.00046 24 21 16 -16.12861 -0.01127 -0.00038 24 21 17 -25.29448 -0.01726 -0.00059 24 21 18 -1.78896 -0.00112 -0.00004 24 21 19 -7.88180 -0.00456 -0.00015 24 21 20 15.51483 0.00763 0.00026 24 21 21 -97.01777 -0.04355 -0.00148 24 22 1 112.85679 0.13152 0.00447 24 22 2 -22.58146 -0.02386 -0.00081 24 22 3 90.42727 0.09482 0.00322 24 22 4 30.94996 0.03239 0.00110 24 22 5 169.74596 0.17606 0.00598 24 22 6 -294.55121 -0.28829 -0.00980 24 22 7 4.75197 0.00348 0.00012 24 22 9 8.42231 0.00599 0.00020 24 22 10 20.05968 0.01414 0.00048 24 22 11 1.85507 0.00127 0.00004 24 22 12 24.39186 0.01623 0.00055 24 22 13 -3.86858 -0.00252 -0.00009 24 22 14 24.10159 0.01496 0.00051 24 22 15 2.70230 0.00167 0.00006 24 22 16 4.77918 0.00278 0.00009 24 22 17 -24.40586 -0.01388 -0.00047 24 22 18 -10.36767 -0.00541 -0.00018 24 22 19 10.33745 0.00498 0.00017 24 22 20 -8.23073 -0.00337 -0.00011 24 22 21 16.99789 0.00636 0.00022 24 22 22 10.72426 0.00334 0.00011 24 23 1 -392.00790 -0.35657 -0.01212 24 23 2 -13.01392 -0.01073 -0.00036 24 23 3 -95.31224 -0.07800 -0.00265 24 23 4 -37.25045 -0.03043 -0.00103 24 23 5 -88.05279 -0.07128 -0.00242 24 23 6 -1430.04630 -1.09240 -0.03713 24 23 7 -10.81959 -0.00618 -0.00021 24 23 8 -22.71991 -0.01281 -0.00044 24 23 9 -43.87501 -0.02436 -0.00083 24 23 10 16.44780 0.00905 0.00031 24 23 11 -41.10211 -0.02199 -0.00075 24 23 12 -35.21710 -0.01829 -0.00062 24 23 13 27.13626 0.01379 0.00047 24 23 14 -13.24196 -0.00641 -0.00022 24 23 15 29.72465 0.01434 0.00049 24 23 16 50.11294 0.02277 0.00077 24 23 17 51.88195 0.02303 0.00078 24 23 18 14.05895 0.00572 0.00019 24 23 19 -15.70832 -0.00591 -0.00020 24 23 20 11.64222 0.00372 0.00013 24 23 21 -45.32709 -0.01323 -0.00045 24 23 22 -18.76427 -0.00456 -0.00016 24 23 23 80.34630 0.01525 0.00052 24 24 1 -477.12354 -0.38272 -0.01301 24 24 2 -22.86248 -0.01663 -0.00057 24 24 3 117.19893 0.08458 0.00287 24 24 4 -15.30763 -0.01103 -0.00037 24 24 5 158.66911 0.11328 0.00385 24 24 6 -960.64801 -0.64715 -0.02200 24 24 8 -8.04933 -0.00400 -0.00014 24 24 9 18.67131 0.00914 0.00031 24 24 10 12.45456 0.00604 0.00021 24 24 11 5.01643 0.00237 0.00008 24 24 13 -31.14716 -0.01396 -0.00047 24 24 14 115.65384 0.04941 0.00168 24 24 15 19.27764 0.00820 0.00028 24 24 16 40.59868 0.01627 0.00055 24 24 18 36.10547 0.01296 0.00044 24 24 19 30.76382 0.01021 0.00035 24 24 21 -10.98525 -0.00283 -0.00010 24 24 22 9.27942 0.00199 0.00007 24 24 23 40.86406 0.00684 0.00023 24 24 24 -24.91765 -0.00368 -0.00013 Num. of 3rd derivatives larger than 0.371D-04: 2453 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 1581.13009 396.83585 7.13764 2 1 1 1 1.54349 0.35124 0.00632 2 2 1 1 0.05706 0.01177 0.00021 2 2 2 1 -0.06199 -0.01160 -0.00021 2 2 2 2 642.20640 108.92690 1.95920 3 1 1 1 -21.86563 -4.93761 -0.08881 3 2 1 1 -0.04563 -0.00934 -0.00017 3 2 2 1 0.21328 0.03959 0.00071 3 2 2 2 -50.56864 -8.51136 -0.15309 3 3 1 1 0.51774 0.10519 0.00189 3 3 2 1 -0.55515 -0.10227 -0.00184 3 3 2 2 123.88472 20.69155 0.37217 3 3 3 1 7.40819 1.35422 0.02436 3 3 3 2 21.08324 3.49438 0.06285 3 3 3 3 534.20699 87.86169 1.58031 4 1 1 1 11.84445 2.66949 0.04801 4 2 1 1 0.04094 0.00837 0.00015 4 2 2 1 0.22178 0.04109 0.00074 4 2 2 2 -200.80390 -33.73247 -0.60672 4 3 1 1 -0.29804 -0.06044 -0.00109 4 3 2 2 192.66941 32.11783 0.57768 4 3 3 1 -4.48130 -0.81760 -0.01471 4 3 3 2 105.41904 17.43853 0.31366 4 3 3 3 -200.51885 -32.91572 -0.59203 4 4 1 1 0.23631 0.04783 0.00086 4 4 2 1 -0.13442 -0.02467 -0.00044 4 4 2 2 346.58808 57.66406 1.03717 4 4 3 1 3.07995 0.56084 0.01009 4 4 3 2 66.36450 10.95683 0.19707 4 4 3 3 319.10961 52.28128 0.94035 4 4 4 1 -1.57695 -0.28660 -0.00515 4 4 4 2 76.35699 12.58218 0.22631 4 4 4 3 72.35316 11.83102 0.21280 4 4 4 4 361.17529 58.94415 1.06019 5 1 1 1 -7.85053 -1.75360 -0.03154 5 2 1 1 0.01601 0.00324 0.00006 5 2 2 1 0.02587 0.00475 0.00009 5 2 2 2 -46.28049 -7.70537 -0.13859 5 3 1 1 0.05330 0.01071 0.00019 5 3 2 2 -3.54240 -0.58526 -0.01053 5 3 3 1 2.88642 0.52193 0.00939 5 3 3 2 -20.87397 -3.42228 -0.06155 5 3 3 3 150.00182 24.40418 0.43894 5 4 1 1 -0.03054 -0.00613 -0.00011 5 4 2 2 7.49035 1.23513 0.02222 5 4 3 3 -108.47098 -17.61324 -0.31680 5 4 4 1 1.11854 0.20148 0.00362 5 4 4 2 -32.82001 -5.36001 -0.09641 5 4 4 3 47.19685 7.64886 0.13758 5 4 4 4 -51.04028 -8.25573 -0.14849 5 5 1 1 0.47921 0.09527 0.00171 5 5 2 1 -0.05267 -0.00949 -0.00017 5 5 2 2 15.70889 2.56730 0.04618 5 5 3 1 0.93069 0.16647 0.00299 5 5 3 2 -32.73309 -5.30854 -0.09548 5 5 3 3 135.14732 21.74967 0.39120 5 5 4 1 -0.60046 -0.10720 -0.00193 5 5 4 2 24.90114 4.03056 0.07250 5 5 4 3 -90.49160 -14.53489 -0.26143 5 5 4 4 67.70480 10.85378 0.19522 5 5 5 1 0.64671 0.11442 0.00206 5 5 5 2 96.49927 15.48066 0.27844 5 5 5 3 -218.48475 -34.78116 -0.62559 5 5 5 4 166.67596 26.48220 0.47632 5 5 5 5 885.90316 139.50403 2.50917 6 1 1 1 -0.07447 -0.01570 -0.00028 6 2 2 2 -8.78060 -1.37948 -0.02481 6 3 1 1 -0.01434 -0.00272 -0.00005 6 3 2 2 -0.73329 -0.11432 -0.00206 6 3 3 1 -0.01383 -0.00236 -0.00004 6 3 3 2 -2.41389 -0.37344 -0.00672 6 3 3 3 -2.44631 -0.37556 -0.00675 6 4 1 1 0.01288 0.00244 0.00004 6 4 2 2 0.54384 0.08462 0.00152 6 4 3 3 -1.78791 -0.27395 -0.00493 6 4 4 2 -5.89231 -0.90805 -0.01633 6 4 4 3 -3.06685 -0.46900 -0.00844 6 4 4 4 -3.04274 -0.46441 -0.00835 6 5 2 2 0.68965 0.10635 0.00191 6 5 3 3 -0.12942 -0.01965 -0.00035 6 5 4 4 0.40434 0.06116 0.00110 6 5 5 2 -0.24272 -0.03674 -0.00066 6 5 5 3 0.27905 0.04192 0.00075 6 5 5 4 -0.28244 -0.04234 -0.00076 6 5 5 5 -1.55950 -0.23173 -0.00417 6 6 1 1 0.07992 0.01415 0.00025 6 6 2 2 0.43677 0.06356 0.00114 6 6 3 3 0.07525 0.01078 0.00019 6 6 4 2 -0.11785 -0.01699 -0.00031 6 6 4 3 0.09679 0.01384 0.00025 6 6 4 4 0.22050 0.03148 0.00057 6 6 5 2 -0.03675 -0.00525 -0.00009 6 6 6 1 0.03360 0.00499 0.00009 6 6 6 2 9.30239 1.25386 0.02255 6 6 6 3 3.65287 0.48859 0.00879 6 6 6 4 3.14153 0.41938 0.00754 6 6 6 5 0.44950 0.05947 0.00107 6 6 6 6 774.78497 96.73118 1.73984 7 1 1 1 -3.02575 -0.47723 -0.00858 7 2 1 1 -0.02641 -0.00378 -0.00007 7 2 2 2 -2.27702 -0.26768 -0.00481 7 3 1 1 -0.02815 -0.00399 -0.00007 7 3 2 2 0.10967 0.01279 0.00023 7 3 3 1 0.68536 0.08751 0.00157 7 3 3 2 -2.74320 -0.31756 -0.00571 7 3 3 3 20.10375 2.30943 0.04154 7 4 1 1 -0.03972 -0.00563 -0.00010 7 4 2 2 0.44957 0.05234 0.00094 7 4 3 3 -14.57814 -1.67143 -0.03006 7 4 4 1 0.28284 0.03597 0.00065 7 4 4 2 -2.38974 -0.27557 -0.00496 7 4 4 3 7.34765 0.84080 0.01512 7 4 4 4 -7.65868 -0.87469 -0.01573 7 5 1 1 0.08623 0.01210 0.00022 7 5 2 2 0.96994 0.11193 0.00201 7 5 3 3 8.37373 0.95153 0.01711 7 5 4 4 4.57100 0.51741 0.00931 7 5 5 1 -0.92853 -0.11600 -0.00209 7 5 5 2 4.97626 0.56367 0.01014 7 5 5 3 -26.79350 -3.01170 -0.05417 7 5 5 4 17.13459 1.92227 0.03457 7 5 5 5 23.39121 2.60083 0.04678 7 6 1 1 -0.01655 -0.00219 -0.00004 7 6 3 3 -0.05122 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0.01673 0.00030 24 24 20 10 -8.87227 -0.01604 -0.00029 24 24 20 12 -2.10866 -0.00360 -0.00006 24 24 20 13 -2.94548 -0.00492 -0.00009 24 24 20 14 2.35364 0.00375 0.00007 24 24 20 16 17.01463 0.02541 0.00046 24 24 20 17 11.14680 0.01626 0.00029 24 24 20 18 -14.56980 -0.01949 -0.00035 24 24 20 19 8.27578 0.01023 0.00018 24 24 20 20 39.46127 0.04147 0.00075 24 24 21 1 -49.95385 -0.13635 -0.00245 24 24 21 5 3.02571 0.00735 0.00013 24 24 21 6 -4.92270 -0.01128 -0.00020 24 24 21 7 -5.31980 -0.00912 -0.00016 24 24 21 8 21.61699 0.03656 0.00066 24 24 21 9 88.95324 0.14821 0.00267 24 24 21 10 -113.08617 -0.18669 -0.00336 24 24 21 11 50.47571 0.08103 0.00146 24 24 21 12 -53.59537 -0.08353 -0.00150 24 24 21 13 -111.45410 -0.17001 -0.00306 24 24 21 14 -45.00408 -0.06542 -0.00118 24 24 21 15 95.04164 0.13754 0.00247 24 24 21 16 -57.84641 -0.07888 -0.00142 24 24 21 17 47.47731 0.06323 0.00114 24 24 21 19 13.96216 0.01576 0.00028 24 24 21 20 -69.19088 -0.06639 -0.00119 24 24 21 21 1018.81264 0.89252 0.01605 24 24 22 1 3.35911 0.00764 0.00014 24 24 22 3 -1.54141 -0.00315 -0.00006 24 24 22 6 2.41872 0.00462 0.00008 24 24 22 7 -1.99001 -0.00284 -0.00005 24 24 22 8 1.61549 0.00228 0.00004 24 24 22 9 5.73394 0.00796 0.00014 24 24 22 10 -5.13876 -0.00707 -0.00013 24 24 22 11 10.67488 0.01428 0.00026 24 24 22 12 3.74927 0.00487 0.00009 24 24 22 13 12.33369 0.01568 0.00028 24 24 22 14 -23.11992 -0.02801 -0.00050 24 24 22 15 -58.25612 -0.07025 -0.00126 24 24 22 16 13.88746 0.01578 0.00028 24 24 22 17 -29.06926 -0.03226 -0.00058 24 24 22 18 -29.31995 -0.02983 -0.00054 24 24 22 19 15.18457 0.01429 0.00026 24 24 22 20 19.86228 0.01588 0.00029 24 24 22 21 -240.14825 -0.17530 -0.00315 24 24 22 22 161.97251 0.09852 0.00177 24 24 23 1 -21.64330 -0.03842 -0.00069 24 24 23 3 3.21254 0.00513 0.00009 24 24 23 4 -2.58041 -0.00411 -0.00007 24 24 23 6 15.35231 0.02289 0.00041 24 24 23 7 -3.94637 -0.00440 -0.00008 24 24 23 9 16.36436 0.01773 0.00032 24 24 23 10 -30.81126 -0.03308 -0.00060 24 24 23 11 16.66512 0.01740 0.00031 24 24 23 12 16.42003 0.01664 0.00030 24 24 23 13 -57.90467 -0.05744 -0.00103 24 24 23 14 -61.25884 -0.05792 -0.00104 24 24 23 15 -25.47053 -0.02397 -0.00043 24 24 23 16 -94.37646 -0.08369 -0.00151 24 24 23 17 -47.78701 -0.04139 -0.00074 24 24 23 18 -70.77412 -0.05621 -0.00101 24 24 23 19 22.52921 0.01654 0.00030 24 24 23 20 -61.44439 -0.03834 -0.00069 24 24 23 21 -193.78537 -0.11041 -0.00199 24 24 23 22 313.16346 0.14867 0.00267 24 24 23 23 2283.96940 0.84630 0.01522 24 24 24 1 -21.02229 -0.03291 -0.00059 24 24 24 6 11.05763 0.01454 0.00026 24 24 24 7 2.12998 0.00210 0.00004 24 24 24 8 14.80527 0.01436 0.00026 24 24 24 9 84.60075 0.08084 0.00145 24 24 24 10 -102.06435 -0.09664 -0.00174 24 24 24 11 48.49317 0.04465 0.00080 24 24 24 12 -7.13997 -0.00638 -0.00011 24 24 24 13 -83.81829 -0.07333 -0.00132 24 24 24 14 -92.09969 -0.07679 -0.00138 24 24 24 15 -46.33465 -0.03846 -0.00069 24 24 24 16 -100.89966 -0.07891 -0.00142 24 24 24 17 -45.82861 -0.03501 -0.00063 24 24 24 18 -92.02656 -0.06445 -0.00116 24 24 24 19 11.93244 0.00773 0.00014 24 24 24 20 -9.77157 -0.00538 -0.00010 24 24 24 21 -18.48081 -0.00929 -0.00017 24 24 24 22 267.71977 0.11209 0.00202 24 24 24 23 1470.98713 0.48067 0.00865 24 24 24 24 1226.32110 0.35339 0.00636 Num. of 4th derivatives larger than 0.371D-04: 6496 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,813, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.171169D-06 / 2, 2, 0.283009D-06 / 3, 3, 0.762641D-06 / 4, 4, 0.158190D-05 / 5, 5, 0.227632D-05 / 6, 6, 0.436487D-05 / 7, 7, 0.597246D-05 / 8, 8, 0.845193D-05 / 9, 9, 0.928533D-05 / 10,10, 0.117813D-04 / 11,11, 0.119947D-04 / 12,12, 0.145396D-04 / 13,13, 0.158485D-04 / 14,14, 0.178358D-04 / 15,15, 0.199491D-04 / 16,16, 0.206977D-04 / 17,17, 0.219790D-04 / 18,18, 0.232496D-04 / 19,19, 0.741588D-04 / 20,20, 0.935359D-04 / 21,21, 0.969394D-04 / 22,22, 0.976939D-04 / 23,23, 0.100748D-03 / 24,24, 0.149081D-03 / 1, 1, 1, -.267801D-09 / 1, 1, 2, 0.149404D-08 / 1, 2, 2, 0.333105D-08 / 2, 2, 2, 0.289711D-08 / 1, 1, 3, 0.434682D-09 / 1, 2, 3, -.199345D-08 / 1, 3, 3, 0.729864D-09 / 2, 3, 3, -.267800D-09 / 3, 3, 3, 0.164962D-08 / 1, 1, 4, -.617554D-09 / 1, 2, 4, -.577892D-08 / 2, 2, 4, -.854576D-08 / 1, 3, 4, 0.277660D-08 / 2, 3, 4, -.804718D-09 / 3, 3, 4, -.410109D-09 / 1, 4, 4, -.950943D-08 / 2, 4, 4, -.530787D-08 / 3, 4, 4, 0.582127D-09 / 4, 4, 4, -.690288D-08 / 1, 2, 5, 0.162569D-08 / 1, 3, 5, -.147255D-08 / 2, 3, 5, 0.872142D-09 / 3, 3, 5, -.649660D-09 / 1, 4, 5, 0.333115D-08 / 2, 4, 5, 0.189344D-08 / 3, 4, 5, 0.163909D-08 / 4, 4, 5, 0.275792D-08 / 1, 5, 5, -.196367D-08 / 2, 5, 5, 0.712001D-09 / 3, 5, 5, 0.101764D-08 / 4, 5, 5, 0.570943D-09 / 1, 1, 6, 0.222897D-08 / 1, 2, 6, -.258117D-08 / 2, 2, 6, 0.340770D-09 / 1, 3, 6, 0.217636D-08 / 2, 3, 6, -.266170D-08 / 3, 3, 6, 0.149843D-08 / 1, 4, 6, -.199139D-08 / 2, 4, 6, -.197001D-08 / 3, 4, 6, -.702368D-09 / 4, 4, 6, -.706307D-09 / 1, 5, 6, -.536036D-08 / 3, 5, 6, -.320649D-08 / 4, 5, 6, -.337764D-08 / 5, 5, 6, -.404120D-08 / 1, 6, 6, -.163375D-08 / 2, 6, 6, 0.154888D-08 / 3, 6, 6, 0.314726D-08 / 4, 6, 6, 0.507538D-08 / 5, 6, 6, 0.123000D-07 / 6, 6, 6, -.194207D-07 / 1, 1, 7, 0.282932D-08 / 1, 2, 7, 0.249854D-08 / 2, 2, 7, -.206213D-08 / 1, 3, 7, -.236072D-08 / 2, 3, 7, -.548077D-08 / 1, 4, 7, -.488852D-09 / 2, 4, 7, -.337401D-08 / 4, 4, 7, 0.402637D-08 / 1, 5, 7, -.644127D-09 / 2, 5, 7, -.995937D-08 / 3, 5, 7, -.140879D-08 / 4, 5, 7, 0.603218D-08 / 5, 5, 7, -.493114D-08 / 1, 6, 7, -.538038D-08 / 2, 6, 7, -.843555D-08 / 3, 6, 7, -.116796D-08 / 4, 6, 7, 0.923869D-09 / 5, 6, 7, -.653298D-08 / 6, 6, 7, 0.318691D-08 / 1, 7, 7, -.448547D-08 / 2, 7, 7, -.814848D-08 / 3, 7, 7, 0.339936D-08 / 4, 7, 7, 0.494534D-08 / 5, 7, 7, -.267583D-08 / 6, 7, 7, -.789035D-08 / 7, 7, 7, 0.589463D-08 / 1, 2, 8, 0.100566D-07 / 2, 2, 8, 0.450220D-09 / 1, 3, 8, -.606118D-08 / 2, 3, 8, -.204851D-08 / 3, 3, 8, -.419590D-08 / 1, 4, 8, -.753883D-08 / 2, 4, 8, -.703689D-08 / 3, 4, 8, -.607259D-09 / 4, 4, 8, 0.748813D-09 / 1, 5, 8, -.755543D-08 / 2, 5, 8, -.491824D-08 / 3, 5, 8, -.355997D-08 / 4, 5, 8, 0.254373D-08 / 5, 5, 8, 0.195682D-08 / 1, 6, 8, 0.812005D-09 / 2, 6, 8, -.348009D-08 / 3, 6, 8, -.767900D-08 / 5, 6, 8, 0.802234D-08 / 6, 6, 8, -.158996D-07 / 2, 7, 8, -.669460D-08 / 3, 7, 8, -.319215D-08 / 4, 7, 8, 0.356096D-08 / 5, 7, 8, 0.347547D-08 / 6, 7, 8, -.109710D-07 / 7, 7, 8, 0.179157D-07 / 1, 8, 8, 0.185238D-08 / 2, 8, 8, 0.364034D-08 / 3, 8, 8, 0.423175D-08 / 4, 8, 8, -.607059D-09 / 5, 8, 8, -.747878D-08 / 6, 8, 8, -.224271D-07 / 7, 8, 8, -.157499D-07 / 8, 8, 8, 0.216765D-07 / 1, 1, 9, 0.355248D-08 / 1, 2, 9, 0.994475D-08 / 2, 2, 9, 0.724794D-08 / 1, 3, 9, 0.121514D-08 / 2, 3, 9, -.499423D-08 / 3, 3, 9, 0.211084D-08 / 1, 4, 9, -.492136D-08 / 2, 4, 9, -.419478D-08 / 3, 4, 9, 0.748702D-09 / 4, 4, 9, 0.115003D-07 / 1, 5, 9, -.291472D-08 / 2, 5, 9, -.716468D-08 / 3, 5, 9, -.205667D-08 / 4, 5, 9, -.104058D-07 / 5, 5, 9, -.158041D-08 / 1, 6, 9, -.376382D-08 / 2, 6, 9, -.304672D-08 / 3, 6, 9, 0.361455D-08 / 4, 6, 9, -.165273D-08 / 5, 6, 9, -.961175D-08 / 6, 6, 9, 0.211954D-07 / 1, 7, 9, -.563904D-08 / 2, 7, 9, 0.524614D-09 / 3, 7, 9, -.995712D-08 / 4, 7, 9, -.141252D-08 / 5, 7, 9, 0.355364D-08 / 6, 7, 9, -.168868D-07 / 7, 7, 9, 0.146389D-07 / 1, 8, 9, 0.650062D-08 / 2, 8, 9, 0.349203D-08 / 3, 8, 9, 0.362907D-08 / 4, 8, 9, -.534158D-08 / 5, 8, 9, 0.340967D-08 / 6, 8, 9, 0.132352D-07 / 7, 8, 9, 0.257017D-07 / 8, 8, 9, -.121191D-07 / 1, 9, 9, 0.108387D-08 / 2, 9, 9, 0.294560D-08 / 3, 9, 9, 0.967762D-09 / 4, 9, 9, 0.108256D-08 / 5, 9, 9, -.506945D-08 / 6, 9, 9, -.258012D-07 / 7, 9, 9, 0.106427D-07 / 8, 9, 9, 0.233966D-07 / 9, 9, 9, 0.192320D-08 / 1, 1,10, 0.179029D-08 / 1, 2,10, 0.626051D-08 / 2, 2,10, 0.104422D-08 / 1, 3,10, 0.729215D-09 / 2, 3,10, -.941035D-08 / 3, 3,10, 0.952839D-09 / 1, 4,10, -.587456D-08 / 2, 4,10, -.122324D-07 / 3, 4,10, 0.182234D-08 / 4, 4,10, -.454135D-08 / 1, 5,10, -.464625D-08 / 2, 5,10, -.392893D-08 / 4, 5,10, 0.149922D-07 / 5, 5,10, 0.202356D-08 / 1, 6,10, 0.808806D-09 / 2, 6,10, -.251901D-08 / 3, 6,10, 0.374104D-08 / 4, 6,10, 0.186954D-08 / 5, 6,10, 0.680823D-08 / 6, 6,10, 0.819705D-08 / 1, 7,10, -.685316D-08 / 2, 7,10, -.103231D-07 / 3, 7,10, -.504029D-08 / 4, 7,10, 0.400726D-08 / 5, 7,10, -.428629D-08 / 6, 7,10, -.130401D-07 / 7, 7,10, 0.829580D-08 / 1, 8,10, -.454391D-08 / 2, 8,10, 0.482936D-08 / 3, 8,10, -.567593D-08 / 4, 8,10, 0.489851D-09 / 5, 8,10, 0.148990D-08 / 6, 8,10, 0.761934D-08 / 7, 8,10, 0.818459D-08 / 8, 8,10, -.303302D-07 / 1, 9,10, 0.563305D-08 / 2, 9,10, 0.182137D-08 / 3, 9,10, -.987843D-09 / 4, 9,10, 0.149838D-07 / 5, 9,10, 0.346844D-08 / 6, 9,10, -.245541D-07 / 7, 9,10, 0.158622D-07 / 8, 9,10, 0.401408D-07 / 9, 9,10, -.386542D-08 / 1,10,10, -.356900D-08 / 2,10,10, -.814346D-08 / 3,10,10, 0.258570D-08 / 4,10,10, -.590675D-08 / 5,10,10, 0.126714D-08 / 6,10,10, -.224297D-07 / 7,10,10, -.306196D-08 / 8,10,10, 0.588477D-07 / 9,10,10, -.195443D-07 / 10,10,10, -.113720D-07 / 1, 1,11, 0.107889D-07 / 1, 2,11, -.280152D-08 / 2, 2,11, 0.302581D-08 / 1, 3,11, 0.653307D-08 / 2, 3,11, -.617528D-08 / 3, 3,11, 0.201134D-08 / 1, 4,11, -.114790D-08 / 2, 4,11, -.574518D-08 / 3, 4,11, -.504307D-09 / 4, 4,11, 0.337081D-09 / 1, 5,11, 0.380533D-08 / 2, 5,11, -.133637D-07 / 5, 5,11, 0.757903D-08 / 1, 6,11, -.178808D-08 / 2, 6,11, 0.151250D-08 / 3, 6,11, -.184597D-08 / 4, 6,11, -.338338D-08 / 5, 6,11, -.170147D-08 / 6, 6,11, -.547753D-08 / 1, 7,11, 0.291751D-08 / 2, 7,11, -.326144D-08 / 4, 7,11, 0.327648D-08 / 5, 7,11, -.504813D-08 / 6, 7,11, -.630490D-08 / 7, 7,11, -.266224D-08 / 1, 8,11, 0.512445D-08 / 2, 8,11, 0.870450D-08 / 4, 8,11, -.273099D-08 / 5, 8,11, 0.172475D-07 / 6, 8,11, -.121520D-07 / 7, 8,11, 0.198035D-07 / 8, 8,11, -.186256D-08 / 3, 9,11, 0.502486D-08 / 4, 9,11, -.480243D-08 / 5, 9,11, 0.545748D-08 / 6, 9,11, 0.118709D-07 / 7, 9,11, 0.493114D-08 / 8, 9,11, -.177736D-07 / 9, 9,11, 0.100463D-07 / 1,10,11, -.658571D-09 / 2,10,11, 0.379359D-08 / 3,10,11, 0.111533D-08 / 4,10,11, 0.241940D-08 / 5,10,11, 0.303602D-08 / 6,10,11, 0.339666D-08 / 7,10,11, 0.183741D-07 / 8,10,11, -.984993D-07 / 9,10,11, 0.632441D-07 / 10,10,11, 0.115199D-07 / 1,11,11, -.118524D-08 / 2,11,11, 0.157971D-08 / 3,11,11, -.432039D-08 / 4,11,11, -.438609D-08 / 5,11,11, 0.262234D-08 / 6,11,11, -.177434D-07 / 7,11,11, -.258753D-07 / 8,11,11, 0.935970D-07 / 9,11,11, -.250010D-07 / 10,11,11, 0.331459D-07 / 11,11,11, -.574181D-07 / 1, 1,12, -.304879D-08 / 1, 2,12, 0.602396D-08 / 1, 3,12, -.110031D-08 / 2, 3,12, 0.454317D-08 / 3, 3,12, -.526045D-09 / 1, 4,12, 0.373519D-08 / 2, 4,12, 0.218327D-07 / 3, 4,12, 0.462743D-08 / 4, 4,12, 0.323523D-07 / 1, 5,12, -.142688D-07 / 2, 5,12, -.109813D-07 / 3, 5,12, 0.306786D-08 / 4, 5,12, -.355909D-07 / 5, 5,12, -.323721D-09 / 1, 6,12, -.119629D-08 / 3, 6,12, 0.320711D-08 / 4, 6,12, 0.359070D-08 / 5, 6,12, 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0.704256D-10 / 6,11,13,13, -.920914D-10 / 7,11,13,13, -.711761D-09 / 8,11,13,13, -.353326D-09 / 9,11,13,13, -.812375D-10 / 10,11,13,13, 0.200850D-09 / 11,11,13,13, 0.278063D-09 / 1,12,13,13, 0.198828D-10 / 2,12,13,13, -.606022D-11 / 3,12,13,13, -.722326D-10 / 4,12,13,13, 0.137681D-10 / 5,12,13,13, -.152214D-09 / 6,12,13,13, -.223453D-09 / 7,12,13,13, 0.151052D-09 / 8,12,13,13, 0.124780D-09 / 9,12,13,13, -.204420D-09 / 10,12,13,13, -.183604D-09 / 11,12,13,13, 0.407317D-09 / 12,12,13,13, 0.865462D-09 / 1,13,13,13, 0.243577D-10 / 2,13,13,13, -.442299D-10 / 3,13,13,13, -.245838D-09 / 4,13,13,13, 0.437786D-10 / 5,13,13,13, 0.367074D-09 / 6,13,13,13, 0.993406D-11 / 7,13,13,13, 0.480564D-09 / 8,13,13,13, 0.997699D-09 / 9,13,13,13, 0.817860D-10 / 10,13,13,13, -.250697D-09 / 11,13,13,13, -.359423D-09 / 12,13,13,13, 0.260434D-09 / 13,13,13,13, 0.578502D-09 / 1, 1,14,14, 0.593361D-10 / 1, 2,14,14, -.171638D-10 / 2, 2,14,14, 0.122032D-09 / 1, 3,14,14, 0.904388D-10 / 2, 3,14,14, -.184967D-09 / 3, 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9,14,14, 0.602805D-09 / 1,10,14,14, -.218782D-10 / 2,10,14,14, 0.201339D-09 / 3,10,14,14, -.251899D-09 / 4,10,14,14, -.594908D-10 / 5,10,14,14, 0.461787D-09 / 6,10,14,14, -.131189D-09 / 7,10,14,14, -.880180D-09 / 8,10,14,14, -.853682D-10 / 9,10,14,14, -.730491D-09 / 10,10,14,14, 0.451466D-09 / 1,11,14,14, -.180923D-09 / 2,11,14,14, 0.264539D-09 / 3,11,14,14, -.165523D-09 / 4,11,14,14, -.849369D-10 / 5,11,14,14, 0.124734D-09 / 6,11,14,14, -.197710D-09 / 7,11,14,14, -.101316D-08 / 8,11,14,14, -.474080D-09 / 9,11,14,14, -.392111D-09 / 10,11,14,14, 0.578706D-09 / 11,11,14,14, 0.409258D-09 / 1,12,14,14, 0.571246D-10 / 2,12,14,14, 0.144791D-09 / 3,12,14,14, 0.336487D-10 / 4,12,14,14, 0.145814D-09 / 5,12,14,14, -.352546D-09 / 6,12,14,14, -.517600D-09 / 7,12,14,14, -.385213D-09 / 8,12,14,14, -.503620D-09 / 9,12,14,14, -.109998D-08 / 10,12,14,14, 0.373772D-09 / 11,12,14,14, 0.143125D-08 / 12,12,14,14, 0.187460D-08 / 1,13,14,14, -.658690D-10 / 2,13,14,14, -.912273D-10 / 3,13,14,14, -.568382D-09 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0.303204D-09 / 4, 5,15,15, -.617422D-09 / 5, 5,15,15, 0.178356D-09 / 1, 6,15,15, -.120170D-10 / 2, 6,15,15, 0.421061D-10 / 3, 6,15,15, 0.642246D-10 / 4, 6,15,15, 0.194335D-09 / 5, 6,15,15, 0.858921D-10 / 6, 6,15,15, 0.927903D-10 / 1, 7,15,15, 0.978727D-10 / 2, 7,15,15, -.143973D-09 / 3, 7,15,15, 0.893683D-10 / 4, 7,15,15, -.264325D-09 / 5, 7,15,15, -.181255D-09 / 6, 7,15,15, -.232832D-09 / 7, 7,15,15, 0.202803D-09 / 1, 8,15,15, 0.115949D-09 / 2, 8,15,15, -.777676D-10 / 3, 8,15,15, 0.408062D-10 / 4, 8,15,15, -.440216D-10 / 5, 8,15,15, 0.335512D-09 / 6, 8,15,15, 0.242442D-10 / 7, 8,15,15, -.115438D-09 / 8, 8,15,15, 0.151272D-09 / 1, 9,15,15, -.429594D-09 / 2, 9,15,15, 0.146351D-09 / 3, 9,15,15, 0.100116D-09 / 4, 9,15,15, 0.246542D-10 / 5, 9,15,15, -.381148D-10 / 6, 9,15,15, 0.622899D-09 / 7, 9,15,15, -.710960D-09 / 8, 9,15,15, -.254906D-09 / 9, 9,15,15, 0.117230D-08 / 1,10,15,15, 0.402812D-09 / 2,10,15,15, -.168779D-09 / 3,10,15,15, -.104181D-09 / 4,10,15,15, 0.536712D-10 / 5,10,15,15, 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0.574929D-01 / 14,25, 2, 0.673087D-01 / 14,25, 3, 0.378611D-02 / 14,25, 4, 0.707105D-01 / 14,25, 5, 0.139494D+00 / 14,25, 6, -.510443D-01 / 14,25, 7, -.230052D+00 / 14,25, 8, 0.970652D-01 / 14,25, 9, 0.119126D+00 / 14,25,10, -.382659D-01 / 14,25,11, 0.219515D+00 / 14,25,12, 0.199956D-01 / 14,25,13, 0.572634D-02 / 15,25, 1, -.165259D-02 / 15,25, 2, -.730738D-01 / 15,25, 3, 0.177180D+00 / 15,25, 4, -.149529D+00 / 15,25, 5, 0.495517D-01 / 15,25, 6, 0.133995D+00 / 15,25, 7, -.246565D+00 / 15,25, 8, 0.290692D-01 / 15,25, 9, 0.389057D+00 / 15,25,10, -.254656D-01 / 15,25,11, -.128992D+00 / 15,25,12, 0.902859D-01 / 15,25,13, -.147294D+00 / 15,25,14, 0.251357D+00 / 16,25, 1, 0.867578D-01 / 16,25, 2, 0.179544D-01 / 16,25, 3, -.316459D-01 / 16,25, 4, 0.128310D+00 / 16,25, 5, 0.111851D+00 / 16,25, 6, 0.662907D-02 / 16,25, 7, -.547864D-01 / 16,25, 8, -.938679D-01 / 16,25, 9, 0.147263D+00 / 16,25,10, -.948722D-01 / 16,25,11, 0.189613D+00 / 16,25,12, 0.409836D-01 / 16,25,13, -.357910D-01 / 16,25,14, 0.213199D-01 / 16,25,15, -.150000D+00 / 17,25, 1, 0.552844D-01 / 17,25, 2, -.101063D-01 / 17,25, 3, -.172239D-02 / 17,25, 4, 0.397799D-01 / 17,25, 5, -.281788D-01 / 17,25, 6, -.779742D-01 / 17,25, 7, -.117907D-01 / 17,25, 8, 0.291487D-01 / 17,25, 9, -.208662D+00 / 17,25,10, 0.392181D-01 / 17,25,11, 0.199571D+00 / 17,25,12, 0.341097D+00 / 17,25,13, -.588167D-01 / 17,25,14, 0.558222D+00 / 17,25,15, 0.905146D-01 / 17,25,16, 0.390055D-01 / 18,25, 1, 0.169209D-01 / 18,25, 2, -.363675D-01 / 18,25, 3, 0.571570D-02 / 18,25, 4, -.118953D-01 / 18,25, 5, 0.910696D-01 / 18,25, 6, 0.222215D-01 / 18,25, 7, -.796418D-01 / 18,25, 8, 0.101588D+00 / 18,25, 9, 0.771390D-01 / 18,25,10, 0.127859D-01 / 18,25,11, 0.158660D-01 / 18,25,12, -.211288D+00 / 18,25,13, 0.765809D-01 / 18,25,14, 0.217214D-01 / 18,25,15, 0.461008D+00 / 18,25,16, 0.473859D+00 / 18,25,17, -.574774D-01 / 19,25, 1, -.916475D-01 / 19,25, 2, -.291648D+00 / 19,25, 3, -.230718D-01 / 19,25, 4, 0.872578D-01 / 19,25, 6, -.818332D-01 / 19,25, 7, -.346859D+00 / 19,25, 8, -.264247D+00 / 19,25, 9, -.202516D+00 / 19,25,10, -.213877D+00 / 19,25,11, -.136910D+00 / 19,25,12, -.481220D-01 / 19,25,13, 0.106642D+00 / 19,25,14, 0.317709D-01 / 19,25,15, -.614010D-02 / 19,25,16, -.729193D-02 / 19,25,18, -.567982D-02 / 20,25, 1, 0.389098D-01 / 20,25, 2, -.161937D-01 / 20,25, 3, -.816422D-02 / 20,25, 4, 0.832388D-02 / 20,25, 5, 0.114617D-01 / 20,25, 6, -.381965D-01 / 20,25, 7, 0.856129D-02 / 20,25, 8, 0.385779D-01 / 20,25,10, -.505717D-01 / 20,25,11, 0.125211D-01 / 20,25,12, 0.172293D+00 / 20,25,13, 0.111449D+00 / 20,25,14, -.709862D-01 / 20,25,15, -.893565D-01 / 20,25,16, 0.201549D+00 / 20,25,17, 0.134741D-01 / 21,25, 1, -.616220D-01 / 21,25, 2, 0.421097D-01 / 21,25, 3, 0.257216D-01 / 21,25, 4, -.187574D-01 / 21,25, 5, -.111928D-01 / 21,25, 6, 0.741997D-01 / 21,25, 7, -.136508D+00 / 21,25, 8, -.203560D+00 / 21,25, 9, 0.280953D-01 / 21,25,10, 0.118799D+00 / 21,25,11, 0.468326D-01 / 21,25,12, -.279455D+00 / 21,25,13, -.556482D+00 / 21,25,14, -.217055D+00 / 21,25,15, 0.988494D-01 / 21,25,16, -.302503D+00 / 21,25,17, -.452983D-01 / 21,25,18, -.428003D-01 / 21,25,19, 0.183872D-02 / 21,25,20, 0.211414D-02 / 22,25, 1, 0.489202D-01 / 22,25, 2, -.108505D-01 / 22,25, 3, -.273434D-01 / 22,25, 4, -.755745D-02 / 22,25, 5, -.169539D-01 / 22,25, 6, -.947911D-01 / 22,25, 7, -.100232D+00 / 22,25, 8, -.560434D-01 / 22,25, 9, -.222119D-01 / 22,25,10, -.278562D-01 / 22,25,11, 0.105156D+00 / 22,25,12, 0.304973D+00 / 22,25,13, -.140828D+00 / 22,25,14, -.509373D+00 / 22,25,15, -.747187D-01 / 22,25,16, 0.608262D+00 / 22,25,17, 0.260689D-01 / 22,25,18, 0.947993D-01 / 22,25,19, 0.109397D-02 / 22,25,20, 0.730851D-02 / 22,25,21, -.397995D-02 / 23,25, 1, -.164066D-01 / 23,25, 2, 0.682395D-02 / 23,25, 3, 0.248474D-01 / 23,25, 4, -.694611D-02 / 23,25, 5, -.435033D-01 / 23,25, 6, 0.103148D-01 / 23,25, 7, -.714577D-01 / 23,25, 8, -.158060D+00 / 23,25, 9, -.112466D-01 / 23,25,10, 0.422912D-01 / 23,25,11, 0.531352D-01 / 23,25,12, -.482896D-01 / 23,25,13, -.393601D+00 / 23,25,14, -.231441D+00 / 23,25,15, 0.575745D-01 / 23,25,16, -.133295D-02 / 23,25,17, 0.488258D-01 / 23,25,19, 0.237230D-02 / 23,25,20, 0.193699D-02 / 23,25,21, -.131171D-02 / 23,25,22, -.374495D-02 / 24,25, 1, -.185973D+00 / 24,25, 2, -.101306D+00 / 24,25, 3, 0.255000D-01 / 24,25, 4, -.458218D+00 / 24,25, 5, -.452627D-02 / 24,25, 6, 0.163311D-01 / 24,25, 7, -.248413D-01 / 24,25, 8, -.625942D-01 / 24,25, 9, 0.246001D+00 / 24,25,10, -.217295D+00 / 24,25,11, 0.137060D+00 / 24,25,12, 0.402309D+00 / 24,25,13, 0.151154D+00 / 24,25,14, -.196367D+00 / 24,25,15, 0.424916D+00 / 24,25,16, -.289495D+00 / 24,25,17, -.709547D-01 / 24,25,18, 0.136516D-01 / 24,25,19, 0.109973D-02 / 24,25,20, -.112740D-02 / 24,25,21, -.457944D-02 / 24,25,22, 0.676898D-02 / 24,25,23, -.171449D-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) -1.12333 -0.83445 -0.91424 -0.38253 0.46275 -1.62596 Q( 2) -0.59714 -0.37210 -1.35386 -0.00014 0.49425 0.80648 Q( 3) 1.76054 0.50021 1.17014 0.45887 0.00961 2.45692 Q( 4) 2.21667 -0.83645 1.16729 0.05608 0.58564 0.23405 Q( 5) 2.45123 0.31453 2.48861 0.29151 -0.18495 0.63917 Q( 6) -2.60095 0.29098 -1.57396 -0.33364 -1.28245 -1.14486 Q( 7) 0.15331 -0.03954 -0.27715 -0.85159 1.07726 0.60507 Q( 8) 0.31823 0.01307 0.58335 0.02922 1.30266 -0.25589 Q( 9) 2.23572 -0.01941 -1.23373 0.27004 0.06579 1.87944 Q( 10) -1.94111 -0.86201 1.52105 1.89286 1.02440 -0.97352 Q( 11) 0.17910 1.32199 0.24003 0.63777 0.33793 1.98314 Q( 12) 3.30100 0.85426 0.81227 -2.13805 0.84325 1.29972 Q( 13) -0.98701 -0.13341 0.54719 0.19164 -2.12938 -0.91326 Q( 14) 5.12025 -0.98079 0.62379 2.18464 1.53362 3.04250 Q( 15) -0.37957 -0.81718 4.70633 -1.21389 -1.25570 -0.80095 Q( 16) -2.08198 -0.73872 2.84009 -0.84227 0.35454 0.65327 Q( 17) -5.16797 3.37219 -5.19963 2.27897 -0.77001 -9.07853 Q( 18) 1.97303 -3.56775 0.41007 0.54698 0.16780 2.70964 Q( 19) 6.88914 3.83398 9.28047 1.18702 -2.03754 14.47057 Q( 20) 1.49126 -7.20026 -3.53736 0.46395 -1.86526 -0.96910 Q( 21) 1.09406 -1.55158 -3.24128 -0.36443 -0.71721 -4.28881 Q( 22) 0.88817 0.22521 -13.35865 1.40969 -0.14120 -15.64659 Q( 23) 1.27135 -0.32790 -7.04522 0.03673 0.34594 -2.74675 Q( 24) -2.95391 -3.00037 13.56457 1.72352 0.56847 9.99276 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00228 -0.00075 -0.00045 Q( 2) -0.00044 0.00015 0.00010 Q( 3) -0.00023 0.00013 0.00007 Q( 4) -0.00034 0.00017 0.00009 Q( 5) 0.00048 -0.00019 -0.00014 Q( 6) 0.00007 0.00011 0.00008 Q( 7) -0.00144 0.00009 -0.00008 Q( 8) -0.00027 0.00007 -0.00002 Q( 9) 0.00118 0.00012 0.00014 Q( 10) 0.00063 -0.00003 0.00004 Q( 11) 0.00097 -0.00005 0.00007 Q( 12) 0.00106 -0.00015 -0.00012 Q( 13) 0.00022 0.00008 0.00005 Q( 14) 0.00157 0.00015 0.00009 Q( 15) 0.00065 0.00018 0.00022 Q( 16) 0.00090 0.00008 0.00012 Q( 17) 0.00137 0.00011 0.00011 Q( 18) -0.00048 0.00031 0.00029 Q( 19) 0.00030 0.00054 0.00041 Q( 20) -0.00121 0.00041 0.00028 Q( 21) -0.00366 0.00157 0.00088 Q( 22) 0.00054 -0.00003 0.00005 Q( 23) 0.00154 -0.00041 -0.00056 Q( 24) -0.00298 0.00065 0.00035 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 68.42498 -22.53584 -13.54636 Q( 2) -13.30575 4.42373 3.04407 Q( 3) -6.94093 3.75065 2.17965 Q( 4) -10.31276 5.00737 2.83256 Q( 5) 14.32274 -5.59103 -4.21290 Q( 6) 1.95384 3.25280 2.30874 Q( 7) -43.11241 2.65655 -2.41956 Q( 8) -8.01341 2.02347 -0.71282 Q( 9) 35.48986 3.46374 4.24126 Q( 10) 18.81246 -0.98280 1.12248 Q( 11) 29.18283 -1.62748 2.11026 Q( 12) 31.67778 -4.45792 -3.52600 Q( 13) 6.69046 2.39144 1.48000 Q( 14) 47.11358 4.49983 2.79330 Q( 15) 19.46914 5.50907 6.55543 Q( 16) 27.02190 2.48320 3.45898 Q( 17) 40.96056 3.15157 3.34885 Q( 18) -14.38275 9.25859 8.59866 Q( 19) 9.11198 16.04958 12.42797 Q( 20) -36.13443 12.20731 8.26173 Q( 21) -109.78595 47.02604 26.37705 Q( 22) 16.31465 -0.95605 1.61259 Q( 23) 46.22468 -12.28011 -16.80005 Q( 24) -89.24216 19.46691 10.44972 ================================================== 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 -0.5183570217D-05 -0.1553995257D+00 TauP bbaa 0.5089206181D-06 0.1525705630D-01 TauP bbbb -0.6047432568D-06 -0.1812974674D-01 TauP ccaa 0.4855987921D-06 0.1455788555D-01 TauP ccbb -0.3429163538D-06 -0.1028037366D-01 TauP cccc -0.2086404218D-06 -0.6254882490D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538237 | [2B-A-C]/[A-C] Delta : 0.0544730881 | [B-C]/[A-C] Sigma : 35.7144845571 | [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 : 0.1016729598D-06 0.3048078654D-02 DELTA K : 0.1662139238D-05 0.4982968077D-01 DELTA JK : -0.4679196436D-06 -0.1402787801D-01 delta J : 0.2475642719D-07 0.7421790158D-03 delta K : 0.2570419185D-06 0.7705922855D-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 0.404970483 0.404970451 12140.70870 b 0.112688113 0.112688698 3378.32218 c 0.095849329 0.095848776 2873.47400 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768699199D-07 0.2928582344D-02 DJK -0.4440038365D-06 -0.1331090015D-01 DK 0.1642209399D-05 0.4923219922D-01 dJ 0.2475642719D-07 0.7421790158D-03 R5 0.1383582772D-07 0.4147876801D-03 R6 -0.1992983921D-08 -0.5974815485D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9807439301D-07 0.2940196335D-02 D JK : -0.4463282426D-06 -0.1338058409D-01 D K : 0.1644146404D-05 0.4929026918D-01 d 1 : -0.2475642719D-07 -0.7421790158D-03 d 2 : -0.1799283412D-08 -0.5394115966D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404970483 0.404970469 12140.70924 b 0.112688113 0.112688177 3378.30656 c 0.095849329 0.095849282 2873.48920 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1511858142D-06 0.4532436686D-02 DJK -0.5568319375D-06 -0.1669340152D-01 DK 0.1701538678D-05 0.5101084625D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768699199D-07 0.2928582344D-02 DJK -0.4440038365D-06 -0.1331090015D-01 DK 0.1642209399D-05 0.4923219922D-01 dJ 0.2475642719D-07 0.7421790158D-03 R5 0.1383582772D-07 0.4147876801D-03 R6 -0.1992983921D-08 -0.5974815485D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.4049705 A00= 0.4036105 A0= 0.4036105 Be= 0.1126881 B00= 0.1110505 B0= 0.1110505 Ce= 0.0958493 C00= 0.0948155 C0= 0.0948155 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 12140.710 A00= 12099.939 A0= 12099.939 Be= 3378.305 B00= 3329.209 B0= 3329.211 Ce= 2873.491 C00= 2842.498 C0= 2842.496 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3695228576D-10 0.1107801658D+01 Phi aab -0.8392474368D-11 -0.2516000520D+00 Phi aac -0.1042881362D-10 -0.3126479670D+00 Phi abb 0.2178150909D-11 0.6529932149D-01 Phi abc 0.1034380073D-11 0.3100993445D-01 Phi acc 0.1013312767D-11 0.3037835252D-01 Phi bbb -0.1424108504D-12 -0.4269369890D-02 Phi bbc -0.1854119541D-12 -0.5558510548D-02 Phi bcc -0.1091080507D-12 -0.3270977072D-02 Phi ccc -0.3575251122D-13 -0.1071833322D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538237 | [2B-A-C]/[A-C] Delta : 0.0544730881 | [B-C]/[A-C] Sigma : 35.7144845571 | [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 : -0.8908168083D-13 -0.2670601606D-02 Phi K : 0.6048134420D-10 0.1813185084D+01 Phi JK : 0.3750532545D-11 0.1124381371D+00 Phi KJ : -0.2719050931D-10 -0.8151509619D+00 phi j : -0.2666458480D-13 -0.7993841419D-03 phi k : 0.1581492133D-10 0.4741194139D+00 phi jk : -0.1228769520D-11 -0.3683758346D-01 rho : 0.1937005097D-09 mu : 0.1111206168D-13 nu : 0.8126889106D-15 lambda : 0.6192382582D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.9868343371D-13 -0.2958454916D-02 H K : 0.5844047315D-10 0.1752001309D+01 H JK : 0.2933484039D-11 0.8794363906D-01 H KJ : -0.2432298799D-10 -0.7291848356D+00 h 1 : -0.2819523414D-13 -0.8452718548D-03 h 2 : 0.4800876441D-14 0.1439266549D-03 h 3 : 0.1530649342D-14 0.4588771287D-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 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512511 11 0.045925 0.046090 0.573236 12 0.048719 0.048971 0.645118 13 0.050865 0.051203 0.703194 14 0.056002 0.056631 0.852389 15 0.056506 0.057172 0.867828 16 0.063650 0.064990 1.101107 17 0.066714 0.068451 1.209681 18 0.079363 0.083553 1.711880 19 0.092834 0.101329 2.342368 20 0.128552 0.158513 4.491527 21 0.154208 0.209491 6.463215 22 0.222093 0.386674 13.406221 23 0.364581 0.963008 36.126510 24 0.468795 1.561122 59.731287 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.033131 0.076488 2 -0.001187 0.001992 3 0.011921 0.002052 4 0.007609 0.004626 5 0.015155 0.003934 6 0.046989 0.169773 7 0.003873 0.003912 8 0.003066 0.006974 9 0.018268 0.021573 10 -0.018413 -0.027550 11 0.013179 0.018205 12 0.013248 0.011886 13 -0.010820 -0.008607 14 0.007569 -0.017358 15 0.009300 0.004648 16 -0.015924 -0.037434 17 -0.051084 -0.050813 18 0.001392 -0.005729 19 0.064781 0.054620 20 -0.005233 -0.006397 21 0.051924 0.145391 22 -0.047754 -0.086824 23 -0.251327 -0.741838 24 0.102492 0.025122 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040855 0.046942 Y(1) (Angs) 0.034550 0.043135 Z(1) (Angs) 0.037283 0.048346 X(2) (Angs) 0.036590 0.039042 Y(2) (Angs) 0.046160 0.062901 Z(2) (Angs) 0.037405 0.048084 X(3) (Angs) 0.035517 0.056755 Y(3) (Angs) 0.019119 0.030795 Z(3) (Angs) 0.012348 0.017735 X(4) (Angs) 0.223821 0.338625 Y(4) (Angs) 0.180971 0.274177 Z(4) (Angs) 0.188933 0.300422 X(5) (Angs) 0.116091 0.118640 Y(5) (Angs) 0.094422 0.098423 Z(5) (Angs) 0.136990 0.168854 X(6) (Angs) 0.125290 0.134731 Y(6) (Angs) 0.145981 0.180012 Z(6) (Angs) 0.080168 0.086872 X(7) (Angs) 0.059062 0.097931 Y(7) (Angs) 0.028157 0.036742 Z(7) (Angs) 0.027060 0.040469 X(8) (Angs) 0.172792 0.250851 Y(8) (Angs) 0.101782 0.113530 Z(8) (Angs) 0.185961 0.236892 X(9) (Angs) 0.140703 0.166571 Y(9) (Angs) 0.129240 0.160354 Z(9) (Angs) 0.080054 0.084485 X(10) (Angs) 0.102366 0.106825 Y(10) (Angs) 0.099040 0.102523 Z(10) (Angs) 0.144760 0.187473 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -1.282405 -1.284640 -1.281418 Y(1) (Angs) 0.519386 0.517598 0.513744 Z(1) (Angs) -0.313621 -0.320403 -0.323689 X(2) (Angs) 0.050731 0.049361 0.046964 Y(2) (Angs) 0.928464 0.927055 0.920818 Z(2) (Angs) 0.299192 0.308577 0.319341 X(3) (Angs) 1.424607 1.433159 1.432886 Y(3) (Angs) -0.241519 -0.241997 -0.245153 Z(3) (Angs) -0.086569 -0.089812 -0.094563 X(4) (Angs) 1.205707 1.295843 1.481667 Y(4) (Angs) -1.093703 -1.041590 -0.889105 Z(4) (Angs) 0.928181 0.952986 1.031144 X(5) (Angs) 0.367573 0.363067 0.350923 Y(5) (Angs) 1.892194 1.904185 1.908816 Z(5) (Angs) -0.104018 -0.078284 -0.039673 X(6) (Angs) -0.024873 -0.035191 -0.046473 Y(6) (Angs) 1.022808 1.003951 0.966181 Z(6) (Angs) 1.381693 1.396645 1.405944 X(7) (Angs) -1.744368 -1.761335 -1.772367 Y(7) (Angs) -0.740987 -0.740242 -0.734277 Z(7) (Angs) 0.146572 0.147847 0.142198 X(8) (Angs) -1.137069 -1.177880 -1.190479 Y(8) (Angs) -1.413609 -1.418503 -1.404578 Z(8) (Angs) -0.186676 -0.164928 -0.121985 X(9) (Angs) -1.208786 -1.198650 -1.184662 Y(9) (Angs) 0.531587 0.520128 0.510239 Z(9) (Angs) -1.407498 -1.420212 -1.418709 X(10) (Angs) -2.046815 -2.050563 -2.040457 Y(10) (Angs) 1.243340 1.255826 1.258065 Z(10) (Angs) -0.019775 -0.042653 -0.061825 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214783 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489903 1.765555 7 O 1.419058 2.456163 3.216555 3.072176 3.384780 8 H 1.942603 2.670626 2.818865 2.614162 3.633059 9 H 1.096420 2.157935 3.045867 3.731855 2.456668 10 H 1.093059 2.144897 3.776246 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103690 0.965550 0.000000 9 H 3.069615 2.078804 2.297682 0.000000 10 H 2.470020 2.014125 2.813339 1.770497 0.000000 Interatomic angles: C1-C2-S3=113.4056 C1-C2-H4=107.3871 C1-S3-H4= 94.3331 C2-S3-H4= 97.0654 C1-C2-H5=110.0301 C1-H5-S3= 76.6996 S3-C2-H5=105.4515 H4-C2-H5=134.2189 H4-S3-H5=120.1146 C1-C2-H6=111.2444 C1-H6-S3= 75.6334 S3-C2-H6=108.3216 C1-H6-H4= 86.9567 H4-C2-H6= 81.1819 H4-S3-H6= 77.0236 C1-H5-H6= 66.3139 H5-C2-H6=108.1044 S3-H5-H6= 69.5907 H4-H6-H5= 98.9426 C2-C1-O7=113.1403 S3-C1-O7= 92.6778 S3-C2-O7= 95.7506 H4-C2-O7= 78.2492 H5-C1-O7=141.529 H5-C2-O7=142.1118 H6-C1-O7= 98.1259 H6-C2-O7= 94.0081 S3-H6-O7= 76.5482 H4-H6-O7= 71.4982 H5-H6-O7= 94.3994 C2-C1-H8=100.1058 C1-H8-S3= 69.9137 S3-C2-H8= 74.7564 C1-H8-H4= 88.4613 C2-H4-H8= 64.0419 S3-H4-H8= 84.347 H5-C1-H8=124.7376 H5-C2-H8=146.7293 H5-S3-H8= 88.219 H6-C1-H8= 97.8416 H6-C2-H8=103.0555 H6-S3-H8= 72.2083 H6-H4-H8= 74.8575 C1-O7-H8=107.5802 C2-O7-H8= 92.0204 S3-H8-O7=105.6445 H4-H8-O7=109.3436 H6-O7-H8=102.0119 C2-C1-H9=109.8544 S3-C1-H9= 91.0812 S3-C2-H9= 98.7782 H4-C2-H9=109.3606 H5-C1-H9= 92.207 H5-C2-H9= 92.2721 S3-H5-H9= 78.0214 H6-C1-H9=137.5567 H6-C2-H9=139.5896 H6-H5-H9= 91.7845 O7-C1-H9=110.8109 C2-H9-O7= 70.8349 H5-H9-O7= 96.1831 H6-O7-H9= 77.4365 H8-C1-H9= 94.0856 C2-H9-H8= 73.5762 S3-H8-H9= 72.2551 H4-H8-H9= 98.6829 H5-H9-H8= 99.6096 H8-O7-H9= 90.3658 C2-C1-H10=109.0285 S3-C1-H10=145.9002 S3-C2-H10=142.1922 H4-C2-H10=129.0557 H5-C1-H10= 95.0089 H5-C2-H10= 95.6992 S3-H5-H10=101.2899 H6-C1-H10= 92.3837 H6-C2-H10= 93.8531 S3-H6-H10=101.1116 H4-H6-H10=112.1555 H5-H6-H10= 70.1556 O7-C1-H10=105.8676 C2-H10-O7= 72.3164 H5-H10-O7= 96.5112 H6-H10-O7= 75.0637 H8-C1-H10=133.9314 H8-C2-H10= 70.5333 S3-H8-H10= 84.2073 H4-H8-H10= 98.5647 H5-H10-H8= 86.0354 H6-H10-H8= 71.617 H8-O7-H10=138.7863 H9-C1-H10=107.9262 C2-H10-H9= 66.0878 H5-H9-H10= 70.4392 H6-H10-H9= 91.2243 O7-H10-H9= 66.2716 H8-H9-H10= 86.4828 Dihedral angles: H4-S3-C2-C1= -86.35 H5-C2-S3-C1=-120.46 H4-S3-H5-C1= -66.2 H5-C2-S3-H4= 153.19 H6-C2-S3-C1= 124. H4-S3-H6-C1=-108.08 H6-C2-S3-H4= 37.65 H6-C2-H5-C1=-121.67 H6-H5-S3-C1= 69.36 H6-C2-H5-S3= 115.69 H4-H6-H5-C1= 82.49 H6-H5-S3-H4= 3.16 O7-C1-C2-S3= 61. O7-C1-C2-H4= 25.71 O7-C1-S3-H4= -29.71 O7-C2-S3-H4= -58.51 O7-C1-C2-H5= 178.83 O7-C1-H5-S3= 38.53 O7-C2-H5-S3=-121.63 O7-C1-C2-H6= -61.39 O7-C1-H6-S3= 87.78 O7-C2-H6-S3= 97.41 O7-C1-H6-H4= 57.75 O7-C2-H6-H4= 77.44 O7-H6-S3-H4= -76.49 O7-C1-H5-H6= -34.75 O7-C2-H6-H5=-148.79 O7-H6-H5-S3= -73.43 H8-C1-C2-S3= 34.72 H8-C1-C2-H4= -0.58 S3-H4-H8-C1= -47.57 H8-H4-S3-C2= 60.36 H8-C1-C2-H5= 152.54 H8-C1-H5-S3= 6.73 H8-C2-H5-S3= -85.64 H5-C1-H8-H4= 15.99 H8-H4-C2-H5=-143.19 H8-H4-S3-H5= 73.68 H8-C1-C2-H6= -87.68 H8-C1-H6-S3= 59.21 H8-C2-H6-S3= 78.02 H8-C1-H6-H4= 29.19 H8-H4-C2-H6= 110.09 H8-H4-S3-H6= 75.9 H8-C1-H5-H6= -66.55 H8-C2-H6-H5=-168.18 H8-S3-H5-H6= 65.55 H8-H4-H6-H5= -86.46 H8-O7-C1-C2= -66.95 S3-H8-O7-C1= 36.8 H8-O7-C2-S3= -7.59 H4-H8-O7-C1= 66.26 H8-O7-C2-H4= -36.36 O7-H8-H4-S3= -87.19 H8-O7-C1-H5= -66.06 H8-O7-C2-H5= 116.84 O7-H8-S3-H5= -21.99 H8-O7-C1-H6= -91.46 H8-O7-C2-H6=-116.48 H8-O7-H6-S3= 18.57 O7-H8-H4-H6= -15.1 H8-O7-H6-H5= 83.93 H9-C1-C2-S3= -63.41 H9-C1-C2-H4= -98.7 H9-C1-S3-H4=-140.6 H9-C2-S3-H4=-111.97 H9-C1-C2-H5= 54.42 H9-C1-H5-S3= -89.78 H9-C2-H5-S3= -99.75 H9-H5-S3-H4= -93.32 H9-C1-C2-H6= 174.2 H9-C1-H6-S3= -45.69 H9-C2-H6-S3= 129.56 H9-C1-H6-H4= -75.72 H9-C2-H6-H4= 109.59 H9-C1-H5-H6=-163.07 H9-C2-H6-H5=-116.64 H9-H5-H6-S3= 76.52 H9-H5-H6-H4= 75.02 H9-C1-O7-C2= 123.89 O7-H9-C2-S3= 90.62 O7-H9-C2-H4= 57.72 O7-H9-C2-H5=-163.37 O7-H9-H5-S3= 64.59 H9-C1-O7-H6= 148.4 O7-H9-C2-H6= -41.61 H9-O7-H6-S3= -69.1 H9-O7-H6-H4=-101.71 O7-H9-H5-H6= -4.11 H9-C1-H8-C2= 111.01 H9-C1-H8-S3= 89.65 H8-H9-C2-S3= 64.66 H9-C1-H8-H4= 111.53 H8-H9-C2-H4= 31.76 H9-H8-H4-S3= -20.96 H8-H9-C2-H5= 170.67 H8-H9-H5-S3= 39.74 H5-H9-H8-H4= -23.43 H8-H9-C2-H6= -67.57 H9-H8-S3-H6= 75.19 H9-H8-H4-H6= 51.13 H8-H9-H5-H6= -28.96 H9-C1-O7-H8= 56.94 H8-O7-H9-C2= -92.19 H9-O7-H8-S3= 61.2 H9-O7-H8-H4= 90.66 H8-O7-H9-H5= -99.53 H10-C1-C2-S3= 178.51 H10-C1-C2-H4= 143.22 H10-C1-S3-H4= 94.16 H10-C2-S3-H4= -85.19 H10-C1-C2-H5= -63.66 H10-C1-H5-S3= 162. H10-C2-H5-S3=-148.36 H10-H5-S3-H4= -58.31 H10-C1-C2-H6= 56.12 H10-C1-H6-S3=-165.82 H10-C2-H6-S3= 148.92 H10-C1-H6-H4= 164.15 H10-C2-H6-H4= 128.95 H10-H6-S3-H4=-114.41 H10-C1-H5-H6= 88.72 H10-C2-H6-H5= -97.28 H10-H6-H5-S3=-111.92 H10-C1-O7-C2=-119.35 O7-H10-C2-S3= 34.87 O7-H10-C2-H4= -10.29 O7-H10-C2-H5= 159.3 O7-H10-H5-S3= 3.74 H10-C1-O7-H6= -94.83 O7-H10-C2-H6= -92.06 O7-H10-H6-S3= 57.82 O7-H10-H6-H4= 26.7 O7-H10-H6-H5= 118.51 H10-C1-H8-C2=-129.17 H10-C1-H8-S3=-150.53 H10-C2-H8-S3= 164.76 H10-C1-H8-H4=-128.65 H10-C2-H4-H8= 22.28 H10-H8-H4-S3= -60.33 H8-H10-H5-S3= -4.09 H5-H10-H8-H4= 27.87 H8-H10-H6-S3= 44.66 H10-H6-H4-H8= -14.34 H8-H10-H6-H5= 105.34 H10-C1-O7-H8= 173.71 H8-O7-H10-C2= -45.82 H10-O7-H8-S3= 41.78 H10-O7-H8-H4= 71.24 H8-O7-H10-H5= -36.93 H8-O7-H10-H6= -72.89 H10-C1-H9-C2= 118.76 H9-H10-C2-S3= -36.43 H9-H10-C2-H4= -81.59 H10-C1-H9-H5= 95.99 H9-H10-C2-H5= 88. H10-H9-H5-S3= 122.49 H9-H10-C2-H6=-163.35 H9-H10-H6-S3= -7.2 H9-H10-H6-H4= -38.32 H10-H9-H5-H6= 53.79 H10-C1-H9-O7=-115.49 H9-H10-O7-C2= 71.06 O7-H10-H9-H5=-108.29 H9-H10-O7-H6= 98.13 H10-C1-H9-H8=-138.95 H8-H9-H10-C2= 73.53 H10-H9-H8-S3=-103.16 H10-H9-H8-H4= -92.9 H8-H9-H10-H6= 66.29 H9-H10-O7-H8= 25.24 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530630 0.000000 3 S 2.831357 1.854802 0.000000 4 H 3.272839 2.417549 1.321224 0.000000 5 H 2.167068 1.096748 2.398192 3.257480 0.000000 6 H 2.178513 1.094054 2.432692 2.480467 1.773259 7 O 1.424310 2.466644 3.241839 3.175751 3.399590 8 H 1.945265 2.689232 2.864844 2.740638 3.663643 9 H 1.103168 2.170675 3.045852 3.780678 2.480997 10 H 1.099438 2.154329 3.792363 4.179456 2.499451 6 7 8 9 10 6 H 0.000000 7 O 2.753412 0.000000 8 H 3.100408 0.947779 0.000000 9 H 3.085840 2.089008 2.309645 0.000000 10 H 2.489326 2.025890 2.815770 1.778954 0.000000 Interatomic angles: C1-C2-S3=113.1632 C1-C2-H4=109.9415 C1-S3-H4= 97.2892 C2-S3-H4= 97.7227 C1-C2-H5=110.0398 C1-H5-S3= 76.4746 S3-C2-H5=105.8059 H4-C2-H5=132.2251 H4-S3-H5=119.4344 C1-C2-H6=111.108 C1-H6-S3= 75.5365 S3-C2-H6=108.3952 C1-H6-H4= 89.0077 H4-C2-H6= 80.3275 H4-S3-H6= 76.406 C1-H5-H6= 66.255 H5-C2-H6=108.0768 S3-H5-H6= 69.5058 H4-H6-H5= 98.5904 C2-C1-O7=113.1312 S3-C1-O7= 93.3 S3-C2-O7= 96.179 H4-C2-O7= 81.1081 H5-C1-O7=141.5181 H5-C2-O7=142.1108 H6-C1-O7= 97.4692 H6-C2-O7= 93.1862 S3-H6-O7= 77.1044 H4-H6-O7= 74.5076 H5-H6-O7= 94.8846 C2-C1-H8=100.6946 S3-C1-H8= 70.9614 S3-C2-H8= 75.6948 C1-H8-H4= 86.862 H4-C2-H8= 64.658 S3-H4-H8= 81.6682 H5-C1-H8=125.8858 H5-C2-H8=147.7256 H5-S3-H8= 87.7629 H6-C1-H8= 97.3382 H6-C2-H8=101.604 H6-S3-H8= 71.1094 H6-H4-H8= 72.6641 C1-O7-H8=108.5097 C2-O7-H8= 93.057 S3-H8-O7=104.9824 H4-H8-O7=108.8213 H6-O7-H8=102.5372 C2-C1-H9=109.9457 S3-C1-H9= 90.4004 S3-C2-H9= 98.0318 H4-C2-H9=110.8593 H5-C1-H9= 92.9034 H5-C2-H9= 92.8972 S3-H5-H9= 77.2342 H6-C1-H9=137.7789 H6-C2-H9=139.5361 H6-H5-H9= 91.4497 O7-C1-H9=110.8467 C2-H9-O7= 70.7403 H5-H9-O7= 95.7467 H6-O7-H9= 77.8418 H8-C1-H9= 94.4556 C2-H9-H8= 73.6995 S3-H8-H9= 71.2006 H4-H8-H9= 96.5676 H5-H9-H8= 99.7077 H8-O7-H9= 91.045 C2-C1-H10=108.8882 S3-C1-H10=145.9217 S3-C2-H10=142.0354 H4-C2-H10=132.0907 H5-C1-H10= 94.1194 H5-C2-H10= 94.8954 S3-H5-H10=101.4676 H6-C1-H10= 92.8965 H6-C2-H10= 94.3636 S3-H6-H10=100.7894 H4-H6-H10=114.4856 H5-H6-H10= 69.4851 O7-C1-H10=106.0674 C2-H10-O7= 72.2506 H5-H10-O7= 96.8378 H6-H10-O7= 74.3568 H8-C1-H10=133.3409 H8-C2-H10= 70.097 S3-H8-H10= 83.759 H4-H8-H10= 97.5511 H5-H10-H8= 86.9313 H6-H10-H8= 71.2215 H8-O7-H10=139.6367 H9-C1-H10=107.7355 C2-H10-H9= 66.1931 H5-H9-H10= 69.6286 H6-H10-H9= 91.0415 O7-H10-H9= 66.2328 H8-H9-H10= 86.0185 Dihedral angles: H4-S3-C2-C1= -91.2 H5-C2-S3-C1=-120.56 H4-S3-H5-C1= -71.9 H5-C2-S3-H4= 148.24 H6-C2-S3-C1= 123.72 H4-S3-H6-C1=-113.06 H6-C2-S3-H4= 32.52 H6-C2-H5-C1=-121.49 H6-H5-S3-C1= 69.38 H6-C2-H5-S3= 115.94 H4-H6-H5-C1= 84.96 H6-H5-S3-H4= -2.52 O7-C1-C2-S3= 62.47 O7-C1-C2-H4= 27.3 O7-C1-S3-H4= -32.41 O7-C2-S3-H4= -62.93 O7-C1-C2-H5=-179.41 O7-C1-H5-S3= 41.04 O7-C2-H5-S3=-123.09 O7-C1-C2-H6= -59.75 O7-C1-H6-S3= 88.99 O7-C2-H6-S3= 97.59 O7-C1-H6-H4= 60.54 O7-C2-H6-H4= 80.41 O7-H6-S3-H4= -81.32 O7-C1-H5-H6= -32.25 O7-C2-H6-H5=-148.17 O7-H6-H5-S3= -73.85 H8-C1-C2-S3= 36.73 H8-C1-C2-H4= 1.56 S3-H4-H8-C1= -47.48 H8-C2-S3-H4= -65.18 H8-C1-C2-H5= 154.85 H8-C1-H5-S3= 9.14 H8-C2-H5-S3= -88.13 H5-C1-H8-H4= 13.15 H8-H4-S3-H5= 76.13 H8-C1-C2-H6= -85.49 H8-C1-H6-S3= 61.24 H8-C2-H6-S3= 78.61 H8-C1-H6-H4= 32.78 H8-C2-H6-H4= 61.43 H8-H4-S3-H6= 74.37 H8-C1-H5-H6= -64.15 H8-C2-H6-H5=-167.16 H8-S3-H5-H6= 64.36 H8-H4-H6-H5= -88.65 H8-O7-C1-C2= -67.47 H8-O7-C1-S3= -35.13 H8-O7-C2-S3= -6.21 H4-H8-O7-C1= 64.11 H8-O7-C2-H4= -35.42 O7-H8-H4-S3= -86.21 H8-O7-C1-H5= -67.92 H8-O7-C2-H5= 119.61 O7-H8-S3-H5= -20.08 H8-O7-C1-H6= -91.56 H8-O7-C2-H6=-115.11 H8-O7-H6-S3= 20.5 O7-H8-H4-H6= -12.12 H8-O7-H6-H5= 86. H9-C1-C2-S3= -62.05 H9-C1-C2-H4= -97.22 H9-C1-S3-H4=-143.32 H9-C2-S3-H4=-116.42 H9-C1-C2-H5= 56.07 H9-C1-H5-S3= -88.48 H9-C2-H5-S3= -99.19 H9-H5-S3-H4= -98.97 H9-C1-C2-H6= 175.73 H9-C1-H6-S3= -43.74 H9-C2-H6-S3= 128.08 H9-C1-H6-H4= -72.2 H9-C2-H6-H4= 110.9 H9-C1-H5-H6=-161.77 H9-C2-H6-H5=-117.68 H9-H5-H6-S3= 75.79 H9-H5-H6-H4= 76.97 H9-C1-O7-C2= 124.03 O7-H9-C2-S3= 91.72 O7-H9-C2-H4= 60.45 O7-H9-C2-H5=-161.87 O7-H9-H5-S3= 66.04 H9-C1-O7-H6= 148.12 O7-H9-C2-H6= -39.32 H9-O7-H6-S3= -67.85 H9-O7-H6-H4= -99.93 O7-H9-H5-H6= -2.56 H9-C1-H8-C2= 111.28 H9-C1-H8-S3= 88.88 H8-H9-C2-S3= 66.45 H9-C1-H8-H4= 109.99 H8-H9-C2-H4= 35.18 H9-H8-H4-S3= -20.71 H8-H9-C2-H5= 172.86 H8-H9-H5-S3= 41.92 H5-H9-H8-H4= -25.37 H8-H9-C2-H6= -64.59 H9-H8-S3-H6= 76.6 H9-H8-H4-H6= 53.38 H8-H9-H5-H6= -26.68 H9-C1-O7-H8= 56.56 H8-O7-H9-C2= -92.98 H9-O7-H8-S3= 60.32 H9-O7-H8-H4= 88.44 H8-O7-H9-H5=-100.92 H10-C1-C2-S3=-179.87 H10-C1-C2-H4= 144.96 H10-C1-S3-H4= 93.04 H10-C2-S3-H4= -91.3 H10-C1-C2-H5= -61.75 H10-C1-H5-S3= 163.49 H10-C2-H5-S3=-147.85 H10-H5-S3-H4= -64.59 H10-C1-C2-H6= 57.91 H10-C1-H6-S3=-164.39 H10-C2-H6-S3= 149.16 H10-C1-H6-H4= 167.16 H10-C2-H6-H4= 131.99 H10-H6-S3-H4=-120. H10-C1-H5-H6= 90.2 H10-C2-H6-H5= -96.6 H10-H6-H5-S3=-111.84 H10-C1-O7-C2=-119.3 O7-H10-C2-S3= 37.15 O7-H10-C2-H4= -9.7 O7-H10-C2-H5= 160.8 O7-H10-H5-S3= 5.45 H10-C1-O7-H6= -95.21 O7-H10-C2-H6= -90.6 O7-H10-H6-S3= 59.31 O7-H10-H6-H4= 29.79 O7-H10-H6-H5= 120.07 H10-C1-H8-C2=-129.14 H10-C1-H8-S3=-151.53 H10-C2-H8-S3= 163.26 H10-C1-H8-H4=-130.43 H10-C2-H8-H4=-163.79 H10-H8-H4-S3= -60.08 H8-H10-H5-S3= -2.33 H5-H10-H8-H4= 25.37 H8-H10-H6-S3= 46.53 H10-H6-H4-H8= -17.35 H8-H10-H6-H5= 107.3 H10-C1-O7-H8= 173.23 H8-O7-H10-C2= -46.68 H10-O7-H8-S3= 41.44 H10-O7-H8-H4= 69.56 H8-O7-H10-H5= -38.35 H8-O7-H10-H6= -73.75 H10-C1-H9-C2= 118.53 H9-H10-C2-S3= -34.11 H9-H10-C2-H4= -80.96 H10-C1-H9-H5= 95.26 H9-H10-C2-H5= 89.55 H10-H9-H5-S3= 123.95 H9-H10-C2-H6=-161.86 H9-H10-H6-S3= -5.63 H9-H10-H6-H4= -35.14 H10-H9-H5-H6= 55.35 H10-C1-H9-O7=-115.64 H9-H10-O7-C2= 71.21 O7-H10-H9-H5=-108.25 H9-H10-O7-H6= 98.28 H10-C1-H9-H8=-138.39 H8-H9-H10-C2= 73.87 H10-H9-H8-S3=-103.72 H10-H9-H8-H4= -93.9 H8-H9-H10-H6= 66.03 H9-H10-O7-H8= 24.53 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530946 0.000000 3 S 2.827697 1.857844 0.000000 4 H 3.382041 2.416787 1.297795 0.000000 5 H 2.165970 1.094268 2.411066 3.202124 0.000000 6 H 2.172882 1.091556 2.430506 2.432648 1.770958 7 O 1.419732 2.465904 3.250991 3.376823 3.395199 8 H 1.931040 2.670862 2.868286 2.955636 3.655308 9 H 1.099292 2.169400 3.029115 3.881914 2.493146 10 H 1.094863 2.148569 3.784818 4.267350 2.478440 6 7 8 9 10 6 H 0.000000 7 O 2.732639 0.000000 8 H 3.043652 0.926116 0.000000 9 H 3.079289 2.081020 2.312585 0.000000 10 H 2.493092 2.020624 2.795666 1.769961 0.000000 Interatomic angles: C1-C2-S3=112.7574 C1-C2-H4=116.0829 C1-S3-H4=103.8589 C2-S3-H4= 98.4067 C1-C2-H5=110.0775 C1-H5-S3= 76.1016 S3-C2-H5=106.6388 H4-C2-H5=127.4378 H4-S3-H5=116.1294 C1-C2-H6=110.7868 C1-H6-S3= 75.5656 S3-C2-H6=108.1626 C1-H6-H4= 94.3345 H4-C2-H6= 77.8044 H4-S3-H6= 74.6135 C1-H5-H6= 66.1148 H5-C2-H6=108.2312 S3-H5-H6= 69.1308 H4-H6-H5= 98.0025 C2-C1-O7=113.3257 S3-C1-O7= 93.981 S3-C2-O7= 96.4965 H4-C2-O7= 87.5062 H5-C1-O7=141.6067 H5-C2-O7=141.9413 H6-C1-O7= 96.7975 H6-C2-O7= 92.0774 S3-H6-O7= 77.8061 H4-H6-O7= 81.4258 H5-H6-O7= 95.4768 C2-C1-H8=100.3354 S3-C1-H8= 71.3201 S3-C2-H8= 76.2547 C1-H8-H4= 84.8406 H4-C2-H8= 70.833 H4-S3-H8= 80.9149 H5-C1-H8=126.2036 H5-C2-H8=149.3822 H5-S3-H8= 87.186 H6-C1-H8= 95.5628 H6-C2-H8= 99.2656 H6-S3-H8= 69.5538 H6-H4-H8= 67.9876 C1-O7-H8=108.9873 C2-O7-H8= 92.4485 S3-H8-O7=106.2223 H4-H8-O7=109.3006 H6-O7-H8=100.6892 C2-C1-H9=110.0516 S3-C1-H9= 89.7348 S3-C2-H9= 97.2528 H4-C2-H9=115.5471 H5-C1-H9= 93.8037 H5-C2-H9= 93.7686 S3-H5-H9= 76.2698 H6-C1-H9=138.0352 H6-C2-H9=139.1828 H6-H5-H9= 90.8432 O7-C1-H9=110.7634 C2-H9-O7= 70.8881 H5-H9-O7= 95.4246 H6-O7-H9= 78.2508 H8-C1-H9= 95.5512 C2-H9-H8= 73.0762 S3-H8-H9= 70.6319 H4-H8-H9= 94.1337 H5-H9-H8= 98.9676 H8-O7-H9= 92.3748 C2-C1-H10=108.6823 S3-C1-H10=145.9495 S3-C2-H10=141.6042 H4-C2-H10=138.292 H5-C1-H10= 93.0519 H5-C2-H10= 94.0108 S3-H5-H10=101.4326 H6-C1-H10= 93.5591 H6-C2-H10= 94.986 S3-H6-H10=100.4686 H4-H6-H10=120.0664 H6-H5-H10= 69.5754 O7-C1-H10=106.2235 C2-H10-O7= 72.4475 H5-H10-O7= 97.4679 H6-H10-O7= 73.6802 H8-C1-H10=133.0799 H8-C2-H10= 69.9537 S3-H8-H10= 83.8506 H4-H8-H10= 95.7606 H5-H10-H8= 87.5303 H6-H10-H8= 70.0009 H8-O7-H10=140.1931 H9-C1-H10=107.5437 C2-H10-H9= 66.4176 H5-H10-H9= 69.5899 H6-H10-H9= 90.8683 O7-H10-H9= 66.2128 H8-H9-H10= 85.3401 Dihedral angles: H4-S3-C2-C1=-103.21 H5-C2-S3-C1=-120.92 H4-S3-H5-C1= -85.28 H5-C2-S3-H4= 135.87 H6-C2-S3-C1= 122.86 H4-S3-H6-C1=-125.51 H6-C2-S3-H4= 19.66 H6-C2-H5-C1=-121.21 H6-H5-S3-C1= 69.39 H6-C2-H5-S3= 116.17 H4-H6-H5-C1= 91.16 H6-H5-S3-H4= -15.89 O7-C1-C2-S3= 63.81 O7-C1-C2-H4= 28.65 O7-C1-S3-H4= -41.58 O7-C2-S3-H4= -74.69 O7-C1-C2-H5=-177.25 O7-C1-H5-S3= 43.9 O7-C2-H5-S3=-124.98 O7-C1-C2-H6= -57.58 O7-C1-H6-S3= 90.27 O7-C2-H6-S3= 97.53 O7-C1-H6-H4= 65.44 O7-C2-H6-H4= 87. O7-H6-S3-H4= -93.65 O7-C1-H5-H6= -29.14 O7-C2-H6-H5=-147.3 O7-H6-H5-S3= -74.47 H8-C1-C2-S3= 39.03 H8-C1-C2-H4= 3.87 H8-C1-S3-H4= -56.43 H8-C2-S3-H4= -75.75 H8-C1-C2-H5= 157.97 H8-C1-H5-S3= 12.62 H8-C2-H5-S3= -91.03 H5-C1-H8-H4= 9.89 H8-C1-C2-H6= -82.36 H8-C1-H6-S3= 63.16 H8-C2-H6-S3= 78.47 H8-C1-H6-H4= 38.34 H8-C2-H6-H4= 67.94 H8-S3-H6-H4= 85.86 H8-C1-H5-H6= -60.41 H8-C2-H6-H5=-166.36 H8-S3-H5-H6= 62.56 H8-H4-H6-H5= -91.84 H8-O7-C1-C2= -65.38 H8-O7-C1-S3= -32.36 H8-O7-C2-S3= -2.98 H4-H8-O7-C1= 60.06 H8-O7-C2-H4= -33.83 O7-H8-S3-H4= 100.91 H8-O7-C1-H5= -67.48 H8-O7-C2-H5= 124.83 O7-H8-S3-H5= -16.12 H8-O7-C1-H6= -88.91 H8-O7-C2-H6=-111.52 H8-O7-H6-S3= 23.61 H8-O7-H6-H4= -7.66 H8-O7-H6-H5= 89.63 H9-C1-C2-S3= -60.83 H9-C1-C2-H4= -95.99 H9-C1-S3-H4=-152.38 H9-C2-S3-H4=-127.98 H9-C1-C2-H5= 58.11 H9-C1-H5-S3= -87.09 H9-C2-H5-S3= -98.73 H9-H5-S3-H4=-112.17 H9-C1-C2-H6= 177.78 H9-C1-H6-S3= -41.53 H9-C2-H6-S3= 125.67 H9-C1-H6-H4= -66.36 H9-C2-H6-H4= 115.14 H9-C1-H5-H6=-160.13 H9-C2-H6-H5=-119.16 H9-H5-H6-S3= 74.95 H9-H5-H6-H4= 82.56 H9-C1-O7-C2= 124.25 O7-H9-C2-S3= 92.68 O7-H9-C2-H4= 65.03 O7-H9-C2-H5=-160.01 O7-H9-H5-S3= 67.63 H9-C1-O7-H6= 147.78 O7-H9-C2-H6= -36.23 H9-O7-H6-S3= -66.61 H9-O7-H6-H4= -97.88 O7-H9-H5-H6= -0.63 H9-C1-H8-C2= 111.59 H9-C1-H8-S3= 87.84 H8-H9-C2-S3= 67.96 H9-C1-H8-H4= 108.73 H8-H9-C2-H4= 40.31 H9-H8-S3-H4= 155.07 H8-H9-C2-H5= 175.28 H8-H9-H5-S3= 44.12 H5-H9-H8-H4= -26.5 H8-H9-C2-H6= -60.95 H9-H8-S3-H6= 78.2 H9-H8-H4-H6= 56.04 H8-H9-H5-H6= -24.14 H9-C1-O7-H8= 58.87 H8-O7-H9-C2= -91.36 H9-O7-H8-S3= 58.28 H9-O7-H8-H4= 85.09 H8-O7-H9-H5=-100.01 H10-C1-C2-S3=-178.36 H10-C1-C2-H4= 146.49 H10-C1-S3-H4= 85.51 H10-C2-S3-H4=-104.49 H10-C1-C2-H5= -59.41 H10-C1-H5-S3= 165.08 H10-C2-H5-S3=-147.24 H10-H5-S3-H4= -78.63 H10-C1-C2-H6= 60.26 H10-C1-H6-S3=-162.92 H10-C2-H6-S3= 148.94 H10-C1-H6-H4= 172.25 H10-C2-H6-H4= 138.4 H10-H6-S3-H4=-133.04 H10-C1-H5-H6= 92.05 H10-C2-H6-H5= -95.89 H10-H5-H6-S3= 111.61 H10-H5-H6-H4= 119.22 H10-C1-O7-C2=-119.26 O7-H10-C2-S3= 39.2 O7-H10-C2-H4= -11.43 O7-H10-C2-H5= 162.61 O7-H10-H5-S3= 7.35 H10-C1-O7-H6= -95.73 O7-H10-C2-H6= -88.67 O7-H10-H6-S3= 60.91 O7-H10-H6-H4= 35.16 O7-H10-H5-H6= -55.06 H10-C1-H8-C2=-128.05 H10-C1-H8-S3=-151.8 H10-C2-H8-S3= 161.47 H10-C1-H8-H4=-130.9 H10-C2-H8-H4=-165.5 H10-H8-S3-H4= 117.18 H8-H10-H5-S3= 0.18 H5-H10-H8-H4= 22.66 H8-H10-H6-S3= 48.62 H8-H10-H6-H4= 22.87 H8-H10-H5-H6= -62.23 H10-C1-O7-H8= 175.36 H8-O7-H10-C2= -43.64 H10-O7-H8-S3= 37.01 H10-O7-H8-H4= 63.83 H8-O7-H10-H5= -36.01 H8-O7-H10-H6= -70.66 H10-C1-H9-C2= 118.23 H9-H10-C2-S3= -31.93 H9-H10-C2-H4= -82.56 H10-C1-H9-H5= 94.41 H9-H10-C2-H5= 91.48 H9-H10-H5-S3= -53.78 H9-H10-C2-H6=-159.8 H9-H10-H6-S3= -3.95 H9-H10-H6-H4= -29.7 H9-H10-H5-H6=-116.19 H10-C1-H9-O7=-115.67 H9-H10-O7-C2= 71.39 H9-H10-O7-H6= 98.41 H10-C1-H9-H8=-138.63 H8-H9-H10-C2= 73.5 H10-H9-H8-S3=-104.61 H10-H9-H8-H4= -94.05 H8-H9-H10-H5= 101.52 H8-H9-H10-H6= 64.83 H9-H10-O7-H8= 27.75 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.2725 Y= 0.8351 Z= 0.0158 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.2815 Y= 0.8094 Z= 0.0594 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.3961 Y= 0.8891 Z= 0.2046 ================================================== 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 7 7 8.639 136.428 2098.700 8 15 21 -0.605 -5.078 46.982 8 13 22 0.560 2.005 1.436 11 19 19 13.903 33.724 1.880 11 13 24 -1.104 4.760 5.969 12 14 23 -4.440 -14.320 7.505 14 17 23 7.489 15.521 2.159 15 17 23 -2.116 8.650 9.232 21 23 23 60.141 -118.222 3.508 21 22 24 -9.089 16.998 1.737 10 Active Fermi resonances over 10 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 95.17964 -28.326 3 3 4 4 23.74047 -71.052 9 9 10 10 51.53946 -17.661 23 23 24 24 73.41236 -105.675 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 2 4 59.46005 22.042 3 5 65.99719 39.098 3 4 11.87023 29.750 4 5 54.12696 -41.582 9 10 25.76973 -41.623 10 11 75.48377 -22.934 11 12 75.18535 -18.321 12 13 52.12495 16.063 14 15 9.60464 -10.104 20 21 77.91011 65.774 23 24 36.70618 -441.545 11 Active 1-1 Darling-Dennison resonances over 11 ================================================== 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 0.313539D-05 0.000000D+00 3 0.221893D-04 0.707850D-03 0.000000D+00 4 0.580489D-05 0.893020D-03 0.896505D-05 0.000000D+00 5 0.342818D-04 0.225571D-04 0.749507D-03 0.396806D-03 0.000000D+00 6 0.144295D-05 0.358106D-05 0.603082D-05 0.130720D-04 0.000000D+00 7 0.284955D-03 0.224185D-01 0.359526D+00 0.161361D+00 0.149481D+00 8 0.478574D-02 0.889039D+00 0.495264D-01 0.130856D-01 0.592522D-03 9 0.783166D-01 0.891073D-02 0.122989D+00 0.676452D-01 0.877598D-01 10 0.181949D+00 0.664301D-02 0.674378D-02 0.236570D-01 0.410810D+00 11 0.390874D-01 0.189989D+00 0.753786D-01 0.196826D-01 0.256507D-01 12 0.255545D-01 0.514331D-01 0.427196D-01 0.118705D+00 0.293420D-01 13 0.158345D+00 0.750841D-01 0.301635D-01 0.492011D-01 0.153481D+00 14 0.197794D-01 0.235907D-01 0.146860D-01 0.932210D-01 0.302041D-02 15 0.481587D-01 0.209040D-01 0.128722D-01 0.175831D+00 0.110912D+00 16 0.833662D-01 0.199963D-01 0.472149D-01 0.294479D-01 0.236339D+00 17 0.405215D-02 0.102126D-01 0.414591D-01 0.459797D-01 0.978159D-02 18 0.171844D-01 0.354520D-01 0.269510D+00 0.427653D+00 0.203070D-01 19 0.760939D-02 0.545698D-02 0.252246D-01 0.790562D-02 0.550132D-01 20 0.613256D-01 0.173503D-01 0.182163D+00 0.222152D+00 0.272568D-01 21 0.152278D+01 0.466909D-03 0.951532D-03 0.125584D-01 0.141298D-01 22 0.770392D-01 0.165331D-01 0.303751D-01 0.216997D+00 0.238387D+00 23 0.505724D+00 0.582301D-02 0.206537D-01 0.224936D+00 0.486772D-01 24 0.128477D+00 0.531788D-02 0.139423D-01 0.102235D+00 0.198689D+00 6 7 8 9 10 6 0.000000D+00 7 0.300349D-04 0.000000D+00 8 0.252069D-03 0.121493D-02 0.000000D+00 9 0.417454D-04 0.185529D+00 0.240978D-02 0.000000D+00 10 0.191033D-04 0.449302D-01 0.232753D-02 0.878860D-02 0.000000D+00 11 0.160648D-02 0.257435D-01 0.974391D-01 0.671241D-02 0.154622D-01 12 0.229249D-01 0.170403D-01 0.604982D-01 0.732327D-02 0.724536D-02 13 0.339657D-02 0.588122D-01 0.249767D-01 0.151553D-02 0.670443D-02 14 0.461419D-01 0.302397D-02 0.129299D-01 0.803615D-02 0.157878D-01 15 0.105053D+00 0.264245D-02 0.588304D-02 0.268880D-01 0.868744D-03 16 0.929643D-01 0.276843D-02 0.103183D-01 0.496963D-01 0.357397D-01 17 0.156009D+00 0.391222D-02 0.141920D-01 0.394039D-02 0.151585D-01 18 0.270389D+00 0.178041D-02 0.822401D-02 0.380616D-02 0.153800D-01 19 0.114776D-01 0.658773D-02 0.253474D-02 0.437598D-02 0.171992D-01 20 0.239068D-03 0.298861D-02 0.196836D-02 0.162793D-01 0.157762D-01 21 0.220780D+00 0.258289D-03 0.604820D-02 0.767293D-01 0.167738D+00 22 0.149016D+00 0.433969D-02 0.759635D-02 0.605304D-01 0.773213D-01 23 0.257025D+01 0.221166D-02 0.226263D-02 0.521981D-01 0.656394D-01 24 0.139610D+01 0.539039D-02 0.341686D-02 0.214910D-01 0.366210D-02 11 12 13 14 15 11 0.000000D+00 12 0.107308D-01 0.000000D+00 13 0.576847D-02 0.170918D-01 0.000000D+00 14 0.246903D-01 0.395920D-01 0.385640D-02 0.000000D+00 15 0.241150D-01 0.158202D-01 0.788881D-01 0.784445D-01 0.000000D+00 16 0.119918D-01 0.862052D-02 0.216896D-01 0.252525D-01 0.618854D-01 17 0.339869D-02 0.123956D-01 0.155054D-02 0.357139D-01 0.428864D-02 18 0.316002D-01 0.551545D-01 0.606560D-02 0.263780D-02 0.196466D-01 19 0.634615D-02 0.817634D-02 0.287151D-01 0.132569D-01 0.684125D-01 20 0.137609D-01 0.549446D-01 0.175638D-01 0.127284D+00 0.816682D-01 21 0.451345D-01 0.327808D-01 0.165559D+00 0.358445D-01 0.361900D-01 22 0.770597D-03 0.146905D-01 0.514698D-01 0.285904D+00 0.738385D-01 23 0.116119D-01 0.112052D-01 0.730290D-01 0.739345D-01 0.354646D-01 24 0.104652D-01 0.373404D-01 0.721775D-01 0.286938D+00 0.158620D+00 16 17 18 19 20 16 0.000000D+00 17 0.119227D-01 0.000000D+00 18 0.124997D-02 0.115550D-01 0.000000D+00 19 0.253127D-01 0.420001D-01 0.207054D-01 0.000000D+00 20 0.202669D-01 0.644724D-02 0.747415D-02 0.270002D-01 0.000000D+00 21 0.520090D-01 0.224365D-01 0.164766D-01 0.238053D-02 0.854398D-02 22 0.864693D-01 0.528124D-01 0.706054D-02 0.854673D-01 0.303259D-01 23 0.794409D-01 0.161102D+00 0.147902D+00 0.119415D+00 0.293230D-01 24 0.499720D-01 0.138134D+00 0.294246D-01 0.111552D+00 0.105397D+00 21 22 23 24 21 0.000000D+00 22 0.856663D-03 0.000000D+00 23 0.177585D-02 0.105616D-01 0.000000D+00 24 0.110903D-01 0.381494D-01 0.121502D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.190288D+03 2 0.183889D+01 -0.760416D+02 3 -0.119505D+01 -0.563116D+02 -0.622371D+02 4 0.378201D+00 -0.159769D+03 -0.149237D+03 -0.420050D+02 5 -0.431760D+01 -0.781238D+01 -0.617159D+02 -0.309191D+02 -0.106391D+03 6 0.878674D+00 -0.619698D+00 -0.502072D+00 -0.768124D+00 0.142642D+00 7 0.824500D+00 0.367425D+00 0.347550D+02 0.145594D+02 0.231463D+02 8 0.196599D+01 0.414242D+02 0.152057D+02 0.364587D+02 0.786091D+00 9 0.285061D+02 0.156382D+01 0.415256D+02 0.174436D+02 0.545017D+02 10 0.508396D+02 0.489418D+01 0.688415D+01 0.482573D+01 0.584075D+02 11 0.975918D+01 0.505441D+02 0.219823D+02 0.408654D+02 0.517224D+01 12 0.498110D+01 0.312861D+02 0.251133D+02 0.372557D+02 0.253017D+01 13 0.521272D+02 0.244175D+02 0.232387D+02 0.182194D+02 0.191939D+02 14 0.920312D+01 0.107240D+02 0.524845D+01 0.681622D+01 0.385125D+01 15 0.211098D+02 0.110220D+02 0.128186D+02 0.113223D+02 0.115742D+02 16 0.273642D+02 0.954724D+01 0.220733D+02 0.122598D+02 0.349850D+02 17 0.226042D+00 0.113593D+02 0.655442D+01 0.109242D+02 0.224846D+01 18 0.851128D+01 0.485788D+02 0.178166D+02 0.362080D+02 0.793882D+01 19 0.227325D+01 0.309306D+01 0.110119D+02 0.584150D+01 0.120587D+02 20 0.191049D+02 0.322548D+02 0.147598D+02 0.254537D+02 0.945812D+01 21 0.694085D+03 -0.193078D+01 -0.124919D+01 -0.120460D+01 0.108965D+02 22 0.255261D+02 0.202470D+02 0.296689D+02 0.229904D+02 0.363543D+02 23 0.171942D+03 0.236608D+02 0.131767D+02 0.177502D+02 0.296285D+01 24 0.104546D+03 0.770679D+01 0.217022D+02 0.130260D+02 0.228738D+02 6 7 8 9 10 6 -0.104137D+03 7 -0.165721D+00 -0.473236D+01 8 -0.394027D+00 -0.510023D+00 -0.983199D+01 9 -0.311567D-01 -0.584528D+01 -0.110018D+01 -0.131303D+02 10 0.123286D+00 -0.559514D+01 -0.179396D+01 -0.228448D+02 -0.108979D+02 11 0.311444D+00 -0.198354D+01 -0.509712D+01 -0.817886D+01 -0.577600D+01 12 0.230566D+01 -0.196224D+01 -0.467657D+01 -0.514208D+01 -0.625793D+01 13 0.198721D+00 -0.256280D+01 -0.279865D+01 -0.228210D+02 -0.221353D+02 14 0.497262D+01 -0.237457D+01 -0.387829D+01 -0.652327D+01 -0.821048D+01 15 0.107906D+02 -0.799974D+01 -0.798928D+01 -0.822505D+01 -0.825456D+01 16 0.124659D+02 -0.190799D+02 -0.136624D+01 -0.899663D+01 -0.102222D+02 17 0.226513D+02 -0.770757D+00 -0.440052D+01 -0.349647D+01 -0.250892D+01 18 0.453516D+02 -0.291362D+01 -0.298582D+02 -0.198208D+01 -0.201151D+01 19 0.279263D+01 -0.554754D+01 -0.548019D+00 -0.297261D+01 -0.143097D+01 20 -0.186957D+00 -0.329858D+01 -0.171971D+02 -0.311438D+01 -0.235252D+01 21 0.300459D+02 -0.247704D+01 -0.274599D+01 -0.239339D+02 -0.374171D+02 22 0.181614D+02 -0.157037D+02 -0.901304D+01 -0.542249D+01 -0.464859D+01 23 0.455851D+03 -0.154142D+01 -0.835904D+01 -0.415565D+01 -0.166917D+02 24 0.186079D+03 -0.109138D+02 -0.404720D+01 -0.910883D+01 -0.126716D+02 11 12 13 14 15 11 -0.981900D+01 12 -0.247580D+02 -0.925828D+01 13 -0.188011D+02 -0.796502D+01 -0.774237D+01 14 -0.558707D+01 -0.480948D+01 -0.103810D+02 -0.858240D+01 15 -0.513456D+01 -0.414063D+01 -0.921928D+01 -0.701903D+01 -0.386299D+01 16 -0.782615D+01 -0.616116D+01 -0.113345D+02 -0.397524D+01 -0.114239D+02 17 -0.638049D+01 -0.954443D+01 -0.409998D+01 -0.931391D+01 -0.875923D+01 18 -0.939938D+01 -0.745282D+01 -0.525785D+01 -0.734267D+01 -0.139567D+02 19 -0.512334D+01 -0.403715D+01 -0.308041D+01 -0.134089D+01 -0.295662D+01 20 -0.599026D+01 -0.649955D+01 -0.385468D+01 -0.125993D+01 -0.515984D+01 21 -0.620612D+01 -0.217769D+01 -0.438033D+02 -0.105665D+02 -0.192308D+02 22 -0.474646D+01 -0.360514D+01 -0.495919D+01 0.563492D+00 -0.616298D+01 23 -0.869304D+01 -0.988417D+01 -0.115990D+02 -0.796708D+01 -0.102530D+02 24 -0.421230D+01 -0.327578D+01 -0.152745D+02 0.205262D+01 -0.151301D+02 16 17 18 19 20 16 -0.547929D+01 17 -0.657177D+01 -0.411872D+01 18 -0.895687D+01 -0.132395D+02 -0.137071D+02 19 -0.906026D+01 -0.356278D+01 -0.725842D+01 -0.576526D+01 20 -0.395957D+01 -0.499588D+01 -0.183456D+02 -0.264505D+01 -0.470268D+01 21 -0.241529D+02 -0.982427D+00 -0.224450D+02 -0.493742D+01 -0.509517D+02 22 -0.170823D+02 -0.452969D+01 -0.143756D+02 -0.505975D+01 -0.122159D+02 23 -0.274976D+02 -0.331728D+02 -0.512430D+02 -0.524779D+01 -0.225317D+02 24 -0.201041D+02 -0.108351D+02 -0.288634D+02 -0.926268D+00 -0.118843D+02 21 22 23 24 21 -0.487700D+03 22 -0.672498D+02 -0.822265D+01 23 -0.580776D+03 -0.845595D+02 -0.449450D+03 24 -0.258239D+03 -0.445249D+02 -0.672110D+03 -0.839562D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.988206D+02 2 0.142638D-01 0.401379D+02 3 0.129434D+00 0.309712D+02 0.333879D+02 4 0.590777D-01 0.866470D+02 0.797774D+02 0.225735D+02 5 0.119804D+00 0.392722D+01 0.337868D+02 0.169262D+02 0.553689D+02 6 0.199802D-01 0.109192D+00 0.188119D-01 0.551257D-01 0.000000D+00 7 -0.610520D+00 -0.142180D+01 -0.422331D+02 -0.177903D+02 -0.504344D+02 8 -0.161661D+01 -0.623226D+02 -0.163397D+02 -0.368213D+02 -0.975317D+00 9 -0.286958D+02 -0.225737D+01 -0.444133D+02 -0.190116D+02 -0.368236D+02 10 -0.592739D+02 -0.560643D+01 -0.806938D+01 -0.562817D+01 -0.544492D+02 11 -0.129528D+02 -0.554660D+02 -0.235243D+02 -0.379943D+02 -0.587527D+01 12 -0.872814D+01 -0.348807D+02 -0.268645D+02 -0.411790D+02 -0.412808D+01 13 -0.570504D+02 -0.269527D+02 -0.237810D+02 -0.187334D+02 -0.226541D+02 14 -0.900625D+01 -0.117743D+02 -0.433270D+01 -0.746607D+01 -0.121757D+01 15 -0.190088D+02 -0.132607D+02 -0.128647D+02 -0.126131D+02 -0.119814D+02 16 -0.303293D+02 -0.954282D+01 -0.252105D+02 -0.134545D+02 -0.371045D+02 17 -0.202377D+01 -0.106871D+02 -0.677122D+01 -0.116051D+02 -0.259472D+01 18 -0.438825D+01 -0.520822D+02 -0.194264D+02 -0.394122D+02 -0.600780D+01 19 -0.213607D+01 -0.164091D+01 -0.117484D+02 -0.574298D+01 -0.116428D+02 20 -0.178711D+02 -0.327320D+02 -0.150461D+02 -0.260615D+02 -0.820781D+01 21 -0.666317D+03 -0.122442D+01 -0.395322D+01 -0.233827D+01 -0.199128D+01 22 -0.252850D+02 -0.199651D+02 -0.295645D+02 -0.228441D+02 -0.365322D+02 23 -0.184463D+03 -0.185000D+02 -0.127108D+02 -0.158616D+02 -0.902924D+01 24 -0.108291D+03 -0.714412D+01 -0.221672D+02 -0.131368D+02 -0.230910D+02 6 7 8 9 10 6 0.484241D+02 7 -0.408494D-01 0.115448D+01 8 -0.317703D+00 -0.341246D+00 0.130863D+01 9 -0.102442D-01 0.340307D+01 -0.368526D-01 0.411512D+01 10 0.154805D-01 0.141500D+01 0.339375D+00 0.971770D+01 0.430914D+01 11 -0.422295D+00 0.359629D+00 0.411682D+01 0.358817D+01 0.272511D+01 12 -0.303545D+01 0.542965D+00 0.299761D+01 0.346382D+01 0.219058D+01 13 -0.556408D+00 0.136821D+01 0.166992D+01 0.139351D+02 0.150327D+02 14 -0.619933D+01 0.192693D+00 0.175214D+01 0.867440D+00 0.177333D+01 15 -0.147345D+02 0.397306D+01 0.409440D+01 0.373139D+01 0.477606D+01 16 -0.145514D+02 0.131681D+02 0.103631D+01 0.853186D+01 0.945221D+01 17 -0.256714D+02 -0.545989D+00 0.313818D+01 0.134928D+01 0.127842D+01 18 -0.506601D+02 0.166518D+01 0.227639D+02 0.120392D+01 0.203887D+01 19 -0.324764D+01 0.444148D+01 -0.738699D+00 0.334835D+01 0.109121D+01 20 -0.110718D+00 0.229760D+01 0.165421D+02 0.173863D+01 0.290445D+01 21 -0.332098D+02 0.855118D+00 0.173348D+01 0.178299D+02 0.372554D+02 22 -0.187229D+02 0.159162D+02 0.914274D+01 0.547782D+01 0.443575D+01 23 -0.471542D+03 0.398699D+01 0.109482D+02 0.697775D+01 0.131939D+02 24 -0.194438D+03 0.101168D+02 0.397396D+01 0.961941D+01 0.122085D+02 11 12 13 14 15 11 0.527315D+01 12 0.152841D+02 0.600846D+01 13 0.127744D+02 0.625653D+01 0.556446D+01 14 0.307051D+01 0.221314D+01 0.470342D+01 0.412777D+01 15 0.341772D+01 0.289090D+01 0.655537D+01 0.361291D+01 0.144549D+01 16 0.514027D+01 0.283415D+01 0.131120D+02 0.286135D+01 0.757396D+01 17 0.329621D+01 0.732416D+01 0.254417D+01 0.531429D+01 0.561992D+01 18 0.109357D+02 0.919043D+01 0.507312D+01 0.599585D+01 0.100464D+02 19 0.254775D+01 0.103888D+01 0.261152D+01 0.173528D+00 0.760241D+00 20 0.583807D+01 0.566346D+01 0.361878D+01 -0.116479D+01 0.370493D+01 21 0.876636D+01 0.731885D+01 0.469525D+02 0.880734D+01 0.186189D+02 22 0.410228D+01 0.363746D+01 0.540944D+01 -0.102137D+01 0.537531D+01 23 0.596050D+01 0.256426D+01 0.159668D+02 0.423589D+01 0.153769D+02 24 0.372662D+01 0.308129D+01 0.148798D+02 -0.386748D+01 0.122886D+02 16 17 18 19 20 16 0.484996D+01 17 0.297373D+01 0.260772D+01 18 0.988358D+01 0.129973D+02 0.133937D+02 19 0.727384D+01 0.694186D+00 0.191852D+01 0.330709D+01 20 0.502737D+01 0.401530D+01 0.186370D+02 0.202440D+01 0.477437D+01 21 0.292559D+02 0.327557D+01 0.130233D+02 0.332663D+01 0.437896D+02 22 0.164778D+02 0.186597D+01 0.140623D+02 0.597963D+01 0.145219D+02 23 0.241814D+02 0.229935D+02 0.681364D+02 0.593860D+01 0.229143D+02 24 0.219179D+02 0.861612D+01 0.274975D+02 0.161839D+01 0.986532D+01 21 22 23 24 21 0.462732D+03 22 0.676044D+02 0.754360D+01 23 0.596388D+03 0.776597D+02 0.369419D+03 24 0.254703D+03 0.404931D+02 0.570992D+03 0.766451D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.914676D+02 2 0.185316D+01 -0.359037D+02 3 -0.106559D+01 -0.253397D+02 -0.288492D+02 4 0.437284D+00 -0.731207D+02 -0.694596D+02 -0.194315D+02 5 -0.419776D+01 -0.388513D+01 -0.279283D+02 -0.139925D+02 -0.510221D+02 6 0.898655D+00 -0.510503D+00 -0.483254D+00 -0.712985D+00 0.142642D+00 7 0.214266D+00 -0.103196D+01 -0.711854D+01 -0.306957D+01 -0.271387D+02 8 0.354160D+00 -0.200093D+02 -0.108452D+01 -0.349533D+00 -0.188634D+00 9 -0.111341D+00 -0.684644D+00 -0.276472D+01 -0.150034D+01 0.177658D+02 10 -0.825231D+01 -0.705605D+00 -0.117849D+01 -0.778782D+00 0.436910D+01 11 -0.315449D+01 -0.473194D+01 -0.146663D+01 0.289082D+01 -0.677379D+00 12 -0.372148D+01 -0.354315D+01 -0.170849D+01 -0.380457D+01 -0.156857D+01 13 -0.476486D+01 -0.246002D+01 -0.512161D+00 -0.464816D+00 -0.330671D+01 14 0.216650D+00 -0.102669D+01 0.930434D+00 -0.556625D+00 0.263670D+01 15 0.214910D+01 -0.221773D+01 -0.332132D-01 -0.111498D+01 -0.296286D+00 16 -0.288179D+01 0.244184D-01 -0.309001D+01 -0.116530D+01 -0.188320D+01 17 -0.179368D+01 0.682438D+00 -0.175340D+00 -0.634938D+00 -0.336478D+00 18 0.414022D+01 -0.346803D+01 -0.134026D+01 -0.277661D+01 0.195133D+01 19 0.144789D+00 0.145762D+01 -0.711307D+00 0.106431D+00 0.470864D+00 20 0.129507D+01 -0.459912D+00 -0.104162D+00 -0.385641D+00 0.127756D+01 21 0.292915D+02 -0.315473D+01 -0.520146D+01 -0.353031D+01 0.891939D+01 22 0.318115D+00 0.298466D+00 0.134831D+00 0.363317D+00 0.605067D-01 23 -0.120153D+02 0.516667D+01 0.486611D+00 0.211352D+01 -0.601771D+01 24 -0.361701D+01 0.567987D+00 -0.451041D+00 -0.847071D-02 -0.185321D-01 6 7 8 9 10 6 -0.557132D+02 7 -0.206540D+00 -0.357788D+01 8 -0.711478D+00 -0.850055D+00 -0.852336D+01 9 -0.413591D-01 -0.225668D+01 -0.113462D+01 -0.901514D+01 10 0.138785D+00 -0.413522D+01 -0.145226D+01 -0.131183D+02 -0.658881D+01 11 -0.109245D+00 -0.159817D+01 -0.882866D+00 -0.458397D+01 -0.303543D+01 12 -0.706866D+00 -0.140224D+01 -0.161846D+01 -0.167094D+01 -0.406011D+01 13 -0.354290D+00 -0.113578D+01 -0.110375D+01 -0.888446D+01 -0.709588D+01 14 -0.118057D+01 -0.217885D+01 -0.211323D+01 -0.564779D+01 -0.642136D+01 15 -0.383881D+01 -0.402404D+01 -0.388900D+01 -0.446676D+01 -0.347762D+01 16 -0.199254D+01 -0.590899D+01 -0.319615D+00 -0.415072D+00 -0.734217D+00 17 -0.286403D+01 -0.131283D+01 -0.124815D+01 -0.214325D+01 -0.121535D+01 18 -0.503819D+01 -0.124666D+01 -0.708608D+01 -0.774353D+00 0.427372D-01 19 -0.443530D+00 -0.109948D+01 -0.128418D+01 0.380112D+00 -0.322554D+00 20 -0.297437D+00 -0.997988D+00 -0.653121D+00 -0.135947D+01 0.567708D+00 21 -0.294315D+01 -0.162167D+01 -0.100647D+01 -0.602735D+01 0.606278D-02 22 -0.412436D+00 0.216813D+00 0.137289D+00 0.115856D+00 -0.135527D+00 23 -0.131213D+02 0.244779D+01 0.259144D+01 0.287429D+01 -0.343215D+01 24 -0.696290D+01 -0.791577D+00 -0.698172D-01 0.532070D+00 -0.459492D+00 11 12 13 14 15 11 -0.454585D+01 12 -0.946310D+01 -0.324982D+01 13 -0.602092D+01 -0.169140D+01 -0.217790D+01 14 -0.249187D+01 -0.255675D+01 -0.567370D+01 -0.445463D+01 15 -0.169273D+01 -0.123391D+01 -0.258502D+01 -0.332767D+01 -0.241750D+01 16 -0.267389D+01 -0.331839D+01 0.179918D+01 -0.108864D+01 -0.378804D+01 17 -0.308088D+01 -0.220787D+01 -0.155425D+01 -0.396390D+01 -0.313503D+01 18 0.156788D+01 0.179276D+01 -0.178666D+00 -0.134419D+01 -0.389070D+01 19 -0.256924D+01 -0.299009D+01 -0.440171D+00 -0.115410D+01 -0.212797D+01 20 -0.138433D+00 -0.781145D+00 -0.218335D+00 -0.229744D+01 -0.137324D+01 21 0.260538D+01 0.517394D+01 0.331476D+01 -0.172329D+01 -0.575707D+00 22 -0.643409D+00 0.470124D-01 0.501722D+00 -0.171973D+00 -0.713831D+00 23 -0.272092D+01 -0.730871D+01 0.444081D+01 -0.365726D+01 0.515937D+01 24 -0.475213D+00 -0.157149D+00 -0.322459D+00 -0.152792D+01 -0.268292D+01 16 17 18 19 20 16 -0.629334D+00 17 -0.358612D+01 -0.151100D+01 18 0.927957D+00 -0.230700D+00 -0.313432D+00 19 -0.176111D+01 -0.282659D+01 -0.531919D+01 -0.245817D+01 20 0.108807D+01 -0.974126D+00 0.298947D+00 -0.593656D+00 0.716939D-01 21 0.515496D+01 0.231558D+01 -0.940517D+01 -0.160841D+01 -0.715362D+01 22 -0.518055D+00 -0.261091D+01 -0.306282D+00 0.100534D+01 0.233636D+01 23 -0.323680D+01 -0.100181D+02 0.170413D+02 0.810221D+00 0.411940D+00 24 0.186374D+01 -0.208082D+01 -0.133645D+01 0.803676D+00 -0.191356D+01 21 22 23 24 21 -0.249685D+02 22 0.355468D+00 -0.679047D+00 23 0.156141D+02 -0.688920D+01 -0.800312D+02 24 -0.352438D+01 -0.399360D+01 -0.101105D+03 -0.731110D+01 ================================================== 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 WARNING: Ignored excessive variational term between states: |24(1)> and |23(1)> WARNING: Ignored excessive variational term between states: |24(2)> and |23(2)> -- -- -- -- -- -- 1-2 | 21(1) | | 23(2) | 0.35308D+03 | -0.29555D+02 | -0.26031D+03 -- -- -- -- -- -- 1-2 | 21(1) | | 22(1) 24(1) | 0.35308D+03 | 0.60097D+01 | 0.31038D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.35308D+03 | 0.32887D+02 | 0.46222D+03 -- -- -- -- -- -- 1-2 | 15(1) | | 17(1) 23(1) | 0.10389D+04 | 0.30582D+01 | 0.81669D+03 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.10389D+04 | -0.50520D+01 | 0.10429D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 17(1) 23(1) | 0.10429D+04 | 0.54875D+01 | 0.81669D+03 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.11598D+04 | 0.80317D+01 | 0.12049D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 14(1) 23(1) | 0.12049D+04 | -0.50628D+01 | 0.98911D+03 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12049D+04 | -0.91607D+01 | 0.12792D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 19(2) | 0.12792D+04 | 0.84309D+01 | 0.12621D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 13(1) 24(1) | 0.12792D+04 | 0.16829D+01 | 0.12094D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12792D+04 | -0.11467D+02 | 0.13457D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13457D+04 | -0.20811D+02 | 0.13761D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26782D+04 | -0.88305D+01 | 0.27342D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 15(1) 21(1) | 0.14161D+04 | -0.17954D+01 | 0.13914D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 13(1) 22(1) | 0.14161D+04 | 0.70886D+00 | 0.14248D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28729D+04 | 0.34107D+02 | 0.29055D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28729D+04 | -0.20791D+02 | 0.29314D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28729D+04 | 0.19549D+02 | 0.29353D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29314D+04 | 0.14875D+02 | 0.29353D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29314D+04 | 0.11021D+02 | 0.29755D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58238D+04 | -0.35526D+02 | 0.58129D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58129D+04 | -0.14163D+02 | 0.58791D+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 |15(1)> has overlap of 68.8% with state 10 State |14(1)> has overlap of 68.8% with state 11 State |10(1)> has overlap of 75.5% with state 15 State |9(1)> has overlap of 78.5% with state 16 State |5(1)> has overlap of 69.1% with state 20 State |3(1)> has overlap of 70.3% with state 22 State |7(2)> has overlap of 51.3% with state 195 State |4(2)> has overlap of 56.8% with state 255 State |3(2)> has overlap of 58.3% with state 277 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |4(1)> has overlap of 37.3% with state 21 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2975.476 2978.541 3(1) 2935.312 2947.060 4(1) 2931.352 2939.919 5(1) 2872.881 2843.267 9(1) 1376.093 1386.922 10(1) 1345.691 1336.963 11(1) 1279.163 1281.714 12(1) 1204.894 1205.250 13(1) 1159.807 1158.403 14(1) 1042.894 1046.375 15(1) 1038.935 1035.632 20(1) 462.221 471.468 21(1) 353.081 346.207 2(2) 5879.145 5883.233 3(2) 5812.926 5781.247 4(2) 5823.842 5851.432 7(2) 2905.493 2911.727 9(2) 2734.156 2735.516 10(2) 2678.205 2676.845 19(2) 1262.104 1258.650 23(2) -260.312 -261.736 21(1) 15(1) 1391.441 1391.311 23(1) 14(1) 989.112 988.993 23(1) 17(1) 816.692 816.514 24(1) 22(1) 310.378 309.431 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.15338 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -2.19475 ; Kcal/mol = -0.006 ; KJ/mol = -0.026 Anharmonic : cm-1 = -32.68514 ; Kcal/mol = -0.093 ; KJ/mol = -0.391 Total X0 : cm-1 = -35.03327 ; Kcal/mol = -0.100 ; KJ/mol = -0.419 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17501.29095 ; Kcal/mol = 50.039 ; KJ/mol = 209.362 Anharmonic Pot.: cm-1 = -314.47986 ; Kcal/mol = -0.899 ; KJ/mol = -3.762 Watson+Coriolis: cm-1 = 2.69046 ; Kcal/mol = 0.008 ; KJ/mol = 0.032 Total Anharm : cm-1 = 17189.50155 ; Kcal/mol = 49.147 ; KJ/mol = 205.632 ================================================== 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 0.404970 0.112689 0.095849 Ground State 17501.291 17189.502 0.403610 0.111051 0.094815 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3789.743 3604.677 0.401328 0.111803 0.095267 2(1) active 3115.433 2978.541 0.404054 0.110903 0.094713 H 3(1) active 3067.843 2947.060 0.403842 0.110926 0.094742 L 4(1) active 3055.973 2939.919 0.403954 0.110884 0.094720 H 5(1) active 3001.846 2843.267 0.403133 0.111238 0.094955 6(1) active 2672.888 2540.586 0.403545 0.110943 0.094738 7(1) active 1496.603 1456.324 0.405049 0.110962 0.094896 8(1) active 1455.135 1416.174 0.403878 0.110984 0.094839 H 9(1) active 1412.082 1386.922 0.402427 0.110936 0.094673 H 10(1) active 1386.312 1336.963 0.402983 0.111084 0.094778 11(1) active 1310.828 1281.714 0.402637 0.111105 0.094745 12(1) active 1235.643 1205.250 0.402554 0.111200 0.094933 13(1) active 1183.518 1158.403 0.403387 0.110971 0.094766 H 14(1) active 1074.963 1046.375 0.402039 0.110901 0.094722 H 15(1) active 1065.359 1035.632 0.402961 0.110867 0.094596 16(1) active 945.797 930.787 0.402709 0.110968 0.094700 17(1) active 902.355 876.835 0.402244 0.110946 0.094703 18(1) active 758.536 749.920 0.404090 0.110742 0.094528 19(1) active 648.463 633.510 0.403307 0.110516 0.094400 20(1) active 468.291 471.468 0.404816 0.110644 0.094539 21(1) active 390.381 346.207 0.407273 0.109482 0.093935 22(1) active 271.056 264.446 0.403066 0.111083 0.094761 23(1) active 165.120 -50.125 0.402069 0.111461 0.095375 24(1) active 128.414 49.926 0.406587 0.110402 0.094466 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7579.487 7026.418 0.399046 0.112554 0.095719 2(2) 6230.866 5883.233 0.404498 0.110756 0.094612 H 3(2) 6135.686 5781.247 0.404074 0.110801 0.094670 H 4(2) 6111.946 5851.432 0.404298 0.110717 0.094626 5(2) 6003.692 5643.717 0.402655 0.111424 0.095096 6(2) 5345.777 4969.746 0.403480 0.110834 0.094661 H 7(2) 2993.207 2911.727 0.406487 0.110874 0.094976 8(2) 2910.269 2815.157 0.404145 0.110916 0.094863 9(2) 2824.164 2735.516 0.401243 0.110820 0.094532 10(2) 2772.624 2676.845 0.402355 0.111117 0.094740 11(2) 2621.657 2549.235 0.401664 0.111160 0.094674 12(2) 2471.286 2403.288 0.401497 0.111348 0.095050 13(2) 2367.036 2315.258 0.403164 0.110892 0.094716 14(2) 2149.927 2076.879 0.400467 0.110751 0.094629 15(2) 2130.717 2073.036 0.402312 0.110684 0.094378 16(2) 1891.594 1860.315 0.401808 0.110885 0.094584 17(2) 1804.709 1750.648 0.400878 0.110841 0.094592 18(2) 1517.071 1499.212 0.404570 0.110433 0.094241 19(2) 1296.926 1258.650 0.403003 0.109980 0.093986 20(2) 936.582 924.586 0.406021 0.110237 0.094264 21(2) 780.761 656.226 0.410935 0.107914 0.093055 22(2) 542.113 527.534 0.402522 0.111115 0.094707 23(2) 330.240 -261.736 0.400527 0.111870 0.095936 24(2) 256.828 85.230 0.409564 0.109752 0.094118 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6905.176 6582.006 0.401772 0.111655 0.095165 3(1) 1(1) 6857.586 6538.923 0.401560 0.111678 0.095194 3(1) 2(1) 6183.276 5885.449 0.404286 0.110778 0.094641 4(1) 1(1) 6845.716 6536.466 0.401672 0.111636 0.095172 4(1) 2(1) 6171.406 5833.708 0.404398 0.110736 0.094619 4(1) 3(1) 6123.816 5797.205 0.404186 0.110759 0.094648 5(1) 1(1) 6791.589 6473.360 0.400850 0.111989 0.095407 5(1) 2(1) 6117.279 5844.472 0.403577 0.111090 0.094854 5(1) 3(1) 6069.689 5780.265 0.403364 0.111112 0.094883 5(1) 4(1) 6057.819 5790.241 0.403477 0.111071 0.094861 6(1) 1(1) 6462.632 6146.162 0.401263 0.111694 0.095190 6(1) 2(1) 5788.321 5515.552 0.403989 0.110795 0.094636 6(1) 3(1) 5740.731 5475.415 0.403777 0.110817 0.094665 6(1) 4(1) 5728.861 5471.225 0.403889 0.110776 0.094643 6(1) 5(1) 5674.734 5413.609 0.403068 0.111129 0.094878 7(1) 1(1) 5286.347 5061.215 0.402766 0.111714 0.095348 7(1) 2(1) 4612.036 4430.768 0.405492 0.110815 0.094794 7(1) 3(1) 4564.446 4384.518 0.405280 0.110837 0.094823 7(1) 4(1) 4552.576 4384.607 0.405393 0.110795 0.094801 7(1) 5(1) 4498.449 4302.066 0.404571 0.111149 0.095036 7(1) 6(1) 4169.492 3996.704 0.404983 0.110854 0.094819 8(1) 1(1) 5244.878 5021.133 0.401595 0.111735 0.095291 8(1) 2(1) 4570.568 4371.568 0.404322 0.110836 0.094737 8(1) 3(1) 4522.978 4350.330 0.404109 0.110858 0.094766 8(1) 4(1) 4511.107 4347.105 0.404222 0.110817 0.094744 8(1) 5(1) 4456.981 4288.794 0.403400 0.111170 0.094979 8(1) 6(1) 4128.023 3955.976 0.403813 0.110875 0.094762 8(1) 7(1) 2951.738 2871.576 0.405316 0.110895 0.094919 9(1) 1(1) 5201.825 4980.658 0.400144 0.111687 0.095125 9(1) 2(1) 4527.515 4350.884 0.402871 0.110788 0.094572 9(1) 3(1) 4479.925 4308.641 0.402658 0.110810 0.094601 9(1) 4(1) 4468.055 4305.945 0.402771 0.110768 0.094579 9(1) 5(1) 4413.928 4266.740 0.401949 0.111122 0.094814 9(1) 6(1) 4084.970 3916.638 0.402362 0.110827 0.094596 9(1) 7(1) 2908.685 2830.161 0.403865 0.110847 0.094754 9(1) 8(1) 2867.217 2791.060 0.402694 0.110868 0.094697 10(1) 1(1) 5176.055 4942.116 0.400701 0.111836 0.095229 10(1) 2(1) 4501.745 4320.462 0.403427 0.110936 0.094676 10(1) 3(1) 4454.155 4279.825 0.403215 0.110959 0.094705 10(1) 4(1) 4442.285 4276.265 0.403327 0.110917 0.094683 10(1) 5(1) 4388.158 4222.941 0.402505 0.111270 0.094918 10(1) 6(1) 4059.200 3886.416 0.402918 0.110975 0.094701 10(1) 7(1) 2882.916 2797.881 0.404421 0.110995 0.094858 10(1) 8(1) 2841.447 2760.341 0.403250 0.111016 0.094801 10(1) 9(1) 2798.394 2708.666 0.401799 0.110968 0.094636 11(1) 1(1) 5100.572 4880.686 0.400355 0.111857 0.095196 11(1) 2(1) 4426.261 4249.907 0.403081 0.110958 0.094643 11(1) 3(1) 4378.672 4213.009 0.402869 0.110980 0.094672 11(1) 4(1) 4366.801 4213.407 0.402981 0.110938 0.094650 11(1) 5(1) 4312.674 4151.367 0.402159 0.111292 0.094885 11(1) 6(1) 3983.717 3819.640 0.402572 0.110997 0.094668 11(1) 7(1) 2807.432 2733.889 0.404075 0.111017 0.094825 11(1) 8(1) 2765.963 2694.382 0.402904 0.111038 0.094768 11(1) 9(1) 2722.910 2650.672 0.401453 0.110990 0.094603 11(1) 10(1) 2697.141 2621.819 0.402010 0.111138 0.094707 12(1) 1(1) 5025.386 4805.849 0.400271 0.111951 0.095384 12(1) 2(1) 4351.076 4176.826 0.402998 0.111052 0.094831 12(1) 3(1) 4303.486 4138.497 0.402785 0.111075 0.094860 12(1) 4(1) 4291.616 4132.441 0.402898 0.111033 0.094838 12(1) 5(1) 4237.489 4076.206 0.402076 0.111386 0.095073 12(1) 6(1) 3908.531 3744.773 0.402489 0.111091 0.094856 12(1) 7(1) 2732.246 2659.816 0.403992 0.111111 0.095013 12(1) 8(1) 2690.778 2619.377 0.402821 0.111132 0.094956 12(1) 9(1) 2647.725 2579.316 0.401370 0.111084 0.094791 12(1) 10(1) 2621.955 2546.525 0.401926 0.111233 0.094895 12(1) 11(1) 2546.472 2474.594 0.401580 0.111254 0.094862 13(1) 1(1) 4973.261 4759.719 0.401105 0.111723 0.095217 13(1) 2(1) 4298.951 4132.823 0.403831 0.110824 0.094664 13(1) 3(1) 4251.361 4094.607 0.403619 0.110846 0.094693 13(1) 4(1) 4239.491 4090.694 0.403731 0.110804 0.094671 13(1) 5(1) 4185.364 4029.381 0.402910 0.111158 0.094906 13(1) 6(1) 3856.406 3700.039 0.403322 0.110863 0.094689 13(1) 7(1) 2680.121 2614.995 0.404825 0.110883 0.094846 13(1) 8(1) 2638.653 2574.805 0.403655 0.110904 0.094789 13(1) 9(1) 2595.600 2527.015 0.402204 0.110856 0.094624 13(1) 10(1) 2569.830 2498.402 0.402760 0.111004 0.094728 13(1) 11(1) 2494.347 2432.949 0.402414 0.111026 0.094695 13(1) 12(1) 2419.161 2363.009 0.402331 0.111120 0.094883 14(1) 1(1) 4864.707 4647.787 0.399757 0.111653 0.095174 14(1) 2(1) 4190.396 4017.343 0.402483 0.110753 0.094620 14(1) 3(1) 4142.806 3979.137 0.402270 0.110776 0.094649 14(1) 4(1) 4130.936 3973.690 0.402383 0.110734 0.094627 14(1) 5(1) 4076.809 3918.411 0.401561 0.111087 0.094862 14(1) 6(1) 3747.852 3582.300 0.401974 0.110792 0.094645 14(1) 7(1) 2571.567 2497.039 0.403477 0.110812 0.094803 14(1) 8(1) 2530.098 2456.883 0.402306 0.110833 0.094746 14(1) 9(1) 2487.045 2413.339 0.400855 0.110785 0.094580 14(1) 10(1) 2461.276 2382.164 0.401411 0.110934 0.094684 14(1) 11(1) 2385.792 2319.566 0.401066 0.110955 0.094651 14(1) 12(1) 2310.606 2245.231 0.400982 0.111050 0.094839 14(1) 13(1) 2258.481 2197.027 0.401816 0.110821 0.094672 15(1) 1(1) 4855.102 4645.761 0.400679 0.111619 0.095048 15(1) 2(1) 4180.792 4012.194 0.403405 0.110720 0.094495 15(1) 3(1) 4133.202 3974.214 0.403193 0.110742 0.094524 15(1) 4(1) 4121.332 3969.173 0.403305 0.110700 0.094502 15(1) 5(1) 4067.205 3911.520 0.402483 0.111054 0.094737 15(1) 6(1) 3738.247 3575.683 0.402896 0.110759 0.094519 15(1) 7(1) 2561.962 2491.236 0.404399 0.110779 0.094677 15(1) 8(1) 2520.493 2451.148 0.403228 0.110800 0.094620 15(1) 9(1) 2477.441 2410.562 0.401777 0.110752 0.094455 15(1) 10(1) 2451.671 2381.149 0.402334 0.110900 0.094559 15(1) 11(1) 2376.187 2316.406 0.401988 0.110922 0.094526 15(1) 12(1) 2301.002 2242.595 0.401904 0.111016 0.094714 15(1) 13(1) 2248.877 2196.157 0.402738 0.110788 0.094547 15(1) 14(1) 2140.322 2078.502 0.401390 0.110717 0.094503 16(1) 1(1) 4735.540 4532.582 0.400427 0.111720 0.095151 16(1) 2(1) 4061.230 3906.287 0.403153 0.110821 0.094598 16(1) 3(1) 4013.640 3863.009 0.402941 0.110843 0.094627 16(1) 4(1) 4001.770 3860.974 0.403053 0.110801 0.094605 16(1) 5(1) 3947.643 3801.784 0.402231 0.111155 0.094840 16(1) 6(1) 3618.685 3469.380 0.402644 0.110860 0.094623 16(1) 7(1) 2442.400 2381.202 0.404147 0.110880 0.094780 16(1) 8(1) 2400.932 2346.569 0.402976 0.110901 0.094723 16(1) 9(1) 2357.879 2306.465 0.401525 0.110853 0.094558 16(1) 10(1) 2332.109 2275.744 0.402082 0.111001 0.094662 16(1) 11(1) 2256.625 2207.276 0.401736 0.111023 0.094629 16(1) 12(1) 2181.440 2132.362 0.401652 0.111117 0.094817 16(1) 13(1) 2129.315 2092.393 0.402486 0.110888 0.094650 16(1) 14(1) 2020.760 1972.592 0.401138 0.110818 0.094606 16(1) 15(1) 2011.156 1965.934 0.402060 0.110784 0.094481 17(1) 1(1) 4692.098 4479.718 0.399962 0.111698 0.095155 17(1) 2(1) 4017.788 3852.993 0.402688 0.110798 0.094602 17(1) 3(1) 3970.198 3811.972 0.402476 0.110821 0.094631 17(1) 4(1) 3958.328 3807.552 0.402588 0.110779 0.094609 17(1) 5(1) 3904.201 3749.379 0.401766 0.111132 0.094844 17(1) 6(1) 3575.243 3414.557 0.402179 0.110837 0.094626 17(1) 7(1) 2398.958 2331.846 0.403682 0.110857 0.094784 17(1) 8(1) 2357.489 2291.689 0.402511 0.110878 0.094727 17(1) 9(1) 2314.437 2250.785 0.401060 0.110830 0.094562 17(1) 10(1) 2288.667 2221.311 0.401617 0.110979 0.094666 17(1) 11(1) 2213.183 2152.918 0.401271 0.111000 0.094633 17(1) 12(1) 2137.998 2079.521 0.401188 0.111095 0.094821 17(1) 13(1) 2085.873 2035.088 0.402021 0.110866 0.094654 17(1) 14(1) 1977.318 1915.765 0.400673 0.110796 0.094610 17(1) 15(1) 1967.713 1912.635 0.401595 0.110762 0.094485 17(1) 16(1) 1848.152 1804.036 0.401343 0.110863 0.094588 18(1) 1(1) 4548.279 4358.737 0.401808 0.111494 0.094980 18(1) 2(1) 3873.969 3721.928 0.404534 0.110595 0.094427 18(1) 3(1) 3826.379 3683.892 0.404322 0.110617 0.094455 18(1) 4(1) 3814.509 3678.495 0.404434 0.110575 0.094434 18(1) 5(1) 3760.382 3624.752 0.403612 0.110929 0.094669 18(1) 6(1) 3431.424 3285.468 0.404025 0.110634 0.094451 18(1) 7(1) 2255.139 2204.997 0.405528 0.110654 0.094609 18(1) 8(1) 2213.670 2158.935 0.404358 0.110675 0.094552 18(1) 9(1) 2170.618 2125.238 0.402906 0.110627 0.094387 18(1) 10(1) 2144.848 2095.654 0.403463 0.110775 0.094491 18(1) 11(1) 2069.364 2030.651 0.403117 0.110797 0.094458 18(1) 12(1) 1994.179 1956.606 0.403034 0.110891 0.094646 18(1) 13(1) 1942.054 1909.548 0.403867 0.110662 0.094479 18(1) 14(1) 1833.499 1791.469 0.402519 0.110592 0.094435 18(1) 15(1) 1823.894 1784.964 0.403441 0.110558 0.094309 18(1) 16(1) 1704.333 1681.634 0.403189 0.110659 0.094413 18(1) 17(1) 1660.890 1626.524 0.402724 0.110637 0.094416 19(1) 1(1) 4438.206 4238.332 0.401024 0.111267 0.094852 19(1) 2(1) 3763.896 3610.444 0.403750 0.110368 0.094299 19(1) 3(1) 3716.306 3568.111 0.403538 0.110391 0.094328 19(1) 4(1) 3704.436 3564.969 0.403651 0.110349 0.094306 19(1) 5(1) 3650.309 3506.862 0.402829 0.110702 0.094541 19(1) 6(1) 3321.351 3173.653 0.403241 0.110407 0.094323 19(1) 7(1) 2145.066 2088.735 0.404745 0.110427 0.094481 19(1) 8(1) 2103.598 2048.328 0.403574 0.110448 0.094424 19(1) 9(1) 2060.545 2009.983 0.402123 0.110400 0.094259 19(1) 10(1) 2034.775 1978.879 0.402679 0.110548 0.094363 19(1) 11(1) 1959.291 1910.104 0.402333 0.110570 0.094330 19(1) 12(1) 1884.106 1835.414 0.402250 0.110664 0.094518 19(1) 13(1) 1831.981 1792.877 0.403083 0.110436 0.094351 19(1) 14(1) 1723.426 1675.250 0.401735 0.110366 0.094307 19(1) 15(1) 1713.822 1670.318 0.402657 0.110332 0.094182 19(1) 16(1) 1594.260 1562.536 0.402405 0.110433 0.094285 19(1) 17(1) 1550.818 1507.519 0.401940 0.110411 0.094289 19(1) 18(1) 1406.999 1378.111 0.403786 0.110207 0.094114 20(1) 1(1) 4258.034 4068.193 0.402533 0.111396 0.094991 20(1) 2(1) 3583.724 3437.237 0.405260 0.110496 0.094438 20(1) 3(1) 3536.134 3397.429 0.405047 0.110519 0.094467 20(1) 4(1) 3524.264 3393.188 0.405160 0.110477 0.094445 20(1) 5(1) 3470.137 3336.380 0.404338 0.110830 0.094680 20(1) 6(1) 3141.179 3002.510 0.404751 0.110535 0.094462 20(1) 7(1) 1964.894 1917.548 0.406254 0.110555 0.094620 20(1) 8(1) 1923.425 1877.670 0.405083 0.110576 0.094563 20(1) 9(1) 1880.373 1836.955 0.403632 0.110528 0.094398 20(1) 10(1) 1854.603 1808.481 0.404188 0.110677 0.094502 20(1) 11(1) 1779.119 1741.246 0.403842 0.110698 0.094469 20(1) 12(1) 1703.934 1666.334 0.403759 0.110793 0.094657 20(1) 13(1) 1651.809 1621.810 0.404593 0.110564 0.094490 20(1) 14(1) 1543.254 1502.818 0.403244 0.110494 0.094446 20(1) 15(1) 1533.649 1499.783 0.404166 0.110460 0.094321 20(1) 16(1) 1414.088 1394.096 0.403914 0.110561 0.094424 20(1) 17(1) 1370.646 1338.082 0.403450 0.110539 0.094428 20(1) 18(1) 1226.826 1212.440 0.405296 0.110335 0.094253 20(1) 19(1) 1116.754 1095.138 0.404512 0.110109 0.094125 21(1) 1(1) 4180.124 3987.050 0.404990 0.110234 0.094387 21(1) 2(1) 3505.814 3325.403 0.407716 0.109335 0.093834 21(1) 3(1) 3458.224 3283.192 0.407504 0.109357 0.093862 21(1) 4(1) 3446.354 3280.903 0.407617 0.109315 0.093841 21(1) 5(1) 3392.227 3234.881 0.406795 0.109669 0.094076 21(1) 6(1) 3063.269 2890.724 0.407207 0.109374 0.093858 21(1) 7(1) 1886.984 1807.784 0.408711 0.109394 0.094016 21(1) 8(1) 1845.515 1768.177 0.407540 0.109415 0.093959 21(1) 9(1) 1802.463 1723.147 0.406089 0.109367 0.093794 21(1) 10(1) 1776.693 1698.779 0.406645 0.109515 0.093898 21(1) 11(1) 1701.209 1634.850 0.406299 0.109537 0.093865 21(1) 12(1) 1626.024 1563.149 0.406216 0.109631 0.094053 21(1) 13(1) 1573.899 1516.203 0.407049 0.109403 0.093886 21(1) 14(1) 1465.344 1394.252 0.405701 0.109332 0.093842 21(1) 15(1) 1455.739 1391.311 0.406623 0.109299 0.093716 21(1) 16(1) 1336.178 1289.023 0.406371 0.109400 0.093820 21(1) 17(1) 1292.735 1232.232 0.405906 0.109377 0.093823 21(1) 18(1) 1148.916 1093.596 0.407752 0.109174 0.093648 21(1) 19(1) 1038.844 984.983 0.406969 0.108947 0.093521 21(1) 20(1) 858.672 808.149 0.408478 0.109075 0.093660 22(1) 1(1) 4060.800 3869.441 0.400784 0.111835 0.095213 22(1) 2(1) 3386.489 3240.221 0.403510 0.110935 0.094660 22(1) 3(1) 3338.899 3199.893 0.403298 0.110958 0.094688 22(1) 4(1) 3327.029 3196.162 0.403410 0.110916 0.094667 22(1) 5(1) 3272.902 3137.387 0.402589 0.111269 0.094902 22(1) 6(1) 2943.945 2804.620 0.403001 0.110974 0.094684 22(1) 7(1) 1767.660 1720.987 0.404504 0.110994 0.094842 22(1) 8(1) 1726.191 1680.685 0.403334 0.111015 0.094785 22(1) 9(1) 1683.138 1640.655 0.401882 0.110967 0.094620 22(1) 10(1) 1657.368 1610.002 0.402439 0.111116 0.094724 22(1) 11(1) 1581.885 1542.966 0.402093 0.111137 0.094691 22(1) 12(1) 1506.699 1469.387 0.402010 0.111232 0.094879 22(1) 13(1) 1454.574 1424.813 0.402843 0.111003 0.094712 22(1) 14(1) 1346.020 1307.168 0.401495 0.110933 0.094668 22(1) 15(1) 1336.415 1302.668 0.402417 0.110899 0.094543 22(1) 16(1) 1216.853 1194.715 0.402165 0.111000 0.094646 22(1) 17(1) 1173.411 1138.670 0.401700 0.110978 0.094649 22(1) 18(1) 1029.592 1014.059 0.403546 0.110774 0.094474 22(1) 19(1) 919.519 898.962 0.402762 0.110548 0.094347 22(1) 20(1) 739.347 729.004 0.404272 0.110676 0.094486 22(1) 21(1) 661.437 617.883 0.406728 0.109514 0.093881 23(1) 1(1) 3954.863 3542.537 0.399786 0.112212 0.095827 23(1) 2(1) 3280.553 2930.518 0.402512 0.111313 0.095274 23(1) 3(1) 3232.963 2885.674 0.402300 0.111336 0.095303 23(1) 4(1) 3221.093 2883.341 0.402413 0.111294 0.095281 23(1) 5(1) 3166.966 2816.738 0.401591 0.111647 0.095516 23(1) 6(1) 2838.008 2477.340 0.402003 0.111352 0.095298 23(1) 7(1) 1661.723 1408.647 0.403507 0.111372 0.095456 23(1) 8(1) 1620.255 1368.568 0.402336 0.111393 0.095399 23(1) 9(1) 1577.202 1328.843 0.400885 0.111345 0.095234 23(1) 10(1) 1551.432 1292.135 0.401441 0.111493 0.095338 23(1) 11(1) 1475.948 1226.318 0.401095 0.111515 0.095305 23(1) 12(1) 1400.763 1147.460 0.401012 0.111609 0.095493 23(1) 13(1) 1348.638 1114.123 0.401845 0.111381 0.095326 23(1) 14(1) 1240.083 988.993 0.400497 0.111311 0.095282 23(1) 15(1) 1230.479 993.970 0.401419 0.111277 0.095157 23(1) 16(1) 1110.917 877.425 0.401167 0.111378 0.095260 23(1) 17(1) 1067.475 816.514 0.400702 0.111356 0.095264 23(1) 18(1) 923.656 716.836 0.402548 0.111152 0.095089 23(1) 19(1) 813.583 584.196 0.401765 0.110925 0.094961 23(1) 20(1) 633.411 412.509 0.403274 0.111053 0.095100 23(1) 21(1) 555.501 318.571 0.405731 0.109892 0.094496 23(1) 22(1) 436.176 207.432 0.401524 0.111493 0.095322 24(1) 1(1) 3918.157 3650.986 0.404305 0.111153 0.094918 24(1) 2(1) 3243.847 3025.970 0.407031 0.110254 0.094365 24(1) 3(1) 3196.257 2984.787 0.406819 0.110277 0.094394 24(1) 4(1) 3184.387 2981.270 0.406931 0.110235 0.094372 24(1) 5(1) 3130.260 2922.788 0.406110 0.110588 0.094607 24(1) 6(1) 2801.302 2583.549 0.406522 0.110293 0.094389 24(1) 7(1) 1625.017 1505.459 0.408025 0.110313 0.094547 24(1) 8(1) 1583.548 1465.958 0.406855 0.110334 0.094490 24(1) 9(1) 1540.496 1426.551 0.405403 0.110286 0.094325 24(1) 10(1) 1514.726 1395.158 0.405960 0.110434 0.094429 24(1) 11(1) 1439.242 1328.614 0.405614 0.110456 0.094396 24(1) 12(1) 1364.057 1254.662 0.405531 0.110550 0.094584 24(1) 13(1) 1311.932 1209.380 0.406364 0.110322 0.094417 24(1) 14(1) 1203.377 1091.292 0.405016 0.110252 0.094373 24(1) 15(1) 1193.772 1086.178 0.405938 0.110218 0.094248 24(1) 16(1) 1074.211 982.576 0.405686 0.110319 0.094351 24(1) 17(1) 1030.769 924.680 0.405221 0.110297 0.094355 24(1) 18(1) 886.949 798.509 0.407067 0.110093 0.094180 24(1) 19(1) 776.877 684.240 0.406283 0.109866 0.094052 24(1) 20(1) 596.705 510.234 0.407793 0.109995 0.094191 24(1) 21(1) 518.795 399.483 0.410249 0.108833 0.093587 24(1) 22(1) 399.470 309.431 0.406043 0.110434 0.094413 24(1) 23(1) 293.534 -101.304 0.405045 0.110811 0.095027 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20936D+03 kJ/mol ZPE(anh)= 0.20563D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.16765D-35 0.95399D-35 QZvib 0.79987D+01 0.10110D+02 Energy 0.22408D+03 0.21937D+03 kJ/mol Enthalpy 0.22656D+03 0.22184D+03 kJ/mol Entropy 0.31114D+03 0.30977D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70947D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79261D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.16765D-35 0.95399D-35 QZvib 0.79987D+01 0.10110D+02 Energy 0.22408D+03 0.21937D+03 kJ/mol Enthalpy 0.22656D+03 0.22184D+03 kJ/mol Entropy 0.31114D+03 0.30977D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70947D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79261D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.83915D-20 0.20369D-19 QZvib 0.62417D+02 0.61771D+02 Energy 0.24340D+03 0.23745D+03 kJ/mol Enthalpy 0.24756D+03 0.24161D+03 kJ/mol Entropy 0.36412D+03 0.35959D+03 J/(mol K) Sp.Heat(V) 0.11281D+03 0.10673D+03 J/(mol K) Sp.Heat(P) 0.12112D+03 0.11505D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11427D-06 0.11792D-06 QZvib 0.98549D+04 0.64936D+04 Energy 0.31426D+03 0.30533D+03 kJ/mol Enthalpy 0.32257D+03 0.31364D+03 kJ/mol Entropy 0.46607D+03 0.45741D+03 J/(mol K) Sp.Heat(V) 0.16388D+03 0.15798D+03 J/(mol K) Sp.Heat(P) 0.17219D+03 0.16629D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44963D-01 0.30793D-01 QZvib 0.87769D+06 0.44572D+06 Energy 0.40308D+03 0.39111D+03 kJ/mol Enthalpy 0.41555D+03 0.40358D+03 kJ/mol Entropy 0.54113D+03 0.53001D+03 J/(mol K) Sp.Heat(V) 0.18865D+03 0.18233D+03 J/(mol K) Sp.Heat(P) 0.19696D+03 0.19064D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.14716D+03 0.76989D+02 QZvib 0.43216D+08 0.18067D+08 Energy 0.50097D+03 0.48571D+03 kJ/mol Enthalpy 0.51760D+03 0.50234D+03 kJ/mol Entropy 0.59976D+03 0.58675D+03 J/(mol K) Sp.Heat(V) 0.20161D+03 0.19477D+03 J/(mol K) Sp.Heat(P) 0.20992D+03 0.20308D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.140790D-01 0.139285D-01 0.285588D-02 2(1) -0.412873D-02 -0.312601D-02 0.151179D-01 3(1) 0.131422D-01 -0.229034D-01 -0.901941D-02 4(1) -0.632545D-02 -0.642550D-02 0.162147D-02 5(1) 0.565488D-02 -0.153939D-01 0.265051D-01 6(1) -0.215245D-02 -0.403642D-02 0.322935D-02 7(1) -0.650441D-02 -0.102582D-02 -0.680474D-02 8(1) -0.128876D-01 -0.130474D-01 -0.788845D-02 9(1) -0.238367D-01 -0.212016D-01 0.691391D-02 10(1) 0.153864D-01 0.105843D-01 -0.511144D-02 11(1) 0.134956D-01 -0.293618D-01 0.180032D-02 12(1) 0.281263D-02 0.141789D-01 -0.571541D-02 13(1) 0.185755D-01 0.163149D-01 -0.949820D-02 14(1) 0.360597D-01 0.552339D-01 -0.243100D-01 15(1) -0.187089D-01 -0.262517D-01 -0.680793D-02 16(1) 0.223916D-01 0.215701D-01 -0.151638D-01 17(1) -0.127449D-01 -0.128971D-01 0.121134D-02 18(1) 0.148095D-02 0.727063D-02 0.378908D-02 19(1) -0.205435D-01 0.121738D-01 -0.115067D-01 20(1) 0.340562D-01 -0.661083D-03 0.192061D-01 21(1) -0.818737D-01 -0.322552D-01 -0.873488D-01 22(1) 0.917749D-02 -0.613853D-02 0.995413D-02 23(1) -0.164323D+00 -0.846390D-01 -0.165018D+00 24(1) -0.120977D+00 -0.104164D+00 -0.115507D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730219D-03 0.462241D-02 0.662587D-03 2(2) 0.119481D-05 -0.170805D-02 -0.180928D-02 3(2) 0.143906D-02 -0.140741D-02 0.277462D-03 4(2) 0.732599D-03 -0.179737D-02 -0.438924D-03 5(2) 0.418891D-03 0.487627D-04 0.170523D-02 6(2) -0.663049D-03 0.150480D-02 -0.103984D-02 7(2) -0.394090D-02 0.259044D-02 0.315639D-02 8(2) -0.542569D-03 0.452588D-02 0.158378D-02 9(2) -0.293420D-02 0.402613D-02 -0.335856D-02 10(2) -0.873448D-03 0.249747D-02 -0.253225D-02 11(2) -0.872024D-03 0.836951D-03 -0.245262D-03 12(2) -0.687658D-03 -0.433806D-03 0.202216D-04 13(2) -0.350481D-03 0.100260D-02 0.469100D-03 14(2) -0.289748D-02 -0.350533D-02 0.169677D-02 15(2) -0.117250D-02 0.657680D-03 0.981444D-04 16(2) -0.127579D-02 0.207443D-02 -0.424237D-03 17(2) -0.176473D-02 0.118861D-03 0.512418D-03 18(2) -0.234292D-02 -0.127499D-02 -0.195152D-02 19(2) -0.746962D-03 0.915324D-03 0.315252D-03 20(2) -0.107887D-03 -0.193157D-03 -0.723078D-03 21(2) -0.902086D-02 0.789812D-02 0.881767D-02 22(2) -0.238935D-03 -0.140095D-03 -0.355755D-03 23(2) -0.285380D-01 -0.148277D-02 -0.294627D-01 24(2) -0.783832D-02 0.337756D-02 -0.115036D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.254228D-05 0.168010D-03 -0.633860D-04 3(1) 1(1) 0.283829D-03 -0.342808D-03 0.132253D-03 3(1) 2(1) -0.374521D-03 -0.692018D-03 0.419451D-03 4(1) 1(1) -0.372755D-04 0.411100D-03 -0.812977D-04 4(1) 2(1) -0.339163D-03 -0.859814D-03 0.197033D-02 4(1) 3(1) -0.188045D-02 0.179941D-03 0.985305D-05 5(1) 1(1) -0.197944D-03 0.405191D-03 -0.202068D-03 5(1) 2(1) 0.257793D-03 0.448827D-03 0.363750D-03 5(1) 3(1) 0.294775D-03 0.355716D-03 -0.156373D-02 5(1) 4(1) -0.137474D-03 0.642596D-03 0.479374D-03 6(1) 1(1) 0.203297D-04 -0.535639D-04 0.392173D-05 6(1) 2(1) 0.808928D-04 -0.247270D-03 0.334019D-03 6(1) 3(1) 0.224066D-04 -0.306169D-04 -0.491475D-04 6(1) 4(1) 0.176641D-03 -0.107375D-03 -0.118917D-03 6(1) 5(1) -0.139847D-04 0.222840D-04 -0.145065D-04 7(1) 1(1) -0.365687D-03 0.367998D-03 0.115410D-03 7(1) 2(1) 0.492594D-04 0.104540D-03 0.311363D-03 7(1) 3(1) 0.162478D-02 -0.100987D-02 -0.118153D-02 7(1) 4(1) -0.114874D-02 0.103138D-02 0.639310D-03 7(1) 5(1) 0.848592D-03 -0.627491D-03 0.224147D-02 7(1) 6(1) 0.195736D-04 -0.930303D-04 0.775763D-04 8(1) 1(1) 0.218042D-03 0.362297D-03 0.515282D-05 8(1) 2(1) 0.497108D-03 0.843977D-03 -0.207150D-02 8(1) 3(1) 0.427175D-03 0.635671D-03 -0.183206D-03 8(1) 4(1) 0.468357D-03 0.899767D-03 0.605950D-03 8(1) 5(1) -0.170248D-04 -0.352582D-03 0.508112D-03 8(1) 6(1) -0.117029D-03 -0.925814D-06 0.205563D-03 8(1) 7(1) -0.174918D-03 -0.751890D-03 0.105168D-02 9(1) 1(1) 0.289358D-03 0.241834D-02 0.986520D-04 9(1) 2(1) 0.532700D-04 -0.165942D-03 0.112150D-02 9(1) 3(1) -0.268274D-03 -0.603009D-04 -0.283115D-03 9(1) 4(1) 0.257569D-03 -0.442047D-03 -0.485974D-03 9(1) 5(1) -0.727028D-03 -0.816474D-04 0.320245D-03 9(1) 6(1) 0.469401D-04 -0.361103D-03 0.220129D-03 9(1) 7(1) -0.161168D-02 -0.201699D-02 0.203132D-02 9(1) 8(1) -0.481868D-03 0.312071D-03 0.832662D-03 10(1) 1(1) -0.165239D-02 -0.234092D-02 -0.383459D-04 10(1) 2(1) 0.452492D-03 0.404676D-03 0.488280D-03 10(1) 3(1) 0.331855D-03 -0.617833D-04 -0.373062D-03 10(1) 4(1) -0.122725D-03 0.489084D-03 -0.353327D-03 10(1) 5(1) -0.170150D-03 0.668087D-04 0.260895D-03 10(1) 6(1) 0.633935D-04 0.159601D-03 -0.255077D-03 10(1) 7(1) 0.411824D-03 -0.879241D-04 -0.248208D-02 10(1) 8(1) 0.181442D-03 0.234826D-04 0.918637D-03 10(1) 9(1) 0.607340D-03 0.823051D-03 -0.501765D-02 11(1) 1(1) 0.110812D-02 0.750526D-03 -0.314244D-04 11(1) 2(1) 0.428030D-03 -0.261503D-03 0.103932D-02 11(1) 3(1) -0.326923D-03 0.695170D-05 -0.344403D-03 11(1) 4(1) 0.251782D-03 -0.664540D-03 -0.173243D-03 11(1) 5(1) -0.207951D-03 0.271632D-03 0.150406D-02 11(1) 6(1) -0.789025D-04 0.529645D-03 -0.472788D-03 11(1) 7(1) 0.488409D-03 -0.670233D-03 0.150491D-02 11(1) 8(1) -0.170377D-02 0.402849D-03 -0.360412D-03 11(1) 9(1) 0.750703D-03 -0.482905D-03 -0.242729D-03 11(1) 10(1) -0.193219D-03 -0.135550D-02 -0.566890D-03 12(1) 1(1) -0.560957D-03 -0.436092D-03 -0.905414D-04 12(1) 2(1) -0.819415D-03 -0.268895D-04 -0.549206D-03 12(1) 3(1) 0.276503D-03 -0.505349D-03 0.536947D-03 12(1) 4(1) 0.598281D-04 -0.875880D-04 0.451714D-03 12(1) 5(1) -0.170224D-03 0.160135D-03 -0.151445D-02 12(1) 6(1) -0.774301D-03 0.741154D-03 0.268433D-03 12(1) 7(1) 0.476631D-04 -0.488486D-03 -0.114518D-03 12(1) 8(1) -0.112625D-03 -0.822647D-04 0.143513D-03 12(1) 9(1) 0.500763D-03 -0.422502D-03 -0.388130D-03 12(1) 10(1) -0.558411D-03 0.791609D-03 0.120244D-03 12(1) 11(1) 0.459750D-03 -0.104455D-02 0.973536D-04 13(1) 1(1) -0.205945D-02 -0.132055D-02 0.157595D-03 13(1) 2(1) 0.261666D-03 -0.247129D-03 -0.191663D-03 13(1) 3(1) 0.678108D-03 -0.806861D-03 -0.398706D-03 13(1) 4(1) -0.104058D-03 0.671330D-03 0.551537D-03 13(1) 5(1) 0.694478D-03 -0.151220D-03 0.681848D-03 13(1) 6(1) 0.451841D-03 0.115236D-03 -0.497259D-03 13(1) 7(1) 0.106033D-03 0.395076D-03 0.934095D-03 13(1) 8(1) -0.106118D-02 0.632571D-04 -0.400620D-03 13(1) 9(1) -0.482533D-03 -0.104091D-02 -0.446471D-03 13(1) 10(1) -0.669434D-03 0.241135D-02 0.113940D-02 13(1) 11(1) 0.614939D-03 -0.200539D-02 -0.102148D-02 13(1) 12(1) 0.199068D-03 0.573194D-03 0.382683D-03 14(1) 1(1) 0.425863D-03 0.151573D-03 -0.332888D-03 14(1) 2(1) 0.380944D-03 -0.579906D-03 -0.828070D-03 14(1) 3(1) -0.575304D-03 0.185737D-03 0.929066D-03 14(1) 4(1) 0.171515D-03 -0.799110D-03 0.169339D-03 14(1) 5(1) -0.662984D-04 0.120083D-02 -0.225458D-02 14(1) 6(1) 0.809622D-03 -0.615722D-04 -0.728873D-03 14(1) 7(1) -0.503435D-03 -0.323269D-05 -0.208549D-03 14(1) 8(1) -0.514939D-03 -0.272170D-03 0.352172D-03 14(1) 9(1) 0.269460D-02 0.303261D-03 0.185575D-03 14(1) 10(1) -0.481765D-03 -0.638882D-03 0.131411D-02 14(1) 11(1) 0.115861D-02 -0.954679D-04 -0.701532D-03 14(1) 12(1) -0.646284D-03 -0.291761D-03 0.708640D-03 14(1) 13(1) -0.999129D-05 0.387120D-03 -0.454051D-03 15(1) 1(1) 0.721367D-03 0.163756D-03 -0.156387D-03 15(1) 2(1) -0.142329D-03 -0.107749D-02 -0.494136D-03 15(1) 3(1) 0.256916D-03 -0.107427D-02 0.299095D-03 15(1) 4(1) -0.490655D-03 -0.778297D-03 0.937638D-03 15(1) 5(1) 0.219387D-03 -0.468866D-03 -0.397886D-03 15(1) 6(1) 0.129366D-02 -0.940282D-03 -0.396822D-03 15(1) 7(1) 0.133178D-02 -0.250521D-03 0.477794D-03 15(1) 8(1) 0.313327D-03 0.397674D-03 0.155704D-02 15(1) 9(1) -0.105138D-02 0.152140D-03 -0.201025D-03 15(1) 10(1) -0.257959D-03 -0.792927D-03 -0.135237D-02 15(1) 11(1) -0.278830D-03 0.482226D-03 0.390283D-03 15(1) 12(1) -0.191119D-03 0.118368D-02 -0.746093D-03 15(1) 13(1) 0.509854D-03 -0.909527D-03 -0.689457D-03 15(1) 14(1) 0.140364D-02 0.193547D-02 -0.716217D-03 16(1) 1(1) -0.990773D-03 -0.401011D-04 0.131641D-03 16(1) 2(1) -0.131170D-03 -0.298144D-03 0.500624D-03 16(1) 3(1) -0.141520D-03 -0.246283D-03 0.518091D-03 16(1) 4(1) 0.476168D-04 -0.122175D-02 -0.408110D-03 16(1) 5(1) -0.876748D-03 0.840551D-03 0.245667D-03 16(1) 6(1) 0.107784D-02 -0.338011D-03 -0.603173D-03 16(1) 7(1) 0.543076D-03 -0.701869D-03 -0.362099D-03 16(1) 8(1) 0.615389D-03 -0.979307D-04 0.153877D-03 16(1) 9(1) 0.129431D-03 0.110149D-04 -0.750361D-03 16(1) 10(1) 0.390567D-04 0.119100D-02 0.122055D-02 16(1) 11(1) -0.111378D-02 0.149951D-02 0.162687D-04 16(1) 12(1) 0.193214D-03 0.172377D-03 0.405262D-03 16(1) 13(1) -0.835172D-03 0.149371D-02 0.144447D-02 16(1) 14(1) -0.511570D-03 -0.697715D-03 0.771712D-03 16(1) 15(1) -0.628258D-04 -0.909603D-04 -0.482544D-03 17(1) 1(1) -0.194573D-03 0.615722D-04 0.935608D-04 17(1) 2(1) 0.257668D-03 -0.562240D-03 0.839615D-03 17(1) 3(1) 0.235320D-03 -0.857263D-03 -0.163229D-03 17(1) 4(1) 0.110616D-03 -0.649137D-03 0.253174D-03 17(1) 5(1) -0.491547D-03 -0.576633D-03 0.839951D-03 17(1) 6(1) 0.973981D-03 -0.924108D-04 -0.580064D-03 17(1) 7(1) -0.785347D-03 0.859508D-04 -0.584597D-03 17(1) 8(1) -0.138419D-02 -0.585273D-03 0.237280D-03 17(1) 9(1) -0.318650D-03 -0.144672D-02 0.569726D-03 17(1) 10(1) 0.525537D-03 -0.410486D-03 -0.131839D-04 17(1) 11(1) 0.484378D-03 -0.205229D-02 -0.132084D-03 17(1) 12(1) -0.880488D-03 -0.639446D-03 -0.305233D-03 17(1) 13(1) -0.206945D-03 -0.763952D-03 0.861460D-04 17(1) 14(1) 0.148690D-02 0.402993D-02 -0.119289D-02 17(1) 15(1) -0.217638D-02 -0.174964D-02 0.695844D-03 17(1) 16(1) 0.109261D-03 -0.277081D-03 -0.490863D-03 18(1) 1(1) 0.348438D-03 -0.862044D-04 -0.228204D-03 18(1) 2(1) 0.413535D-03 -0.366892D-03 -0.113854D-03 18(1) 3(1) 0.563987D-03 -0.339545D-04 -0.596873D-03 18(1) 4(1) 0.652658D-03 0.985506D-04 -0.398487D-03 18(1) 5(1) 0.623669D-03 -0.129037D-03 -0.504656D-04 18(1) 6(1) 0.723137D-03 0.305779D-03 -0.744251D-03 18(1) 7(1) -0.280377D-03 0.244344D-03 0.462582D-03 18(1) 8(1) 0.549407D-03 0.171451D-02 -0.239165D-02 18(1) 9(1) -0.536508D-05 0.633958D-03 0.150525D-03 18(1) 10(1) -0.682546D-04 0.218835D-03 -0.491357D-03 18(1) 11(1) 0.513504D-04 -0.343469D-03 0.629917D-03 18(1) 12(1) 0.101659D-02 -0.100795D-02 -0.438583D-03 18(1) 13(1) -0.833599D-04 -0.247922D-03 -0.139719D-03 18(1) 14(1) -0.175190D-02 -0.101632D-02 0.462406D-03 18(1) 15(1) 0.530187D-04 0.122790D-02 -0.243598D-03 18(1) 16(1) -0.550638D-04 -0.383924D-03 -0.511184D-03 18(1) 17(1) -0.407016D-04 0.122221D-02 -0.101379D-02 19(1) 1(1) 0.792713D-04 0.337597D-03 0.214281D-03 19(1) 2(1) 0.244681D-03 0.135835D-04 -0.345144D-03 19(1) 3(1) -0.152178D-03 0.537459D-03 0.610776D-03 19(1) 4(1) -0.344852D-03 0.192119D-03 -0.241729D-03 19(1) 5(1) -0.613938D-03 0.526840D-03 -0.413666D-03 19(1) 6(1) -0.341866D-03 0.691968D-03 -0.233080D-03 19(1) 7(1) 0.323886D-03 -0.302203D-03 -0.610615D-03 19(1) 8(1) -0.497983D-03 0.131211D-02 0.601882D-03 19(1) 9(1) -0.543614D-03 0.676160D-03 -0.305028D-03 19(1) 10(1) -0.233993D-03 0.154103D-03 0.789359D-04 19(1) 11(1) 0.136985D-02 -0.712160D-03 -0.756053D-03 19(1) 12(1) -0.160838D-03 -0.624115D-04 -0.178544D-05 19(1) 13(1) -0.120457D-02 0.534221D-03 0.383024D-03 19(1) 14(1) -0.461495D-03 -0.242779D-03 0.124503D-02 19(1) 15(1) -0.227681D-03 -0.895840D-04 0.820991D-03 19(1) 16(1) 0.751830D-03 0.114969D-03 0.663660D-04 19(1) 17(1) -0.101858D-02 -0.317165D-03 0.701518D-03 19(1) 18(1) 0.102603D-01 0.858648D-02 -0.258987D-02 20(1) 1(1) 0.361792D-03 -0.328770D-03 -0.267683D-03 20(1) 2(1) 0.409300D-03 0.142341D-02 0.489481D-03 20(1) 3(1) 0.144402D-02 0.115986D-03 0.308443D-03 20(1) 4(1) -0.507902D-03 0.850891D-03 -0.217333D-03 20(1) 5(1) -0.100851D-02 -0.205020D-03 -0.286718D-03 20(1) 6(1) 0.240939D-03 -0.389538D-03 0.106783D-03 20(1) 7(1) 0.321735D-04 -0.109488D-04 -0.956512D-03 20(1) 8(1) -0.264158D-03 -0.849797D-03 0.168471D-02 20(1) 9(1) -0.129592D-02 -0.833007D-03 0.325237D-03 20(1) 10(1) 0.297095D-03 -0.941338D-03 0.460255D-03 20(1) 11(1) -0.141257D-02 0.975128D-03 0.207765D-04 20(1) 12(1) -0.106204D-02 0.492343D-04 0.427558D-03 20(1) 13(1) -0.763564D-03 -0.162135D-04 -0.975717D-04 20(1) 14(1) 0.162190D-03 -0.765913D-03 -0.543204D-03 20(1) 15(1) -0.119293D-02 -0.293822D-03 -0.478045D-03 20(1) 16(1) 0.124163D-01 0.883599D-02 -0.409953D-02 20(1) 17(1) -0.338677D-02 0.759746D-03 0.107571D-02 20(1) 18(1) 0.923277D-03 0.738589D-03 -0.487092D-03 20(1) 19(1) -0.132370D-02 -0.337594D-02 -0.431831D-03 21(1) 1(1) 0.413127D-02 0.408993D-02 0.265707D-02 21(1) 2(1) 0.451393D-04 -0.336926D-03 -0.269185D-03 21(1) 3(1) 0.773590D-03 -0.126123D-02 0.323652D-03 21(1) 4(1) -0.249436D-04 0.183547D-03 0.470620D-04 21(1) 5(1) 0.134906D-03 0.624307D-03 -0.484926D-03 21(1) 6(1) 0.108599D-02 0.458342D-03 -0.111015D-02 21(1) 7(1) -0.229155D-03 -0.787568D-04 -0.667591D-03 21(1) 8(1) 0.589844D-03 0.376571D-03 -0.244415D-03 21(1) 9(1) 0.179905D-02 0.741874D-03 -0.247936D-03 21(1) 10(1) -0.356574D-02 -0.459543D-03 -0.839831D-03 21(1) 11(1) 0.162749D-02 0.397830D-03 0.978791D-04 21(1) 12(1) 0.739651D-03 -0.768396D-04 0.174476D-03 21(1) 13(1) -0.506068D-02 -0.232722D-02 0.639679D-03 21(1) 14(1) -0.350093D-03 -0.590336D-03 0.220728D-02 21(1) 15(1) 0.811342D-02 0.787937D-02 -0.333204D-02 21(1) 16(1) -0.399694D-02 -0.452240D-02 0.972692D-03 21(1) 17(1) -0.838647D-03 0.276556D-02 -0.902938D-03 21(1) 18(1) 0.446081D-02 0.314814D-02 -0.263289D-02 21(1) 19(1) 0.136845D-02 0.273711D-02 -0.706947D-03 21(1) 20(1) 0.930028D-02 0.635866D-02 -0.354270D-02 22(1) 1(1) -0.668739D-03 -0.662713D-03 -0.565117D-03 22(1) 2(1) -0.612594D-03 -0.445630D-03 -0.687687D-03 22(1) 3(1) 0.125803D-02 -0.589878D-03 0.883177D-03 22(1) 4(1) -0.110378D-02 0.295446D-03 -0.736304D-03 22(1) 5(1) -0.826773D-03 0.735834D-03 -0.158648D-03 22(1) 6(1) -0.328682D-04 -0.305573D-03 0.423324D-04 22(1) 7(1) 0.128523D-04 -0.328858D-03 -0.614391D-03 22(1) 8(1) -0.273158D-03 0.485404D-03 -0.697764D-03 22(1) 9(1) -0.975923D-04 0.579614D-03 0.677020D-03 22(1) 10(1) 0.134754D-02 0.464425D-03 -0.776102D-04 22(1) 11(1) -0.202491D-02 0.563635D-03 -0.296574D-03 22(1) 12(1) 0.310683D-03 -0.719828D-03 -0.115983D-03 22(1) 13(1) 0.352192D-03 0.442589D-03 -0.966001D-04 22(1) 14(1) -0.214665D-02 0.772520D-03 -0.152975D-03 22(1) 15(1) 0.231141D-02 -0.858487D-03 0.199429D-03 22(1) 16(1) 0.147862D-02 0.407354D-02 -0.147333D-02 22(1) 17(1) 0.290902D-04 0.939028D-03 0.147138D-03 22(1) 18(1) -0.280167D-02 -0.306074D-02 0.585044D-03 22(1) 19(1) 0.167050D-02 0.285604D-02 0.913769D-03 22(1) 20(1) -0.760062D-03 0.524940D-03 0.903641D-03 22(1) 21(1) 0.343972D-02 -0.659903D-02 0.235257D-02 23(1) 1(1) 0.134526D-02 0.219220D-02 0.169923D-02 23(1) 2(1) -0.119670D-02 0.131367D-02 0.346166D-03 23(1) 3(1) -0.309320D-03 0.296267D-03 -0.411353D-03 23(1) 4(1) -0.161820D-03 0.129266D-03 0.545255D-03 23(1) 5(1) 0.115002D-02 -0.109617D-03 0.437902D-03 23(1) 6(1) -0.487543D-03 -0.790699D-03 -0.164851D-03 23(1) 7(1) -0.162502D-03 -0.240262D-03 -0.132144D-03 23(1) 8(1) 0.559201D-04 -0.566604D-03 0.144988D-02 23(1) 9(1) 0.254816D-02 0.152757D-02 -0.856492D-03 23(1) 10(1) -0.222920D-02 -0.139945D-02 -0.127247D-03 23(1) 11(1) 0.119254D-02 0.735715D-03 -0.694715D-03 23(1) 12(1) -0.342507D-02 0.262757D-02 -0.278222D-03 23(1) 13(1) 0.631160D-03 0.179596D-03 -0.639088D-03 23(1) 14(1) 0.137015D-02 -0.363093D-03 0.754664D-03 23(1) 15(1) 0.609020D-03 0.296186D-02 -0.660692D-03 23(1) 16(1) -0.617277D-03 0.344553D-03 0.597096D-03 23(1) 17(1) 0.286383D-02 0.174575D-02 -0.462995D-03 23(1) 18(1) 0.232216D-02 0.453910D-02 0.624897D-03 23(1) 19(1) -0.633187D-03 -0.960573D-03 0.737620D-04 23(1) 20(1) 0.252286D-02 0.311368D-02 -0.342960D-02 23(1) 21(1) 0.271397D-02 0.531550D-02 0.183563D-01 23(1) 22(1) 0.163018D-02 0.386583D-02 0.194883D-03 24(1) 1(1) 0.266988D-02 0.377769D-02 0.104621D-02 24(1) 2(1) -0.841564D-03 0.401718D-03 -0.462347D-03 24(1) 3(1) -0.275078D-04 -0.161380D-03 0.529448D-03 24(1) 4(1) 0.495516D-03 0.887923D-03 -0.461392D-03 24(1) 5(1) -0.149927D-02 0.818339D-03 0.174476D-02 24(1) 6(1) -0.186445D-03 -0.112618D-02 0.435189D-03 24(1) 7(1) -0.732357D-03 -0.232938D-03 -0.527660D-03 24(1) 8(1) 0.425840D-03 -0.131496D-03 0.225485D-03 24(1) 9(1) 0.763064D-03 0.177587D-02 0.289406D-03 24(1) 10(1) -0.341146D-02 -0.211326D-02 -0.178699D-02 24(1) 11(1) 0.449783D-02 0.211640D-02 -0.196628D-02 24(1) 12(1) 0.281196D-03 0.517089D-03 -0.489507D-03 24(1) 13(1) 0.345406D-03 0.862623D-03 -0.183339D-02 24(1) 14(1) 0.422664D-02 0.563310D-03 -0.774447D-03 24(1) 15(1) -0.142347D-03 0.318268D-02 0.481713D-03 24(1) 16(1) -0.696341D-02 -0.135718D-01 -0.401229D-02 24(1) 17(1) -0.369719D-02 -0.433249D-02 0.696677D-03 24(1) 18(1) 0.155405D-02 0.935718D-03 -0.197542D-03 24(1) 19(1) -0.216468D-03 -0.244217D-02 -0.150175D-02 24(1) 20(1) -0.562021D-02 0.182105D-02 -0.473274D-02 24(1) 21(1) 0.230969D-01 0.105925D-01 0.255446D-01 24(1) 22(1) 0.299159D-02 -0.102980D-02 0.235841D-02 24(1) 23(1) -0.357194D-01 -0.273967D-02 -0.425942D-01 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.140790D-01 0.139285D-01 0.285588D-02 2(1) -0.489671D-02 -0.568012D-02 0.130045D-01 3(1) 0.909111D-02 -0.235494D-01 -0.555229D-02 4(1) -0.707970D-02 0.871976D-02 -0.151634D-01 5(1) 0.227213D-02 -0.105109D-01 0.226123D-01 6(1) -0.215245D-02 -0.403642D-02 0.322935D-02 7(1) -0.650441D-02 -0.102582D-02 -0.680474D-02 8(1) -0.134247D-01 -0.135741D-01 -0.759282D-02 9(1) -0.275550D-01 -0.251520D-01 0.858666D-02 10(1) 0.196000D-04 0.476774D-02 -0.164300D-02 11(1) 0.131669D-01 -0.266299D-01 0.176488D-02 12(1) 0.773705D-02 0.129767D-01 -0.695842D-02 13(1) 0.176290D-01 0.140085D-01 -0.838784D-02 14(1) 0.403943D-01 0.604978D-01 -0.163729D-01 15(1) 0.466781D-02 0.907776D-02 -0.192201D-01 16(1) 0.223916D-01 0.215701D-01 -0.151638D-01 17(1) -0.127449D-01 -0.128971D-01 0.121134D-02 18(1) 0.148095D-02 0.727063D-02 0.378908D-02 19(1) -0.205435D-01 0.121738D-01 -0.115067D-01 20(1) 0.109654D-01 -0.935999D-02 -0.480681D-02 21(1) -0.850449D-01 -0.305208D-01 -0.863036D-01 22(1) 0.917749D-02 -0.613853D-02 0.995413D-02 23(1) -0.164323D+00 -0.846390D-01 -0.165018D+00 24(1) -0.120977D+00 -0.104164D+00 -0.115507D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730219D-03 0.462241D-02 0.662587D-03 2(2) -0.272732D-03 -0.152798D-02 -0.186261D-02 3(2) 0.156487D-02 -0.240701D-02 -0.267420D-03 4(2) -0.290518D-03 -0.198943D-04 0.480085D-04 5(2) 0.418891D-03 0.487627D-04 0.170523D-02 6(2) -0.663049D-03 0.150480D-02 -0.103984D-02 7(2) -0.107412D-01 0.677941D-02 0.915544D-02 8(2) -0.542569D-03 0.452588D-02 0.158378D-02 9(2) -0.276696D-02 0.359885D-02 -0.293377D-02 10(2) -0.131009D-02 0.308145D-02 -0.301417D-02 11(2) -0.872024D-03 0.836951D-03 -0.245262D-03 12(2) -0.687658D-03 -0.433806D-03 0.202216D-04 13(2) -0.350481D-03 0.100260D-02 0.469100D-03 14(2) -0.289748D-02 -0.350533D-02 0.169677D-02 15(2) -0.117250D-02 0.657680D-03 0.981444D-04 16(2) -0.127579D-02 0.207443D-02 -0.424237D-03 17(2) -0.176473D-02 0.118861D-03 0.512418D-03 18(2) -0.234292D-02 -0.127499D-02 -0.195152D-02 19(2) -0.609088D-02 0.125824D-01 -0.588238D-03 20(2) -0.107887D-03 -0.193157D-03 -0.723078D-03 21(2) -0.902086D-02 0.789812D-02 0.881767D-02 22(2) -0.238935D-03 -0.140095D-03 -0.355755D-03 23(2) -0.325221D-01 -0.303178D-02 -0.336765D-01 24(2) -0.783832D-02 0.337756D-02 -0.115036D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.254228D-05 0.168010D-03 -0.633860D-04 3(1) 1(1) 0.283829D-03 -0.342808D-03 0.132253D-03 3(1) 2(1) -0.374521D-03 -0.692018D-03 0.419451D-03 4(1) 1(1) -0.372755D-04 0.411100D-03 -0.812977D-04 4(1) 2(1) -0.339163D-03 -0.859814D-03 0.197033D-02 4(1) 3(1) -0.188045D-02 0.179941D-03 0.985305D-05 5(1) 1(1) -0.197944D-03 0.405191D-03 -0.202068D-03 5(1) 2(1) 0.257793D-03 0.448827D-03 0.363750D-03 5(1) 3(1) 0.294775D-03 0.355716D-03 -0.156373D-02 5(1) 4(1) -0.137474D-03 0.642596D-03 0.479374D-03 6(1) 1(1) 0.203297D-04 -0.535639D-04 0.392173D-05 6(1) 2(1) 0.808928D-04 -0.247270D-03 0.334019D-03 6(1) 3(1) 0.224066D-04 -0.306169D-04 -0.491475D-04 6(1) 4(1) 0.176641D-03 -0.107375D-03 -0.118917D-03 6(1) 5(1) -0.139847D-04 0.222840D-04 -0.145065D-04 7(1) 1(1) -0.365687D-03 0.367998D-03 0.115410D-03 7(1) 2(1) 0.492594D-04 0.104540D-03 0.311363D-03 7(1) 3(1) 0.162478D-02 -0.100987D-02 -0.118153D-02 7(1) 4(1) -0.114874D-02 0.103138D-02 0.639310D-03 7(1) 5(1) 0.848592D-03 -0.627491D-03 0.224147D-02 7(1) 6(1) 0.195736D-04 -0.930303D-04 0.775763D-04 8(1) 1(1) 0.218042D-03 0.362297D-03 0.515282D-05 8(1) 2(1) 0.497108D-03 0.843977D-03 -0.207150D-02 8(1) 3(1) 0.427175D-03 0.635671D-03 -0.183206D-03 8(1) 4(1) 0.468357D-03 0.899767D-03 0.605950D-03 8(1) 5(1) -0.170248D-04 -0.352582D-03 0.508112D-03 8(1) 6(1) -0.117029D-03 -0.925814D-06 0.205563D-03 8(1) 7(1) -0.174918D-03 -0.751890D-03 0.105168D-02 9(1) 1(1) 0.289358D-03 0.241834D-02 0.986520D-04 9(1) 2(1) 0.532700D-04 -0.165942D-03 0.112150D-02 9(1) 3(1) -0.268274D-03 -0.603009D-04 -0.283115D-03 9(1) 4(1) 0.257569D-03 -0.442047D-03 -0.485974D-03 9(1) 5(1) -0.727028D-03 -0.816474D-04 0.320245D-03 9(1) 6(1) 0.469401D-04 -0.361103D-03 0.220129D-03 9(1) 7(1) -0.161168D-02 -0.201699D-02 0.203132D-02 9(1) 8(1) -0.481868D-03 0.312071D-03 0.832662D-03 10(1) 1(1) -0.165239D-02 -0.234092D-02 -0.383459D-04 10(1) 2(1) 0.452492D-03 0.404676D-03 0.488280D-03 10(1) 3(1) 0.331855D-03 -0.617833D-04 -0.373062D-03 10(1) 4(1) -0.122725D-03 0.489084D-03 -0.353327D-03 10(1) 5(1) -0.170150D-03 0.668087D-04 0.260895D-03 10(1) 6(1) 0.633935D-04 0.159601D-03 -0.255077D-03 10(1) 7(1) 0.411824D-03 -0.879241D-04 -0.248208D-02 10(1) 8(1) 0.181442D-03 0.234826D-04 0.918637D-03 10(1) 9(1) 0.607340D-03 0.823051D-03 -0.501765D-02 11(1) 1(1) 0.110812D-02 0.750526D-03 -0.314244D-04 11(1) 2(1) 0.428030D-03 -0.261503D-03 0.103932D-02 11(1) 3(1) -0.326923D-03 0.695170D-05 -0.344403D-03 11(1) 4(1) 0.251782D-03 -0.664540D-03 -0.173243D-03 11(1) 5(1) -0.207951D-03 0.271632D-03 0.150406D-02 11(1) 6(1) -0.789025D-04 0.529645D-03 -0.472788D-03 11(1) 7(1) 0.488409D-03 -0.670233D-03 0.150491D-02 11(1) 8(1) -0.170377D-02 0.402849D-03 -0.360412D-03 11(1) 9(1) 0.750703D-03 -0.482905D-03 -0.242729D-03 11(1) 10(1) -0.193219D-03 -0.135550D-02 -0.566890D-03 12(1) 1(1) -0.560957D-03 -0.436092D-03 -0.905414D-04 12(1) 2(1) -0.819415D-03 -0.268895D-04 -0.549206D-03 12(1) 3(1) 0.276503D-03 -0.505349D-03 0.536947D-03 12(1) 4(1) 0.598281D-04 -0.875880D-04 0.451714D-03 12(1) 5(1) -0.170224D-03 0.160135D-03 -0.151445D-02 12(1) 6(1) -0.774301D-03 0.741154D-03 0.268433D-03 12(1) 7(1) 0.476631D-04 -0.488486D-03 -0.114518D-03 12(1) 8(1) -0.112625D-03 -0.822647D-04 0.143513D-03 12(1) 9(1) 0.500763D-03 -0.422502D-03 -0.388130D-03 12(1) 10(1) -0.558411D-03 0.791609D-03 0.120244D-03 12(1) 11(1) 0.459750D-03 -0.104455D-02 0.973536D-04 13(1) 1(1) -0.205945D-02 -0.132055D-02 0.157595D-03 13(1) 2(1) 0.261666D-03 -0.247129D-03 -0.191663D-03 13(1) 3(1) 0.678108D-03 -0.806861D-03 -0.398706D-03 13(1) 4(1) -0.104058D-03 0.671330D-03 0.551537D-03 13(1) 5(1) 0.694478D-03 -0.151220D-03 0.681848D-03 13(1) 6(1) 0.451841D-03 0.115236D-03 -0.497259D-03 13(1) 7(1) 0.106033D-03 0.395076D-03 0.934095D-03 13(1) 8(1) -0.106118D-02 0.632571D-04 -0.400620D-03 13(1) 9(1) -0.482533D-03 -0.104091D-02 -0.446471D-03 13(1) 10(1) -0.669434D-03 0.241135D-02 0.113940D-02 13(1) 11(1) 0.614939D-03 -0.200539D-02 -0.102148D-02 13(1) 12(1) 0.199068D-03 0.573194D-03 0.382683D-03 14(1) 1(1) 0.425863D-03 0.151573D-03 -0.332888D-03 14(1) 2(1) 0.380944D-03 -0.579906D-03 -0.828070D-03 14(1) 3(1) -0.575304D-03 0.185737D-03 0.929066D-03 14(1) 4(1) 0.171515D-03 -0.799110D-03 0.169339D-03 14(1) 5(1) -0.662984D-04 0.120083D-02 -0.225458D-02 14(1) 6(1) 0.809622D-03 -0.615722D-04 -0.728873D-03 14(1) 7(1) -0.503435D-03 -0.323269D-05 -0.208549D-03 14(1) 8(1) -0.514939D-03 -0.272170D-03 0.352172D-03 14(1) 9(1) 0.269460D-02 0.303261D-03 0.185575D-03 14(1) 10(1) -0.481765D-03 -0.638882D-03 0.131411D-02 14(1) 11(1) 0.115861D-02 -0.954679D-04 -0.701532D-03 14(1) 12(1) -0.646284D-03 -0.291761D-03 0.708640D-03 14(1) 13(1) -0.999129D-05 0.387120D-03 -0.454051D-03 15(1) 1(1) 0.721367D-03 0.163756D-03 -0.156387D-03 15(1) 2(1) -0.142329D-03 -0.107749D-02 -0.494136D-03 15(1) 3(1) 0.256916D-03 -0.107427D-02 0.299095D-03 15(1) 4(1) -0.490655D-03 -0.778297D-03 0.937638D-03 15(1) 5(1) 0.219387D-03 -0.468866D-03 -0.397886D-03 15(1) 6(1) 0.129366D-02 -0.940282D-03 -0.396822D-03 15(1) 7(1) 0.133178D-02 -0.250521D-03 0.477794D-03 15(1) 8(1) 0.313327D-03 0.397674D-03 0.155704D-02 15(1) 9(1) -0.105138D-02 0.152140D-03 -0.201025D-03 15(1) 10(1) -0.257959D-03 -0.792927D-03 -0.135237D-02 15(1) 11(1) -0.278830D-03 0.482226D-03 0.390283D-03 15(1) 12(1) -0.191119D-03 0.118368D-02 -0.746093D-03 15(1) 13(1) 0.509854D-03 -0.909527D-03 -0.689457D-03 15(1) 14(1) 0.140364D-02 0.193547D-02 -0.716217D-03 16(1) 1(1) -0.990773D-03 -0.401011D-04 0.131641D-03 16(1) 2(1) -0.131170D-03 -0.298144D-03 0.500624D-03 16(1) 3(1) -0.141520D-03 -0.246283D-03 0.518091D-03 16(1) 4(1) 0.476168D-04 -0.122175D-02 -0.408110D-03 16(1) 5(1) -0.876748D-03 0.840551D-03 0.245667D-03 16(1) 6(1) 0.107784D-02 -0.338011D-03 -0.603173D-03 16(1) 7(1) 0.543076D-03 -0.701869D-03 -0.362099D-03 16(1) 8(1) 0.615389D-03 -0.979307D-04 0.153877D-03 16(1) 9(1) 0.129431D-03 0.110149D-04 -0.750361D-03 16(1) 10(1) 0.390567D-04 0.119100D-02 0.122055D-02 16(1) 11(1) -0.111378D-02 0.149951D-02 0.162687D-04 16(1) 12(1) 0.193214D-03 0.172377D-03 0.405262D-03 16(1) 13(1) -0.835172D-03 0.149371D-02 0.144447D-02 16(1) 14(1) -0.511570D-03 -0.697715D-03 0.771712D-03 16(1) 15(1) -0.628258D-04 -0.909603D-04 -0.482544D-03 17(1) 1(1) -0.194573D-03 0.615722D-04 0.935608D-04 17(1) 2(1) 0.257668D-03 -0.562240D-03 0.839615D-03 17(1) 3(1) 0.235320D-03 -0.857263D-03 -0.163229D-03 17(1) 4(1) 0.110616D-03 -0.649137D-03 0.253174D-03 17(1) 5(1) -0.491547D-03 -0.576633D-03 0.839951D-03 17(1) 6(1) 0.973981D-03 -0.924108D-04 -0.580064D-03 17(1) 7(1) -0.785347D-03 0.859508D-04 -0.584597D-03 17(1) 8(1) -0.138419D-02 -0.585273D-03 0.237280D-03 17(1) 9(1) -0.318650D-03 -0.144672D-02 0.569726D-03 17(1) 10(1) 0.525537D-03 -0.410486D-03 -0.131839D-04 17(1) 11(1) 0.484378D-03 -0.205229D-02 -0.132084D-03 17(1) 12(1) -0.880488D-03 -0.639446D-03 -0.305233D-03 17(1) 13(1) -0.206945D-03 -0.763952D-03 0.861460D-04 17(1) 14(1) 0.148690D-02 0.402993D-02 -0.119289D-02 17(1) 15(1) -0.217638D-02 -0.174964D-02 0.695844D-03 17(1) 16(1) 0.109261D-03 -0.277081D-03 -0.490863D-03 18(1) 1(1) 0.348438D-03 -0.862044D-04 -0.228204D-03 18(1) 2(1) 0.413535D-03 -0.366892D-03 -0.113854D-03 18(1) 3(1) 0.563987D-03 -0.339545D-04 -0.596873D-03 18(1) 4(1) 0.652658D-03 0.985506D-04 -0.398487D-03 18(1) 5(1) 0.623669D-03 -0.129037D-03 -0.504656D-04 18(1) 6(1) 0.723137D-03 0.305779D-03 -0.744251D-03 18(1) 7(1) -0.280377D-03 0.244344D-03 0.462582D-03 18(1) 8(1) 0.549407D-03 0.171451D-02 -0.239165D-02 18(1) 9(1) -0.536508D-05 0.633958D-03 0.150525D-03 18(1) 10(1) -0.682546D-04 0.218835D-03 -0.491357D-03 18(1) 11(1) 0.513504D-04 -0.343469D-03 0.629917D-03 18(1) 12(1) 0.101659D-02 -0.100795D-02 -0.438583D-03 18(1) 13(1) -0.833599D-04 -0.247922D-03 -0.139719D-03 18(1) 14(1) -0.175190D-02 -0.101632D-02 0.462406D-03 18(1) 15(1) 0.530187D-04 0.122790D-02 -0.243598D-03 18(1) 16(1) -0.550638D-04 -0.383924D-03 -0.511184D-03 18(1) 17(1) -0.407016D-04 0.122221D-02 -0.101379D-02 19(1) 1(1) 0.792713D-04 0.337597D-03 0.214281D-03 19(1) 2(1) 0.244681D-03 0.135835D-04 -0.345144D-03 19(1) 3(1) -0.152178D-03 0.537459D-03 0.610776D-03 19(1) 4(1) -0.344852D-03 0.192119D-03 -0.241729D-03 19(1) 5(1) -0.613938D-03 0.526840D-03 -0.413666D-03 19(1) 6(1) -0.341866D-03 0.691968D-03 -0.233080D-03 19(1) 7(1) 0.323886D-03 -0.302203D-03 -0.610615D-03 19(1) 8(1) -0.497983D-03 0.131211D-02 0.601882D-03 19(1) 9(1) -0.543614D-03 0.676160D-03 -0.305028D-03 19(1) 10(1) -0.233993D-03 0.154103D-03 0.789359D-04 19(1) 11(1) 0.136985D-02 -0.712160D-03 -0.756053D-03 19(1) 12(1) -0.160838D-03 -0.624115D-04 -0.178544D-05 19(1) 13(1) -0.120457D-02 0.534221D-03 0.383024D-03 19(1) 14(1) -0.461495D-03 -0.242779D-03 0.124503D-02 19(1) 15(1) -0.227681D-03 -0.895840D-04 0.820991D-03 19(1) 16(1) 0.751830D-03 0.114969D-03 0.663660D-04 19(1) 17(1) -0.101858D-02 -0.317165D-03 0.701518D-03 19(1) 18(1) 0.102603D-01 0.858648D-02 -0.258987D-02 20(1) 1(1) 0.361792D-03 -0.328770D-03 -0.267683D-03 20(1) 2(1) 0.409300D-03 0.142341D-02 0.489481D-03 20(1) 3(1) 0.144402D-02 0.115986D-03 0.308443D-03 20(1) 4(1) -0.507902D-03 0.850891D-03 -0.217333D-03 20(1) 5(1) -0.100851D-02 -0.205020D-03 -0.286718D-03 20(1) 6(1) 0.240939D-03 -0.389538D-03 0.106783D-03 20(1) 7(1) 0.321735D-04 -0.109488D-04 -0.956512D-03 20(1) 8(1) -0.264158D-03 -0.849797D-03 0.168471D-02 20(1) 9(1) -0.129592D-02 -0.833007D-03 0.325237D-03 20(1) 10(1) 0.297095D-03 -0.941338D-03 0.460255D-03 20(1) 11(1) -0.141257D-02 0.975128D-03 0.207765D-04 20(1) 12(1) -0.106204D-02 0.492343D-04 0.427558D-03 20(1) 13(1) -0.763564D-03 -0.162135D-04 -0.975717D-04 20(1) 14(1) 0.162190D-03 -0.765913D-03 -0.543204D-03 20(1) 15(1) -0.119293D-02 -0.293822D-03 -0.478045D-03 20(1) 16(1) 0.124163D-01 0.883599D-02 -0.409953D-02 20(1) 17(1) -0.338677D-02 0.759746D-03 0.107571D-02 20(1) 18(1) 0.923277D-03 0.738589D-03 -0.487092D-03 20(1) 19(1) -0.132370D-02 -0.337594D-02 -0.431831D-03 21(1) 1(1) 0.413127D-02 0.408993D-02 0.265707D-02 21(1) 2(1) 0.451393D-04 -0.336926D-03 -0.269185D-03 21(1) 3(1) 0.773590D-03 -0.126123D-02 0.323652D-03 21(1) 4(1) -0.249436D-04 0.183547D-03 0.470620D-04 21(1) 5(1) 0.134906D-03 0.624307D-03 -0.484926D-03 21(1) 6(1) 0.108599D-02 0.458342D-03 -0.111015D-02 21(1) 7(1) -0.229155D-03 -0.787568D-04 -0.667591D-03 21(1) 8(1) 0.589844D-03 0.376571D-03 -0.244415D-03 21(1) 9(1) 0.179905D-02 0.741874D-03 -0.247936D-03 21(1) 10(1) -0.356574D-02 -0.459543D-03 -0.839831D-03 21(1) 11(1) 0.162749D-02 0.397830D-03 0.978791D-04 21(1) 12(1) 0.739651D-03 -0.768396D-04 0.174476D-03 21(1) 13(1) -0.506068D-02 -0.232722D-02 0.639679D-03 21(1) 14(1) -0.350093D-03 -0.590336D-03 0.220728D-02 21(1) 15(1) 0.716021D-02 0.691508D-02 -0.389331D-02 21(1) 16(1) -0.399694D-02 -0.452240D-02 0.972692D-03 21(1) 17(1) -0.838647D-03 0.276556D-02 -0.902938D-03 21(1) 18(1) 0.446081D-02 0.314814D-02 -0.263289D-02 21(1) 19(1) 0.136845D-02 0.273711D-02 -0.706947D-03 21(1) 20(1) 0.930028D-02 0.635866D-02 -0.354270D-02 22(1) 1(1) -0.668739D-03 -0.662713D-03 -0.565117D-03 22(1) 2(1) -0.612594D-03 -0.445630D-03 -0.687687D-03 22(1) 3(1) 0.125803D-02 -0.589878D-03 0.883177D-03 22(1) 4(1) -0.110378D-02 0.295446D-03 -0.736304D-03 22(1) 5(1) -0.826773D-03 0.735834D-03 -0.158648D-03 22(1) 6(1) -0.328682D-04 -0.305573D-03 0.423324D-04 22(1) 7(1) 0.128523D-04 -0.328858D-03 -0.614391D-03 22(1) 8(1) -0.273158D-03 0.485404D-03 -0.697764D-03 22(1) 9(1) -0.975923D-04 0.579614D-03 0.677020D-03 22(1) 10(1) 0.134754D-02 0.464425D-03 -0.776102D-04 22(1) 11(1) -0.202491D-02 0.563635D-03 -0.296574D-03 22(1) 12(1) 0.310683D-03 -0.719828D-03 -0.115983D-03 22(1) 13(1) -0.741688D-03 -0.663671D-03 -0.728495D-03 22(1) 14(1) -0.214665D-02 0.772520D-03 -0.152975D-03 22(1) 15(1) 0.231141D-02 -0.858487D-03 0.199429D-03 22(1) 16(1) 0.147862D-02 0.407354D-02 -0.147333D-02 22(1) 17(1) 0.290902D-04 0.939028D-03 0.147138D-03 22(1) 18(1) -0.280167D-02 -0.306074D-02 0.585044D-03 22(1) 19(1) 0.167050D-02 0.285604D-02 0.913769D-03 22(1) 20(1) -0.760062D-03 0.524940D-03 0.903641D-03 22(1) 21(1) 0.343972D-02 -0.659903D-02 0.235257D-02 23(1) 1(1) 0.134526D-02 0.219220D-02 0.169923D-02 23(1) 2(1) -0.119670D-02 0.131367D-02 0.346166D-03 23(1) 3(1) -0.309320D-03 0.296267D-03 -0.411353D-03 23(1) 4(1) -0.161820D-03 0.129266D-03 0.545255D-03 23(1) 5(1) 0.115002D-02 -0.109617D-03 0.437902D-03 23(1) 6(1) -0.487543D-03 -0.790699D-03 -0.164851D-03 23(1) 7(1) -0.162502D-03 -0.240262D-03 -0.132144D-03 23(1) 8(1) 0.559201D-04 -0.566604D-03 0.144988D-02 23(1) 9(1) 0.254816D-02 0.152757D-02 -0.856492D-03 23(1) 10(1) -0.222920D-02 -0.139945D-02 -0.127247D-03 23(1) 11(1) 0.119254D-02 0.735715D-03 -0.694715D-03 23(1) 12(1) -0.342507D-02 0.262757D-02 -0.278222D-03 23(1) 13(1) 0.631160D-03 0.179596D-03 -0.639088D-03 23(1) 14(1) 0.142577D-02 -0.692509D-04 0.631784D-03 23(1) 15(1) 0.609020D-03 0.296186D-02 -0.660692D-03 23(1) 16(1) -0.617277D-03 0.344553D-03 0.597096D-03 23(1) 17(1) 0.224500D-02 0.764519D-03 0.231356D-03 23(1) 18(1) 0.232216D-02 0.453910D-02 0.624897D-03 23(1) 19(1) -0.633187D-03 -0.960573D-03 0.737620D-04 23(1) 20(1) 0.252286D-02 0.311368D-02 -0.342960D-02 23(1) 21(1) 0.271397D-02 0.531550D-02 0.183563D-01 23(1) 22(1) 0.163018D-02 0.386583D-02 0.194883D-03 24(1) 1(1) 0.266988D-02 0.377769D-02 0.104621D-02 24(1) 2(1) -0.841564D-03 0.401718D-03 -0.462347D-03 24(1) 3(1) -0.275078D-04 -0.161380D-03 0.529448D-03 24(1) 4(1) 0.495516D-03 0.887923D-03 -0.461392D-03 24(1) 5(1) -0.149927D-02 0.818339D-03 0.174476D-02 24(1) 6(1) -0.186445D-03 -0.112618D-02 0.435189D-03 24(1) 7(1) -0.732357D-03 -0.232938D-03 -0.527660D-03 24(1) 8(1) 0.425840D-03 -0.131496D-03 0.225485D-03 24(1) 9(1) 0.763064D-03 0.177587D-02 0.289406D-03 24(1) 10(1) -0.341146D-02 -0.211326D-02 -0.178699D-02 24(1) 11(1) 0.449783D-02 0.211640D-02 -0.196628D-02 24(1) 12(1) 0.281196D-03 0.517089D-03 -0.489507D-03 24(1) 13(1) 0.391018D-03 0.226261D-02 -0.223971D-02 24(1) 14(1) 0.422664D-02 0.563310D-03 -0.774447D-03 24(1) 15(1) -0.142347D-03 0.318268D-02 0.481713D-03 24(1) 16(1) -0.696341D-02 -0.135718D-01 -0.401229D-02 24(1) 17(1) -0.369719D-02 -0.433249D-02 0.696677D-03 24(1) 18(1) 0.155405D-02 0.935718D-03 -0.197542D-03 24(1) 19(1) -0.216468D-03 -0.244217D-02 -0.150175D-02 24(1) 20(1) -0.562021D-02 0.182105D-02 -0.473274D-02 24(1) 21(1) 0.230969D-01 0.105925D-01 0.255446D-01 24(1) 22(1) 0.166114D-01 0.397121D-02 0.163337D-01 24(1) 23(1) -0.357194D-01 -0.273967D-02 -0.425942D-01 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3789.743 3604.677 27.62126089 23.37184222 2(1) 3115.433 2978.541 9.49445956 10.87014200 3(1) 3067.843 2947.060 33.56325965 31.88263192 4(1) 3055.973 2939.919 4.02900157 16.95302405 5(1) 3001.846 2843.267 44.93814941 28.86784342 6(1) 2672.888 2540.586 0.78608532 1.29000224 7(1) 1496.603 1456.324 2.34426167 2.11462599 8(1) 1455.135 1416.174 9.45249183 9.68098431 9(1) 1412.082 1386.922 36.88492771 32.91810015 10(1) 1386.312 1336.963 7.48102479 0.55060776 11(1) 1310.828 1281.714 22.42676273 18.38240655 12(1) 1235.643 1205.250 4.66948249 5.40014272 13(1) 1183.518 1158.403 12.39966848 10.83116349 14(1) 1074.963 1046.375 85.38317001 94.21074060 15(1) 1065.359 1035.632 21.59931116 7.94292356 16(1) 945.797 930.787 20.07007050 18.03660741 17(1) 902.355 876.835 4.39296144 4.68916261 18(1) 758.536 749.920 1.88478151 0.84296405 19(1) 648.463 633.510 7.02313141 7.20846714 20(1) 468.291 471.468 10.66547833 1.76334559 21(1) 390.381 346.207 93.70283658 87.53143046 22(1) 271.056 264.446 0.76095824 0.94639384 23(1) 165.120 -50.125 46.28012797 49.83743085 24(1) 128.414 49.926 25.17437619 31.39211480 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7579.487 7026.418 2.54186735 2(2) 6230.866 5883.233 0.56005625 3(2) 6135.686 5781.247 0.77837711 4(2) 6111.946 5851.432 0.00825362 5(2) 6003.692 5643.717 0.28201463 6(2) 5345.777 4969.746 0.30464444 7(2) 2993.207 2911.727 11.55974296 8(2) 2910.269 2815.157 1.06159888 9(2) 2824.164 2735.516 1.29419418 10(2) 2772.624 2676.845 0.87985143 11(2) 2621.657 2549.235 0.06279358 12(2) 2471.286 2403.288 0.02574383 13(2) 2367.036 2315.258 0.05054494 14(2) 2149.927 2076.879 0.79245692 15(2) 2130.717 2073.036 0.06099614 16(2) 1891.594 1860.315 0.18409679 17(2) 1804.709 1750.648 0.09613515 18(2) 1517.071 1499.212 0.26519997 19(2) 1296.926 1258.650 3.99016242 20(2) 936.582 924.586 0.00856133 21(2) 780.761 656.226 2.35395773 22(2) 542.113 527.534 0.00173659 23(2) 330.240 -261.736 9.32905109 24(2) 256.828 85.230 0.28319270 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6905.176 6582.006 0.00343771 3(1) 1(1) 6857.586 6538.923 0.02282689 3(1) 2(1) 6183.276 5885.449 0.07578006 4(1) 1(1) 6845.716 6536.466 0.01873610 4(1) 2(1) 6171.406 5833.708 0.44746622 4(1) 3(1) 6123.816 5797.205 0.33501940 5(1) 1(1) 6791.589 6473.360 0.02559884 5(1) 2(1) 6117.279 5844.472 0.03787892 5(1) 3(1) 6069.689 5780.265 0.24886781 5(1) 4(1) 6057.819 5790.241 0.06203935 6(1) 1(1) 6462.632 6146.162 0.00032823 6(1) 2(1) 5788.321 5515.552 0.01601097 6(1) 3(1) 5740.731 5475.415 0.00034181 6(1) 4(1) 5728.861 5471.225 0.00503902 6(1) 5(1) 5674.734 5413.609 0.00007913 7(1) 1(1) 5286.347 5061.215 0.02315170 7(1) 2(1) 4612.036 4430.768 0.00791442 7(1) 3(1) 4564.446 4384.518 0.35897506 7(1) 4(1) 4552.576 4384.607 0.19824952 7(1) 5(1) 4498.449 4302.066 0.42762601 7(1) 6(1) 4169.492 3996.704 0.00097446 8(1) 1(1) 5244.878 5021.133 0.01454101 8(1) 2(1) 4570.568 4371.568 0.37170279 8(1) 3(1) 4522.978 4350.330 0.04368735 8(1) 4(1) 4511.107 4347.105 0.09828301 8(1) 5(1) 4456.981 4288.794 0.02658543 8(1) 6(1) 4128.023 3955.976 0.00358451 8(1) 7(1) 2951.738 2871.576 0.07914581 9(1) 1(1) 5201.825 4980.658 0.47925175 9(1) 2(1) 4527.515 4350.884 0.09076082 9(1) 3(1) 4479.925 4308.641 0.01086821 9(1) 4(1) 4468.055 4305.945 0.03472031 9(1) 5(1) 4413.928 4266.740 0.04406898 9(1) 6(1) 4084.970 3916.638 0.01148373 9(1) 7(1) 2908.685 2830.161 0.49461954 9(1) 8(1) 2867.217 2791.060 0.04623427 10(1) 1(1) 5176.055 4942.116 0.65721532 10(1) 2(1) 4501.745 4320.462 0.04246446 10(1) 3(1) 4454.155 4279.825 0.01754323 10(1) 4(1) 4442.285 4276.265 0.02625313 10(1) 5(1) 4388.158 4222.941 0.00693994 10(1) 6(1) 4059.200 3886.416 0.00595105 10(1) 7(1) 2882.916 2797.881 0.28717144 10(1) 8(1) 2841.447 2760.341 0.03921940 10(1) 9(1) 2798.394 2708.666 1.15026207 11(1) 1(1) 5100.572 4880.686 0.14165278 11(1) 2(1) 4426.261 4249.907 0.09165801 11(1) 3(1) 4378.672 4213.009 0.01538772 11(1) 4(1) 4366.801 4213.407 0.03650577 11(1) 5(1) 4312.674 4151.367 0.15995047 11(1) 6(1) 3983.717 3819.640 0.03156355 11(1) 7(1) 2807.432 2733.889 0.13071664 11(1) 8(1) 2765.963 2694.382 0.13940821 11(1) 9(1) 2722.910 2650.672 0.03672988 11(1) 10(1) 2697.141 2621.819 0.09324102 12(1) 1(1) 5025.386 4805.849 0.03992860 12(1) 2(1) 4351.076 4176.826 0.06586727 12(1) 3(1) 4303.486 4138.497 0.04156164 12(1) 4(1) 4291.616 4132.441 0.01440789 12(1) 5(1) 4237.489 4076.206 0.15500461 12(1) 6(1) 3908.531 3744.773 0.07403980 12(1) 7(1) 2732.246 2659.816 0.01094085 12(1) 8(1) 2690.778 2619.377 0.00169877 12(1) 9(1) 2647.725 2579.316 0.02422294 12(1) 10(1) 2621.955 2546.525 0.03929744 12(1) 11(1) 2546.472 2474.594 0.05257440 13(1) 1(1) 4973.261 4759.719 0.46324832 13(1) 2(1) 4298.951 4132.823 0.01112843 13(1) 3(1) 4251.361 4094.607 0.08419992 13(1) 4(1) 4239.491 4090.694 0.05072428 13(1) 5(1) 4185.364 4029.381 0.06330016 13(1) 6(1) 3856.406 3700.039 0.02784462 13(1) 7(1) 2680.121 2614.995 0.04403550 13(1) 8(1) 2638.653 2574.805 0.05381334 13(1) 9(1) 2595.600 2527.015 0.06202525 13(1) 10(1) 2569.830 2498.402 0.30591243 13(1) 11(1) 2494.347 2432.949 0.21445780 13(1) 12(1) 2419.161 2363.009 0.01969310 14(1) 1(1) 4864.707 4647.787 0.02372016 14(1) 2(1) 4190.396 4017.343 0.07592898 14(1) 3(1) 4142.806 3979.137 0.07917160 14(1) 4(1) 4130.936 3973.690 0.04483099 14(1) 5(1) 4076.809 3918.411 0.41433339 14(1) 6(1) 3747.852 3582.300 0.06906554 14(1) 7(1) 2571.567 2497.039 0.01200785 14(1) 8(1) 2530.098 2456.883 0.01843188 14(1) 9(1) 2487.045 2413.339 0.28870903 14(1) 10(1) 2461.276 2382.164 0.09131726 14(1) 11(1) 2385.792 2319.566 0.06925355 14(1) 12(1) 2310.606 2245.231 0.03654052 14(1) 13(1) 2258.481 2197.027 0.01267052 15(1) 1(1) 4855.102 4645.761 0.04300696 15(1) 2(1) 4180.792 4012.194 0.09261452 15(1) 3(1) 4133.202 3974.214 0.08427913 15(1) 4(1) 4121.332 3969.173 0.11092024 15(1) 5(1) 4067.205 3911.520 0.02700203 15(1) 6(1) 3738.247 3575.683 0.15722096 15(1) 7(1) 2561.962 2491.236 0.08329618 15(1) 8(1) 2520.493 2451.148 0.10640789 15(1) 9(1) 2477.441 2410.562 0.04563254 15(1) 10(1) 2451.671 2381.149 0.09733400 15(1) 11(1) 2376.187 2316.406 0.01735344 15(1) 12(1) 2301.002 2242.595 0.07242614 15(1) 13(1) 2248.877 2196.157 0.05557149 15(1) 14(1) 2140.322 2078.502 0.20967209 16(1) 1(1) 4735.540 4532.582 0.07344279 16(1) 2(1) 4061.230 3906.287 0.02256570 16(1) 3(1) 4013.640 3863.009 0.02183909 16(1) 4(1) 4001.770 3860.974 0.10388547 16(1) 5(1) 3947.643 3801.784 0.09453941 16(1) 6(1) 3618.685 3469.380 0.09213081 16(1) 7(1) 2442.400 2381.202 0.03542512 16(1) 8(1) 2400.932 2346.569 0.01565519 16(1) 9(1) 2357.879 2306.465 0.02166052 16(1) 10(1) 2332.109 2275.744 0.10723450 16(1) 11(1) 2256.625 2207.276 0.12472463 16(1) 12(1) 2181.440 2132.362 0.00798660 16(1) 13(1) 2129.315 2092.393 0.16993678 16(1) 14(1) 2020.760 1972.592 0.04293482 16(1) 15(1) 2011.156 1965.934 0.00780217 17(1) 1(1) 4692.098 4479.718 0.00365651 17(1) 2(1) 4017.788 3852.993 0.06785296 17(1) 3(1) 3970.198 3811.972 0.05042958 17(1) 4(1) 3958.328 3807.552 0.03068890 17(1) 5(1) 3904.201 3749.379 0.07769705 17(1) 6(1) 3575.243 3414.557 0.07153338 17(1) 7(1) 2398.958 2331.846 0.03647490 17(1) 8(1) 2357.489 2291.689 0.08590752 17(1) 9(1) 2314.437 2250.785 0.09182103 17(1) 10(1) 2288.667 2221.311 0.01600264 17(1) 11(1) 2213.183 2152.918 0.15563390 17(1) 12(1) 2137.998 2079.521 0.04301490 17(1) 13(1) 2085.873 2035.088 0.02089010 17(1) 14(1) 1977.318 1915.765 0.61657892 17(1) 15(1) 1967.713 1912.635 0.25652417 17(1) 16(1) 1848.152 1804.036 0.00963088 18(1) 1(1) 4548.279 4358.737 0.01277017 18(1) 2(1) 3873.969 3721.928 0.01920208 18(1) 3(1) 3826.379 3683.892 0.04029806 18(1) 4(1) 3814.509 3678.495 0.03541233 18(1) 5(1) 3760.382 3624.752 0.02395886 18(1) 6(1) 3431.424 3285.468 0.06226807 18(1) 7(1) 2255.139 2204.997 0.01257984 18(1) 8(1) 2213.670 2158.935 0.31330721 18(1) 9(1) 2170.618 2125.238 0.01461280 18(1) 10(1) 2144.848 2095.654 0.00997685 18(1) 11(1) 2069.364 2030.651 0.01701457 18(1) 12(1) 1994.179 1956.606 0.07103212 18(1) 13(1) 1942.054 1909.548 0.00271927 18(1) 14(1) 1833.499 1791.469 0.12520946 18(1) 15(1) 1823.894 1784.964 0.04537908 18(1) 16(1) 1704.333 1681.634 0.01121270 18(1) 17(1) 1660.890 1626.524 0.06646193 19(1) 1(1) 4438.206 4238.332 0.01140538 19(1) 2(1) 3763.896 3610.444 0.01047614 19(1) 3(1) 3716.306 3568.111 0.03958479 19(1) 4(1) 3704.436 3564.969 0.01236985 19(1) 5(1) 3650.309 3506.862 0.04688622 19(1) 6(1) 3321.351 3173.653 0.03340735 19(1) 7(1) 2145.066 2088.735 0.01924923 19(1) 8(1) 2103.598 2048.328 0.07735088 19(1) 9(1) 2060.545 2009.983 0.02752908 19(1) 10(1) 2034.775 1978.879 0.00271532 19(1) 11(1) 1959.291 1910.104 0.09141383 19(1) 12(1) 1884.106 1835.414 0.00088477 19(1) 13(1) 1831.981 1792.877 0.05467334 19(1) 14(1) 1723.426 1675.250 0.04942978 19(1) 15(1) 1713.822 1670.318 0.01985123 19(1) 16(1) 1594.260 1562.536 0.01474887 19(1) 17(1) 1550.818 1507.519 0.03979874 19(1) 18(1) 1406.999 1378.111 4.14452314 20(1) 1(1) 4258.034 4068.193 0.02046505 20(1) 2(1) 3583.724 3437.237 0.13543928 20(1) 3(1) 3536.134 3397.429 0.12069833 20(1) 4(1) 3524.264 3393.188 0.05655494 20(1) 5(1) 3470.137 3336.380 0.06166586 20(1) 6(1) 3141.179 3002.510 0.01075512 20(1) 7(1) 1964.894 1917.548 0.02844669 20(1) 8(1) 1923.425 1877.670 0.11038345 20(1) 9(1) 1880.373 1836.955 0.07374769 20(1) 10(1) 1854.603 1808.481 0.03474046 20(1) 11(1) 1779.119 1741.246 0.08308986 20(1) 12(1) 1703.934 1666.334 0.03543535 20(1) 13(1) 1651.809 1621.810 0.01556950 20(1) 14(1) 1543.254 1502.818 0.02209776 20(1) 15(1) 1533.649 1499.783 0.04221040 20(1) 16(1) 1414.088 1394.096 5.62247472 20(1) 17(1) 1370.646 1338.082 0.28612994 20(1) 18(1) 1226.826 1212.440 0.03210638 20(1) 19(1) 1116.754 1095.138 0.23650464 21(1) 1(1) 4180.124 3987.050 2.63787034 21(1) 2(1) 3505.814 3325.403 0.01012509 21(1) 3(1) 3458.224 3283.192 0.12196208 21(1) 4(1) 3446.354 3280.903 0.00194070 21(1) 5(1) 3392.227 3234.881 0.03369005 21(1) 6(1) 3063.269 2890.724 0.12273776 21(1) 7(1) 1886.984 1807.784 0.01476633 21(1) 8(1) 1845.515 1768.177 0.01573325 21(1) 9(1) 1802.463 1723.147 0.10739000 21(1) 10(1) 1776.693 1698.779 0.37499095 21(1) 11(1) 1701.209 1634.850 0.07456839 21(1) 12(1) 1626.024 1563.149 0.01476883 21(1) 13(1) 1573.899 1516.203 0.77185739 21(1) 14(1) 1465.344 1394.252 0.12064085 21(1) 15(1) 1455.739 1391.311 2.57405304 21(1) 16(1) 1336.178 1289.023 0.78016160 21(1) 17(1) 1292.735 1232.232 0.18292560 21(1) 18(1) 1148.916 1093.596 0.65068926 21(1) 19(1) 1038.844 984.983 0.15734307 21(1) 20(1) 858.672 808.149 1.82539064 22(1) 1(1) 4060.800 3869.441 0.07555540 22(1) 2(1) 3386.489 3240.221 0.05492670 22(1) 3(1) 3338.899 3199.893 0.14046162 22(1) 4(1) 3327.029 3196.162 0.09563831 22(1) 5(1) 3272.902 3137.387 0.06351780 22(1) 6(1) 2943.945 2804.620 0.00437139 22(1) 7(1) 1767.660 1720.987 0.01353885 22(1) 8(1) 1726.191 1680.685 0.02169501 22(1) 9(1) 1683.138 1640.655 0.02135697 22(1) 10(1) 1657.368 1610.002 0.05312471 22(1) 11(1) 1581.885 1542.966 0.11258906 22(1) 12(1) 1506.699 1469.387 0.01494656 22(1) 13(1) 1454.574 1424.813 0.03510103 22(1) 14(1) 1346.020 1307.168 0.11067481 22(1) 15(1) 1336.415 1302.668 0.12909170 22(1) 16(1) 1216.853 1194.715 0.40534187 22(1) 17(1) 1173.411 1138.670 0.01667452 22(1) 18(1) 1029.592 1014.059 0.28836243 22(1) 19(1) 919.519 898.962 0.17152828 22(1) 20(1) 739.347 729.004 0.01971321 22(1) 21(1) 661.437 617.883 0.60950381 23(1) 1(1) 3954.863 3542.537 0.54516015 23(1) 2(1) 3280.553 2930.518 0.15554835 23(1) 3(1) 3232.963 2885.674 0.01648032 23(1) 4(1) 3221.093 2883.341 0.01588494 23(1) 5(1) 3166.966 2816.738 0.06962280 23(1) 6(1) 2838.008 2477.340 0.03570850 23(1) 7(1) 1661.723 1408.647 0.00231756 23(1) 8(1) 1620.255 1368.568 0.05377360 23(1) 9(1) 1577.202 1328.843 0.20572934 23(1) 10(1) 1551.432 1292.135 0.14530220 23(1) 11(1) 1475.948 1226.318 0.04857663 23(1) 12(1) 1400.763 1147.460 0.34772033 23(1) 13(1) 1348.638 1114.123 0.01513834 23(1) 14(1) 1240.083 988.993 0.03902693 23(1) 15(1) 1230.479 993.970 0.15420430 23(1) 16(1) 1110.917 877.425 0.01216685 23(1) 17(1) 1067.475 816.514 0.07507891 23(1) 18(1) 923.656 716.836 0.30630692 23(1) 19(1) 813.583 584.196 0.01257367 23(1) 20(1) 633.411 412.509 0.18585633 23(1) 21(1) 555.501 318.571 1.92210139 23(1) 22(1) 436.176 207.432 0.05925626 24(1) 1(1) 3918.157 3650.986 1.32993076 24(1) 2(1) 3243.847 3025.970 0.05308835 24(1) 3(1) 3196.257 2984.787 0.01484473 24(1) 4(1) 3184.387 2981.270 0.06019551 24(1) 5(1) 3130.260 2922.788 0.28217891 24(1) 6(1) 2801.302 2583.549 0.06244065 24(1) 7(1) 1625.017 1505.459 0.02118662 24(1) 8(1) 1583.548 1465.958 0.00592249 24(1) 9(1) 1540.496 1426.551 0.08824246 24(1) 10(1) 1514.726 1395.158 0.43599018 24(1) 11(1) 1439.242 1328.614 0.61483009 24(1) 12(1) 1364.057 1254.662 0.01190785 24(1) 13(1) 1311.932 1209.380 0.20150122 24(1) 14(1) 1203.377 1091.292 0.33191722 24(1) 15(1) 1193.772 1086.178 0.18261222 24(1) 16(1) 1074.211 982.576 3.95861269 24(1) 17(1) 1030.769 924.680 0.49303166 24(1) 18(1) 886.949 798.509 0.04305625 24(1) 19(1) 776.877 684.240 0.09159597 24(1) 20(1) 596.705 510.234 0.47347254 24(1) 21(1) 518.795 399.483 8.39835920 24(1) 22(1) 399.470 309.431 2.79860754 24(1) 23(1) 293.534 -101.304 5.08178727 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) 3789.743 3604.677 29.07643194 25.86628278 2(1) 3115.433 2978.541 12.15791915 14.55924963 3(1) 3067.843 2947.060 43.64539160 43.15911424 4(1) 3055.973 2939.919 5.25963189 23.00484271 5(1) 3001.846 2843.267 59.72197962 40.50458020 6(1) 2672.888 2540.586 1.17326547 2.02564787 7(1) 1496.603 1456.324 6.24894615 5.79272470 8(1) 1455.135 1416.174 25.91495948 27.27158902 9(1) 1412.082 1386.922 104.20689157 94.68698282 10(1) 1386.312 1336.963 21.52818657 1.64297279 11(1) 1310.828 1281.714 68.25400450 57.21613283 12(1) 1235.643 1205.250 15.07589515 17.87456172 13(1) 1183.518 1158.403 41.79675431 37.30121859 14(1) 1074.963 1046.375 316.87358368 359.18675165 15(1) 1065.359 1035.632 80.88192117 30.59723105 16(1) 945.797 930.787 84.65612111 77.30580802 17(1) 902.355 876.835 19.42171124 21.33461445 18(1) 758.536 749.920 9.91270994 4.48437301 19(1) 648.463 633.510 43.20689733 45.39381315 20(1) 468.291 471.468 90.85986896 14.92081633 21(1) 390.381 346.207 957.57281078 1008.63895583 22(1) 271.056 264.446 11.19976106 14.27716944 23(1) 165.120 -50.125 1118.15576424 3966.52877131 24(1) 128.414 49.926 782.08580838 2508.42677498 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7579.487 7026.418 1.44319920 2(2) 6230.866 5883.233 0.37977202 3(2) 6135.686 5781.247 0.53712573 4(2) 6111.946 5851.432 0.00562717 5(2) 6003.692 5643.717 0.19934888 6(2) 5345.777 4969.746 0.24454934 7(2) 2993.207 2911.727 15.83816859 8(2) 2910.269 2815.157 1.50440671 9(2) 2824.164 2735.516 1.88741553 10(2) 2772.624 2676.845 1.31127434 11(2) 2621.657 2549.235 0.09826815 12(2) 2471.286 2403.288 0.04273413 13(2) 2367.036 2315.258 0.08709350 14(2) 2149.927 2076.879 1.52220068 15(2) 2130.717 2073.036 0.11738240 16(2) 1891.594 1860.315 0.39479098 17(2) 1804.709 1750.648 0.21907397 18(2) 1517.071 1499.212 0.70569608 19(2) 1296.926 1258.650 12.64716138 20(2) 936.582 924.586 0.03694036 21(2) 780.761 656.226 14.31043640 22(2) 542.113 527.534 0.01313273 23(2) 330.240 -261.736 142.19390372 24(2) 256.828 85.230 13.25556643 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6905.176 6582.006 0.00208362 3(1) 1(1) 6857.586 6538.923 0.01392669 3(1) 2(1) 6183.276 5885.449 0.05136683 4(1) 1(1) 6845.716 6536.466 0.01143519 4(1) 2(1) 6171.406 5833.708 0.30600111 4(1) 3(1) 6123.816 5797.205 0.23054659 5(1) 1(1) 6791.589 6473.360 0.01577604 5(1) 2(1) 6117.279 5844.472 0.02585590 5(1) 3(1) 6069.689 5780.265 0.17176252 5(1) 4(1) 6057.819 5790.241 0.04274428 6(1) 1(1) 6462.632 6146.162 0.00021305 6(1) 2(1) 5788.321 5515.552 0.01158073 6(1) 3(1) 5740.731 5475.415 0.00024905 6(1) 4(1) 5728.861 5471.225 0.00367425 6(1) 5(1) 5674.734 5413.609 0.00005831 7(1) 1(1) 5286.347 5061.215 0.01824885 7(1) 2(1) 4612.036 4430.768 0.00712603 7(1) 3(1) 4564.446 4384.518 0.32662530 7(1) 4(1) 4552.576 4384.607 0.18038021 7(1) 5(1) 4498.449 4302.066 0.39654677 7(1) 6(1) 4169.492 3996.704 0.00097268 8(1) 1(1) 5244.878 5021.133 0.01155315 8(1) 2(1) 4570.568 4371.568 0.33920789 8(1) 3(1) 4522.978 4350.330 0.04006276 8(1) 4(1) 4511.107 4347.105 0.09019568 8(1) 5(1) 4456.981 4288.794 0.02472953 8(1) 6(1) 4128.023 3955.976 0.00361480 8(1) 7(1) 2951.738 2871.576 0.10995501 9(1) 1(1) 5201.825 4980.658 0.38387016 9(1) 2(1) 4527.515 4350.884 0.08322011 9(1) 3(1) 4479.925 4308.641 0.01006294 9(1) 4(1) 4468.055 4305.945 0.03216789 9(1) 5(1) 4413.928 4266.740 0.04120447 9(1) 6(1) 4084.970 3916.638 0.01169707 9(1) 7(1) 2908.685 2830.161 0.69721640 9(1) 8(1) 2867.217 2791.060 0.06608489 10(1) 1(1) 5176.055 4942.116 0.53052047 10(1) 2(1) 4501.745 4320.462 0.03921054 10(1) 3(1) 4454.155 4279.825 0.01635276 10(1) 4(1) 4442.285 4276.265 0.02449198 10(1) 5(1) 4388.158 4222.941 0.00655613 10(1) 6(1) 4059.200 3886.416 0.00610874 10(1) 7(1) 2882.916 2797.881 0.40946755 10(1) 8(1) 2841.447 2760.341 0.05668206 10(1) 9(1) 2798.394 2708.666 1.69413770 11(1) 1(1) 5100.572 4880.686 0.11578483 11(1) 2(1) 4426.261 4249.907 0.08603959 11(1) 3(1) 4378.672 4213.009 0.01457100 11(1) 4(1) 4366.801 4213.407 0.03456492 11(1) 5(1) 4312.674 4151.367 0.15370990 11(1) 6(1) 3983.717 3819.640 0.03296634 11(1) 7(1) 2807.432 2733.889 0.19074683 11(1) 8(1) 2765.963 2694.382 0.20641276 11(1) 9(1) 2722.910 2650.672 0.05528036 11(1) 10(1) 2697.141 2621.819 0.14187689 12(1) 1(1) 5025.386 4805.849 0.03314525 12(1) 2(1) 4351.076 4176.826 0.06291159 12(1) 3(1) 4303.486 4138.497 0.04006428 12(1) 4(1) 4291.616 4132.441 0.01390917 12(1) 5(1) 4237.489 4076.206 0.15170361 12(1) 6(1) 3908.531 3744.773 0.07887642 12(1) 7(1) 2732.246 2659.816 0.01640994 12(1) 8(1) 2690.778 2619.377 0.00258728 12(1) 9(1) 2647.725 2579.316 0.03746535 12(1) 10(1) 2621.955 2546.525 0.06156356 12(1) 11(1) 2546.472 2474.594 0.08475743 13(1) 1(1) 4973.261 4759.719 0.38827548 13(1) 2(1) 4298.951 4132.823 0.01074223 13(1) 3(1) 4251.361 4094.607 0.08203645 13(1) 4(1) 4239.491 4090.694 0.04946822 13(1) 5(1) 4185.364 4029.381 0.06267205 13(1) 6(1) 3856.406 3700.039 0.03002219 13(1) 7(1) 2680.121 2614.995 0.06717992 13(1) 8(1) 2638.653 2574.805 0.08337831 13(1) 9(1) 2595.600 2527.015 0.09791925 13(1) 10(1) 2569.830 2498.402 0.48847478 13(1) 11(1) 2494.347 2432.949 0.35165453 13(1) 12(1) 2419.161 2363.009 0.03324728 14(1) 1(1) 4864.707 4647.787 0.02036005 14(1) 2(1) 4190.396 4017.343 0.07540081 14(1) 3(1) 4142.806 3979.137 0.07937577 14(1) 4(1) 4130.936 3973.690 0.04500821 14(1) 5(1) 4076.809 3918.411 0.42183956 14(1) 6(1) 3747.852 3582.300 0.07691426 14(1) 7(1) 2571.567 2497.039 0.01918435 14(1) 8(1) 2530.098 2456.883 0.02992903 14(1) 9(1) 2487.045 2413.339 0.47725380 14(1) 10(1) 2461.276 2382.164 0.15292855 14(1) 11(1) 2385.792 2319.566 0.11910852 14(1) 12(1) 2310.606 2245.231 0.06492637 14(1) 13(1) 2258.481 2197.027 0.02300734 15(1) 1(1) 4855.102 4645.761 0.03693085 15(1) 2(1) 4180.792 4012.194 0.09208833 15(1) 3(1) 4133.202 3974.214 0.08460113 15(1) 4(1) 4121.332 3969.173 0.11148545 15(1) 5(1) 4067.205 3911.520 0.02753964 15(1) 6(1) 3738.247 3575.683 0.17541183 15(1) 7(1) 2561.962 2491.236 0.13338829 15(1) 8(1) 2520.493 2451.148 0.17318557 15(1) 9(1) 2477.441 2410.562 0.07552032 15(1) 10(1) 2451.671 2381.149 0.16307424 15(1) 11(1) 2376.187 2316.406 0.02988672 15(1) 12(1) 2301.002 2242.595 0.12884034 15(1) 13(1) 2248.877 2196.157 0.10094761 15(1) 14(1) 2140.322 2078.502 0.40243677 16(1) 1(1) 4735.540 4532.582 0.06464143 16(1) 2(1) 4061.230 3906.287 0.02304582 16(1) 3(1) 4013.640 3863.009 0.02255362 16(1) 4(1) 4001.770 3860.974 0.10734094 16(1) 5(1) 3947.643 3801.784 0.09920483 16(1) 6(1) 3618.685 3469.380 0.10594010 16(1) 7(1) 2442.400 2381.202 0.05935024 16(1) 8(1) 2400.932 2346.569 0.02661536 16(1) 9(1) 2357.879 2306.465 0.03746533 16(1) 10(1) 2332.109 2275.744 0.18798299 16(1) 11(1) 2256.625 2207.276 0.22542545 16(1) 12(1) 2181.440 2132.362 0.01494198 16(1) 13(1) 2129.315 2092.393 0.32400493 16(1) 14(1) 2020.760 1972.592 0.08683200 16(1) 15(1) 2011.156 1965.934 0.01583266 17(1) 1(1) 4692.098 4479.718 0.00325629 17(1) 2(1) 4017.788 3852.993 0.07025511 17(1) 3(1) 3970.198 3811.972 0.05277681 17(1) 4(1) 3958.328 3807.552 0.03215458 17(1) 5(1) 3904.201 3749.379 0.08267088 17(1) 6(1) 3575.243 3414.557 0.08357604 17(1) 7(1) 2398.958 2331.846 0.06240244 17(1) 8(1) 2357.489 2291.689 0.14954882 17(1) 9(1) 2314.437 2250.785 0.16274797 17(1) 10(1) 2288.667 2221.311 0.02874018 17(1) 11(1) 2213.183 2152.918 0.28839265 17(1) 12(1) 2137.998 2079.521 0.08252073 17(1) 13(1) 2085.873 2035.088 0.04095104 17(1) 14(1) 1977.318 1915.765 1.28396683 17(1) 15(1) 1967.713 1912.635 0.53506129 17(1) 16(1) 1848.152 1804.036 0.02129748 18(1) 1(1) 4548.279 4358.737 0.01168809 18(1) 2(1) 3873.969 3721.928 0.02058200 18(1) 3(1) 3826.379 3683.892 0.04363999 18(1) 4(1) 3814.509 3678.495 0.03840534 18(1) 5(1) 3760.382 3624.752 0.02636910 18(1) 6(1) 3431.424 3285.468 0.07560937 18(1) 7(1) 2255.139 2204.997 0.02276011 18(1) 8(1) 2213.670 2158.935 0.57894614 18(1) 9(1) 2170.618 2125.238 0.02743047 18(1) 10(1) 2144.848 2095.654 0.01899247 18(1) 11(1) 2069.364 2030.651 0.03342666 18(1) 12(1) 1994.179 1956.606 0.14483010 18(1) 13(1) 1942.054 1909.548 0.00568107 18(1) 14(1) 1833.499 1791.469 0.27882719 18(1) 15(1) 1823.894 1784.964 0.10142232 18(1) 16(1) 1704.333 1681.634 0.02660027 18(1) 17(1) 1660.890 1626.524 0.16301212 19(1) 1(1) 4438.206 4238.332 0.01073550 19(1) 2(1) 3763.896 3610.444 0.01157572 19(1) 3(1) 3716.306 3568.111 0.04425857 19(1) 4(1) 3704.436 3564.969 0.01384255 19(1) 5(1) 3650.309 3506.862 0.05333766 19(1) 6(1) 3321.351 3173.653 0.04199427 19(1) 7(1) 2145.066 2088.735 0.03676524 19(1) 8(1) 2103.598 2048.328 0.15065141 19(1) 9(1) 2060.545 2009.983 0.05463949 19(1) 10(1) 2034.775 1978.879 0.00547406 19(1) 11(1) 1959.291 1910.104 0.19092473 19(1) 12(1) 1884.106 1835.414 0.00192311 19(1) 13(1) 1831.981 1792.877 0.12165572 19(1) 14(1) 1723.426 1675.250 0.11771084 19(1) 15(1) 1713.822 1670.318 0.04741281 19(1) 16(1) 1594.260 1562.536 0.03765617 19(1) 17(1) 1550.818 1507.519 0.10532076 19(1) 18(1) 1406.999 1378.111 11.99769624 20(1) 1(1) 4258.034 4068.193 0.02006867 20(1) 2(1) 3583.724 3437.237 0.15719637 20(1) 3(1) 3536.134 3397.429 0.14172884 20(1) 4(1) 3524.264 3393.188 0.06649210 20(1) 5(1) 3470.137 3336.380 0.07373552 20(1) 6(1) 3141.179 3002.510 0.01429020 20(1) 7(1) 1964.894 1917.548 0.05918246 20(1) 8(1) 1923.425 1877.670 0.23452659 20(1) 9(1) 1880.373 1836.955 0.16016120 20(1) 10(1) 1854.603 1808.481 0.07663534 20(1) 11(1) 1779.119 1741.246 0.19036856 20(1) 12(1) 1703.934 1666.334 0.08483638 20(1) 13(1) 1651.809 1621.810 0.03829853 20(1) 14(1) 1543.254 1502.818 0.05866098 20(1) 15(1) 1533.649 1499.783 0.11227896 20(1) 16(1) 1414.088 1394.096 16.08948756 20(1) 17(1) 1370.646 1338.082 0.85307630 20(1) 18(1) 1226.826 1212.440 0.10564246 20(1) 19(1) 1116.754 1095.138 0.86154550 21(1) 1(1) 4180.124 3987.050 2.63942430 21(1) 2(1) 3505.814 3325.403 0.01214681 21(1) 3(1) 3458.224 3283.192 0.14819581 21(1) 4(1) 3446.354 3280.903 0.00235979 21(1) 5(1) 3392.227 3234.881 0.04154806 21(1) 6(1) 3063.269 2890.724 0.16938655 21(1) 7(1) 1886.984 1807.784 0.03258618 21(1) 8(1) 1845.515 1768.177 0.03549770 21(1) 9(1) 1802.463 1723.147 0.24862735 21(1) 10(1) 1776.693 1698.779 0.88062566 21(1) 11(1) 1701.209 1634.850 0.18196348 21(1) 12(1) 1626.024 1563.149 0.03769235 21(1) 13(1) 1573.899 1516.203 2.03089356 21(1) 14(1) 1465.344 1394.252 0.34519182 21(1) 15(1) 1455.739 1391.311 7.38075398 21(1) 16(1) 1336.178 1289.023 2.41452292 21(1) 17(1) 1292.735 1232.232 0.59222868 21(1) 18(1) 1148.916 1093.596 2.37369109 21(1) 19(1) 1038.844 984.983 0.63727399 21(1) 20(1) 858.672 808.149 9.01097388 22(1) 1(1) 4060.800 3869.441 0.07789770 22(1) 2(1) 3386.489 3240.221 0.06762641 22(1) 3(1) 3338.899 3199.893 0.17511752 22(1) 4(1) 3327.029 3196.162 0.11937422 22(1) 5(1) 3272.902 3137.387 0.08076714 22(1) 6(1) 2943.945 2804.620 0.00621803 22(1) 7(1) 1767.660 1720.987 0.03138425 22(1) 8(1) 1726.191 1680.685 0.05149688 22(1) 9(1) 1683.138 1640.655 0.05193136 22(1) 10(1) 1657.368 1610.002 0.13163687 22(1) 11(1) 1581.885 1542.966 0.29110335 22(1) 12(1) 1506.699 1469.387 0.04058004 22(1) 13(1) 1454.574 1424.813 0.09828097 22(1) 14(1) 1346.020 1307.168 0.33777284 22(1) 15(1) 1336.415 1302.668 0.39534124 22(1) 16(1) 1216.853 1194.715 1.35351996 22(1) 17(1) 1173.411 1138.670 0.05842015 22(1) 18(1) 1029.592 1014.059 1.13444292 22(1) 19(1) 919.519 898.962 0.76120553 22(1) 20(1) 739.347 729.004 0.10787849 22(1) 21(1) 661.437 617.883 3.93529809 23(1) 1(1) 3954.863 3542.537 0.61392760 23(1) 2(1) 3280.553 2930.518 0.21175245 23(1) 3(1) 3232.963 2885.674 0.02278378 23(1) 4(1) 3221.093 2883.341 0.02197844 23(1) 5(1) 3166.966 2816.738 0.09860805 23(1) 6(1) 2838.008 2477.340 0.05750339 23(1) 7(1) 1661.723 1408.647 0.00656350 23(1) 8(1) 1620.255 1368.568 0.15675087 23(1) 9(1) 1577.202 1328.843 0.61763247 23(1) 10(1) 1551.432 1292.135 0.44861299 23(1) 11(1) 1475.948 1226.318 0.15802719 23(1) 12(1) 1400.763 1147.460 1.20892645 23(1) 13(1) 1348.638 1114.123 0.05420667 23(1) 14(1) 1240.083 988.993 0.15742677 23(1) 15(1) 1230.479 993.970 0.61891451 23(1) 16(1) 1110.917 877.425 0.05531916 23(1) 17(1) 1067.475 816.514 0.36682753 23(1) 18(1) 923.656 716.836 1.70468562 23(1) 19(1) 813.583 584.196 0.08586397 23(1) 20(1) 633.411 412.509 1.79742932 23(1) 21(1) 555.501 318.571 24.07010247 23(1) 22(1) 436.176 207.432 1.13963459 24(1) 1(1) 3918.157 3650.986 1.45320304 24(1) 2(1) 3243.847 3025.970 0.06999097 24(1) 3(1) 3196.257 2984.787 0.01984113 24(1) 4(1) 3184.387 2981.270 0.08055087 24(1) 5(1) 3130.260 2922.788 0.38515418 24(1) 6(1) 2801.302 2583.549 0.09641800 24(1) 7(1) 1625.017 1505.459 0.05614359 24(1) 8(1) 1583.548 1465.958 0.01611721 24(1) 9(1) 1540.496 1426.551 0.24677302 24(1) 10(1) 1514.726 1395.158 1.24669646 24(1) 11(1) 1439.242 1328.614 1.84613577 24(1) 12(1) 1364.057 1254.662 0.03786290 24(1) 13(1) 1311.932 1209.380 0.66469461 24(1) 14(1) 1203.377 1091.292 1.21337819 24(1) 15(1) 1193.772 1086.178 0.67071205 24(1) 16(1) 1074.211 982.576 16.07252517 24(1) 17(1) 1030.769 924.680 2.12711345 24(1) 18(1) 886.949 798.509 0.21511155 24(1) 19(1) 776.877 684.240 0.53404194 24(1) 20(1) 596.705 510.234 3.70197073 24(1) 21(1) 518.795 399.483 83.86941605 24(1) 22(1) 399.470 309.431 36.08161891 24(1) 23(1) 293.534 -101.304 200.12272055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000215 RMS 0.000000054 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 --- 0.00151 0.00299 0.00723 0.04130 0.04368 Eigenvalues --- 0.04850 0.05803 0.08833 0.09963 0.11087 Eigenvalues --- 0.13250 0.16251 0.16810 0.20404 0.21846 Eigenvalues --- 0.24163 0.26420 0.28935 0.31649 0.32881 Eigenvalues --- 0.33566 0.34150 0.37534 0.51815 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000392 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 2.87843 -0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48715 0.00000 0.00000 0.00000 0.00000 3.48715 R6 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.93402 0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88367 -0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97930 0.00000 0.00000 0.00000 0.00000 1.97930 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 -0.00000 0.00000 -0.00000 -0.00000 1.84047 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 0.00000 0.00000 0.00000 0.00000 1.87763 D1 1.06472 0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 -0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07152 0.00000 0.00000 0.00000 0.00000 -1.07151 D4 -1.10664 0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 -0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11104 -0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97943 0.00000 0.00000 0.00000 0.00000 0.97944 D10 -1.16847 0.00000 0.00000 -0.00001 -0.00001 -1.16848 D11 0.99377 -0.00000 0.00000 -0.00001 -0.00001 0.99376 D12 3.03173 -0.00000 0.00000 -0.00001 -0.00001 3.03172 D13 -1.50713 0.00000 0.00000 0.00001 0.00001 -1.50712 D14 2.67371 0.00000 0.00000 0.00001 0.00001 2.67372 D15 0.65715 0.00000 0.00000 0.00001 0.00001 0.65716 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.814097D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4056 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4514 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0653 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5802 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.0042 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8312 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3933 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4056 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4214 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1969 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.515 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.658 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1175 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.9491 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9381 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7045 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.3517 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.193 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.6525 -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 0.345658D+00 0.878574D+00 0.293061D+01 x -0.100696D+00 -0.255945D+00 -0.853740D+00 y 0.330595D+00 0.840290D+00 0.280290D+01 z -0.678519D-02 -0.172462D-01 -0.575272D-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 0.511964D+02 0.758652D+01 0.844114D+01 aniso 0.132473D+02 0.196305D+01 0.218418D+01 xx 0.581074D+02 0.861062D+01 0.958061D+01 yx 0.346984D+01 0.514177D+00 0.572099D+00 yy 0.509330D+02 0.754749D+01 0.839771D+01 zx 0.411645D+00 0.609994D-01 0.678710D-01 zy -0.526443D+00 -0.780108D-01 -0.867987D-01 zz 0.445488D+02 0.660146D+01 0.734511D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00003699 0.00001510 0.00000541 6 -2.40098132 0.39802791 1.53701625 16 -5.17485454 -1.26074813 0.22770280 1 -5.88623016 0.55486034 -1.39685386 1 -2.15536467 -0.35942492 3.44010133 1 -2.85996302 2.39801016 1.69890784 8 -0.20046000 0.89745693 -2.51903752 1 -1.41833022 -0.15154689 -3.38254248 1 0.52945351 -2.00292393 0.02794304 1 1.53776814 1.07623955 0.86228384 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345658D+00 0.878574D+00 0.293061D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345658D+00 0.878574D+00 0.293061D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511964D+02 0.758652D+01 0.844114D+01 aniso 0.132473D+02 0.196305D+01 0.218418D+01 xx 0.583107D+02 0.864075D+01 0.961413D+01 yx 0.394096D+01 0.583990D+00 0.649777D+00 yy 0.456482D+02 0.676437D+01 0.752637D+01 zx 0.685419D+00 0.101569D+00 0.113010D+00 zy 0.756306D+00 0.112073D+00 0.124698D+00 zz 0.496303D+02 0.735445D+01 0.818293D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-49\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\20-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\2-mercaptoethanol C1 H-bond\\0,1\C,-0.0000164416,-0.00 0002292,-0.0000133984\C,-1.3376430922,0.4309175541,-0.5875484181\S,-2. 726073203,-0.707678695,-0.1620291184\H,-2.5464331645,-1.5725721003,-1. 1737312636\H,-1.6262139945,1.4042129076,-0.186092305\H,-1.283672483,0. 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COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 3 hours 58 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 15 minutes 55.9 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 20 19:05:54 2025. -----Kestrel cluster job statistics----- Time info: real 16m17.839s user 241m5.020s sys 1m9.968s Disk space usage: 272K /scratch/17391