Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/587630/Gau-20436.inp" -scrdir="/scratch/webmo-13362/587630/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20437. 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). 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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 14-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=dim ethylsulfoxide) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C8H4O2N(-1) phthalamide benzyl chloride SN2 DMSO ------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 N 8 B9 5 A8 6 D7 0 C 4 B10 5 A9 6 D8 0 O 11 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 17 A16 1 D15 0 C 16 B18 17 A17 18 D16 0 C 19 B19 16 A18 17 D17 0 C 20 B20 19 A19 16 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 16 A22 17 D21 0 H 24 B24 19 A23 16 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 20 A26 19 D25 0 H 20 B28 19 A27 16 D26 0 Cl 1 B29 2 A28 3 D27 0 Variables: B1 1.40038 B2 1.40425 B3 1.38699 B4 1.3939 B5 1.40415 B6 1.08665 B7 1.51127 B8 1.23641 B9 1.37214 B10 1.51392 B11 1.23316 B12 1.08663 B13 1.08671 B14 1.08668 B15 6.88158 B16 1.07659 B17 1.07614 B18 1.46391 B19 1.40543 B20 1.39301 B21 1.39878 B22 1.39854 B23 1.40482 B24 1.08673 B25 1.08642 B26 1.08654 B27 1.08647 B28 1.08629 B29 9.08202 A1 120.93921 A2 117.57576 A3 121.46917 A4 120.91718 A5 121.15819 A6 132.17503 A7 125.08068 A8 108.89561 A9 106.51703 A10 124.90535 A11 121.28759 A12 119.38141 A13 119.39535 A14 87.56635 A15 68.16146 A16 118.27814 A17 119.96216 A18 120.19027 A19 120.42337 A20 120.06198 A21 119.9254 A22 120.71349 A23 119.41825 A24 119.86871 A25 120.03036 A26 119.87032 A27 119.16773 A28 92.2719 D1 0.03048 D2 -0.01831 D3 0.00178 D4 179.98684 D5 179.98667 D6 0.76884 D7 -179.26439 D8 179.91181 D9 179.73533 D10 -179.97195 D11 179.99145 D12 179.98982 D13 -3.09136 D14 159.62051 D15 86.53841 D16 -166.24433 D17 -5.4723 D18 -179.81203 D19 0.09142 D20 -0.25484 D21 174.61667 D22 -0.35465 D23 179.92696 D24 -179.96467 D25 -179.80726 D26 1.18147 D27 -0.40134 Add virtual bond connecting atoms C16 and N10 Dist= 4.36D+00. Add virtual bond connecting atoms H17 and N10 Dist= 4.41D+00. Add virtual bond connecting atoms H18 and N10 Dist= 4.59D+00. Add virtual bond connecting atoms Cl30 and C16 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 estimate D2E/DX2 ! ! R2 R(1,6) 1.4042 estimate D2E/DX2 ! ! R3 R(1,15) 1.0867 estimate D2E/DX2 ! ! R4 R(2,3) 1.4042 estimate D2E/DX2 ! ! R5 R(2,14) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.387 estimate D2E/DX2 ! ! R7 R(3,13) 1.0866 estimate D2E/DX2 ! ! R8 R(4,5) 1.3939 estimate D2E/DX2 ! ! R9 R(4,11) 1.5139 estimate D2E/DX2 ! ! R10 R(5,6) 1.3871 estimate D2E/DX2 ! ! R11 R(5,8) 1.5113 estimate D2E/DX2 ! ! R12 R(6,7) 1.0866 estimate D2E/DX2 ! ! R13 R(8,9) 1.2364 estimate D2E/DX2 ! ! R14 R(8,10) 1.3721 estimate D2E/DX2 ! ! R15 R(10,11) 1.3755 estimate D2E/DX2 ! ! R16 R(10,16) 2.3069 estimate D2E/DX2 ! ! R17 R(10,17) 2.335 estimate D2E/DX2 ! ! R18 R(10,18) 2.4315 estimate D2E/DX2 ! ! R19 R(11,12) 1.2332 estimate D2E/DX2 ! ! R20 R(16,17) 1.0766 estimate D2E/DX2 ! ! R21 R(16,18) 1.0761 estimate D2E/DX2 ! ! R22 R(16,19) 1.4639 estimate D2E/DX2 ! ! R23 R(16,30) 2.324 estimate D2E/DX2 ! ! R24 R(19,20) 1.4054 estimate D2E/DX2 ! ! R25 R(19,24) 1.4048 estimate D2E/DX2 ! ! R26 R(20,21) 1.393 estimate D2E/DX2 ! ! R27 R(20,29) 1.0863 estimate D2E/DX2 ! ! R28 R(21,22) 1.3988 estimate D2E/DX2 ! ! R29 R(21,28) 1.0865 estimate D2E/DX2 ! ! R30 R(22,23) 1.3985 estimate D2E/DX2 ! ! R31 R(22,27) 1.0865 estimate D2E/DX2 ! ! R32 R(23,24) 1.3933 estimate D2E/DX2 ! ! R33 R(23,26) 1.0864 estimate D2E/DX2 ! ! R34 R(24,25) 1.0867 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9172 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.3953 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.6875 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9392 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.3814 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.6794 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5758 estimate D2E/DX2 ! ! A8 A(2,3,13) 121.1366 estimate D2E/DX2 ! ! A9 A(4,3,13) 121.2876 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4692 estimate D2E/DX2 ! ! A11 A(3,4,11) 132.0138 estimate D2E/DX2 ! ! A12 A(5,4,11) 106.517 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.5529 estimate D2E/DX2 ! ! A14 A(4,5,8) 106.2721 estimate D2E/DX2 ! ! A15 A(6,5,8) 132.175 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.5458 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1582 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.296 estimate D2E/DX2 ! ! A19 A(5,8,9) 125.0807 estimate D2E/DX2 ! ! A20 A(5,8,10) 108.8956 estimate D2E/DX2 ! ! A21 A(9,8,10) 126.0237 estimate D2E/DX2 ! ! A22 A(8,10,11) 109.7866 estimate D2E/DX2 ! ! A23 A(8,10,16) 114.3241 estimate D2E/DX2 ! ! A24 A(8,10,17) 89.4857 estimate D2E/DX2 ! ! A25 A(8,10,18) 134.0871 estimate D2E/DX2 ! ! A26 A(11,10,16) 134.4359 estimate D2E/DX2 ! ! A27 A(11,10,17) 160.6852 estimate D2E/DX2 ! ! A28 A(11,10,18) 115.579 estimate D2E/DX2 ! ! A29 A(17,10,18) 45.5665 estimate D2E/DX2 ! ! A30 A(4,11,10) 108.5173 estimate D2E/DX2 ! ! A31 A(4,11,12) 124.9054 estimate D2E/DX2 ! ! A32 A(10,11,12) 126.5763 estimate D2E/DX2 ! ! A33 A(10,16,19) 96.3783 estimate D2E/DX2 ! ! A34 A(10,16,30) 161.7539 estimate D2E/DX2 ! ! A35 A(17,16,18) 118.2781 estimate D2E/DX2 ! ! A36 A(17,16,19) 119.9622 estimate D2E/DX2 ! ! A37 A(17,16,30) 90.4401 estimate D2E/DX2 ! ! A38 A(18,16,19) 120.2965 estimate D2E/DX2 ! ! A39 A(18,16,30) 89.7996 estimate D2E/DX2 ! ! A40 A(19,16,30) 101.6555 estimate D2E/DX2 ! ! A41 A(16,19,20) 120.1903 estimate D2E/DX2 ! ! A42 A(16,19,24) 120.7135 estimate D2E/DX2 ! ! A43 A(20,19,24) 119.0962 estimate D2E/DX2 ! ! A44 A(19,20,21) 120.4234 estimate D2E/DX2 ! ! A45 A(19,20,29) 119.1677 estimate D2E/DX2 ! ! A46 A(21,20,29) 120.4014 estimate D2E/DX2 ! ! A47 A(20,21,22) 120.062 estimate D2E/DX2 ! ! A48 A(20,21,28) 119.8703 estimate D2E/DX2 ! ! A49 A(22,21,28) 120.0676 estimate D2E/DX2 ! ! A50 A(21,22,23) 119.9254 estimate D2E/DX2 ! ! A51 A(21,22,27) 120.044 estimate D2E/DX2 ! ! A52 A(23,22,27) 120.0304 estimate D2E/DX2 ! ! A53 A(22,23,24) 120.0512 estimate D2E/DX2 ! ! A54 A(22,23,26) 120.0801 estimate D2E/DX2 ! ! A55 A(24,23,26) 119.8687 estimate D2E/DX2 ! ! A56 A(19,24,23) 120.4413 estimate D2E/DX2 ! ! A57 A(19,24,25) 119.4182 estimate D2E/DX2 ! ! A58 A(23,24,25) 120.1403 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0018 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9914 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.9898 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -0.0205 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0458 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9868 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 179.9662 estimate D2E/DX2 ! ! D8 D(15,1,6,7) -0.0012 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0305 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 179.9842 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -179.9592 estimate D2E/DX2 ! ! D12 D(14,2,3,13) -0.0054 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0183 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9395 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -179.972 estimate D2E/DX2 ! ! D16 D(13,3,4,11) 0.1068 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0271 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.9717 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.9118 estimate D2E/DX2 ! ! D20 D(11,4,5,8) -0.0327 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 179.3174 estimate D2E/DX2 ! ! D22 D(3,4,11,12) -0.3348 estimate D2E/DX2 ! ! D23 D(5,4,11,10) -0.6125 estimate D2E/DX2 ! ! D24 D(5,4,11,12) 179.7353 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0585 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.9742 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.9867 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.0461 estimate D2E/DX2 ! ! D29 D(4,5,8,9) -179.2949 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 0.6719 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 0.7688 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -179.2644 estimate D2E/DX2 ! ! D33 D(5,8,10,11) -1.0835 estimate D2E/DX2 ! ! D34 D(5,8,10,16) -169.3605 estimate D2E/DX2 ! ! D35 D(5,8,10,17) -179.7752 estimate D2E/DX2 ! ! D36 D(5,8,10,18) 169.7686 estimate D2E/DX2 ! ! D37 D(9,8,10,11) 178.8829 estimate D2E/DX2 ! ! D38 D(9,8,10,16) 10.6059 estimate D2E/DX2 ! ! D39 D(9,8,10,17) 0.1912 estimate D2E/DX2 ! ! D40 D(9,8,10,18) -10.265 estimate D2E/DX2 ! ! D41 D(8,10,11,4) 1.059 estimate D2E/DX2 ! ! D42 D(8,10,11,12) -179.2962 estimate D2E/DX2 ! ! D43 D(16,10,11,4) 166.0309 estimate D2E/DX2 ! ! D44 D(16,10,11,12) -14.3243 estimate D2E/DX2 ! ! D45 D(17,10,11,4) 177.1007 estimate D2E/DX2 ! ! D46 D(17,10,11,12) -3.2544 estimate D2E/DX2 ! ! D47 D(18,10,11,4) -171.6676 estimate D2E/DX2 ! ! D48 D(18,10,11,12) 7.9772 estimate D2E/DX2 ! ! D49 D(8,10,16,19) 95.7172 estimate D2E/DX2 ! ! D50 D(8,10,16,30) -75.525 estimate D2E/DX2 ! ! D51 D(11,10,16,19) -68.7522 estimate D2E/DX2 ! ! D52 D(11,10,16,30) 120.0055 estimate D2E/DX2 ! ! D53 D(10,16,19,20) -85.3302 estimate D2E/DX2 ! ! D54 D(10,16,19,24) 94.7588 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -5.4723 estimate D2E/DX2 ! ! D56 D(17,16,19,24) 174.6167 estimate D2E/DX2 ! ! D57 D(18,16,19,20) -171.4365 estimate D2E/DX2 ! ! D58 D(18,16,19,24) 8.6524 estimate D2E/DX2 ! ! D59 D(30,16,19,20) 91.8798 estimate D2E/DX2 ! ! D60 D(30,16,19,24) -88.0312 estimate D2E/DX2 ! ! D61 D(16,19,20,21) -179.812 estimate D2E/DX2 ! ! D62 D(16,19,20,29) 1.1815 estimate D2E/DX2 ! ! D63 D(24,19,20,21) 0.1004 estimate D2E/DX2 ! ! D64 D(24,19,20,29) -178.9061 estimate D2E/DX2 ! ! D65 D(16,19,24,23) 179.7818 estimate D2E/DX2 ! ! D66 D(16,19,24,25) -0.3547 estimate D2E/DX2 ! ! D67 D(20,19,24,23) -0.1302 estimate D2E/DX2 ! ! D68 D(20,19,24,25) 179.7334 estimate D2E/DX2 ! ! D69 D(19,20,21,22) 0.0914 estimate D2E/DX2 ! ! D70 D(19,20,21,28) -179.8073 estimate D2E/DX2 ! ! D71 D(29,20,21,22) 179.0856 estimate D2E/DX2 ! ! D72 D(29,20,21,28) -0.8131 estimate D2E/DX2 ! ! D73 D(20,21,22,23) -0.2548 estimate D2E/DX2 ! ! D74 D(20,21,22,27) 179.935 estimate D2E/DX2 ! ! D75 D(28,21,22,23) 179.6436 estimate D2E/DX2 ! ! D76 D(28,21,22,27) -0.1665 estimate D2E/DX2 ! ! D77 D(21,22,23,24) 0.2252 estimate D2E/DX2 ! ! D78 D(21,22,23,26) -179.7337 estimate D2E/DX2 ! ! D79 D(27,22,23,24) -179.9647 estimate D2E/DX2 ! ! D80 D(27,22,23,26) 0.0765 estimate D2E/DX2 ! ! D81 D(22,23,24,19) -0.032 estimate D2E/DX2 ! ! D82 D(22,23,24,25) -179.8945 estimate D2E/DX2 ! ! D83 D(26,23,24,19) 179.927 estimate D2E/DX2 ! ! D84 D(26,23,24,25) 0.0644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 180 maximum allowed number of steps= 180. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.400377 3 6 0 1.204442 0.000000 2.122341 4 6 0 2.387230 0.000654 1.397952 5 6 0 2.386844 0.000910 0.004056 6 6 0 1.204638 -0.000037 -0.721452 7 1 0 1.209209 -0.000251 -1.808091 8 6 0 3.837458 0.000910 -0.419801 9 8 0 4.235783 0.013554 -1.590217 10 7 0 4.628057 -0.014561 0.701577 11 6 0 3.838797 -0.000332 1.827958 12 8 0 4.228133 0.003881 2.998033 13 1 0 1.208186 0.000257 3.208961 14 1 0 -0.946927 0.000171 1.933539 15 1 0 -0.946772 -0.000168 -0.533377 16 6 0 6.865372 0.370777 0.292209 17 1 0 6.524319 0.003848 -0.660729 18 1 0 7.006496 -0.337201 1.090284 19 6 0 6.837511 1.806800 0.575226 20 6 0 6.475914 2.718625 -0.431274 21 6 0 6.451553 4.086387 -0.168399 22 6 0 6.789928 4.561715 1.102883 23 6 0 7.147744 3.661744 2.111805 24 6 0 7.171785 2.293499 1.849944 25 1 0 7.447950 1.592771 2.633330 26 1 0 7.406828 4.027875 3.101321 27 1 0 6.771848 5.628699 1.307303 28 1 0 6.167627 4.783072 -0.952253 29 1 0 6.199895 2.342375 -1.412227 30 17 0 9.074662 0.063567 -0.360028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400377 0.000000 3 C 2.440289 1.404247 0.000000 4 C 2.766430 2.387231 1.386985 0.000000 5 C 2.386848 2.765274 2.425944 1.393896 0.000000 6 C 1.404153 2.439941 2.843793 2.427014 1.387074 7 H 2.175174 3.428769 3.930435 3.415618 2.161181 8 C 3.860352 4.247250 3.659954 2.325379 1.511270 9 O 4.524471 5.185142 4.792943 3.513755 2.441402 10 N 4.680954 4.680539 3.706740 2.346588 2.347298 11 C 4.251799 3.862536 2.650753 1.513920 2.331263 12 O 5.183177 4.519915 3.147946 2.439097 3.514861 13 H 3.428869 2.175015 1.086627 2.160995 3.414769 14 H 2.152962 1.086707 2.159638 3.376901 3.851874 15 H 1.086678 2.153087 3.417683 3.852999 3.376660 16 C 6.881583 6.964111 5.960955 4.627463 4.503004 17 H 6.557692 6.842143 6.003881 4.621005 4.190543 18 H 7.098832 7.021456 5.902769 4.641813 4.757667 19 C 7.095560 7.120180 6.114700 4.872786 4.836932 20 C 7.036646 7.258328 6.457576 5.239349 4.929096 21 C 7.638681 7.796290 7.034075 5.972050 5.765650 22 C 8.254013 8.185406 7.283282 6.346188 6.433935 23 C 8.304115 8.062552 6.980782 6.047781 6.364784 24 C 7.753511 7.542994 6.398713 5.324791 5.617733 25 H 8.058741 7.715507 6.463700 5.447190 5.921308 26 H 8.983489 8.601052 7.460012 6.657052 7.142110 27 H 8.902203 8.806182 7.958804 7.134983 7.252498 28 H 7.862836 8.151827 7.547458 6.533482 6.170731 29 H 6.776415 7.199733 6.552438 5.283671 4.693365 30 Cl 9.082024 9.244056 8.252670 6.914926 6.698014 6 7 8 9 10 6 C 0.000000 7 H 1.086649 0.000000 8 C 2.650044 2.972380 0.000000 9 O 3.153217 3.034437 1.236405 0.000000 10 N 3.707427 4.241127 1.372142 2.325293 0.000000 11 C 3.665826 4.487269 2.247759 3.441179 1.375452 12 O 4.793340 5.675628 3.440091 4.588267 2.331092 13 H 3.930415 5.017052 4.481181 5.674384 4.240603 14 H 3.417340 4.318416 5.331843 6.267178 5.709501 15 H 2.159615 2.504626 4.785578 5.289232 5.709994 16 C 5.762718 6.044923 3.132414 3.253594 2.306869 17 H 5.320029 5.437541 2.697643 2.470109 2.334958 18 H 6.087497 6.490197 3.526681 3.871042 2.431494 19 C 6.056013 6.373650 3.640279 3.830648 2.866184 20 C 5.938154 6.084907 3.787817 3.698479 3.488300 21 C 6.673443 6.846266 4.856729 4.849656 4.571626 22 C 7.438632 7.773656 5.642393 5.870453 5.077109 23 C 7.533690 8.002624 5.546956 5.957665 4.674696 24 C 6.890517 7.361714 4.639552 5.064876 3.621663 25 H 7.264333 7.822137 4.989116 5.536270 3.777166 26 H 8.324952 8.873478 6.430797 6.941241 5.460919 27 H 8.172659 8.504923 6.577655 6.808605 6.067053 28 H 6.896569 6.942517 5.346239 5.185298 5.303085 29 H 5.560275 5.527346 3.471092 3.051692 3.534683 30 Cl 7.878575 7.997894 5.237920 4.993057 4.572243 11 12 13 14 15 11 C 0.000000 12 O 1.233157 0.000000 13 H 2.971075 3.027307 0.000000 14 H 4.786889 5.283409 2.504239 0.000000 15 H 5.336438 6.265023 4.318442 2.466916 0.000000 16 C 3.414147 3.796199 6.375616 7.991454 7.864400 17 H 3.661367 4.319608 6.575393 7.908841 7.472178 18 H 3.269856 3.387498 6.182481 8.005113 8.124306 19 C 3.718515 3.991161 6.472207 8.105949 8.067788 20 C 4.410357 4.917571 6.956278 8.251116 7.905601 21 C 5.245303 5.624654 7.456267 8.709352 8.459808 22 C 5.481532 5.561317 7.509881 9.019790 9.129330 23 C 4.943734 4.763348 7.063185 8.886090 9.269724 24 C 4.046104 3.901993 6.532259 8.436814 8.766533 25 H 4.026486 3.608989 6.465455 8.573217 9.112455 26 H 5.529806 5.129064 7.393001 9.347264 9.960863 27 H 6.368663 6.400596 8.139411 9.573505 9.728790 28 H 6.002831 6.496696 8.049043 9.045487 8.583095 29 H 4.643475 5.367196 7.194307 8.231472 7.571970 30 Cl 5.675002 5.896523 8.638469 10.280891 10.023136 16 17 18 19 20 16 C 0.000000 17 H 1.076589 0.000000 18 H 1.076138 1.847933 0.000000 19 C 1.463912 2.208237 2.211466 0.000000 20 C 2.487468 2.724887 3.454668 1.405425 0.000000 21 C 3.766850 4.112762 4.632534 2.428674 1.393007 22 C 4.269292 4.894388 4.903717 2.805396 2.418517 23 C 3.771091 4.632041 4.129772 2.428608 2.794294 24 C 2.493450 3.459075 2.743171 1.404821 2.422587 25 H 2.704351 3.772081 2.510112 2.157368 3.406493 26 H 4.643130 5.578946 4.822699 3.411518 3.880716 27 H 5.355830 5.964342 5.974456 3.891935 3.402757 28 H 4.637228 4.801375 5.576097 3.411764 2.151372 29 H 2.689826 2.477642 3.754104 2.154846 1.086287 30 Cl 2.323953 2.568703 2.557603 2.986370 3.715899 21 22 23 24 25 21 C 0.000000 22 C 1.398783 0.000000 23 C 2.421638 1.398536 0.000000 24 C 2.794081 2.418413 1.393285 0.000000 25 H 3.880800 3.404393 2.154707 1.086729 0.000000 26 H 3.406910 2.158542 1.086425 2.151569 2.480008 27 H 2.158475 1.086540 2.158108 3.402641 4.301648 28 H 1.086468 2.158667 3.406825 3.880543 4.967258 29 H 2.156853 3.405787 3.880457 3.404221 4.299543 30 Cl 4.806298 5.252948 4.771776 3.671174 3.734280 26 27 28 29 30 26 H 0.000000 27 H 2.486832 0.000000 28 H 4.305508 2.487120 0.000000 29 H 4.966861 4.303824 2.483871 0.000000 30 Cl 5.520720 6.249291 5.574523 3.816330 0.000000 Stoichiometry C15H11ClNO2(1-) Framework group C1[X(C15H11ClNO2)] Deg. of freedom 84 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 4.845990 -0.004641 0.961229 2 6 0 4.908970 0.750105 -0.216671 3 6 0 3.793146 0.864189 -1.061557 4 6 0 2.632723 0.204223 -0.685271 5 6 0 2.570326 -0.546734 0.487382 6 6 0 3.665074 -0.668574 1.330386 7 1 0 3.611910 -1.255444 2.243382 8 6 0 1.168274 -1.106412 0.557714 9 8 0 0.732107 -1.817921 1.469971 10 7 0 0.469580 -0.695106 -0.549276 11 6 0 1.268458 0.103725 -1.333834 12 8 0 0.948637 0.648861 -2.392709 13 1 0 3.838369 1.449185 -1.976157 14 1 0 5.835681 1.253819 -0.478228 15 1 0 5.724688 -0.076058 1.596570 16 6 0 -1.796830 -1.114183 -0.452295 17 1 0 -1.405044 -1.847404 0.231764 18 1 0 -1.684226 -1.290300 -1.507935 19 6 0 -2.186042 0.209029 0.038278 20 6 0 -2.158652 0.488435 1.415377 21 6 0 -2.531737 1.744647 1.887827 22 6 0 -2.939000 2.737942 0.991114 23 6 0 -2.966213 2.470316 -0.381307 24 6 0 -2.592633 1.214333 -0.854790 25 1 0 -2.611598 1.005340 -1.921065 26 1 0 -3.277969 3.241321 -1.080362 27 1 0 -3.230952 3.717346 1.360032 28 1 0 -2.504188 1.951880 2.953992 29 1 0 -1.827346 -0.282291 2.105475 30 17 0 -3.840792 -2.219269 -0.494242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627903 0.1909557 0.1769892 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 600 primitive gaussians, 311 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1398.8952982900 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.00D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. 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. Inv3: Mode=1 IEnd= 19984683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1899 632. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2561 1332. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1243.76753203 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0071 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.46697 -19.11092 -19.10891 -14.29618 -10.26939 Alpha occ. eigenvalues -- -10.26929 -10.24927 -10.20402 -10.19680 -10.19663 Alpha occ. eigenvalues -- -10.19615 -10.19570 -10.19517 -10.19447 -10.19367 Alpha occ. eigenvalues -- -10.19281 -10.19260 -10.18919 -10.18861 -9.38135 Alpha occ. eigenvalues -- -7.14192 -7.13757 -7.13755 -1.02033 -1.00589 Alpha occ. eigenvalues -- -0.89831 -0.86072 -0.84695 -0.78242 -0.75031 Alpha occ. eigenvalues -- -0.74770 -0.74571 -0.72720 -0.67319 -0.62743 Alpha occ. eigenvalues -- -0.61834 -0.60817 -0.58410 -0.56804 -0.54198 Alpha occ. eigenvalues -- -0.51396 -0.48297 -0.46908 -0.46365 -0.45819 Alpha occ. eigenvalues -- -0.45329 -0.43645 -0.42894 -0.42316 -0.42035 Alpha occ. eigenvalues -- -0.41587 -0.40927 -0.39924 -0.38021 -0.36291 Alpha occ. eigenvalues -- -0.35877 -0.35539 -0.35269 -0.34978 -0.34268 Alpha occ. eigenvalues -- -0.32745 -0.27624 -0.26129 -0.25958 -0.25592 Alpha occ. eigenvalues -- -0.25563 -0.25255 -0.24214 -0.23267 -0.23111 Alpha occ. eigenvalues -- -0.22411 Alpha virt. eigenvalues -- -0.05758 -0.05142 -0.01409 -0.00315 0.03711 Alpha virt. eigenvalues -- 0.05120 0.09787 0.10791 0.12263 0.13192 Alpha virt. eigenvalues -- 0.14064 0.14995 0.16677 0.16859 0.17621 Alpha virt. eigenvalues -- 0.18005 0.18699 0.18926 0.19384 0.19742 Alpha virt. eigenvalues -- 0.24722 0.24847 0.25181 0.27141 0.27989 Alpha virt. eigenvalues -- 0.30472 0.31533 0.32388 0.33728 0.34576 Alpha virt. eigenvalues -- 0.34683 0.34916 0.37988 0.40036 0.40298 Alpha virt. eigenvalues -- 0.44668 0.45313 0.46517 0.48678 0.49543 Alpha virt. eigenvalues -- 0.50816 0.51752 0.52789 0.53350 0.54076 Alpha virt. eigenvalues -- 0.54766 0.55146 0.55611 0.55884 0.56529 Alpha virt. eigenvalues -- 0.57717 0.58065 0.58440 0.59141 0.59619 Alpha virt. eigenvalues -- 0.60361 0.60599 0.61096 0.61343 0.61439 Alpha virt. eigenvalues -- 0.63360 0.63433 0.64782 0.65478 0.66555 Alpha virt. eigenvalues -- 0.67196 0.67495 0.68817 0.69583 0.71110 Alpha virt. eigenvalues -- 0.73464 0.74422 0.76062 0.77630 0.78075 Alpha virt. eigenvalues -- 0.81336 0.82002 0.82397 0.82982 0.83441 Alpha virt. eigenvalues -- 0.83817 0.84392 0.84526 0.86300 0.87357 Alpha virt. eigenvalues -- 0.87856 0.88557 0.89548 0.90124 0.91134 Alpha virt. eigenvalues -- 0.91941 0.92799 0.93993 0.94410 0.94846 Alpha virt. eigenvalues -- 0.95763 0.97650 0.98131 0.99570 0.99711 Alpha virt. eigenvalues -- 1.00503 1.01149 1.03267 1.04599 1.06469 Alpha virt. eigenvalues -- 1.07665 1.08989 1.10780 1.12841 1.13760 Alpha virt. eigenvalues -- 1.15463 1.16218 1.17524 1.19904 1.21909 Alpha virt. eigenvalues -- 1.23194 1.24371 1.25208 1.26718 1.28380 Alpha virt. eigenvalues -- 1.31753 1.33361 1.36088 1.37263 1.40804 Alpha virt. eigenvalues -- 1.41837 1.42227 1.42918 1.43473 1.43530 Alpha virt. eigenvalues -- 1.44900 1.45382 1.47240 1.48030 1.49047 Alpha virt. eigenvalues -- 1.49216 1.49548 1.50606 1.52351 1.55051 Alpha virt. eigenvalues -- 1.63618 1.68397 1.72755 1.73730 1.76842 Alpha virt. eigenvalues -- 1.76891 1.77240 1.79496 1.80452 1.80905 Alpha virt. eigenvalues -- 1.82327 1.83521 1.84889 1.86013 1.88827 Alpha virt. eigenvalues -- 1.89466 1.90794 1.91896 1.93205 1.94591 Alpha virt. eigenvalues -- 1.95645 1.96388 1.97800 1.98328 1.99931 Alpha virt. eigenvalues -- 2.01923 2.03667 2.04975 2.07018 2.10003 Alpha virt. eigenvalues -- 2.11993 2.13529 2.14170 2.14786 2.15282 Alpha virt. eigenvalues -- 2.17424 2.17963 2.19509 2.22309 2.25299 Alpha virt. eigenvalues -- 2.26491 2.27102 2.29615 2.30111 2.30952 Alpha virt. eigenvalues -- 2.31344 2.34912 2.36701 2.39779 2.41626 Alpha virt. eigenvalues -- 2.42559 2.55423 2.56404 2.56983 2.58043 Alpha virt. eigenvalues -- 2.58283 2.58955 2.62330 2.64790 2.65169 Alpha virt. eigenvalues -- 2.70834 2.71496 2.71643 2.72328 2.72920 Alpha virt. eigenvalues -- 2.74297 2.74737 2.75649 2.80333 2.82303 Alpha virt. eigenvalues -- 2.87498 2.88840 2.93086 2.98143 3.05779 Alpha virt. eigenvalues -- 3.06621 3.07719 3.16832 3.31106 3.40625 Alpha virt. eigenvalues -- 3.45205 4.00774 4.05548 4.08052 4.08525 Alpha virt. eigenvalues -- 4.11607 4.12544 4.14271 4.14626 4.26164 Alpha virt. eigenvalues -- 4.30245 4.32035 4.32761 4.35562 4.41226 Alpha virt. eigenvalues -- 4.42805 4.61669 4.68357 4.72115 4.90111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920293 0.534693 -0.025592 -0.039402 -0.010441 0.476282 2 C 0.534693 4.916924 0.477959 -0.011762 -0.036945 -0.027406 3 C -0.025592 0.477959 5.117193 0.477545 -0.060044 -0.050526 4 C -0.039402 -0.011762 0.477545 5.189475 0.419463 -0.055807 5 C -0.010441 -0.036945 -0.060044 0.419463 5.096377 0.473423 6 C 0.476282 -0.027406 -0.050526 -0.055807 0.473423 5.116577 7 H -0.043449 0.004132 0.000351 0.005255 -0.042723 0.355395 8 C 0.005950 -0.000351 0.009811 -0.009646 0.285117 -0.064976 9 O 0.000197 -0.000003 -0.000083 0.004252 -0.081709 0.003049 10 N -0.000199 -0.000134 0.007888 -0.124330 -0.096082 0.008726 11 C -0.000538 0.005916 -0.063548 0.244354 -0.016807 0.009820 12 O -0.000009 0.000244 0.001833 -0.097050 0.005272 -0.000057 13 H 0.003997 -0.042759 0.353238 -0.040499 0.005212 0.000472 14 H -0.039277 0.362937 -0.040192 0.002759 0.001003 0.004234 15 H 0.362633 -0.038935 0.004147 0.001045 0.002413 -0.039523 16 C 0.000000 0.000000 -0.000003 0.000540 0.000225 -0.000002 17 H -0.000000 0.000000 0.000001 -0.000116 0.000719 -0.000010 18 H 0.000000 -0.000000 -0.000000 0.000092 -0.000035 0.000000 19 C -0.000000 -0.000000 0.000001 -0.000027 -0.000024 0.000001 20 C -0.000000 -0.000000 0.000000 -0.000049 -0.000071 0.000003 21 C -0.000000 0.000000 -0.000000 -0.000004 0.000002 0.000000 22 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 24 C 0.000000 -0.000000 0.000001 0.000030 -0.000013 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000008 -0.000000 0.000000 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000004 0.000050 -0.000001 30 Cl 0.000000 0.000000 -0.000000 0.000001 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.043449 0.005950 0.000197 -0.000199 -0.000538 -0.000009 2 C 0.004132 -0.000351 -0.000003 -0.000134 0.005916 0.000244 3 C 0.000351 0.009811 -0.000083 0.007888 -0.063548 0.001833 4 C 0.005255 -0.009646 0.004252 -0.124330 0.244354 -0.097050 5 C -0.042723 0.285117 -0.081709 -0.096082 -0.016807 0.005272 6 C 0.355395 -0.064976 0.003049 0.008726 0.009820 -0.000057 7 H 0.573454 -0.004233 0.005181 0.000253 -0.000132 0.000001 8 C -0.004233 4.492762 0.534594 0.274767 -0.053270 0.001570 9 O 0.005181 0.534594 8.194085 -0.086811 0.001806 -0.000019 10 N 0.000253 0.274767 -0.086811 7.412143 0.304650 -0.084744 11 C -0.000132 -0.053270 0.001806 0.304650 4.479205 0.578327 12 O 0.000001 0.001570 -0.000019 -0.084744 0.578327 8.168520 13 H 0.000020 -0.000196 0.000001 0.000242 -0.003540 0.005121 14 H -0.000147 0.000011 0.000000 0.000002 -0.000096 0.000002 15 H -0.003953 -0.000113 0.000002 0.000002 0.000012 -0.000000 16 C 0.000000 -0.005980 -0.010246 0.037745 -0.001973 -0.000624 17 H -0.000003 0.001660 0.024189 -0.020856 0.001043 -0.000006 18 H -0.000000 0.000719 0.000074 -0.007914 0.000610 0.001303 19 C -0.000000 -0.000543 -0.000267 -0.006382 0.000017 -0.000262 20 C 0.000000 0.001348 -0.001229 -0.002627 0.000071 0.000019 21 C -0.000000 0.000011 0.000022 -0.000079 0.000004 -0.000000 22 C -0.000000 0.000001 0.000000 0.000033 0.000007 0.000000 23 C 0.000000 -0.000004 -0.000000 -0.000012 -0.000001 -0.000032 24 C -0.000000 0.000027 0.000010 -0.002897 0.001012 0.000345 25 H -0.000000 0.000005 0.000000 -0.000072 0.000172 0.000570 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000000 -0.000001 -0.000001 -0.000000 -0.000000 -0.000000 29 H -0.000001 0.000727 0.004981 -0.000808 0.000001 0.000001 30 Cl -0.000000 0.000012 0.000037 0.002483 0.000017 -0.000000 13 14 15 16 17 18 1 C 0.003997 -0.039277 0.362633 0.000000 -0.000000 0.000000 2 C -0.042759 0.362937 -0.038935 0.000000 0.000000 -0.000000 3 C 0.353238 -0.040192 0.004147 -0.000003 0.000001 -0.000000 4 C -0.040499 0.002759 0.001045 0.000540 -0.000116 0.000092 5 C 0.005212 0.001003 0.002413 0.000225 0.000719 -0.000035 6 C 0.000472 0.004234 -0.039523 -0.000002 -0.000010 0.000000 7 H 0.000020 -0.000147 -0.003953 0.000000 -0.000003 -0.000000 8 C -0.000196 0.000011 -0.000113 -0.005980 0.001660 0.000719 9 O 0.000001 0.000000 0.000002 -0.010246 0.024189 0.000074 10 N 0.000242 0.000002 0.000002 0.037745 -0.020856 -0.007914 11 C -0.003540 -0.000096 0.000012 -0.001973 0.001043 0.000610 12 O 0.005121 0.000002 -0.000000 -0.000624 -0.000006 0.001303 13 H 0.572139 -0.003977 -0.000150 -0.000000 -0.000000 -0.000000 14 H -0.003977 0.566632 -0.004932 -0.000000 0.000000 -0.000000 15 H -0.000150 -0.004932 0.566163 -0.000000 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 5.234956 0.342586 0.362501 17 H -0.000000 0.000000 -0.000000 0.342586 0.484781 -0.024659 18 H -0.000000 -0.000000 0.000000 0.362501 -0.024659 0.490262 19 C 0.000000 0.000000 0.000000 0.358112 -0.021676 -0.024345 20 C -0.000000 0.000000 0.000000 -0.052908 -0.005564 0.004199 21 C 0.000000 0.000000 -0.000000 0.006805 0.000074 -0.000166 22 C -0.000000 -0.000000 -0.000000 0.000281 0.000011 0.000009 23 C 0.000000 0.000000 0.000000 0.006714 -0.000171 0.000035 24 C 0.000000 0.000000 0.000000 -0.056087 0.004257 -0.004499 25 H -0.000000 -0.000000 -0.000000 -0.009599 0.000057 0.005101 26 H 0.000000 0.000000 0.000000 -0.000179 0.000002 -0.000005 27 H -0.000000 -0.000000 -0.000000 0.000006 -0.000000 -0.000000 28 H 0.000000 0.000000 0.000000 -0.000176 -0.000005 0.000002 29 H -0.000000 -0.000000 -0.000000 -0.010678 0.005697 0.000077 30 Cl -0.000000 -0.000000 -0.000000 0.073263 -0.021888 -0.024344 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000001 4 C -0.000027 -0.000049 -0.000004 0.000000 0.000000 0.000030 5 C -0.000024 -0.000071 0.000002 0.000000 -0.000001 -0.000013 6 C 0.000001 0.000003 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C -0.000543 0.001348 0.000011 0.000001 -0.000004 0.000027 9 O -0.000267 -0.001229 0.000022 0.000000 -0.000000 0.000010 10 N -0.006382 -0.002627 -0.000079 0.000033 -0.000012 -0.002897 11 C 0.000017 0.000071 0.000004 0.000007 -0.000001 0.001012 12 O -0.000262 0.000019 -0.000000 0.000000 -0.000032 0.000345 13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.358112 -0.052908 0.006805 0.000281 0.006714 -0.056087 17 H -0.021676 -0.005564 0.000074 0.000011 -0.000171 0.004257 18 H -0.024345 0.004199 -0.000166 0.000009 0.000035 -0.004499 19 C 4.580452 0.529319 -0.018283 -0.034368 -0.016895 0.527700 20 C 0.529319 4.998082 0.516718 -0.035575 -0.045875 -0.046588 21 C -0.018283 0.516718 4.893698 0.538616 -0.027262 -0.045994 22 C -0.034368 -0.035575 0.538616 4.876918 0.539866 -0.035931 23 C -0.016895 -0.045875 -0.027262 0.539866 4.888203 0.519157 24 C 0.527700 -0.046588 -0.045994 -0.035931 0.519157 4.995101 25 H -0.040980 0.005920 0.000225 0.004644 -0.043587 0.358149 26 H 0.003472 0.000706 0.004428 -0.041429 0.361820 -0.038389 27 H 0.000585 0.004571 -0.041724 0.362778 -0.041594 0.004630 28 H 0.003490 -0.038226 0.361719 -0.041546 0.004412 0.000722 29 H -0.040123 0.353028 -0.043534 0.004709 0.000160 0.006072 30 Cl -0.030686 -0.003037 -0.000195 0.000104 -0.000214 -0.003551 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 C 0.000008 -0.000000 -0.000000 0.000000 -0.000004 0.000001 5 C -0.000000 -0.000000 0.000000 -0.000000 0.000050 0.000001 6 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000000 8 C 0.000005 -0.000000 0.000000 -0.000001 0.000727 0.000012 9 O 0.000000 -0.000000 0.000000 -0.000001 0.004981 0.000037 10 N -0.000072 -0.000000 -0.000000 -0.000000 -0.000808 0.002483 11 C 0.000172 -0.000000 -0.000000 -0.000000 0.000001 0.000017 12 O 0.000570 -0.000001 0.000000 -0.000000 0.000001 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 C -0.009599 -0.000179 0.000006 -0.000176 -0.010678 0.073263 17 H 0.000057 0.000002 -0.000000 -0.000005 0.005697 -0.021888 18 H 0.005101 -0.000005 -0.000000 0.000002 0.000077 -0.024344 19 C -0.040980 0.003472 0.000585 0.003490 -0.040123 -0.030686 20 C 0.005920 0.000706 0.004571 -0.038226 0.353028 -0.003037 21 C 0.000225 0.004428 -0.041724 0.361719 -0.043534 -0.000195 22 C 0.004644 -0.041429 0.362778 -0.041546 0.004709 0.000104 23 C -0.043587 0.361820 -0.041594 0.004412 0.000160 -0.000214 24 C 0.358149 -0.038389 0.004630 0.000722 0.006072 -0.003551 25 H 0.572053 -0.005182 -0.000161 0.000015 -0.000151 0.000687 26 H -0.005182 0.568425 -0.005165 -0.000168 0.000015 -0.000000 27 H -0.000161 -0.005165 0.569426 -0.005170 -0.000155 -0.000000 28 H 0.000015 -0.000168 -0.005170 0.568720 -0.005202 0.000000 29 H -0.000151 0.000015 -0.000155 -0.005202 0.570931 0.000509 30 Cl 0.000687 -0.000000 -0.000000 0.000000 0.000509 17.619898 Mulliken charges: 1 1 C -0.145137 2 C -0.144512 3 C -0.209980 4 C 0.033876 5 C 0.055618 6 C -0.209672 7 H 0.150597 8 C 0.530221 9 O -0.592110 10 N -0.614985 11 C 0.512862 12 O -0.580322 13 H 0.150680 14 H 0.151042 15 H 0.151190 16 C -0.275279 17 H 0.229879 18 H 0.220984 19 C 0.231714 20 C -0.182236 21 C -0.145081 22 C -0.139130 23 C -0.144723 24 C -0.183262 25 H 0.152126 26 H 0.151650 27 H 0.151974 28 H 0.151414 29 H 0.153701 30 Cl -0.613096 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006053 2 C 0.006530 3 C -0.059301 4 C 0.033876 5 C 0.055618 6 C -0.059075 8 C 0.530221 9 O -0.592110 10 N -0.614985 11 C 0.512862 12 O -0.580322 16 C 0.175584 19 C 0.231714 20 C -0.028535 21 C 0.006333 22 C 0.012844 23 C 0.006927 24 C -0.031137 30 Cl -0.613096 Electronic spatial extent (au): = 6353.4165 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7086 Y= 8.6014 Z= 3.3873 Tot= 12.7003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.8772 YY= -132.0113 ZZ= -124.8332 XY= -25.2776 XZ= -1.3209 YZ= 3.8529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3033 YY= 2.5626 ZZ= 9.7407 XY= -25.2776 XZ= -1.3209 YZ= 3.8529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 255.9190 YYY= 59.9531 ZZZ= 28.2154 XYY= 31.8583 XXY= 122.0176 XXZ= 27.5696 XZZ= -11.4902 YZZ= 6.6209 YYZ= -0.3452 XYZ= 6.0710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6460.2559 YYYY= -1573.4561 ZZZZ= -1030.1768 XXXY= -312.7277 XXXZ= -0.5298 YYYX= -203.6129 YYYZ= 0.3516 ZZZX= 15.1256 ZZZY= 26.6550 XXYY= -1441.2391 XXZZ= -1140.0455 YYZZ= -424.9055 XXYZ= -91.9771 YYXZ= -50.9661 ZZXY= -36.3026 N-N= 1.398895298290D+03 E-N=-5.734200445673D+03 KE= 1.234954780806D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000719 0.000003571 0.000000032 2 6 0.000000649 0.000003607 0.000002276 3 6 -0.000002755 0.000008361 0.000001717 4 6 0.000009402 -0.000009927 -0.000001331 5 6 0.000011472 -0.000015988 0.000003887 6 6 -0.000003598 0.000012010 -0.000000125 7 1 -0.000000849 0.000000621 0.000000502 8 6 -0.000024613 0.000014593 0.000010120 9 8 0.000000009 -0.000005060 0.000001320 10 7 0.000018930 -0.000029711 -0.000019349 11 6 -0.000019301 0.000022526 -0.000006725 12 8 0.000001165 -0.000004892 0.000002549 13 1 0.000000053 0.000000209 0.000000617 14 1 -0.000000098 0.000002998 0.000001269 15 1 -0.000001317 0.000003164 0.000001469 16 6 0.000013907 0.000027742 0.000007238 17 1 -0.000003118 -0.000005565 -0.000003328 18 1 -0.000003859 -0.000006252 -0.000001109 19 6 -0.000006400 0.000001369 0.000005718 20 6 0.000003950 0.000000063 -0.000000623 21 6 0.000001545 -0.000000786 0.000000162 22 6 0.000001471 -0.000003168 -0.000000021 23 6 0.000001477 -0.000001557 -0.000001199 24 6 0.000001693 -0.000001038 -0.000000870 25 1 0.000000728 -0.000002606 -0.000000997 26 1 0.000002406 -0.000002243 -0.000000255 27 1 0.000002963 -0.000001161 0.000000977 28 1 0.000001234 -0.000000045 0.000000368 29 1 0.000000112 -0.000000910 -0.000000159 30 17 -0.000007978 -0.000009923 -0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029711 RMS 0.000008069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019935 RMS 0.000003262 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00593 0.01231 0.01243 0.01421 0.01578 Eigenvalues --- 0.01637 0.01657 0.01663 0.01776 0.01862 Eigenvalues --- 0.01983 0.02036 0.02050 0.02063 0.02072 Eigenvalues --- 0.02090 0.02102 0.02106 0.02129 0.02129 Eigenvalues --- 0.02147 0.02147 0.02150 0.02160 0.02177 Eigenvalues --- 0.03348 0.04612 0.04942 0.07338 0.09586 Eigenvalues --- 0.14414 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18495 0.19611 0.22000 0.22000 0.22000 Eigenvalues --- 0.22497 0.22728 0.22934 0.23475 0.24530 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.29938 Eigenvalues --- 0.30909 0.32089 0.34358 0.35193 0.35196 Eigenvalues --- 0.35199 0.35203 0.35205 0.35216 0.35224 Eigenvalues --- 0.35229 0.35245 0.36479 0.39181 0.41348 Eigenvalues --- 0.41835 0.41899 0.44069 0.45157 0.45199 Eigenvalues --- 0.45370 0.46097 0.46776 0.46782 0.47432 Eigenvalues --- 0.48378 0.48933 0.88469 0.89784 Eigenvectors required to have negative eigenvalues: D50 D52 R18 R17 D53 1 -0.66667 -0.63678 -0.21542 0.19037 -0.10621 D54 D49 D60 D59 D51 1 -0.10621 -0.09161 0.07610 0.07610 -0.06172 RFO step: Lambda0=5.931299353D-03 Lambda=-2.05209407D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016030 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64633 0.00000 0.00000 0.00000 0.00000 2.64633 R2 2.65347 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R3 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R4 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R5 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R6 2.62102 0.00000 0.00000 0.00000 0.00000 2.62102 R7 2.05343 -0.00000 0.00000 -0.00000 -0.00000 2.05343 R8 2.63408 -0.00000 0.00000 -0.00001 -0.00001 2.63407 R9 2.86089 -0.00001 0.00000 -0.00004 -0.00004 2.86086 R10 2.62119 0.00000 0.00000 0.00000 0.00000 2.62119 R11 2.85589 -0.00001 0.00000 -0.00004 -0.00004 2.85585 R12 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R13 2.33647 -0.00000 0.00000 -0.00000 -0.00000 2.33647 R14 2.59297 -0.00000 0.00000 0.00000 0.00000 2.59297 R15 2.59923 0.00000 0.00000 0.00001 0.00001 2.59924 R16 4.35935 0.00001 0.00000 0.00004 0.00004 4.35939 R17 4.41243 -0.00000 0.00000 0.00017 0.00017 4.41260 R18 4.59486 -0.00000 0.00000 -0.00032 -0.00032 4.59453 R19 2.33033 0.00000 0.00000 0.00000 0.00000 2.33033 R20 2.03446 0.00001 0.00000 0.00002 0.00002 2.03448 R21 2.03361 0.00000 0.00000 0.00001 0.00001 2.03362 R22 2.76639 0.00000 0.00000 0.00001 0.00001 2.76641 R23 4.39163 -0.00000 0.00000 -0.00007 -0.00007 4.39157 R24 2.65587 0.00000 0.00000 0.00000 0.00000 2.65587 R25 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R26 2.63240 0.00000 0.00000 0.00000 0.00000 2.63240 R27 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R28 2.64332 -0.00000 0.00000 -0.00000 -0.00000 2.64332 R29 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R30 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R31 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R32 2.63293 -0.00000 0.00000 -0.00000 -0.00000 2.63292 R33 2.05304 0.00000 0.00000 0.00000 0.00000 2.05305 R34 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 A1 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A2 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A3 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A4 2.11079 -0.00000 0.00000 -0.00000 -0.00000 2.11079 A5 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A6 2.08880 -0.00000 0.00000 -0.00000 -0.00000 2.08880 A7 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 A8 2.11423 0.00000 0.00000 0.00000 0.00000 2.11424 A9 2.11687 0.00000 0.00000 0.00000 0.00000 2.11687 A10 2.12004 0.00000 0.00000 0.00001 0.00001 2.12004 A11 2.30407 -0.00000 0.00000 0.00000 0.00000 2.30408 A12 1.85907 -0.00000 0.00000 -0.00001 -0.00001 1.85907 A13 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A14 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 A15 2.30689 -0.00000 0.00000 -0.00000 -0.00000 2.30689 A16 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A17 2.11461 0.00000 0.00000 0.00001 0.00001 2.11461 A18 2.11702 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A19 2.18307 0.00000 0.00000 0.00000 0.00000 2.18307 A20 1.90059 0.00000 0.00000 0.00002 0.00002 1.90060 A21 2.19953 -0.00000 0.00000 -0.00002 -0.00002 2.19951 A22 1.91614 -0.00001 0.00000 -0.00003 -0.00003 1.91611 A23 1.99533 0.00001 0.00000 0.00004 0.00004 1.99537 A24 1.56182 0.00001 0.00000 0.00004 0.00004 1.56186 A25 2.34026 0.00001 0.00000 0.00004 0.00004 2.34030 A26 2.34635 -0.00000 0.00000 -0.00002 -0.00002 2.34633 A27 2.80449 -0.00000 0.00000 -0.00001 -0.00001 2.80447 A28 2.01723 -0.00000 0.00000 -0.00001 -0.00001 2.01723 A29 0.79528 0.00000 0.00000 0.00001 0.00001 0.79529 A30 1.89398 0.00000 0.00000 0.00002 0.00002 1.89400 A31 2.18001 -0.00000 0.00000 -0.00001 -0.00001 2.18000 A32 2.20917 -0.00000 0.00000 -0.00001 -0.00001 2.20916 A33 1.68212 0.00001 0.00000 0.00004 0.00004 1.68216 A34 2.82314 -0.00002 0.00000 -0.00009 -0.00009 2.82305 A35 2.06434 -0.00001 0.00000 -0.00007 -0.00007 2.06428 A36 2.09373 0.00001 0.00000 0.00006 0.00006 2.09380 A37 1.57848 -0.00001 0.00000 0.00004 0.00004 1.57852 A38 2.09957 0.00000 0.00000 -0.00001 -0.00001 2.09956 A39 1.56730 -0.00000 0.00000 -0.00005 -0.00005 1.56724 A40 1.77422 0.00001 0.00000 0.00008 0.00008 1.77430 A41 2.09772 0.00000 0.00000 0.00001 0.00001 2.09773 A42 2.10685 -0.00000 0.00000 -0.00001 -0.00001 2.10684 A43 2.07862 -0.00000 0.00000 -0.00000 -0.00000 2.07862 A44 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A45 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A46 2.10140 0.00000 0.00000 0.00000 0.00000 2.10140 A47 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A48 2.09213 0.00000 0.00000 0.00000 0.00000 2.09214 A49 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09557 A50 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A51 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A52 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A55 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A56 2.10210 0.00000 0.00000 0.00000 0.00000 2.10210 A57 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A58 2.09684 0.00000 0.00000 0.00000 0.00000 2.09685 D1 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 3.14144 -0.00000 0.00000 -0.00004 -0.00004 3.14141 D3 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D4 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 D5 -0.00080 0.00000 0.00000 0.00006 0.00006 -0.00074 D6 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D7 3.14100 0.00000 0.00000 0.00003 0.00003 3.14103 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 0.00053 -0.00000 0.00000 -0.00004 -0.00004 0.00049 D10 3.14132 -0.00000 0.00000 -0.00005 -0.00005 3.14127 D11 -3.14088 -0.00000 0.00000 -0.00001 -0.00001 -3.14089 D12 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D13 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00029 D14 -3.14054 -0.00000 0.00000 -0.00019 -0.00019 -3.14073 D15 -3.14110 0.00000 0.00000 0.00004 0.00004 -3.14106 D16 0.00186 -0.00000 0.00000 -0.00018 -0.00018 0.00168 D17 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00046 D18 -3.14110 -0.00000 0.00000 -0.00020 -0.00020 -3.14130 D19 3.14005 0.00000 0.00000 0.00019 0.00019 3.14024 D20 -0.00057 -0.00000 0.00000 -0.00003 -0.00003 -0.00060 D21 3.12968 0.00000 0.00000 0.00021 0.00021 3.12989 D22 -0.00584 0.00000 0.00000 0.00024 0.00024 -0.00561 D23 -0.01069 0.00000 0.00000 0.00001 0.00001 -0.01068 D24 3.13697 0.00000 0.00000 0.00004 0.00004 3.13701 D25 0.00102 -0.00000 0.00000 -0.00006 -0.00006 0.00096 D26 -3.14114 -0.00000 0.00000 -0.00005 -0.00005 -3.14119 D27 3.14136 0.00000 0.00000 0.00022 0.00022 3.14158 D28 -0.00080 0.00000 0.00000 0.00023 0.00023 -0.00057 D29 -3.12929 -0.00000 0.00000 -0.00006 -0.00006 -3.12935 D30 0.01173 0.00000 0.00000 0.00003 0.00003 0.01176 D31 0.01342 -0.00000 0.00000 -0.00031 -0.00031 0.01311 D32 -3.12875 -0.00000 0.00000 -0.00021 -0.00021 -3.12897 D33 -0.01891 -0.00000 0.00000 -0.00003 -0.00003 -0.01894 D34 -2.95590 0.00000 0.00000 0.00003 0.00003 -2.95587 D35 -3.13767 0.00000 0.00000 0.00004 0.00004 -3.13763 D36 2.96302 -0.00000 0.00000 -0.00002 -0.00002 2.96300 D37 3.12209 0.00000 0.00000 0.00007 0.00007 3.12216 D38 0.18511 0.00000 0.00000 0.00013 0.00013 0.18524 D39 0.00334 0.00000 0.00000 0.00013 0.00013 0.00347 D40 -0.17916 -0.00000 0.00000 0.00008 0.00008 -0.17908 D41 0.01848 0.00000 0.00000 0.00001 0.00001 0.01849 D42 -3.12931 0.00000 0.00000 -0.00002 -0.00002 -3.12932 D43 2.89779 -0.00000 0.00000 -0.00006 -0.00006 2.89773 D44 -0.25001 -0.00000 0.00000 -0.00008 -0.00008 -0.25009 D45 3.09099 -0.00000 0.00000 -0.00018 -0.00018 3.09081 D46 -0.05680 -0.00000 0.00000 -0.00021 -0.00021 -0.05701 D47 -2.99617 0.00000 0.00000 -0.00000 -0.00000 -2.99617 D48 0.13923 0.00000 0.00000 -0.00003 -0.00003 0.13920 D49 1.67058 0.00000 0.00000 0.00006 0.00006 1.67064 D50 -1.31816 -0.00000 0.00000 -0.00067 -0.00067 -1.31883 D51 -1.19995 0.00001 0.00000 0.00014 0.00014 -1.19981 D52 2.09449 0.00000 0.00000 -0.00059 -0.00059 2.09391 D53 -1.48929 -0.00000 0.00000 -0.00020 -0.00020 -1.48949 D54 1.65385 0.00000 0.00000 -0.00016 -0.00016 1.65370 D55 -0.09551 -0.00000 0.00000 -0.00010 -0.00010 -0.09561 D56 3.04764 -0.00000 0.00000 -0.00005 -0.00005 3.04758 D57 -2.99213 0.00000 0.00000 -0.00000 -0.00000 -2.99214 D58 0.15101 0.00000 0.00000 0.00004 0.00004 0.15105 D59 1.60361 -0.00000 0.00000 0.00002 0.00002 1.60362 D60 -1.53643 -0.00000 0.00000 0.00006 0.00006 -1.53637 D61 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D62 0.02062 0.00000 0.00000 0.00002 0.00002 0.02064 D63 0.00175 -0.00000 0.00000 -0.00004 -0.00004 0.00171 D64 -3.12250 -0.00000 0.00000 -0.00002 -0.00002 -3.12252 D65 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D66 -0.00619 -0.00000 0.00000 -0.00002 -0.00002 -0.00621 D67 -0.00227 0.00000 0.00000 0.00004 0.00004 -0.00223 D68 3.13694 0.00000 0.00000 0.00002 0.00002 3.13696 D69 0.00160 0.00000 0.00000 0.00002 0.00002 0.00161 D70 -3.13823 0.00000 0.00000 0.00002 0.00002 -3.13821 D71 3.12563 -0.00000 0.00000 -0.00000 -0.00000 3.12563 D72 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D73 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00444 D74 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D75 3.13537 0.00000 0.00000 0.00001 0.00001 3.13538 D76 -0.00291 -0.00000 0.00000 -0.00001 -0.00001 -0.00291 D77 0.00393 -0.00000 0.00000 -0.00002 -0.00002 0.00391 D78 -3.13694 -0.00000 0.00000 -0.00001 -0.00001 -3.13696 D79 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D80 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D81 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D82 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D83 3.14032 -0.00000 0.00000 -0.00001 -0.00001 3.14031 D84 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-6.004409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4042 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4042 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.387 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5139 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2364 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3721 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3755 -DE/DX = 0.0 ! ! R16 R(10,16) 2.3069 -DE/DX = 0.0 ! ! R17 R(10,17) 2.335 -DE/DX = 0.0 ! ! R18 R(10,18) 2.4315 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2332 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0766 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0761 -DE/DX = 0.0 ! ! R22 R(16,19) 1.4639 -DE/DX = 0.0 ! ! R23 R(16,30) 2.324 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4054 -DE/DX = 0.0 ! ! R25 R(19,24) 1.4048 -DE/DX = 0.0 ! ! R26 R(20,21) 1.393 -DE/DX = 0.0 ! ! R27 R(20,29) 1.0863 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3988 -DE/DX = 0.0 ! ! R29 R(21,28) 1.0865 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3985 -DE/DX = 0.0 ! ! R31 R(22,27) 1.0865 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3933 -DE/DX = 0.0 ! ! R33 R(23,26) 1.0864 -DE/DX = 0.0 ! ! R34 R(24,25) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9172 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.3953 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.6875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9392 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.3814 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.6794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5758 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.1366 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.2876 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4692 -DE/DX = 0.0 ! ! A11 A(3,4,11) 132.0138 -DE/DX = 0.0 ! ! A12 A(5,4,11) 106.517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5529 -DE/DX = 0.0 ! ! A14 A(4,5,8) 106.2721 -DE/DX = 0.0 ! ! A15 A(6,5,8) 132.175 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5458 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1582 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.296 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.0807 -DE/DX = 0.0 ! ! A20 A(5,8,10) 108.8956 -DE/DX = 0.0 ! ! A21 A(9,8,10) 126.0237 -DE/DX = 0.0 ! ! A22 A(8,10,11) 109.7866 -DE/DX = 0.0 ! ! A23 A(8,10,16) 114.3241 -DE/DX = 0.0 ! ! A24 A(8,10,17) 89.4857 -DE/DX = 0.0 ! ! A25 A(8,10,18) 134.0871 -DE/DX = 0.0 ! ! A26 A(11,10,16) 134.4359 -DE/DX = 0.0 ! ! A27 A(11,10,17) 160.6852 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.579 -DE/DX = 0.0 ! ! A29 A(17,10,18) 45.5665 -DE/DX = 0.0 ! ! A30 A(4,11,10) 108.5173 -DE/DX = 0.0 ! ! A31 A(4,11,12) 124.9054 -DE/DX = 0.0 ! ! A32 A(10,11,12) 126.5763 -DE/DX = 0.0 ! ! A33 A(10,16,19) 96.3783 -DE/DX = 0.0 ! ! A34 A(10,16,30) 161.7539 -DE/DX = 0.0 ! ! A35 A(17,16,18) 118.2781 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.9622 -DE/DX = 0.0 ! ! A37 A(17,16,30) 90.4401 -DE/DX = 0.0 ! ! A38 A(18,16,19) 120.2965 -DE/DX = 0.0 ! ! A39 A(18,16,30) 89.7996 -DE/DX = 0.0 ! ! A40 A(19,16,30) 101.6555 -DE/DX = 0.0 ! ! A41 A(16,19,20) 120.1903 -DE/DX = 0.0 ! ! A42 A(16,19,24) 120.7135 -DE/DX = 0.0 ! ! A43 A(20,19,24) 119.0962 -DE/DX = 0.0 ! ! A44 A(19,20,21) 120.4234 -DE/DX = 0.0 ! ! A45 A(19,20,29) 119.1677 -DE/DX = 0.0 ! ! A46 A(21,20,29) 120.4014 -DE/DX = 0.0 ! ! A47 A(20,21,22) 120.062 -DE/DX = 0.0 ! ! A48 A(20,21,28) 119.8703 -DE/DX = 0.0 ! ! A49 A(22,21,28) 120.0676 -DE/DX = 0.0 ! ! A50 A(21,22,23) 119.9254 -DE/DX = 0.0 ! ! A51 A(21,22,27) 120.044 -DE/DX = 0.0 ! ! A52 A(23,22,27) 120.0304 -DE/DX = 0.0 ! ! A53 A(22,23,24) 120.0512 -DE/DX = 0.0 ! ! A54 A(22,23,26) 120.0801 -DE/DX = 0.0 ! ! A55 A(24,23,26) 119.8687 -DE/DX = 0.0 ! ! A56 A(19,24,23) 120.4413 -DE/DX = 0.0 ! ! A57 A(19,24,25) 119.4182 -DE/DX = 0.0 ! ! A58 A(23,24,25) 120.1403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9914 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9898 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -0.0205 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0458 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9868 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 179.9662 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) -0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0305 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 179.9842 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -179.9592 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) -0.0054 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0183 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9395 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.972 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.1068 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0271 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.9717 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9118 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.0327 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 179.3174 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) -0.3348 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) -0.6125 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 179.7353 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0585 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9742 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9867 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0461 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -179.2949 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 0.6719 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.7688 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -179.2644 -DE/DX = 0.0 ! ! D33 D(5,8,10,11) -1.0835 -DE/DX = 0.0 ! ! D34 D(5,8,10,16) -169.3605 -DE/DX = 0.0 ! ! D35 D(5,8,10,17) -179.7752 -DE/DX = 0.0 ! ! D36 D(5,8,10,18) 169.7686 -DE/DX = 0.0 ! ! D37 D(9,8,10,11) 178.8829 -DE/DX = 0.0 ! ! D38 D(9,8,10,16) 10.6059 -DE/DX = 0.0 ! ! D39 D(9,8,10,17) 0.1912 -DE/DX = 0.0 ! ! D40 D(9,8,10,18) -10.265 -DE/DX = 0.0 ! ! D41 D(8,10,11,4) 1.059 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) -179.2962 -DE/DX = 0.0 ! ! D43 D(16,10,11,4) 166.0309 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) -14.3243 -DE/DX = 0.0 ! ! D45 D(17,10,11,4) 177.1007 -DE/DX = 0.0 ! ! D46 D(17,10,11,12) -3.2544 -DE/DX = 0.0 ! ! D47 D(18,10,11,4) -171.6676 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 7.9772 -DE/DX = 0.0 ! ! D49 D(8,10,16,19) 95.7172 -DE/DX = 0.0 ! ! D50 D(8,10,16,30) -75.525 -DE/DX = 0.0 ! ! D51 D(11,10,16,19) -68.7522 -DE/DX = 0.0 ! ! D52 D(11,10,16,30) 120.0055 -DE/DX = 0.0 ! ! D53 D(10,16,19,20) -85.3302 -DE/DX = 0.0 ! ! D54 D(10,16,19,24) 94.7588 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -5.4723 -DE/DX = 0.0 ! ! D56 D(17,16,19,24) 174.6167 -DE/DX = 0.0 ! ! D57 D(18,16,19,20) -171.4365 -DE/DX = 0.0 ! ! D58 D(18,16,19,24) 8.6524 -DE/DX = 0.0 ! ! D59 D(30,16,19,20) 91.8798 -DE/DX = 0.0 ! ! D60 D(30,16,19,24) -88.0312 -DE/DX = 0.0 ! ! D61 D(16,19,20,21) -179.812 -DE/DX = 0.0 ! ! D62 D(16,19,20,29) 1.1815 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 0.1004 -DE/DX = 0.0 ! ! D64 D(24,19,20,29) -178.9061 -DE/DX = 0.0 ! ! D65 D(16,19,24,23) 179.7818 -DE/DX = 0.0 ! ! D66 D(16,19,24,25) -0.3547 -DE/DX = 0.0 ! ! D67 D(20,19,24,23) -0.1302 -DE/DX = 0.0 ! ! D68 D(20,19,24,25) 179.7334 -DE/DX = 0.0 ! ! D69 D(19,20,21,22) 0.0914 -DE/DX = 0.0 ! ! D70 D(19,20,21,28) -179.8073 -DE/DX = 0.0 ! ! D71 D(29,20,21,22) 179.0856 -DE/DX = 0.0 ! ! D72 D(29,20,21,28) -0.8131 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -0.2548 -DE/DX = 0.0 ! ! D74 D(20,21,22,27) 179.935 -DE/DX = 0.0 ! ! D75 D(28,21,22,23) 179.6436 -DE/DX = 0.0 ! ! D76 D(28,21,22,27) -0.1665 -DE/DX = 0.0 ! ! D77 D(21,22,23,24) 0.2252 -DE/DX = 0.0 ! ! D78 D(21,22,23,26) -179.7337 -DE/DX = 0.0 ! ! D79 D(27,22,23,24) -179.9647 -DE/DX = 0.0 ! ! D80 D(27,22,23,26) 0.0765 -DE/DX = 0.0 ! ! D81 D(22,23,24,19) -0.032 -DE/DX = 0.0 ! ! D82 D(22,23,24,25) -179.8945 -DE/DX = 0.0 ! ! D83 D(26,23,24,19) 179.927 -DE/DX = 0.0 ! ! D84 D(26,23,24,25) 0.0644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.400377 3 6 0 1.204442 0.000000 2.122341 4 6 0 2.387230 0.000654 1.397952 5 6 0 2.386844 0.000910 0.004056 6 6 0 1.204638 -0.000037 -0.721452 7 1 0 1.209209 -0.000251 -1.808091 8 6 0 3.837458 0.000910 -0.419801 9 8 0 4.235783 0.013554 -1.590217 10 7 0 4.628057 -0.014561 0.701577 11 6 0 3.838797 -0.000332 1.827958 12 8 0 4.228133 0.003881 2.998033 13 1 0 1.208186 0.000257 3.208961 14 1 0 -0.946927 0.000171 1.933539 15 1 0 -0.946772 -0.000168 -0.533377 16 6 0 6.865372 0.370777 0.292209 17 1 0 6.524319 0.003848 -0.660729 18 1 0 7.006496 -0.337201 1.090284 19 6 0 6.837511 1.806800 0.575226 20 6 0 6.475914 2.718625 -0.431274 21 6 0 6.451553 4.086387 -0.168399 22 6 0 6.789928 4.561715 1.102883 23 6 0 7.147744 3.661744 2.111805 24 6 0 7.171785 2.293499 1.849944 25 1 0 7.447950 1.592771 2.633330 26 1 0 7.406828 4.027875 3.101321 27 1 0 6.771848 5.628699 1.307303 28 1 0 6.167627 4.783072 -0.952253 29 1 0 6.199895 2.342375 -1.412227 30 17 0 9.074662 0.063567 -0.360028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400377 0.000000 3 C 2.440289 1.404247 0.000000 4 C 2.766430 2.387231 1.386985 0.000000 5 C 2.386848 2.765274 2.425944 1.393896 0.000000 6 C 1.404153 2.439941 2.843793 2.427014 1.387074 7 H 2.175174 3.428769 3.930435 3.415618 2.161181 8 C 3.860352 4.247250 3.659954 2.325379 1.511270 9 O 4.524471 5.185142 4.792943 3.513755 2.441402 10 N 4.680954 4.680539 3.706740 2.346588 2.347298 11 C 4.251799 3.862536 2.650753 1.513920 2.331263 12 O 5.183177 4.519915 3.147946 2.439097 3.514861 13 H 3.428869 2.175015 1.086627 2.160995 3.414769 14 H 2.152962 1.086707 2.159638 3.376901 3.851874 15 H 1.086678 2.153087 3.417683 3.852999 3.376660 16 C 6.881583 6.964111 5.960955 4.627463 4.503004 17 H 6.557692 6.842143 6.003881 4.621005 4.190543 18 H 7.098832 7.021456 5.902769 4.641813 4.757667 19 C 7.095560 7.120180 6.114700 4.872786 4.836932 20 C 7.036646 7.258328 6.457576 5.239349 4.929096 21 C 7.638681 7.796290 7.034075 5.972050 5.765650 22 C 8.254013 8.185406 7.283282 6.346188 6.433935 23 C 8.304115 8.062552 6.980782 6.047781 6.364784 24 C 7.753511 7.542994 6.398713 5.324791 5.617733 25 H 8.058741 7.715507 6.463700 5.447190 5.921308 26 H 8.983489 8.601052 7.460012 6.657052 7.142110 27 H 8.902203 8.806182 7.958804 7.134983 7.252498 28 H 7.862836 8.151827 7.547458 6.533482 6.170731 29 H 6.776415 7.199733 6.552438 5.283671 4.693365 30 Cl 9.082024 9.244056 8.252670 6.914926 6.698014 6 7 8 9 10 6 C 0.000000 7 H 1.086649 0.000000 8 C 2.650044 2.972380 0.000000 9 O 3.153217 3.034437 1.236405 0.000000 10 N 3.707427 4.241127 1.372142 2.325293 0.000000 11 C 3.665826 4.487269 2.247759 3.441179 1.375452 12 O 4.793340 5.675628 3.440091 4.588267 2.331092 13 H 3.930415 5.017052 4.481181 5.674384 4.240603 14 H 3.417340 4.318416 5.331843 6.267178 5.709501 15 H 2.159615 2.504626 4.785578 5.289232 5.709994 16 C 5.762718 6.044923 3.132414 3.253594 2.306869 17 H 5.320029 5.437541 2.697643 2.470109 2.334958 18 H 6.087497 6.490197 3.526681 3.871042 2.431494 19 C 6.056013 6.373650 3.640279 3.830648 2.866184 20 C 5.938154 6.084907 3.787817 3.698479 3.488300 21 C 6.673443 6.846266 4.856729 4.849656 4.571626 22 C 7.438632 7.773656 5.642393 5.870453 5.077109 23 C 7.533690 8.002624 5.546956 5.957665 4.674696 24 C 6.890517 7.361714 4.639552 5.064876 3.621663 25 H 7.264333 7.822137 4.989116 5.536270 3.777166 26 H 8.324952 8.873478 6.430797 6.941241 5.460919 27 H 8.172659 8.504923 6.577655 6.808605 6.067053 28 H 6.896569 6.942517 5.346239 5.185298 5.303085 29 H 5.560275 5.527346 3.471092 3.051692 3.534683 30 Cl 7.878575 7.997894 5.237920 4.993057 4.572243 11 12 13 14 15 11 C 0.000000 12 O 1.233157 0.000000 13 H 2.971075 3.027307 0.000000 14 H 4.786889 5.283409 2.504239 0.000000 15 H 5.336438 6.265023 4.318442 2.466916 0.000000 16 C 3.414147 3.796199 6.375616 7.991454 7.864400 17 H 3.661367 4.319608 6.575393 7.908841 7.472178 18 H 3.269856 3.387498 6.182481 8.005113 8.124306 19 C 3.718515 3.991161 6.472207 8.105949 8.067788 20 C 4.410357 4.917571 6.956278 8.251116 7.905601 21 C 5.245303 5.624654 7.456267 8.709352 8.459808 22 C 5.481532 5.561317 7.509881 9.019790 9.129330 23 C 4.943734 4.763348 7.063185 8.886090 9.269724 24 C 4.046104 3.901993 6.532259 8.436814 8.766533 25 H 4.026486 3.608989 6.465455 8.573217 9.112455 26 H 5.529806 5.129064 7.393001 9.347264 9.960863 27 H 6.368663 6.400596 8.139411 9.573505 9.728790 28 H 6.002831 6.496696 8.049043 9.045487 8.583095 29 H 4.643475 5.367196 7.194307 8.231472 7.571970 30 Cl 5.675002 5.896523 8.638469 10.280891 10.023136 16 17 18 19 20 16 C 0.000000 17 H 1.076589 0.000000 18 H 1.076138 1.847933 0.000000 19 C 1.463912 2.208237 2.211466 0.000000 20 C 2.487468 2.724887 3.454668 1.405425 0.000000 21 C 3.766850 4.112762 4.632534 2.428674 1.393007 22 C 4.269292 4.894388 4.903717 2.805396 2.418517 23 C 3.771091 4.632041 4.129772 2.428608 2.794294 24 C 2.493450 3.459075 2.743171 1.404821 2.422587 25 H 2.704351 3.772081 2.510112 2.157368 3.406493 26 H 4.643130 5.578946 4.822699 3.411518 3.880716 27 H 5.355830 5.964342 5.974456 3.891935 3.402757 28 H 4.637228 4.801375 5.576097 3.411764 2.151372 29 H 2.689826 2.477642 3.754104 2.154846 1.086287 30 Cl 2.323953 2.568703 2.557603 2.986370 3.715899 21 22 23 24 25 21 C 0.000000 22 C 1.398783 0.000000 23 C 2.421638 1.398536 0.000000 24 C 2.794081 2.418413 1.393285 0.000000 25 H 3.880800 3.404393 2.154707 1.086729 0.000000 26 H 3.406910 2.158542 1.086425 2.151569 2.480008 27 H 2.158475 1.086540 2.158108 3.402641 4.301648 28 H 1.086468 2.158667 3.406825 3.880543 4.967258 29 H 2.156853 3.405787 3.880457 3.404221 4.299543 30 Cl 4.806298 5.252948 4.771776 3.671174 3.734280 26 27 28 29 30 26 H 0.000000 27 H 2.486832 0.000000 28 H 4.305508 2.487120 0.000000 29 H 4.966861 4.303824 2.483871 0.000000 30 Cl 5.520720 6.249291 5.574523 3.816330 0.000000 Stoichiometry C15H11ClNO2(1-) Framework group C1[X(C15H11ClNO2)] Deg. of freedom 84 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 4.845990 -0.004641 0.961229 2 6 0 4.908970 0.750105 -0.216671 3 6 0 3.793146 0.864189 -1.061557 4 6 0 2.632723 0.204223 -0.685271 5 6 0 2.570326 -0.546734 0.487382 6 6 0 3.665074 -0.668574 1.330386 7 1 0 3.611910 -1.255444 2.243382 8 6 0 1.168274 -1.106412 0.557714 9 8 0 0.732107 -1.817921 1.469971 10 7 0 0.469580 -0.695106 -0.549276 11 6 0 1.268458 0.103725 -1.333834 12 8 0 0.948637 0.648861 -2.392709 13 1 0 3.838369 1.449185 -1.976157 14 1 0 5.835681 1.253819 -0.478228 15 1 0 5.724688 -0.076058 1.596570 16 6 0 -1.796830 -1.114183 -0.452295 17 1 0 -1.405044 -1.847404 0.231764 18 1 0 -1.684226 -1.290300 -1.507935 19 6 0 -2.186042 0.209029 0.038278 20 6 0 -2.158652 0.488435 1.415377 21 6 0 -2.531737 1.744647 1.887827 22 6 0 -2.939000 2.737942 0.991114 23 6 0 -2.966213 2.470316 -0.381307 24 6 0 -2.592633 1.214333 -0.854790 25 1 0 -2.611598 1.005340 -1.921065 26 1 0 -3.277969 3.241321 -1.080362 27 1 0 -3.230952 3.717346 1.360032 28 1 0 -2.504188 1.951880 2.953992 29 1 0 -1.827346 -0.282291 2.105475 30 17 0 -3.840792 -2.219269 -0.494242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627903 0.1909557 0.1769892 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 N,8,B9,5,A8,6,D7,0 C,4,B10,5,A9,6,D8,0 O,11,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,17,A16,1,D15,0 C,16,B18,17,A17,18,D16,0 C,19,B19,16,A18,17,D17,0 C,20,B20,19,A19,16,D18,0 C,21,B21,20,A20,19,D19,0 C,22,B22,21,A21,20,D20,0 C,19,B23,16,A22,17,D21,0 H,24,B24,19,A23,16,D22,0 H,23,B25,24,A24,19,D23,0 H,22,B26,23,A25,24,D24,0 H,21,B27,20,A26,19,D25,0 H,20,B28,19,A27,16,D26,0 Cl,1,B29,2,A28,3,D27,0 Variables: B1=1.40037724 B2=1.40424738 B3=1.38698515 B4=1.39389557 B5=1.40415331 B6=1.08664883 B7=1.51126962 B8=1.23640516 B9=1.37214168 B10=1.51391968 B11=1.23315696 B12=1.08662686 B13=1.08670723 B14=1.08667785 B15=6.88158347 B16=1.07658936 B17=1.07613785 B18=1.46391183 B19=1.40542505 B20=1.39300664 B21=1.39878251 B22=1.39853624 B23=1.40482128 B24=1.0867289 B25=1.0864246 B26=1.08653976 B27=1.0864678 B28=1.0862868 B29=9.08202386 A1=120.9392094 A2=117.5757565 A3=121.469172 A4=120.9171831 A5=121.1581868 A6=132.1750259 A7=125.0806755 A8=108.8956133 A9=106.5170308 A10=124.9053548 A11=121.2875935 A12=119.3814116 A13=119.3953452 A14=87.56634885 A15=68.16146055 A16=118.2781351 A17=119.9621553 A18=120.1902685 A19=120.4233676 A20=120.0619794 A21=119.9254009 A22=120.7134879 A23=119.418246 A24=119.8687121 A25=120.030363 A26=119.8703185 A27=119.1677277 A28=92.27190307 D1=0.03047556 D2=-0.0183081 D3=0.00177808 D4=179.9868418 D5=179.986675 D6=0.76884274 D7=-179.2643855 D8=179.9118062 D9=179.7353335 D10=-179.9719505 D11=179.9914471 D12=179.9898222 D13=-3.09135743 D14=159.6205128 D15=86.53841301 D16=-166.2443274 D17=-5.47230315 D18=-179.8120309 D19=0.09142262 D20=-0.25483756 D21=174.6166738 D22=-0.35465375 D23=179.9269608 D24=-179.964675 D25=-179.8072601 D26=1.18146676 D27=-0.40134287 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C15H11Cl1N1O2(1-)\BESSELMAN\1 4-Mar-2021\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(P CM,Solvent=dimethylsulfoxide) Geom=Connectivity FREQ\\C8H4O2N(-1) phth alamide benzyl chloride SN2 DMSO\\-1,1\C,0.,0.,0.\C,0.,0.,1.40037724\C ,1.2044416161,0.,2.122340607\C,2.3872300292,0.0006539287,1.3979519291\ C,2.3868441837,0.00090985,0.004056436\C,1.2046383665,-0.000037384,-0.7 214519544\H,1.2092091388,-0.0002510789,-1.8080911493\C,3.8374581594,0. 0009097296,-0.4198008015\O,4.2357832954,0.0135541573,-1.5902173616\N,4 .6280568352,-0.0145610099,0.7015765581\C,3.8387970279,-0.0003324661,1. 827957835\O,4.2281331916,0.0038810267,2.9980329111\H,1.2081858158,0.00 02566131,3.20896099\H,-0.9469273583,0.0001707401,1.9335387178\H,-0.946 7720718,-0.0001681809,-0.53337732\C,6.8653717835,0.3707766349,0.292208 9262\H,6.5243194522,0.0038476205,-0.6607291924\H,7.0064960283,-0.33720 10151,1.0902842751\C,6.8375109889,1.806799979,0.575225847\C,6.47591405 99,2.7186253524,-0.4312738941\C,6.451552647,4.0863865287,-0.168398672\ C,6.7899282664,4.5617153933,1.1028829315\C,7.1477436688,3.6617440032,2 .1118047623\C,7.1717850916,2.2934992987,1.849944413\H,7.447949782,1.59 27710061,2.6333297753\H,7.4068278531,4.0278754523,3.1013205805\H,6.771 8482842,5.6286990354,1.3073032786\H,6.1676274786,4.7830718251,-0.95225 34853\H,6.1998948736,2.3423752513,-1.4122266416\Cl,9.0746623463,0.0635 668215,-0.360027763\\Version=ES64L-G16RevC.01\State=1-A\HF=-1243.76753 2\RMSD=9.983e-09\RMSF=8.069e-06\Dipole=-4.3021348,2.3924928,0.8570036\ Quadrupole=-16.2268576,14.0021892,2.2246684,9.198226,10.6758572,-1.219 883\PG=C01 [X(C15H11Cl1N1O2)]\\@ The archive entry for this job was punched. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 17 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.6 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 19:09:28 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 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=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/587630/Gau-20437.chk" ------------------------------------------------ C8H4O2N(-1) phthalamide benzyl chloride SN2 DMSO ------------------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.40037724 C,0,1.2044416161,0.,2.122340607 C,0,2.3872300292,0.0006539287,1.3979519291 C,0,2.3868441837,0.00090985,0.004056436 C,0,1.2046383665,-0.000037384,-0.7214519544 H,0,1.2092091388,-0.0002510789,-1.8080911493 C,0,3.8374581594,0.0009097296,-0.4198008015 O,0,4.2357832954,0.0135541573,-1.5902173616 N,0,4.6280568352,-0.0145610099,0.7015765581 C,0,3.8387970279,-0.0003324661,1.827957835 O,0,4.2281331916,0.0038810267,2.9980329111 H,0,1.2081858158,0.0002566131,3.20896099 H,0,-0.9469273583,0.0001707401,1.9335387178 H,0,-0.9467720718,-0.0001681809,-0.53337732 C,0,6.8653717835,0.3707766349,0.2922089262 H,0,6.5243194522,0.0038476205,-0.6607291924 H,0,7.0064960283,-0.3372010151,1.0902842751 C,0,6.8375109889,1.806799979,0.575225847 C,0,6.4759140599,2.7186253524,-0.4312738941 C,0,6.451552647,4.0863865287,-0.168398672 C,0,6.7899282664,4.5617153933,1.1028829315 C,0,7.1477436688,3.6617440032,2.1118047623 C,0,7.1717850916,2.2934992987,1.849944413 H,0,7.447949782,1.5927710061,2.6333297753 H,0,7.4068278531,4.0278754523,3.1013205805 H,0,6.7718482842,5.6286990354,1.3073032786 H,0,6.1676274786,4.7830718251,-0.9522534853 H,0,6.1998948736,2.3423752513,-1.4122266416 Cl,0,9.0746623463,0.0635668215,-0.360027763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4042 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4042 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.387 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5139 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3871 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2364 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3721 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3755 calculate D2E/DX2 analytically ! ! R16 R(10,16) 2.3069 calculate D2E/DX2 analytically ! ! R17 R(10,17) 2.335 calculate D2E/DX2 analytically ! ! R18 R(10,18) 2.4315 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.2332 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0766 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0761 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.4639 calculate D2E/DX2 analytically ! ! R23 R(16,30) 2.324 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4054 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.4048 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.393 calculate D2E/DX2 analytically ! ! R27 R(20,29) 1.0863 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3988 calculate D2E/DX2 analytically ! ! R29 R(21,28) 1.0865 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3985 calculate D2E/DX2 analytically ! ! R31 R(22,27) 1.0865 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.3933 calculate D2E/DX2 analytically ! ! R33 R(23,26) 1.0864 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9172 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.3953 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.6875 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9392 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.3814 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.6794 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5758 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.1366 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.2876 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4692 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 132.0138 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 106.517 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5529 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 106.2721 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 132.175 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.5458 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1582 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.296 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 125.0807 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 108.8956 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 126.0237 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 109.7866 calculate D2E/DX2 analytically ! ! A23 A(8,10,16) 114.3241 calculate D2E/DX2 analytically ! ! A24 A(8,10,17) 89.4857 calculate D2E/DX2 analytically ! ! A25 A(8,10,18) 134.0871 calculate D2E/DX2 analytically ! ! A26 A(11,10,16) 134.4359 calculate D2E/DX2 analytically ! ! A27 A(11,10,17) 160.6852 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 115.579 calculate D2E/DX2 analytically ! ! A29 A(17,10,18) 45.5665 calculate D2E/DX2 analytically ! ! A30 A(4,11,10) 108.5173 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 124.9054 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 126.5763 calculate D2E/DX2 analytically ! ! A33 A(10,16,19) 96.3783 calculate D2E/DX2 analytically ! ! A34 A(10,16,30) 161.7539 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 118.2781 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 119.9622 calculate D2E/DX2 analytically ! ! A37 A(17,16,30) 90.4401 calculate D2E/DX2 analytically ! ! A38 A(18,16,19) 120.2965 calculate D2E/DX2 analytically ! ! A39 A(18,16,30) 89.7996 calculate D2E/DX2 analytically ! ! A40 A(19,16,30) 101.6555 calculate D2E/DX2 analytically ! ! A41 A(16,19,20) 120.1903 calculate D2E/DX2 analytically ! ! A42 A(16,19,24) 120.7135 calculate D2E/DX2 analytically ! ! A43 A(20,19,24) 119.0962 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 120.4234 calculate D2E/DX2 analytically ! ! A45 A(19,20,29) 119.1677 calculate D2E/DX2 analytically ! ! A46 A(21,20,29) 120.4014 calculate D2E/DX2 analytically ! ! A47 A(20,21,22) 120.062 calculate D2E/DX2 analytically ! ! A48 A(20,21,28) 119.8703 calculate D2E/DX2 analytically ! ! A49 A(22,21,28) 120.0676 calculate D2E/DX2 analytically ! ! A50 A(21,22,23) 119.9254 calculate D2E/DX2 analytically ! ! A51 A(21,22,27) 120.044 calculate D2E/DX2 analytically ! ! A52 A(23,22,27) 120.0304 calculate D2E/DX2 analytically ! ! A53 A(22,23,24) 120.0512 calculate D2E/DX2 analytically ! ! A54 A(22,23,26) 120.0801 calculate D2E/DX2 analytically ! ! A55 A(24,23,26) 119.8687 calculate D2E/DX2 analytically ! ! A56 A(19,24,23) 120.4413 calculate D2E/DX2 analytically ! ! A57 A(19,24,25) 119.4182 calculate D2E/DX2 analytically ! ! A58 A(23,24,25) 120.1403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9914 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9898 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -0.0205 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0458 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9868 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 179.9662 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0305 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 179.9842 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -179.9592 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) -0.0054 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0183 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9395 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -179.972 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,11) 0.1068 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0271 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.9717 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9118 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -0.0327 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 179.3174 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) -0.3348 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) -0.6125 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) 179.7353 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0585 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.9742 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.9867 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -0.0461 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -179.2949 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 0.6719 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 0.7688 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -179.2644 calculate D2E/DX2 analytically ! ! D33 D(5,8,10,11) -1.0835 calculate D2E/DX2 analytically ! ! D34 D(5,8,10,16) -169.3605 calculate D2E/DX2 analytically ! ! D35 D(5,8,10,17) -179.7752 calculate D2E/DX2 analytically ! ! D36 D(5,8,10,18) 169.7686 calculate D2E/DX2 analytically ! ! D37 D(9,8,10,11) 178.8829 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,16) 10.6059 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,17) 0.1912 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,18) -10.265 calculate D2E/DX2 analytically ! ! D41 D(8,10,11,4) 1.059 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,12) -179.2962 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,4) 166.0309 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) -14.3243 calculate D2E/DX2 analytically ! ! D45 D(17,10,11,4) 177.1007 calculate D2E/DX2 analytically ! ! D46 D(17,10,11,12) -3.2544 calculate D2E/DX2 analytically ! ! D47 D(18,10,11,4) -171.6676 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,12) 7.9772 calculate D2E/DX2 analytically ! ! D49 D(8,10,16,19) 95.7172 calculate D2E/DX2 analytically ! ! D50 D(8,10,16,30) -75.525 calculate D2E/DX2 analytically ! ! D51 D(11,10,16,19) -68.7522 calculate D2E/DX2 analytically ! ! D52 D(11,10,16,30) 120.0055 calculate D2E/DX2 analytically ! ! D53 D(10,16,19,20) -85.3302 calculate D2E/DX2 analytically ! ! D54 D(10,16,19,24) 94.7588 calculate D2E/DX2 analytically ! ! D55 D(17,16,19,20) -5.4723 calculate D2E/DX2 analytically ! ! D56 D(17,16,19,24) 174.6167 calculate D2E/DX2 analytically ! ! D57 D(18,16,19,20) -171.4365 calculate D2E/DX2 analytically ! ! D58 D(18,16,19,24) 8.6524 calculate D2E/DX2 analytically ! ! D59 D(30,16,19,20) 91.8798 calculate D2E/DX2 analytically ! ! D60 D(30,16,19,24) -88.0312 calculate D2E/DX2 analytically ! ! D61 D(16,19,20,21) -179.812 calculate D2E/DX2 analytically ! ! D62 D(16,19,20,29) 1.1815 calculate D2E/DX2 analytically ! ! D63 D(24,19,20,21) 0.1004 calculate D2E/DX2 analytically ! ! D64 D(24,19,20,29) -178.9061 calculate D2E/DX2 analytically ! ! D65 D(16,19,24,23) 179.7818 calculate D2E/DX2 analytically ! ! D66 D(16,19,24,25) -0.3547 calculate D2E/DX2 analytically ! ! D67 D(20,19,24,23) -0.1302 calculate D2E/DX2 analytically ! ! D68 D(20,19,24,25) 179.7334 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,22) 0.0914 calculate D2E/DX2 analytically ! ! D70 D(19,20,21,28) -179.8073 calculate D2E/DX2 analytically ! ! D71 D(29,20,21,22) 179.0856 calculate D2E/DX2 analytically ! ! D72 D(29,20,21,28) -0.8131 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) -0.2548 calculate D2E/DX2 analytically ! ! D74 D(20,21,22,27) 179.935 calculate D2E/DX2 analytically ! ! D75 D(28,21,22,23) 179.6436 calculate D2E/DX2 analytically ! ! D76 D(28,21,22,27) -0.1665 calculate D2E/DX2 analytically ! ! D77 D(21,22,23,24) 0.2252 calculate D2E/DX2 analytically ! ! D78 D(21,22,23,26) -179.7337 calculate D2E/DX2 analytically ! ! D79 D(27,22,23,24) -179.9647 calculate D2E/DX2 analytically ! ! D80 D(27,22,23,26) 0.0765 calculate D2E/DX2 analytically ! ! D81 D(22,23,24,19) -0.032 calculate D2E/DX2 analytically ! ! D82 D(22,23,24,25) -179.8945 calculate D2E/DX2 analytically ! ! D83 D(26,23,24,19) 179.927 calculate D2E/DX2 analytically ! ! D84 D(26,23,24,25) 0.0644 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.400377 3 6 0 1.204442 0.000000 2.122341 4 6 0 2.387230 0.000654 1.397952 5 6 0 2.386844 0.000910 0.004056 6 6 0 1.204638 -0.000037 -0.721452 7 1 0 1.209209 -0.000251 -1.808091 8 6 0 3.837458 0.000910 -0.419801 9 8 0 4.235783 0.013554 -1.590217 10 7 0 4.628057 -0.014561 0.701577 11 6 0 3.838797 -0.000332 1.827958 12 8 0 4.228133 0.003881 2.998033 13 1 0 1.208186 0.000257 3.208961 14 1 0 -0.946927 0.000171 1.933539 15 1 0 -0.946772 -0.000168 -0.533377 16 6 0 6.865372 0.370777 0.292209 17 1 0 6.524319 0.003848 -0.660729 18 1 0 7.006496 -0.337201 1.090284 19 6 0 6.837511 1.806800 0.575226 20 6 0 6.475914 2.718625 -0.431274 21 6 0 6.451553 4.086387 -0.168399 22 6 0 6.789928 4.561715 1.102883 23 6 0 7.147744 3.661744 2.111805 24 6 0 7.171785 2.293499 1.849944 25 1 0 7.447950 1.592771 2.633330 26 1 0 7.406828 4.027875 3.101321 27 1 0 6.771848 5.628699 1.307303 28 1 0 6.167627 4.783072 -0.952253 29 1 0 6.199895 2.342375 -1.412227 30 17 0 9.074662 0.063567 -0.360028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400377 0.000000 3 C 2.440289 1.404247 0.000000 4 C 2.766430 2.387231 1.386985 0.000000 5 C 2.386848 2.765274 2.425944 1.393896 0.000000 6 C 1.404153 2.439941 2.843793 2.427014 1.387074 7 H 2.175174 3.428769 3.930435 3.415618 2.161181 8 C 3.860352 4.247250 3.659954 2.325379 1.511270 9 O 4.524471 5.185142 4.792943 3.513755 2.441402 10 N 4.680954 4.680539 3.706740 2.346588 2.347298 11 C 4.251799 3.862536 2.650753 1.513920 2.331263 12 O 5.183177 4.519915 3.147946 2.439097 3.514861 13 H 3.428869 2.175015 1.086627 2.160995 3.414769 14 H 2.152962 1.086707 2.159638 3.376901 3.851874 15 H 1.086678 2.153087 3.417683 3.852999 3.376660 16 C 6.881583 6.964111 5.960955 4.627463 4.503004 17 H 6.557692 6.842143 6.003881 4.621005 4.190543 18 H 7.098832 7.021456 5.902769 4.641813 4.757667 19 C 7.095560 7.120180 6.114700 4.872786 4.836932 20 C 7.036646 7.258328 6.457576 5.239349 4.929096 21 C 7.638681 7.796290 7.034075 5.972050 5.765650 22 C 8.254013 8.185406 7.283282 6.346188 6.433935 23 C 8.304115 8.062552 6.980782 6.047781 6.364784 24 C 7.753511 7.542994 6.398713 5.324791 5.617733 25 H 8.058741 7.715507 6.463700 5.447190 5.921308 26 H 8.983489 8.601052 7.460012 6.657052 7.142110 27 H 8.902203 8.806182 7.958804 7.134983 7.252498 28 H 7.862836 8.151827 7.547458 6.533482 6.170731 29 H 6.776415 7.199733 6.552438 5.283671 4.693365 30 Cl 9.082024 9.244056 8.252670 6.914926 6.698014 6 7 8 9 10 6 C 0.000000 7 H 1.086649 0.000000 8 C 2.650044 2.972380 0.000000 9 O 3.153217 3.034437 1.236405 0.000000 10 N 3.707427 4.241127 1.372142 2.325293 0.000000 11 C 3.665826 4.487269 2.247759 3.441179 1.375452 12 O 4.793340 5.675628 3.440091 4.588267 2.331092 13 H 3.930415 5.017052 4.481181 5.674384 4.240603 14 H 3.417340 4.318416 5.331843 6.267178 5.709501 15 H 2.159615 2.504626 4.785578 5.289232 5.709994 16 C 5.762718 6.044923 3.132414 3.253594 2.306869 17 H 5.320029 5.437541 2.697643 2.470109 2.334958 18 H 6.087497 6.490197 3.526681 3.871042 2.431494 19 C 6.056013 6.373650 3.640279 3.830648 2.866184 20 C 5.938154 6.084907 3.787817 3.698479 3.488300 21 C 6.673443 6.846266 4.856729 4.849656 4.571626 22 C 7.438632 7.773656 5.642393 5.870453 5.077109 23 C 7.533690 8.002624 5.546956 5.957665 4.674696 24 C 6.890517 7.361714 4.639552 5.064876 3.621663 25 H 7.264333 7.822137 4.989116 5.536270 3.777166 26 H 8.324952 8.873478 6.430797 6.941241 5.460919 27 H 8.172659 8.504923 6.577655 6.808605 6.067053 28 H 6.896569 6.942517 5.346239 5.185298 5.303085 29 H 5.560275 5.527346 3.471092 3.051692 3.534683 30 Cl 7.878575 7.997894 5.237920 4.993057 4.572243 11 12 13 14 15 11 C 0.000000 12 O 1.233157 0.000000 13 H 2.971075 3.027307 0.000000 14 H 4.786889 5.283409 2.504239 0.000000 15 H 5.336438 6.265023 4.318442 2.466916 0.000000 16 C 3.414147 3.796199 6.375616 7.991454 7.864400 17 H 3.661367 4.319608 6.575393 7.908841 7.472178 18 H 3.269856 3.387498 6.182481 8.005113 8.124306 19 C 3.718515 3.991161 6.472207 8.105949 8.067788 20 C 4.410357 4.917571 6.956278 8.251116 7.905601 21 C 5.245303 5.624654 7.456267 8.709352 8.459808 22 C 5.481532 5.561317 7.509881 9.019790 9.129330 23 C 4.943734 4.763348 7.063185 8.886090 9.269724 24 C 4.046104 3.901993 6.532259 8.436814 8.766533 25 H 4.026486 3.608989 6.465455 8.573217 9.112455 26 H 5.529806 5.129064 7.393001 9.347264 9.960863 27 H 6.368663 6.400596 8.139411 9.573505 9.728790 28 H 6.002831 6.496696 8.049043 9.045487 8.583095 29 H 4.643475 5.367196 7.194307 8.231472 7.571970 30 Cl 5.675002 5.896523 8.638469 10.280891 10.023136 16 17 18 19 20 16 C 0.000000 17 H 1.076589 0.000000 18 H 1.076138 1.847933 0.000000 19 C 1.463912 2.208237 2.211466 0.000000 20 C 2.487468 2.724887 3.454668 1.405425 0.000000 21 C 3.766850 4.112762 4.632534 2.428674 1.393007 22 C 4.269292 4.894388 4.903717 2.805396 2.418517 23 C 3.771091 4.632041 4.129772 2.428608 2.794294 24 C 2.493450 3.459075 2.743171 1.404821 2.422587 25 H 2.704351 3.772081 2.510112 2.157368 3.406493 26 H 4.643130 5.578946 4.822699 3.411518 3.880716 27 H 5.355830 5.964342 5.974456 3.891935 3.402757 28 H 4.637228 4.801375 5.576097 3.411764 2.151372 29 H 2.689826 2.477642 3.754104 2.154846 1.086287 30 Cl 2.323953 2.568703 2.557603 2.986370 3.715899 21 22 23 24 25 21 C 0.000000 22 C 1.398783 0.000000 23 C 2.421638 1.398536 0.000000 24 C 2.794081 2.418413 1.393285 0.000000 25 H 3.880800 3.404393 2.154707 1.086729 0.000000 26 H 3.406910 2.158542 1.086425 2.151569 2.480008 27 H 2.158475 1.086540 2.158108 3.402641 4.301648 28 H 1.086468 2.158667 3.406825 3.880543 4.967258 29 H 2.156853 3.405787 3.880457 3.404221 4.299543 30 Cl 4.806298 5.252948 4.771776 3.671174 3.734280 26 27 28 29 30 26 H 0.000000 27 H 2.486832 0.000000 28 H 4.305508 2.487120 0.000000 29 H 4.966861 4.303824 2.483871 0.000000 30 Cl 5.520720 6.249291 5.574523 3.816330 0.000000 Stoichiometry C15H11ClNO2(1-) Framework group C1[X(C15H11ClNO2)] Deg. of freedom 84 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 4.845990 -0.004641 0.961229 2 6 0 4.908970 0.750105 -0.216671 3 6 0 3.793146 0.864189 -1.061557 4 6 0 2.632723 0.204223 -0.685271 5 6 0 2.570326 -0.546734 0.487382 6 6 0 3.665074 -0.668574 1.330386 7 1 0 3.611910 -1.255444 2.243382 8 6 0 1.168274 -1.106412 0.557714 9 8 0 0.732107 -1.817921 1.469971 10 7 0 0.469580 -0.695106 -0.549276 11 6 0 1.268458 0.103725 -1.333834 12 8 0 0.948637 0.648861 -2.392709 13 1 0 3.838369 1.449185 -1.976157 14 1 0 5.835681 1.253819 -0.478228 15 1 0 5.724688 -0.076058 1.596570 16 6 0 -1.796830 -1.114183 -0.452295 17 1 0 -1.405044 -1.847404 0.231764 18 1 0 -1.684226 -1.290300 -1.507935 19 6 0 -2.186042 0.209029 0.038278 20 6 0 -2.158652 0.488435 1.415377 21 6 0 -2.531737 1.744647 1.887827 22 6 0 -2.939000 2.737942 0.991114 23 6 0 -2.966213 2.470316 -0.381307 24 6 0 -2.592633 1.214333 -0.854790 25 1 0 -2.611598 1.005340 -1.921065 26 1 0 -3.277969 3.241321 -1.080362 27 1 0 -3.230952 3.717346 1.360032 28 1 0 -2.504188 1.951880 2.953992 29 1 0 -1.827346 -0.282291 2.105475 30 17 0 -3.840792 -2.219269 -0.494242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627903 0.1909557 0.1769892 Standard basis: 6-31G(d) (6D, 7F) There are 311 symmetry adapted cartesian basis functions of A symmetry. There are 311 symmetry adapted basis functions of A symmetry. 311 basis functions, 600 primitive gaussians, 311 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1398.8952982900 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 311 RedAO= T EigKep= 4.00D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Initial guess from the checkpoint file: "/scratch/webmo-13362/587630/Gau-20437.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 19984683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1899 632. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2577. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2561 1332. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1243.76753203 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 311 NBasis= 311 NAE= 71 NBE= 71 NFC= 0 NFV= 0 NROrb= 311 NOA= 71 NOB= 71 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.10199702D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 2.89D+02 7.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 3.92D+01 9.78D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 4.78D-01 1.47D-01. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 2.81D-03 7.05D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 4.84D-06 2.21D-04. 82 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 4.65D-09 6.66D-06. 20 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 3.76D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 3.16D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 555 with 93 vectors. Isotropic polarizability for W= 0.000000 261.67 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.46697 -19.11092 -19.10891 -14.29618 -10.26939 Alpha occ. eigenvalues -- -10.26929 -10.24927 -10.20402 -10.19680 -10.19663 Alpha occ. eigenvalues -- -10.19615 -10.19570 -10.19517 -10.19447 -10.19367 Alpha occ. eigenvalues -- -10.19281 -10.19260 -10.18919 -10.18861 -9.38135 Alpha occ. eigenvalues -- -7.14192 -7.13757 -7.13755 -1.02033 -1.00589 Alpha occ. eigenvalues -- -0.89831 -0.86072 -0.84695 -0.78242 -0.75031 Alpha occ. eigenvalues -- -0.74770 -0.74571 -0.72720 -0.67319 -0.62743 Alpha occ. eigenvalues -- -0.61834 -0.60817 -0.58410 -0.56804 -0.54198 Alpha occ. eigenvalues -- -0.51396 -0.48297 -0.46908 -0.46365 -0.45819 Alpha occ. eigenvalues -- -0.45329 -0.43645 -0.42894 -0.42316 -0.42035 Alpha occ. eigenvalues -- -0.41587 -0.40927 -0.39924 -0.38021 -0.36291 Alpha occ. eigenvalues -- -0.35877 -0.35539 -0.35269 -0.34978 -0.34268 Alpha occ. eigenvalues -- -0.32745 -0.27624 -0.26129 -0.25958 -0.25592 Alpha occ. eigenvalues -- -0.25563 -0.25255 -0.24214 -0.23267 -0.23111 Alpha occ. eigenvalues -- -0.22411 Alpha virt. eigenvalues -- -0.05758 -0.05142 -0.01409 -0.00315 0.03711 Alpha virt. eigenvalues -- 0.05120 0.09787 0.10791 0.12263 0.13192 Alpha virt. eigenvalues -- 0.14064 0.14995 0.16677 0.16859 0.17621 Alpha virt. eigenvalues -- 0.18005 0.18699 0.18926 0.19384 0.19742 Alpha virt. eigenvalues -- 0.24722 0.24847 0.25181 0.27141 0.27989 Alpha virt. eigenvalues -- 0.30472 0.31533 0.32388 0.33728 0.34576 Alpha virt. eigenvalues -- 0.34683 0.34916 0.37988 0.40036 0.40298 Alpha virt. eigenvalues -- 0.44668 0.45313 0.46517 0.48678 0.49543 Alpha virt. eigenvalues -- 0.50816 0.51752 0.52789 0.53350 0.54076 Alpha virt. eigenvalues -- 0.54766 0.55146 0.55611 0.55884 0.56529 Alpha virt. eigenvalues -- 0.57717 0.58065 0.58440 0.59141 0.59619 Alpha virt. eigenvalues -- 0.60361 0.60599 0.61096 0.61343 0.61439 Alpha virt. eigenvalues -- 0.63360 0.63433 0.64782 0.65478 0.66555 Alpha virt. eigenvalues -- 0.67196 0.67495 0.68817 0.69583 0.71110 Alpha virt. eigenvalues -- 0.73464 0.74422 0.76062 0.77630 0.78075 Alpha virt. eigenvalues -- 0.81336 0.82002 0.82397 0.82982 0.83441 Alpha virt. eigenvalues -- 0.83817 0.84392 0.84526 0.86300 0.87357 Alpha virt. eigenvalues -- 0.87855 0.88557 0.89548 0.90124 0.91134 Alpha virt. eigenvalues -- 0.91941 0.92799 0.93993 0.94410 0.94846 Alpha virt. eigenvalues -- 0.95763 0.97650 0.98131 0.99570 0.99711 Alpha virt. eigenvalues -- 1.00503 1.01149 1.03267 1.04599 1.06469 Alpha virt. eigenvalues -- 1.07665 1.08989 1.10780 1.12841 1.13760 Alpha virt. eigenvalues -- 1.15463 1.16218 1.17524 1.19904 1.21909 Alpha virt. eigenvalues -- 1.23194 1.24371 1.25208 1.26718 1.28380 Alpha virt. eigenvalues -- 1.31753 1.33361 1.36088 1.37263 1.40804 Alpha virt. eigenvalues -- 1.41837 1.42227 1.42918 1.43473 1.43530 Alpha virt. eigenvalues -- 1.44900 1.45382 1.47240 1.48030 1.49047 Alpha virt. eigenvalues -- 1.49216 1.49548 1.50606 1.52351 1.55051 Alpha virt. eigenvalues -- 1.63618 1.68397 1.72755 1.73730 1.76842 Alpha virt. eigenvalues -- 1.76891 1.77240 1.79496 1.80452 1.80905 Alpha virt. eigenvalues -- 1.82327 1.83521 1.84889 1.86013 1.88827 Alpha virt. eigenvalues -- 1.89466 1.90794 1.91896 1.93205 1.94591 Alpha virt. eigenvalues -- 1.95645 1.96388 1.97800 1.98328 1.99931 Alpha virt. eigenvalues -- 2.01923 2.03667 2.04975 2.07018 2.10003 Alpha virt. eigenvalues -- 2.11993 2.13529 2.14170 2.14786 2.15282 Alpha virt. eigenvalues -- 2.17424 2.17963 2.19509 2.22309 2.25299 Alpha virt. eigenvalues -- 2.26491 2.27102 2.29614 2.30111 2.30952 Alpha virt. eigenvalues -- 2.31344 2.34912 2.36701 2.39779 2.41626 Alpha virt. eigenvalues -- 2.42559 2.55423 2.56404 2.56983 2.58043 Alpha virt. eigenvalues -- 2.58283 2.58955 2.62330 2.64790 2.65169 Alpha virt. eigenvalues -- 2.70834 2.71496 2.71643 2.72328 2.72920 Alpha virt. eigenvalues -- 2.74297 2.74737 2.75649 2.80333 2.82303 Alpha virt. eigenvalues -- 2.87498 2.88840 2.93086 2.98143 3.05779 Alpha virt. eigenvalues -- 3.06621 3.07719 3.16832 3.31106 3.40625 Alpha virt. eigenvalues -- 3.45205 4.00774 4.05548 4.08052 4.08525 Alpha virt. eigenvalues -- 4.11607 4.12544 4.14271 4.14626 4.26164 Alpha virt. eigenvalues -- 4.30245 4.32035 4.32761 4.35562 4.41226 Alpha virt. eigenvalues -- 4.42805 4.61669 4.68357 4.72115 4.90111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920292 0.534693 -0.025592 -0.039402 -0.010441 0.476283 2 C 0.534693 4.916923 0.477960 -0.011762 -0.036945 -0.027406 3 C -0.025592 0.477960 5.117193 0.477545 -0.060044 -0.050526 4 C -0.039402 -0.011762 0.477545 5.189476 0.419463 -0.055807 5 C -0.010441 -0.036945 -0.060044 0.419463 5.096378 0.473423 6 C 0.476283 -0.027406 -0.050526 -0.055807 0.473423 5.116577 7 H -0.043449 0.004132 0.000351 0.005255 -0.042723 0.355395 8 C 0.005950 -0.000351 0.009811 -0.009646 0.285117 -0.064976 9 O 0.000197 -0.000003 -0.000083 0.004252 -0.081709 0.003049 10 N -0.000199 -0.000134 0.007888 -0.124330 -0.096082 0.008726 11 C -0.000538 0.005916 -0.063548 0.244355 -0.016807 0.009820 12 O -0.000009 0.000244 0.001833 -0.097050 0.005272 -0.000057 13 H 0.003997 -0.042759 0.353238 -0.040499 0.005212 0.000472 14 H -0.039277 0.362937 -0.040192 0.002759 0.001003 0.004234 15 H 0.362633 -0.038935 0.004147 0.001045 0.002413 -0.039523 16 C 0.000000 0.000000 -0.000003 0.000540 0.000225 -0.000002 17 H -0.000000 0.000000 0.000001 -0.000116 0.000719 -0.000010 18 H 0.000000 -0.000000 -0.000000 0.000092 -0.000035 0.000000 19 C -0.000000 -0.000000 0.000001 -0.000027 -0.000024 0.000001 20 C -0.000000 -0.000000 0.000000 -0.000049 -0.000071 0.000003 21 C -0.000000 0.000000 -0.000000 -0.000004 0.000002 0.000000 22 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 24 C 0.000000 -0.000000 0.000001 0.000030 -0.000013 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000008 -0.000000 0.000000 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000004 0.000050 -0.000001 30 Cl 0.000000 0.000000 -0.000000 0.000001 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.043449 0.005950 0.000197 -0.000199 -0.000538 -0.000009 2 C 0.004132 -0.000351 -0.000003 -0.000134 0.005916 0.000244 3 C 0.000351 0.009811 -0.000083 0.007888 -0.063548 0.001833 4 C 0.005255 -0.009646 0.004252 -0.124330 0.244355 -0.097050 5 C -0.042723 0.285117 -0.081709 -0.096082 -0.016807 0.005272 6 C 0.355395 -0.064976 0.003049 0.008726 0.009820 -0.000057 7 H 0.573454 -0.004233 0.005181 0.000253 -0.000132 0.000001 8 C -0.004233 4.492763 0.534595 0.274766 -0.053270 0.001570 9 O 0.005181 0.534595 8.194083 -0.086811 0.001806 -0.000019 10 N 0.000253 0.274766 -0.086811 7.412142 0.304650 -0.084744 11 C -0.000132 -0.053270 0.001806 0.304650 4.479204 0.578326 12 O 0.000001 0.001570 -0.000019 -0.084744 0.578326 8.168522 13 H 0.000020 -0.000196 0.000001 0.000242 -0.003540 0.005121 14 H -0.000147 0.000011 0.000000 0.000002 -0.000096 0.000002 15 H -0.003953 -0.000113 0.000002 0.000002 0.000012 -0.000000 16 C 0.000000 -0.005980 -0.010246 0.037745 -0.001973 -0.000624 17 H -0.000003 0.001660 0.024189 -0.020857 0.001043 -0.000006 18 H -0.000000 0.000719 0.000074 -0.007914 0.000610 0.001303 19 C -0.000000 -0.000543 -0.000267 -0.006382 0.000017 -0.000262 20 C 0.000000 0.001348 -0.001229 -0.002627 0.000071 0.000019 21 C -0.000000 0.000011 0.000022 -0.000079 0.000004 -0.000000 22 C -0.000000 0.000001 0.000000 0.000033 0.000007 0.000000 23 C 0.000000 -0.000004 -0.000000 -0.000012 -0.000001 -0.000032 24 C -0.000000 0.000027 0.000010 -0.002897 0.001012 0.000345 25 H -0.000000 0.000005 0.000000 -0.000072 0.000172 0.000570 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000000 -0.000001 -0.000001 -0.000000 -0.000000 -0.000000 29 H -0.000001 0.000727 0.004981 -0.000808 0.000001 0.000001 30 Cl -0.000000 0.000012 0.000037 0.002483 0.000017 -0.000000 13 14 15 16 17 18 1 C 0.003997 -0.039277 0.362633 0.000000 -0.000000 0.000000 2 C -0.042759 0.362937 -0.038935 0.000000 0.000000 -0.000000 3 C 0.353238 -0.040192 0.004147 -0.000003 0.000001 -0.000000 4 C -0.040499 0.002759 0.001045 0.000540 -0.000116 0.000092 5 C 0.005212 0.001003 0.002413 0.000225 0.000719 -0.000035 6 C 0.000472 0.004234 -0.039523 -0.000002 -0.000010 0.000000 7 H 0.000020 -0.000147 -0.003953 0.000000 -0.000003 -0.000000 8 C -0.000196 0.000011 -0.000113 -0.005980 0.001660 0.000719 9 O 0.000001 0.000000 0.000002 -0.010246 0.024189 0.000074 10 N 0.000242 0.000002 0.000002 0.037745 -0.020857 -0.007914 11 C -0.003540 -0.000096 0.000012 -0.001973 0.001043 0.000610 12 O 0.005121 0.000002 -0.000000 -0.000624 -0.000006 0.001303 13 H 0.572140 -0.003977 -0.000150 -0.000000 -0.000000 -0.000000 14 H -0.003977 0.566633 -0.004932 -0.000000 0.000000 -0.000000 15 H -0.000150 -0.004932 0.566163 -0.000000 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 5.234959 0.342586 0.362501 17 H -0.000000 0.000000 -0.000000 0.342586 0.484781 -0.024659 18 H -0.000000 -0.000000 0.000000 0.362501 -0.024659 0.490261 19 C 0.000000 0.000000 0.000000 0.358111 -0.021676 -0.024345 20 C -0.000000 0.000000 0.000000 -0.052908 -0.005564 0.004199 21 C 0.000000 0.000000 -0.000000 0.006805 0.000074 -0.000166 22 C -0.000000 -0.000000 -0.000000 0.000281 0.000011 0.000009 23 C 0.000000 0.000000 0.000000 0.006714 -0.000171 0.000035 24 C 0.000000 0.000000 0.000000 -0.056087 0.004257 -0.004499 25 H -0.000000 -0.000000 -0.000000 -0.009599 0.000057 0.005101 26 H 0.000000 0.000000 0.000000 -0.000179 0.000002 -0.000005 27 H -0.000000 -0.000000 -0.000000 0.000006 -0.000000 -0.000000 28 H 0.000000 0.000000 0.000000 -0.000176 -0.000005 0.000002 29 H -0.000000 -0.000000 -0.000000 -0.010678 0.005697 0.000077 30 Cl -0.000000 -0.000000 -0.000000 0.073263 -0.021888 -0.024344 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000001 4 C -0.000027 -0.000049 -0.000004 0.000000 0.000000 0.000030 5 C -0.000024 -0.000071 0.000002 0.000000 -0.000001 -0.000013 6 C 0.000001 0.000003 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C -0.000543 0.001348 0.000011 0.000001 -0.000004 0.000027 9 O -0.000267 -0.001229 0.000022 0.000000 -0.000000 0.000010 10 N -0.006382 -0.002627 -0.000079 0.000033 -0.000012 -0.002897 11 C 0.000017 0.000071 0.000004 0.000007 -0.000001 0.001012 12 O -0.000262 0.000019 -0.000000 0.000000 -0.000032 0.000345 13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.358111 -0.052908 0.006805 0.000281 0.006714 -0.056087 17 H -0.021676 -0.005564 0.000074 0.000011 -0.000171 0.004257 18 H -0.024345 0.004199 -0.000166 0.000009 0.000035 -0.004499 19 C 4.580456 0.529319 -0.018284 -0.034368 -0.016895 0.527700 20 C 0.529319 4.998082 0.516718 -0.035575 -0.045875 -0.046588 21 C -0.018284 0.516718 4.893697 0.538616 -0.027261 -0.045994 22 C -0.034368 -0.035575 0.538616 4.876918 0.539866 -0.035931 23 C -0.016895 -0.045875 -0.027261 0.539866 4.888202 0.519157 24 C 0.527700 -0.046588 -0.045994 -0.035931 0.519157 4.995101 25 H -0.040980 0.005920 0.000225 0.004644 -0.043587 0.358149 26 H 0.003472 0.000706 0.004428 -0.041429 0.361820 -0.038389 27 H 0.000585 0.004571 -0.041724 0.362778 -0.041594 0.004630 28 H 0.003490 -0.038226 0.361719 -0.041546 0.004412 0.000722 29 H -0.040123 0.353028 -0.043534 0.004709 0.000160 0.006072 30 Cl -0.030686 -0.003037 -0.000195 0.000104 -0.000214 -0.003551 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 C 0.000008 -0.000000 -0.000000 0.000000 -0.000004 0.000001 5 C -0.000000 -0.000000 0.000000 -0.000000 0.000050 0.000001 6 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000000 8 C 0.000005 -0.000000 0.000000 -0.000001 0.000727 0.000012 9 O 0.000000 -0.000000 0.000000 -0.000001 0.004981 0.000037 10 N -0.000072 -0.000000 -0.000000 -0.000000 -0.000808 0.002483 11 C 0.000172 -0.000000 -0.000000 -0.000000 0.000001 0.000017 12 O 0.000570 -0.000001 0.000000 -0.000000 0.000001 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 C -0.009599 -0.000179 0.000006 -0.000176 -0.010678 0.073263 17 H 0.000057 0.000002 -0.000000 -0.000005 0.005697 -0.021888 18 H 0.005101 -0.000005 -0.000000 0.000002 0.000077 -0.024344 19 C -0.040980 0.003472 0.000585 0.003490 -0.040123 -0.030686 20 C 0.005920 0.000706 0.004571 -0.038226 0.353028 -0.003037 21 C 0.000225 0.004428 -0.041724 0.361719 -0.043534 -0.000195 22 C 0.004644 -0.041429 0.362778 -0.041546 0.004709 0.000104 23 C -0.043587 0.361820 -0.041594 0.004412 0.000160 -0.000214 24 C 0.358149 -0.038389 0.004630 0.000722 0.006072 -0.003551 25 H 0.572052 -0.005182 -0.000161 0.000015 -0.000151 0.000687 26 H -0.005182 0.568425 -0.005165 -0.000168 0.000015 -0.000000 27 H -0.000161 -0.005165 0.569426 -0.005170 -0.000155 -0.000000 28 H 0.000015 -0.000168 -0.005170 0.568720 -0.005202 0.000000 29 H -0.000151 0.000015 -0.000155 -0.005202 0.570931 0.000509 30 Cl 0.000687 -0.000000 -0.000000 0.000000 0.000509 17.619897 Mulliken charges: 1 1 C -0.145137 2 C -0.144511 3 C -0.209980 4 C 0.033876 5 C 0.055617 6 C -0.209672 7 H 0.150597 8 C 0.530220 9 O -0.592109 10 N -0.614984 11 C 0.512864 12 O -0.580324 13 H 0.150680 14 H 0.151041 15 H 0.151190 16 C -0.275282 17 H 0.229879 18 H 0.220985 19 C 0.231710 20 C -0.182236 21 C -0.145080 22 C -0.139130 23 C -0.144722 24 C -0.183263 25 H 0.152126 26 H 0.151650 27 H 0.151974 28 H 0.151414 29 H 0.153701 30 Cl -0.613096 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006053 2 C 0.006530 3 C -0.059301 4 C 0.033876 5 C 0.055617 6 C -0.059075 8 C 0.530220 9 O -0.592109 10 N -0.614984 11 C 0.512864 12 O -0.580324 16 C 0.175582 19 C 0.231710 20 C -0.028535 21 C 0.006334 22 C 0.012844 23 C 0.006928 24 C -0.031136 30 Cl -0.613096 APT charges: 1 1 C -0.045386 2 C -0.042010 3 C 0.011627 4 C -0.255388 5 C -0.240014 6 C 0.011062 7 H 0.042007 8 C 1.446884 9 O -1.134121 10 N -1.649040 11 C 1.497620 12 O -1.114763 13 H 0.041561 14 H 0.009728 15 H 0.009962 16 C 1.957983 17 H -0.012134 18 H -0.053866 19 C -0.210697 20 C -0.028945 21 C -0.053571 22 C 0.005358 23 C -0.055430 24 C -0.004279 25 H 0.035069 26 H 0.020045 27 H 0.020494 28 H 0.020244 29 H 0.055478 30 Cl -1.285477 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035424 2 C -0.032283 3 C 0.053188 4 C -0.255388 5 C -0.240014 6 C 0.053068 8 C 1.446884 9 O -1.134121 10 N -1.649040 11 C 1.497620 12 O -1.114763 16 C 1.891983 19 C -0.210697 20 C 0.026532 21 C -0.033327 22 C 0.025852 23 C -0.035386 24 C 0.030790 30 Cl -1.285477 Electronic spatial extent (au): = 6353.4163 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7086 Y= 8.6014 Z= 3.3874 Tot= 12.7003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.8771 YY= -132.0112 ZZ= -124.8332 XY= -25.2776 XZ= -1.3209 YZ= 3.8529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3033 YY= 2.5626 ZZ= 9.7406 XY= -25.2776 XZ= -1.3209 YZ= 3.8529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 255.9188 YYY= 59.9531 ZZZ= 28.2155 XYY= 31.8580 XXY= 122.0177 XXZ= 27.5697 XZZ= -11.4903 YZZ= 6.6209 YYZ= -0.3452 XYZ= 6.0709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6460.2540 YYYY= -1573.4554 ZZZZ= -1030.1769 XXXY= -312.7277 XXXZ= -0.5299 YYYX= -203.6131 YYYZ= 0.3517 ZZZX= 15.1257 ZZZY= 26.6551 XXYY= -1441.2383 XXZZ= -1140.0454 YYZZ= -424.9054 XXYZ= -91.9769 YYXZ= -50.9662 ZZXY= -36.3027 N-N= 1.398895298290D+03 E-N=-5.734200464635D+03 KE= 1.234954781723D+03 Exact polarizability: 312.977 32.003 232.274 20.584 -33.225 239.759 Approx polarizability: 324.983 34.152 288.427 23.198 -60.684 324.876 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -346.5265 -0.0031 -0.0023 -0.0023 2.2114 6.7372 Low frequencies --- 9.9444 15.5237 23.0800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 438.7314957 379.2946820 163.5818507 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 -- -346.5263 14.8091 22.4183 Red. masses -- 11.9209 6.6636 7.8426 Frc consts -- 0.8434 0.0009 0.0023 IR Inten -- 1549.2261 2.1188 1.1875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.12 0.21 0.09 -0.02 -0.08 0.03 2 6 -0.05 -0.01 -0.02 -0.13 0.20 0.08 -0.04 0.07 0.13 3 6 -0.05 -0.02 -0.01 -0.11 0.10 0.04 -0.04 0.15 0.14 4 6 -0.06 -0.03 -0.01 -0.07 0.01 -0.00 -0.02 0.07 0.06 5 6 -0.05 -0.02 -0.01 -0.06 0.02 0.01 -0.01 -0.08 -0.04 6 6 -0.04 -0.02 -0.01 -0.08 0.12 0.05 -0.00 -0.16 -0.05 7 1 -0.03 -0.01 -0.01 -0.07 0.13 0.06 0.01 -0.28 -0.13 8 6 -0.04 -0.02 0.05 -0.02 -0.09 -0.04 0.01 -0.12 -0.11 9 8 -0.02 -0.01 0.03 -0.00 -0.09 -0.04 0.02 -0.23 -0.19 10 7 -0.10 0.03 0.06 -0.00 -0.16 -0.08 -0.00 -0.01 -0.06 11 6 -0.07 0.02 -0.01 -0.04 -0.11 -0.05 -0.02 0.11 0.04 12 8 -0.06 -0.01 0.00 -0.04 -0.14 -0.07 -0.03 0.24 0.11 13 1 -0.05 -0.02 -0.01 -0.12 0.09 0.03 -0.06 0.26 0.22 14 1 -0.06 -0.00 -0.02 -0.16 0.27 0.11 -0.05 0.13 0.19 15 1 -0.04 -0.00 -0.01 -0.14 0.29 0.13 -0.02 -0.14 0.02 16 6 0.82 0.31 -0.04 -0.02 -0.06 -0.03 0.01 -0.01 0.03 17 1 0.10 -0.02 0.01 -0.05 -0.09 -0.05 0.04 0.03 0.05 18 1 0.12 0.03 -0.06 -0.05 -0.05 -0.04 -0.05 -0.07 0.03 19 6 0.20 0.07 -0.01 0.07 -0.04 -0.01 0.01 0.01 -0.04 20 6 0.07 0.03 0.01 0.11 -0.06 -0.01 0.07 0.10 -0.06 21 6 -0.03 -0.01 0.01 0.20 -0.04 0.01 0.09 0.12 -0.11 22 6 -0.03 -0.01 0.00 0.24 -0.00 0.03 0.03 0.06 -0.15 23 6 -0.03 -0.01 -0.00 0.20 0.01 0.03 -0.03 -0.02 -0.14 24 6 0.07 0.03 -0.01 0.11 -0.01 0.01 -0.04 -0.05 -0.08 25 1 0.13 0.04 -0.01 0.08 0.01 0.01 -0.09 -0.11 -0.07 26 1 -0.07 -0.02 0.00 0.23 0.04 0.04 -0.07 -0.07 -0.17 27 1 -0.06 -0.02 0.00 0.31 0.01 0.05 0.04 0.08 -0.20 28 1 -0.08 -0.02 0.01 0.23 -0.05 0.02 0.13 0.19 -0.13 29 1 0.11 0.04 0.00 0.08 -0.08 -0.02 0.11 0.14 -0.03 30 17 -0.16 -0.11 -0.01 -0.09 0.06 -0.00 0.01 -0.05 0.19 4 5 6 A A A Frequencies -- 42.1477 55.0964 70.3183 Red. masses -- 6.0722 4.7452 7.7838 Frc consts -- 0.0064 0.0085 0.0227 IR Inten -- 1.9166 0.1386 4.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.13 -0.04 -0.01 0.03 -0.03 -0.10 -0.05 2 6 0.03 -0.07 0.11 0.00 -0.02 0.03 -0.02 -0.11 -0.06 3 6 0.09 -0.07 0.02 0.03 -0.01 -0.00 -0.04 -0.02 -0.01 4 6 0.05 -0.02 -0.04 0.01 0.01 -0.03 -0.08 0.06 0.03 5 6 -0.06 0.03 -0.01 -0.03 0.01 -0.03 -0.09 0.07 0.04 6 6 -0.12 0.03 0.07 -0.06 0.00 -0.00 -0.07 -0.00 -0.00 7 1 -0.21 0.07 0.09 -0.09 0.01 -0.00 -0.08 0.00 0.00 8 6 -0.08 0.07 -0.09 -0.04 0.03 -0.07 -0.11 0.13 0.06 9 8 -0.16 0.12 -0.09 -0.07 0.03 -0.08 -0.13 0.17 0.08 10 7 0.01 0.05 -0.15 -0.00 0.04 -0.09 -0.10 0.14 0.06 11 6 0.08 0.00 -0.13 0.03 0.03 -0.07 -0.10 0.13 0.06 12 8 0.17 -0.02 -0.16 0.06 0.03 -0.08 -0.10 0.16 0.08 13 1 0.18 -0.11 -0.00 0.06 -0.01 -0.00 -0.03 -0.03 -0.02 14 1 0.06 -0.10 0.15 0.02 -0.03 0.06 0.01 -0.19 -0.10 15 1 -0.13 -0.01 0.20 -0.06 -0.02 0.06 -0.01 -0.17 -0.09 16 6 0.02 0.04 -0.06 0.01 0.00 -0.00 -0.04 -0.08 -0.02 17 1 0.08 0.04 -0.10 0.04 0.01 -0.01 -0.00 -0.06 -0.03 18 1 -0.07 0.05 -0.07 -0.03 -0.00 -0.00 -0.01 -0.05 -0.02 19 6 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.03 -0.07 -0.02 20 6 0.16 0.01 -0.02 -0.21 -0.07 0.02 0.04 -0.06 -0.02 21 6 0.15 -0.01 0.03 -0.22 -0.08 0.03 0.22 -0.00 -0.03 22 6 -0.02 -0.03 0.09 -0.00 -0.01 0.02 0.31 0.03 -0.03 23 6 -0.17 -0.02 0.09 0.22 0.07 -0.00 0.20 0.00 -0.02 24 6 -0.16 0.00 0.04 0.21 0.07 -0.01 0.02 -0.05 -0.01 25 1 -0.28 0.00 0.04 0.39 0.13 -0.02 -0.04 -0.06 -0.01 26 1 -0.30 -0.04 0.13 0.39 0.13 -0.01 0.26 0.03 -0.02 27 1 -0.03 -0.05 0.13 -0.00 -0.01 0.02 0.47 0.08 -0.03 28 1 0.27 -0.01 0.03 -0.39 -0.14 0.05 0.30 0.01 -0.03 29 1 0.29 0.03 -0.06 -0.38 -0.14 0.04 0.00 -0.08 -0.02 30 17 0.03 -0.05 0.09 0.03 -0.05 0.13 0.06 -0.17 -0.06 7 8 9 A A A Frequencies -- 104.0027 125.8359 136.4007 Red. masses -- 9.6008 14.7040 5.1604 Frc consts -- 0.0612 0.1372 0.0566 IR Inten -- 37.9678 27.8703 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.14 -0.04 -0.03 0.05 -0.15 -0.09 2 6 0.05 -0.07 -0.03 -0.16 -0.03 -0.02 -0.04 0.13 0.08 3 6 0.03 0.00 0.00 -0.17 -0.04 -0.02 -0.08 0.23 0.14 4 6 -0.00 0.07 0.03 -0.15 -0.05 -0.00 -0.03 0.09 0.05 5 6 -0.02 0.08 0.03 -0.13 -0.05 -0.00 0.02 -0.06 -0.04 6 6 -0.01 0.02 0.01 -0.13 -0.05 -0.01 0.08 -0.22 -0.14 7 1 -0.02 0.02 0.01 -0.12 -0.05 -0.01 0.14 -0.39 -0.24 8 6 -0.02 0.09 0.02 -0.12 -0.05 0.02 -0.01 0.04 0.02 9 8 -0.04 0.13 0.05 -0.13 -0.06 0.01 -0.07 0.19 0.11 10 7 0.00 0.05 -0.01 -0.12 -0.04 0.03 -0.00 0.01 0.00 11 6 -0.00 0.10 0.03 -0.15 -0.06 0.01 0.01 -0.03 -0.02 12 8 -0.01 0.15 0.06 -0.19 -0.09 0.00 0.07 -0.18 -0.12 13 1 0.05 -0.00 -0.00 -0.18 -0.04 -0.02 -0.14 0.39 0.25 14 1 0.08 -0.14 -0.06 -0.17 -0.03 -0.03 -0.08 0.24 0.16 15 1 0.04 -0.12 -0.05 -0.13 -0.03 -0.04 0.10 -0.28 -0.16 16 6 0.07 -0.17 -0.09 0.13 0.00 -0.02 -0.00 -0.00 -0.00 17 1 0.06 -0.18 -0.10 0.20 0.05 -0.02 -0.00 -0.00 -0.00 18 1 0.03 -0.18 -0.09 0.23 0.06 -0.02 -0.00 -0.00 -0.00 19 6 0.13 -0.15 -0.08 0.16 0.05 -0.01 0.00 -0.00 -0.00 20 6 0.11 -0.18 -0.08 0.12 0.04 -0.02 0.00 -0.01 -0.00 21 6 0.01 -0.22 -0.07 -0.03 -0.01 -0.00 0.00 -0.01 0.00 22 6 -0.06 -0.24 -0.06 -0.13 -0.04 0.01 0.00 -0.01 0.00 23 6 -0.01 -0.21 -0.06 -0.04 -0.01 0.01 0.00 -0.00 0.00 24 6 0.09 -0.17 -0.08 0.11 0.03 -0.00 0.00 -0.00 -0.00 25 1 0.11 -0.16 -0.08 0.16 0.05 -0.01 -0.00 -0.00 -0.00 26 1 -0.05 -0.22 -0.05 -0.10 -0.03 0.01 0.00 -0.00 0.00 27 1 -0.15 -0.27 -0.04 -0.27 -0.08 0.03 0.00 -0.01 0.01 28 1 -0.02 -0.23 -0.06 -0.08 -0.03 0.01 0.00 -0.01 0.00 29 1 0.15 -0.18 -0.10 0.17 0.06 -0.02 0.01 -0.01 -0.00 30 17 -0.12 0.27 0.12 0.49 0.19 0.01 -0.01 -0.00 0.00 10 11 12 A A A Frequencies -- 154.0941 178.8897 201.2176 Red. masses -- 5.3157 8.3400 8.4186 Frc consts -- 0.0744 0.1572 0.2008 IR Inten -- 9.1591 6.3752 8.1647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.05 0.14 0.09 -0.04 0.12 0.08 2 6 -0.00 -0.01 0.03 -0.06 0.15 0.09 -0.04 0.12 0.08 3 6 0.03 0.00 -0.00 0.03 -0.09 -0.05 0.04 -0.07 -0.04 4 6 0.01 0.01 -0.05 0.10 -0.28 -0.17 0.07 -0.16 -0.10 5 6 -0.02 0.00 -0.05 0.11 -0.29 -0.18 0.07 -0.16 -0.10 6 6 -0.05 -0.01 -0.02 0.04 -0.10 -0.06 0.03 -0.07 -0.05 7 1 -0.09 -0.02 -0.03 0.02 -0.05 -0.03 0.02 -0.06 -0.04 8 6 -0.02 0.03 -0.07 0.02 -0.07 -0.04 -0.01 0.05 0.04 9 8 -0.04 0.02 -0.08 -0.10 0.27 0.17 0.06 -0.13 -0.07 10 7 -0.01 0.05 -0.06 0.04 -0.11 -0.07 -0.16 0.45 0.28 11 6 0.01 0.03 -0.06 0.03 -0.08 -0.04 -0.01 0.06 0.03 12 8 0.04 0.04 -0.07 -0.09 0.25 0.16 0.05 -0.11 -0.08 13 1 0.06 0.01 0.00 0.00 -0.03 -0.02 0.03 -0.06 -0.03 14 1 0.01 -0.00 0.07 -0.14 0.38 0.23 -0.10 0.28 0.18 15 1 -0.06 -0.02 0.06 -0.13 0.36 0.22 -0.10 0.28 0.18 16 6 0.05 -0.09 0.26 -0.01 -0.00 -0.00 0.04 -0.01 -0.03 17 1 0.05 -0.10 0.27 -0.01 0.01 0.00 0.04 -0.01 -0.03 18 1 0.07 -0.08 0.27 -0.01 -0.01 -0.00 0.07 -0.00 -0.04 19 6 0.04 -0.08 0.24 0.01 0.01 -0.01 -0.11 -0.06 -0.03 20 6 -0.00 0.07 0.21 0.01 0.00 -0.00 -0.10 -0.09 -0.03 21 6 -0.03 0.13 0.04 -0.01 -0.00 0.00 0.02 -0.05 -0.02 22 6 -0.01 0.02 -0.09 -0.01 -0.00 0.00 0.13 -0.01 -0.02 23 6 0.03 -0.14 -0.06 0.00 0.01 0.00 0.01 -0.03 -0.01 24 6 0.06 -0.19 0.11 0.02 0.01 -0.00 -0.12 -0.06 -0.02 25 1 0.10 -0.32 0.14 0.02 0.02 -0.00 -0.17 -0.07 -0.02 26 1 0.05 -0.23 -0.16 0.00 0.01 0.00 0.04 -0.01 -0.00 27 1 -0.03 0.06 -0.21 -0.03 -0.01 0.01 0.27 0.03 -0.02 28 1 -0.07 0.26 0.02 -0.01 -0.01 0.00 0.07 -0.06 -0.02 29 1 -0.02 0.15 0.31 0.02 0.00 -0.01 -0.14 -0.11 -0.04 30 17 -0.01 0.05 -0.11 0.00 -0.01 -0.00 0.02 0.07 0.03 13 14 15 A A A Frequencies -- 243.1235 268.1357 353.8951 Red. masses -- 7.0463 4.9208 10.8131 Frc consts -- 0.2454 0.2084 0.7979 IR Inten -- 1.0320 52.8794 19.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.17 -0.02 0.02 0.02 -0.25 -0.07 -0.04 2 6 -0.06 0.10 -0.19 -0.01 0.02 0.02 -0.25 -0.06 -0.05 3 6 -0.15 -0.03 -0.05 0.00 -0.02 -0.02 -0.19 -0.01 -0.09 4 6 -0.02 -0.10 0.14 0.00 -0.03 -0.02 -0.10 -0.03 -0.00 5 6 -0.00 -0.10 0.15 0.00 -0.03 -0.02 -0.10 -0.01 -0.05 6 6 0.14 0.04 0.01 -0.01 -0.02 -0.02 -0.20 -0.07 0.01 7 1 0.36 0.09 0.06 -0.01 -0.03 -0.02 -0.26 -0.08 -0.01 8 6 -0.11 -0.06 0.05 -0.02 0.04 0.02 0.04 0.01 0.00 9 8 -0.32 -0.07 -0.07 0.01 -0.03 -0.02 0.44 0.03 0.20 10 7 -0.01 0.02 -0.00 -0.06 0.15 0.10 -0.07 -0.02 -0.01 11 6 0.10 -0.02 0.09 -0.03 0.03 0.02 0.04 0.00 0.02 12 8 0.33 0.07 0.06 -0.02 -0.03 -0.02 0.44 0.17 -0.02 13 1 -0.37 -0.08 -0.09 0.01 -0.02 -0.01 -0.24 -0.02 -0.09 14 1 -0.11 0.15 -0.29 -0.03 0.05 0.04 -0.22 -0.08 -0.01 15 1 0.12 0.20 -0.24 -0.03 0.05 0.04 -0.22 -0.04 -0.08 16 6 0.00 -0.00 0.01 -0.18 -0.06 0.02 -0.01 -0.02 0.03 17 1 0.02 -0.01 -0.01 -0.12 -0.03 0.02 -0.06 -0.00 0.08 18 1 -0.02 0.01 0.00 -0.11 -0.06 0.02 0.00 -0.09 0.05 19 6 0.01 -0.00 0.02 0.14 0.05 -0.01 -0.01 0.00 -0.02 20 6 0.01 0.01 0.02 0.26 0.09 -0.02 0.00 0.00 -0.02 21 6 0.00 0.01 0.00 0.05 0.02 -0.00 0.01 -0.01 -0.00 22 6 -0.01 -0.00 -0.01 -0.22 -0.07 0.02 -0.01 -0.00 0.01 23 6 0.00 -0.01 -0.00 0.05 0.02 0.00 -0.00 0.01 0.01 24 6 0.02 -0.01 0.01 0.26 0.09 -0.02 0.00 0.02 -0.01 25 1 0.02 -0.02 0.01 0.38 0.13 -0.03 -0.01 0.03 -0.02 26 1 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.00 0.02 0.02 27 1 -0.03 -0.00 -0.01 -0.53 -0.17 0.05 -0.02 -0.01 0.02 28 1 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 29 1 0.02 0.02 0.02 0.38 0.13 -0.04 0.01 -0.00 -0.03 30 17 -0.00 -0.00 -0.00 -0.06 -0.09 -0.02 0.01 0.00 -0.00 16 17 18 A A A Frequencies -- 389.5343 414.9322 419.7041 Red. masses -- 2.3623 2.9070 3.1208 Frc consts -- 0.2112 0.2949 0.3239 IR Inten -- 9.0415 0.1147 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.09 -0.06 2 6 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.09 -0.05 3 6 0.01 0.01 0.00 -0.00 0.01 0.00 -0.07 0.19 0.12 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.08 5 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.12 -0.08 6 6 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.07 0.19 0.12 7 1 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.18 0.49 0.30 8 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.02 9 8 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.03 11 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.04 -0.03 12 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 1 0.01 0.01 0.01 -0.01 0.02 0.01 -0.18 0.49 0.31 14 1 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.06 -0.15 -0.10 15 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.16 -0.10 16 6 0.05 -0.08 0.26 0.00 -0.00 -0.00 -0.00 0.00 -0.01 17 1 -0.04 0.17 0.59 0.02 0.01 -0.01 -0.00 -0.00 -0.01 18 1 0.21 -0.47 0.35 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 19 6 -0.02 0.03 -0.11 0.00 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.01 -0.00 -0.11 0.20 0.06 -0.02 -0.01 -0.00 0.00 21 6 0.01 -0.05 -0.00 -0.20 -0.06 0.02 0.01 0.00 -0.00 22 6 0.01 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 0.04 0.03 0.20 0.06 -0.02 -0.00 -0.00 -0.00 24 6 -0.03 0.06 -0.08 -0.20 -0.07 0.02 0.01 0.00 0.00 25 1 -0.06 0.14 -0.10 -0.45 -0.15 0.04 0.03 0.01 -0.00 26 1 -0.02 0.09 0.09 0.41 0.13 -0.04 -0.01 -0.01 -0.00 27 1 0.02 -0.03 0.09 0.00 0.00 -0.00 -0.01 -0.00 -0.00 28 1 0.04 -0.13 0.01 -0.41 -0.13 0.04 0.02 0.01 -0.00 29 1 -0.00 -0.05 -0.17 0.45 0.15 -0.04 -0.01 -0.00 0.00 30 17 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 20 21 A A A Frequencies -- 469.3628 516.5365 534.0932 Red. masses -- 5.1265 3.6282 5.2975 Frc consts -- 0.6654 0.5703 0.8903 IR Inten -- 0.0130 71.5779 60.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.21 -0.13 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 2 6 -0.08 0.21 0.13 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 3 6 0.02 -0.04 -0.03 -0.00 0.00 -0.01 -0.00 0.01 -0.03 4 6 0.09 -0.23 -0.15 0.00 -0.00 -0.01 0.01 0.00 -0.00 5 6 -0.09 0.24 0.14 0.00 -0.01 -0.01 0.00 0.00 -0.00 6 6 -0.02 0.04 0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.01 7 1 -0.02 0.04 0.02 -0.01 0.01 0.01 -0.03 -0.01 0.01 8 6 -0.05 0.13 0.08 -0.00 0.01 0.00 0.01 0.01 -0.00 9 8 0.02 -0.06 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 10 7 0.00 -0.00 0.00 0.00 0.02 0.02 0.03 0.01 0.01 11 6 0.05 -0.13 -0.08 0.00 0.01 0.01 0.02 -0.00 0.02 12 8 -0.02 0.06 0.04 -0.00 -0.01 0.00 -0.01 -0.02 0.02 13 1 0.02 -0.05 -0.03 -0.01 0.02 0.00 -0.01 0.02 -0.02 14 1 -0.17 0.45 0.28 -0.00 -0.00 0.01 -0.01 -0.01 0.02 15 1 0.16 -0.45 -0.28 -0.01 0.01 -0.00 -0.03 -0.00 -0.02 16 6 0.00 -0.00 0.00 -0.05 -0.14 -0.04 -0.15 0.29 0.12 17 1 0.00 -0.00 0.01 -0.03 -0.13 -0.04 -0.14 0.30 0.12 18 1 0.00 -0.01 0.01 -0.03 -0.15 -0.04 -0.14 0.30 0.13 19 6 0.00 0.00 -0.00 0.33 0.04 -0.05 0.09 0.24 0.06 20 6 0.00 0.00 -0.00 0.00 0.04 -0.04 0.05 -0.07 0.11 21 6 -0.00 -0.00 0.00 -0.15 0.00 -0.01 -0.02 -0.14 0.09 22 6 0.00 0.00 0.00 0.16 0.15 0.02 0.17 -0.22 -0.10 23 6 0.00 0.00 0.00 -0.14 -0.03 0.06 -0.07 -0.07 -0.14 24 6 -0.00 0.00 -0.00 0.02 0.01 0.05 0.01 0.01 -0.14 25 1 -0.01 0.00 -0.00 -0.28 -0.02 0.06 -0.07 -0.23 -0.09 26 1 0.00 0.00 0.00 -0.44 -0.17 0.04 -0.25 -0.00 0.01 27 1 -0.00 0.00 0.00 0.26 0.18 0.01 0.21 -0.21 -0.11 28 1 -0.01 -0.00 0.00 -0.44 -0.16 0.03 -0.24 -0.02 0.08 29 1 -0.00 0.00 -0.00 -0.29 -0.01 0.05 -0.05 -0.24 -0.04 30 17 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 22 23 24 A A A Frequencies -- 539.8056 565.7449 633.3178 Red. masses -- 7.2423 8.7334 6.3398 Frc consts -- 1.2434 1.6469 1.4982 IR Inten -- 22.7766 2.0240 0.2938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 -0.10 -0.26 -0.07 -0.04 -0.00 0.00 -0.00 2 6 0.18 0.08 -0.03 -0.26 -0.06 -0.07 0.00 0.00 -0.00 3 6 0.23 0.16 -0.11 -0.09 0.11 -0.22 0.00 0.00 -0.00 4 6 0.15 0.12 -0.11 0.12 0.04 0.01 0.00 -0.00 0.00 5 6 -0.13 0.05 -0.17 0.12 0.01 0.05 -0.00 -0.00 0.00 6 6 -0.22 0.04 -0.20 -0.10 -0.16 0.19 -0.00 -0.00 0.00 7 1 -0.27 0.03 -0.22 -0.13 -0.16 0.18 0.00 -0.00 0.00 8 6 -0.13 -0.10 0.08 0.21 0.10 -0.03 -0.00 0.00 -0.00 9 8 -0.12 -0.12 0.13 -0.07 0.09 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.06 0.10 0.31 0.08 0.06 -0.00 0.00 -0.00 11 6 0.13 -0.03 0.13 0.21 0.01 0.11 0.00 -0.00 0.00 12 8 0.10 -0.07 0.17 -0.10 -0.13 0.15 -0.00 -0.00 0.00 13 1 0.28 0.17 -0.10 -0.13 0.10 -0.23 -0.00 0.00 -0.00 14 1 0.28 -0.01 0.17 -0.17 -0.14 0.12 0.00 -0.00 -0.00 15 1 -0.30 -0.13 0.06 -0.14 0.07 -0.19 -0.00 0.00 -0.00 16 6 0.01 -0.01 -0.01 0.05 -0.03 -0.02 -0.01 0.02 -0.06 17 1 -0.02 -0.03 -0.01 0.18 0.03 -0.03 0.01 -0.01 -0.11 18 1 0.02 -0.01 -0.01 0.15 0.03 -0.02 -0.04 0.07 -0.08 19 6 -0.01 -0.02 -0.00 -0.03 -0.05 -0.01 -0.03 0.04 -0.13 20 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.10 0.27 -0.11 21 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.03 0.16 0.31 22 6 -0.01 0.01 0.01 -0.04 0.03 0.01 0.02 -0.04 0.13 23 6 0.01 0.00 0.01 0.02 0.01 0.02 0.11 -0.31 0.14 24 6 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.03 -0.16 -0.27 25 1 0.01 0.01 0.01 0.03 0.04 0.01 -0.02 -0.01 -0.29 26 1 0.03 0.00 -0.00 0.08 0.01 -0.01 0.09 -0.20 0.26 27 1 -0.02 0.01 0.01 -0.04 0.03 0.02 -0.05 0.09 -0.27 28 1 0.02 0.01 -0.01 0.08 0.01 -0.02 0.03 0.01 0.34 29 1 0.01 0.02 0.00 0.02 0.04 0.01 -0.08 0.18 -0.22 30 17 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 663.2080 682.7693 695.2980 Red. masses -- 13.5887 5.1858 7.9468 Frc consts -- 3.5215 1.4243 2.2635 IR Inten -- 0.6758 0.0350 1.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 0.06 -0.18 -0.13 -0.18 0.07 -0.18 2 6 0.07 0.04 0.00 -0.06 0.19 0.11 0.20 0.13 -0.12 3 6 0.04 -0.03 0.05 0.07 -0.18 -0.11 0.06 -0.03 0.12 4 6 0.01 -0.04 0.08 -0.04 0.12 0.09 0.15 -0.12 0.25 5 6 0.00 0.04 -0.07 0.04 -0.14 -0.07 -0.18 -0.17 0.20 6 6 0.03 0.04 -0.03 -0.07 0.17 0.11 -0.08 -0.08 0.06 7 1 0.03 0.05 -0.03 -0.09 0.29 0.19 0.33 -0.01 0.13 8 6 -0.07 0.19 -0.35 0.06 -0.19 -0.12 -0.18 0.02 -0.11 9 8 0.16 0.27 -0.34 -0.01 0.05 0.04 0.18 0.02 0.07 10 7 -0.39 -0.08 -0.08 0.01 0.01 -0.01 0.01 0.12 -0.18 11 6 -0.10 -0.21 0.33 -0.06 0.21 0.12 0.20 0.08 -0.07 12 8 0.11 -0.22 0.40 0.01 -0.05 -0.04 -0.18 -0.05 -0.02 13 1 0.02 -0.03 0.04 0.09 -0.28 -0.17 -0.34 -0.13 0.03 14 1 0.05 0.06 -0.03 -0.12 0.36 0.23 0.25 0.07 -0.05 15 1 0.03 -0.04 0.05 0.11 -0.34 -0.22 -0.23 0.01 -0.11 16 6 0.03 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 17 1 -0.07 -0.04 0.01 -0.00 0.00 0.00 0.07 0.04 0.03 18 1 -0.11 -0.06 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.02 19 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 25 1 0.01 0.01 0.00 0.01 0.00 -0.00 0.02 0.01 0.00 26 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 27 1 0.02 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.01 28 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 29 1 0.01 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 30 17 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 702.2156 718.6940 755.6936 Red. masses -- 1.8174 2.8132 6.0907 Frc consts -- 0.5280 0.8561 2.0493 IR Inten -- 42.3158 99.9525 4.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 -0.03 0.03 2 6 -0.00 -0.00 0.00 0.02 -0.04 -0.03 -0.02 0.02 -0.04 3 6 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.15 0.22 -0.26 4 6 -0.00 0.00 0.00 0.02 -0.05 -0.03 0.14 0.06 -0.03 5 6 -0.00 0.01 0.00 0.01 -0.04 -0.02 0.12 -0.00 0.09 6 6 0.00 0.00 0.00 0.02 -0.04 -0.02 0.11 -0.16 0.32 7 1 0.01 -0.03 -0.01 -0.12 0.34 0.22 0.22 -0.15 0.34 8 6 0.01 -0.01 -0.01 -0.07 0.19 0.12 -0.12 -0.04 -0.01 9 8 -0.00 0.00 0.00 0.02 -0.05 -0.03 -0.00 -0.04 0.07 10 7 -0.00 0.01 0.01 0.04 -0.12 -0.08 -0.25 -0.06 -0.05 11 6 0.01 -0.02 -0.01 -0.07 0.19 0.12 -0.13 -0.02 -0.04 12 8 -0.00 0.01 0.00 0.02 -0.05 -0.03 0.01 0.05 -0.07 13 1 0.01 -0.02 -0.01 -0.13 0.36 0.22 0.24 0.24 -0.25 14 1 0.01 -0.03 -0.02 -0.14 0.38 0.24 0.13 -0.10 0.21 15 1 0.01 -0.02 -0.01 -0.15 0.39 0.24 0.13 0.14 -0.17 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.13 -0.06 0.01 18 1 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.13 -0.07 -0.00 19 6 -0.11 -0.04 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 20 6 0.07 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 6 -0.14 -0.04 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 0.07 0.03 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 23 6 -0.14 -0.05 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.07 0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 25 1 0.50 0.16 -0.04 0.06 0.02 -0.01 -0.02 -0.01 0.00 26 1 0.16 0.05 -0.01 0.04 0.01 -0.00 -0.06 -0.01 0.01 27 1 0.54 0.18 -0.05 0.07 0.02 -0.00 -0.05 -0.02 0.00 28 1 0.16 0.05 -0.02 0.03 0.01 -0.00 -0.06 -0.01 0.01 29 1 0.49 0.16 -0.05 0.05 0.02 -0.00 -0.02 -0.01 0.00 30 17 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 32 33 A A A Frequencies -- 778.6417 789.4124 796.0883 Red. masses -- 1.8491 7.4263 1.7162 Frc consts -- 0.6605 2.7266 0.6408 IR Inten -- 21.4550 0.1517 11.9630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.08 0.05 0.02 -0.06 -0.04 2 6 -0.00 0.00 0.00 0.02 -0.07 -0.04 0.02 -0.06 -0.04 3 6 0.00 0.01 -0.01 -0.02 0.05 0.03 0.01 -0.03 -0.02 4 6 0.00 0.00 -0.00 0.10 -0.29 -0.18 -0.02 0.06 0.04 5 6 0.00 -0.00 -0.00 -0.10 0.28 0.17 -0.03 0.07 0.05 6 6 0.00 -0.00 0.01 0.02 -0.04 -0.03 0.01 -0.03 -0.02 7 1 0.01 -0.01 0.00 0.14 -0.39 -0.25 -0.09 0.25 0.15 8 6 -0.01 0.00 0.00 0.11 -0.31 -0.19 0.04 -0.10 -0.06 9 8 0.00 -0.00 0.00 -0.03 0.08 0.05 -0.01 0.02 0.01 10 7 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.05 0.03 11 6 -0.00 -0.00 -0.00 -0.11 0.31 0.20 0.03 -0.09 -0.06 12 8 0.00 0.00 -0.00 0.03 -0.08 -0.05 -0.01 0.02 0.01 13 1 0.01 -0.01 -0.01 -0.13 0.34 0.21 -0.09 0.26 0.16 14 1 0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.18 0.49 0.31 15 1 0.01 -0.01 -0.01 0.03 -0.07 -0.04 -0.18 0.49 0.30 16 6 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.04 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 18 1 -0.04 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.19 0.07 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 20 6 -0.09 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.12 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.10 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.11 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 26 1 0.53 0.19 -0.04 0.01 -0.00 -0.00 0.01 0.00 -0.00 27 1 0.48 0.15 -0.04 0.01 0.01 -0.00 0.01 0.00 -0.00 28 1 0.52 0.19 -0.04 0.02 0.00 -0.00 0.01 0.00 -0.00 29 1 0.09 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 30 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 829.0073 847.6104 855.1584 Red. masses -- 4.6808 7.5931 1.2678 Frc consts -- 1.8954 3.2141 0.5463 IR Inten -- 27.6248 17.1630 1.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.25 0.01 -0.17 -0.01 0.00 -0.01 2 6 -0.02 -0.01 0.00 0.26 0.13 -0.06 0.01 0.00 -0.00 3 6 -0.00 0.00 -0.01 0.09 -0.04 0.11 0.00 -0.00 0.00 4 6 -0.00 0.01 -0.00 -0.03 -0.05 0.06 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.02 -0.03 0.06 0.00 0.00 0.00 6 6 0.01 0.00 -0.00 -0.10 -0.07 0.06 -0.00 -0.00 0.00 7 1 -0.01 0.00 -0.00 0.11 -0.03 0.10 0.00 -0.00 0.00 8 6 -0.02 -0.00 -0.00 0.32 0.05 0.09 0.01 -0.00 0.00 9 8 0.00 -0.01 0.01 -0.05 0.08 -0.15 -0.00 0.00 -0.00 10 7 -0.00 0.00 -0.01 0.00 -0.12 0.20 0.00 -0.00 0.01 11 6 0.01 0.00 0.00 -0.32 -0.09 -0.03 -0.01 -0.00 0.00 12 8 -0.00 -0.00 0.01 0.06 0.10 -0.12 0.00 0.00 -0.00 13 1 0.01 0.00 -0.01 -0.12 -0.08 0.07 -0.00 -0.00 0.00 14 1 -0.02 -0.01 -0.01 0.35 0.06 0.12 0.01 0.00 0.01 15 1 0.02 0.01 0.00 -0.36 -0.12 -0.02 -0.01 -0.00 -0.00 16 6 -0.09 0.27 0.10 -0.02 0.03 -0.00 -0.00 0.00 0.00 17 1 -0.12 0.29 0.13 -0.18 -0.05 -0.01 0.04 0.01 -0.01 18 1 -0.14 0.31 0.10 0.09 0.10 -0.00 -0.05 -0.00 -0.00 19 6 0.03 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 -0.19 -0.02 -0.01 -0.02 0.08 0.03 -0.01 21 6 -0.00 -0.06 -0.26 -0.01 -0.01 -0.02 0.06 0.02 -0.01 22 6 -0.05 0.14 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.08 -0.20 0.16 0.02 -0.01 0.01 -0.06 -0.02 0.01 24 6 0.05 -0.12 0.14 0.02 -0.01 0.01 -0.08 -0.03 0.01 25 1 0.00 -0.07 0.14 -0.12 -0.05 0.02 0.51 0.16 -0.04 26 1 0.16 -0.38 -0.07 -0.06 -0.06 0.00 0.43 0.14 -0.03 27 1 0.01 0.15 0.05 0.02 0.02 -0.00 -0.02 -0.01 0.01 28 1 0.14 -0.33 -0.22 0.11 0.00 -0.03 -0.45 -0.15 0.04 29 1 -0.03 0.03 -0.14 0.10 0.03 -0.03 -0.48 -0.16 0.05 30 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 904.4017 933.2365 954.8541 Red. masses -- 1.3197 1.3979 1.1458 Frc consts -- 0.6360 0.7173 0.6155 IR Inten -- 0.0005 3.4999 14.9786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 0.00 -0.00 0.00 0.01 0.00 0.00 2 6 0.02 -0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 3 6 0.03 -0.08 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 6 6 -0.03 0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.17 -0.48 -0.30 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 9 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 12 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.18 0.49 0.30 0.00 0.00 -0.00 -0.00 0.01 -0.00 14 1 -0.11 0.29 0.18 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 15 1 0.11 -0.30 -0.19 0.00 0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.02 -0.08 17 1 0.00 0.00 -0.00 0.04 0.00 -0.01 -0.51 0.06 0.25 18 1 -0.00 0.00 0.00 0.04 0.04 -0.00 0.77 -0.08 0.02 19 6 -0.00 0.00 0.00 -0.06 -0.02 0.01 -0.00 0.01 -0.02 20 6 -0.00 0.00 -0.00 0.09 0.03 -0.01 -0.00 -0.02 0.03 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 22 6 -0.00 -0.00 0.00 -0.09 -0.04 0.01 -0.00 0.01 -0.01 23 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.03 0.01 24 6 0.00 0.00 -0.00 0.10 0.03 -0.01 0.01 -0.01 0.03 25 1 -0.00 -0.00 -0.00 -0.53 -0.17 0.04 -0.04 -0.03 0.04 26 1 -0.00 -0.00 0.00 0.10 0.04 -0.01 0.13 -0.01 -0.04 27 1 0.00 -0.00 0.00 0.55 0.18 -0.04 -0.02 0.02 -0.06 28 1 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.13 0.02 0.02 29 1 0.00 0.00 -0.00 -0.51 -0.16 0.06 0.07 0.01 0.03 30 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 40 41 42 A A A Frequencies -- 961.1375 975.5081 1000.6167 Red. masses -- 1.3865 1.3620 1.2796 Frc consts -- 0.7546 0.7637 0.7548 IR Inten -- 1.2101 1.3738 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 -0.00 0.00 -0.00 0.03 -0.08 -0.05 2 6 -0.02 0.06 0.04 0.00 0.00 -0.00 -0.03 0.08 0.05 3 6 0.03 -0.08 -0.05 -0.00 -0.00 0.00 0.02 -0.04 -0.03 4 6 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.03 -0.09 -0.05 -0.00 -0.00 0.00 -0.02 0.05 0.03 7 1 -0.17 0.47 0.29 -0.00 0.00 0.00 0.11 -0.31 -0.19 8 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.17 0.46 0.29 -0.00 -0.00 0.00 -0.11 0.30 0.18 14 1 0.12 -0.32 -0.20 0.00 0.00 0.00 0.18 -0.48 -0.30 15 1 0.11 -0.30 -0.19 -0.00 -0.00 -0.00 -0.18 0.48 0.30 16 6 0.00 -0.00 0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 17 1 0.01 -0.00 -0.00 0.09 -0.06 -0.08 0.00 0.00 0.00 18 1 -0.01 0.00 -0.00 -0.15 0.07 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.08 -0.03 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 0.08 0.03 -0.01 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.09 -0.02 0.01 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.07 0.03 -0.02 0.00 0.00 0.00 25 1 0.00 0.00 -0.00 -0.40 -0.12 0.02 -0.00 -0.00 0.00 26 1 -0.00 -0.00 0.00 0.50 0.18 -0.03 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.05 -0.02 0.03 -0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 -0.46 -0.17 0.04 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.44 0.14 -0.06 0.00 0.00 0.00 30 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1003.7838 1005.0270 1016.3083 Red. masses -- 1.2666 1.2672 6.1316 Frc consts -- 0.7519 0.7541 3.7314 IR Inten -- 12.5520 1.9287 0.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 16 6 0.01 -0.03 0.08 0.00 -0.02 0.05 0.00 -0.01 -0.01 17 1 -0.11 -0.39 -0.24 -0.10 -0.26 -0.15 0.08 0.07 0.03 18 1 0.32 0.59 0.01 0.18 0.35 0.00 0.01 -0.01 -0.01 19 6 0.02 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 20 6 0.01 0.04 -0.05 -0.03 0.00 -0.02 -0.12 0.27 -0.26 21 6 -0.04 -0.03 -0.02 0.06 0.01 -0.02 0.01 0.01 0.06 22 6 0.05 0.00 0.02 -0.07 -0.02 0.02 0.10 -0.34 -0.13 23 6 -0.04 0.02 -0.01 0.06 0.04 -0.01 -0.01 0.04 -0.04 24 6 -0.00 0.01 -0.04 -0.03 -0.01 -0.03 0.01 0.06 0.39 25 1 -0.07 -0.03 -0.03 0.21 0.06 -0.05 0.04 0.02 0.42 26 1 0.20 0.15 0.03 -0.42 -0.09 0.06 -0.03 0.00 -0.05 27 1 -0.27 -0.14 0.13 0.47 0.14 0.03 0.14 -0.34 -0.14 28 1 0.31 0.00 -0.04 -0.39 -0.19 0.03 -0.06 -0.03 0.06 29 1 -0.17 -0.01 -0.03 0.20 0.08 -0.05 -0.03 0.28 -0.31 30 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1034.8116 1054.9062 1065.1085 Red. masses -- 2.2527 2.1910 1.1106 Frc consts -- 1.4213 1.4365 0.7424 IR Inten -- 16.1448 1.3749 184.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.13 -0.00 0.00 -0.00 -0.01 0.00 -0.01 2 6 -0.15 -0.10 0.07 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.09 -0.03 0.10 0.00 -0.00 0.00 0.01 -0.00 0.01 4 6 0.03 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.02 5 6 0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.10 0.07 -0.06 0.00 -0.00 0.00 0.01 -0.01 0.02 7 1 0.56 0.19 0.02 0.00 0.00 0.00 0.07 0.01 0.03 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 9 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 10 7 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 13 1 0.56 0.08 0.20 0.00 0.00 0.00 0.09 0.02 0.02 14 1 -0.09 -0.17 0.21 0.00 -0.00 0.00 0.01 -0.00 0.02 15 1 -0.06 0.13 -0.24 -0.00 0.00 -0.00 -0.00 0.02 -0.03 16 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.03 -0.02 -0.01 17 1 -0.10 -0.06 -0.00 0.01 0.05 0.02 0.76 0.37 -0.02 18 1 -0.04 -0.01 -0.00 -0.00 0.02 0.01 0.47 0.19 0.01 19 6 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.02 0.01 -0.01 20 6 0.00 0.00 -0.00 0.00 -0.02 -0.08 -0.00 -0.01 0.01 21 6 -0.00 -0.00 -0.00 0.03 -0.04 0.18 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.04 0.13 0.05 -0.00 0.01 -0.00 23 6 -0.00 0.00 -0.00 -0.04 0.07 -0.17 0.00 -0.01 0.01 24 6 -0.00 0.00 -0.00 0.03 -0.07 0.05 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.13 -0.39 0.11 0.02 0.02 -0.00 26 1 0.00 0.00 0.00 0.02 -0.17 -0.48 -0.01 -0.01 0.00 27 1 -0.00 -0.00 0.00 -0.04 0.15 0.06 0.00 0.01 -0.02 28 1 0.01 -0.00 -0.00 0.17 -0.41 0.26 -0.02 0.02 -0.00 29 1 -0.01 0.00 -0.00 0.03 -0.24 -0.33 0.04 0.00 0.00 30 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 49 50 51 A A A Frequencies -- 1094.9751 1122.6166 1158.0668 Red. masses -- 3.0020 1.4553 2.2717 Frc consts -- 2.1207 1.0806 1.7950 IR Inten -- 3.1151 9.0391 56.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.08 -0.00 -0.00 0.00 0.10 0.03 0.01 2 6 0.04 0.06 -0.07 0.00 -0.00 0.00 -0.09 -0.01 -0.04 3 6 0.01 -0.11 0.18 -0.00 0.00 -0.00 0.08 0.03 0.01 4 6 -0.09 0.05 -0.13 -0.00 -0.00 -0.00 0.09 -0.01 0.07 5 6 0.11 0.10 -0.10 0.00 0.00 0.00 -0.13 -0.08 0.05 6 6 -0.03 -0.12 0.17 0.00 0.00 -0.00 -0.08 -0.02 -0.01 7 1 -0.35 -0.20 0.11 0.01 0.00 0.00 -0.37 -0.09 -0.07 8 6 -0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.03 9 8 -0.02 -0.03 0.04 -0.00 -0.00 0.00 0.02 0.04 -0.05 10 7 -0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.08 0.13 11 6 0.05 0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 12 8 0.01 -0.02 0.04 0.00 -0.00 0.00 -0.01 0.03 -0.05 13 1 0.30 -0.04 0.25 -0.01 -0.00 -0.00 0.49 0.12 0.09 14 1 -0.14 0.21 -0.41 0.01 -0.01 0.01 -0.28 0.14 -0.39 15 1 0.18 0.28 -0.34 -0.01 -0.01 0.01 0.30 0.25 -0.23 16 6 0.01 0.00 0.00 -0.01 0.02 -0.05 -0.01 -0.00 -0.01 17 1 -0.14 -0.08 0.00 -0.00 0.16 0.10 0.13 0.08 0.00 18 1 -0.04 -0.01 0.00 0.03 -0.19 -0.01 -0.00 -0.01 -0.01 19 6 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.03 0.09 0.01 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.07 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.01 -0.02 0.07 -0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.02 0.06 -0.03 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.02 -0.08 -0.06 0.00 -0.00 -0.00 25 1 0.00 -0.01 -0.00 0.15 -0.48 0.01 0.01 -0.03 0.00 26 1 -0.00 0.01 0.01 -0.06 0.20 0.14 -0.00 0.01 0.01 27 1 0.00 -0.01 0.02 0.09 -0.16 0.49 0.00 -0.00 0.01 28 1 0.00 -0.01 -0.00 0.06 -0.23 -0.04 0.00 -0.01 -0.00 29 1 -0.01 0.01 0.01 -0.07 0.37 0.32 -0.00 0.01 0.01 30 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1159.5454 1188.7765 1189.8619 Red. masses -- 2.2194 1.0983 1.3598 Frc consts -- 1.7581 0.9144 1.1343 IR Inten -- 1.3850 0.1446 6.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.03 0.00 0.00 -0.00 0.05 0.05 -0.05 2 6 0.06 0.03 -0.01 0.00 -0.00 0.00 0.04 -0.03 0.07 3 6 -0.01 0.03 -0.06 -0.00 0.00 -0.00 -0.02 0.00 -0.02 4 6 -0.16 0.02 -0.12 -0.00 -0.00 -0.00 -0.06 0.01 -0.04 5 6 -0.15 -0.08 0.05 -0.00 -0.00 0.00 -0.06 -0.03 0.02 6 6 -0.00 -0.04 0.06 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 7 1 0.59 0.10 0.19 -0.01 -0.00 -0.00 -0.12 -0.04 -0.01 8 6 -0.02 0.00 -0.02 0.00 0.00 -0.00 -0.02 0.00 -0.01 9 8 0.03 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 10 7 0.11 0.03 0.01 0.00 0.00 -0.00 0.04 0.01 0.01 11 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 12 8 0.02 -0.01 0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 13 1 0.52 0.16 0.04 -0.00 0.00 -0.00 -0.11 -0.01 -0.04 14 1 -0.03 0.11 -0.20 0.01 -0.01 0.02 0.30 -0.24 0.56 15 1 -0.11 -0.18 0.23 0.02 0.02 -0.02 0.35 0.40 -0.43 16 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.15 -0.07 0.01 -0.00 0.00 0.00 -0.04 -0.02 0.00 18 1 -0.12 -0.05 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.01 -0.02 0.06 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 0.01 -0.03 -0.04 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 25 1 -0.01 0.02 -0.00 -0.06 0.16 -0.03 -0.00 0.01 -0.00 26 1 0.00 -0.00 -0.01 0.07 -0.31 -0.38 -0.00 0.01 0.01 27 1 -0.00 -0.00 0.00 0.12 -0.20 0.63 -0.01 0.01 -0.04 28 1 0.00 -0.00 0.00 -0.15 0.45 -0.08 0.01 -0.04 0.01 29 1 -0.01 0.01 0.01 0.02 -0.10 -0.12 -0.00 0.02 0.02 30 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1208.8201 1221.7791 1261.2608 Red. masses -- 1.1392 4.1493 3.0635 Frc consts -- 0.9808 3.6493 2.8713 IR Inten -- 7.1964 242.9766 114.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.03 -0.01 0.03 0.01 -0.00 0.01 3 6 0.00 0.00 0.00 -0.05 -0.04 0.04 -0.01 0.00 -0.01 4 6 0.01 -0.00 0.01 -0.02 0.05 -0.08 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.05 -0.07 -0.01 -0.01 0.01 6 6 -0.00 0.00 -0.00 0.04 -0.02 0.06 -0.01 -0.00 -0.00 7 1 -0.03 -0.00 -0.01 0.55 0.10 0.16 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.16 0.02 -0.13 0.03 0.00 0.02 9 8 -0.00 -0.00 0.00 0.02 0.04 -0.05 -0.00 -0.00 -0.00 10 7 0.00 0.01 -0.01 -0.03 -0.19 0.29 -0.02 0.00 -0.02 11 6 -0.01 -0.01 0.00 0.19 0.11 -0.06 0.02 0.01 -0.00 12 8 0.00 -0.00 0.00 -0.02 0.03 -0.05 -0.00 -0.00 0.00 13 1 0.02 0.00 0.00 -0.53 -0.16 -0.06 0.05 0.01 0.00 14 1 -0.01 0.01 -0.02 0.07 -0.04 0.10 0.01 -0.00 0.01 15 1 -0.00 -0.00 0.00 -0.06 -0.06 0.06 0.01 0.00 -0.00 16 6 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.14 -0.05 17 1 -0.01 0.02 0.02 0.18 0.10 -0.00 0.12 -0.28 -0.22 18 1 -0.00 0.03 0.00 0.00 0.00 -0.01 0.14 -0.34 -0.03 19 6 0.01 -0.03 -0.01 -0.00 0.01 -0.00 -0.10 0.32 0.12 20 6 -0.01 0.03 0.04 -0.00 0.01 0.01 -0.01 0.06 0.04 21 6 0.02 -0.04 0.01 0.00 -0.01 -0.00 0.01 -0.05 -0.09 22 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 -0.02 -0.04 0.00 -0.01 -0.00 0.03 -0.09 0.03 24 6 -0.02 0.05 -0.01 -0.00 0.00 -0.00 -0.02 0.07 0.01 25 1 -0.17 0.49 -0.10 -0.01 0.04 -0.01 0.09 -0.26 0.08 26 1 0.06 -0.28 -0.34 0.01 -0.06 -0.06 0.09 -0.33 -0.24 27 1 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 28 1 0.15 -0.44 0.09 0.02 -0.07 0.01 0.13 -0.40 -0.03 29 1 -0.06 0.34 0.41 -0.02 0.04 0.05 0.02 -0.17 -0.25 30 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1304.9327 1309.5441 1355.3916 Red. masses -- 4.2184 2.1490 4.9421 Frc consts -- 4.2323 2.1714 5.3493 IR Inten -- 510.9482 162.0130 0.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.05 0.00 0.02 0.00 0.00 -0.00 2 6 0.07 0.00 0.04 -0.01 -0.03 0.05 0.00 -0.00 0.00 3 6 -0.12 -0.00 -0.06 0.02 -0.01 0.03 -0.00 -0.00 -0.00 4 6 -0.12 -0.01 -0.05 0.09 0.08 -0.07 0.00 0.00 -0.00 5 6 0.04 -0.07 0.14 -0.11 -0.01 -0.05 0.00 -0.00 0.00 6 6 -0.03 0.00 -0.02 -0.09 -0.04 0.01 -0.00 -0.00 -0.00 7 1 -0.30 -0.06 -0.08 0.59 0.12 0.16 -0.00 -0.00 -0.00 8 6 0.19 0.02 0.09 0.16 0.01 0.08 0.00 0.00 -0.00 9 8 -0.02 0.01 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.00 10 7 -0.24 -0.07 -0.03 -0.10 0.01 -0.07 -0.00 -0.01 0.01 11 6 0.27 0.11 -0.02 0.03 0.01 0.00 0.00 0.00 -0.00 12 8 -0.04 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 13 1 0.61 0.17 0.08 -0.47 -0.13 -0.07 0.01 0.00 0.00 14 1 0.16 -0.07 0.21 -0.19 0.11 -0.30 0.00 -0.00 0.00 15 1 -0.17 -0.17 0.18 0.22 0.20 -0.19 -0.00 -0.00 0.00 16 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.06 17 1 0.10 0.11 0.04 0.02 0.03 0.01 -0.02 0.21 0.14 18 1 0.09 0.12 0.00 0.04 0.04 0.00 0.06 -0.27 -0.00 19 6 0.02 -0.03 -0.02 0.01 -0.01 -0.00 0.06 -0.11 0.31 20 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.11 -0.16 21 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.08 0.23 -0.06 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.06 0.19 23 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.15 -0.20 24 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.17 -0.05 25 1 -0.02 0.05 -0.02 -0.01 0.02 -0.01 -0.08 0.22 -0.05 26 1 -0.01 0.03 0.01 -0.00 0.01 0.01 -0.07 0.30 0.33 27 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 -0.09 28 1 -0.01 0.04 0.01 -0.00 0.01 0.00 0.14 -0.40 0.06 29 1 -0.00 0.04 0.05 -0.00 0.01 0.02 0.03 -0.13 -0.18 30 17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1370.1483 1397.7880 1487.2899 Red. masses -- 1.4215 6.7129 1.2009 Frc consts -- 1.5723 7.7276 1.5651 IR Inten -- 2.9346 137.6406 16.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.11 0.18 -0.23 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.08 -0.14 0.27 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.23 -0.05 -0.05 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.24 0.14 -0.08 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.22 -0.03 0.18 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.22 -0.06 -0.04 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.06 0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.14 -0.01 -0.07 0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 0.05 0.01 0.01 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.14 -0.05 0.01 -0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.07 0.02 0.01 0.01 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.26 0.14 -0.37 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.30 -0.28 0.27 0.00 -0.00 0.00 16 6 -0.00 0.01 -0.02 0.01 0.00 0.00 0.04 -0.11 -0.04 17 1 -0.01 0.06 0.03 -0.02 -0.03 -0.01 -0.17 0.35 0.58 18 1 0.02 -0.08 -0.00 -0.03 -0.03 0.00 -0.27 0.60 -0.19 19 6 0.01 -0.02 0.05 -0.00 0.00 -0.00 -0.01 0.03 -0.00 20 6 -0.02 0.08 0.07 -0.00 0.00 0.00 0.00 0.00 0.02 21 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 22 6 -0.02 0.03 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 23 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 24 6 0.03 -0.10 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 25 1 -0.17 0.51 -0.12 0.00 -0.02 0.00 0.03 -0.08 0.02 26 1 -0.05 0.22 0.24 0.00 -0.01 -0.00 0.01 -0.02 0.00 27 1 0.06 -0.11 0.33 -0.00 -0.00 -0.00 0.01 -0.02 0.05 28 1 0.10 -0.30 0.04 0.00 -0.00 -0.00 0.03 -0.08 0.01 29 1 0.06 -0.34 -0.44 -0.00 -0.01 -0.01 0.01 -0.05 -0.04 30 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1501.1025 1502.1464 1503.1291 Red. masses -- 2.2406 2.3302 2.5094 Frc consts -- 2.9747 3.0980 3.3405 IR Inten -- 14.9456 1.3488 5.3798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.15 0.09 -0.05 0.01 -0.05 0.09 2 6 0.01 -0.00 0.01 -0.12 0.04 -0.14 0.07 0.05 -0.03 3 6 0.00 0.00 -0.00 -0.03 -0.06 0.08 -0.15 -0.02 -0.05 4 6 -0.01 -0.00 -0.00 0.11 0.04 0.00 0.03 -0.08 0.16 5 6 0.00 -0.00 0.00 -0.08 0.03 -0.09 0.09 0.10 -0.11 6 6 0.00 0.00 -0.00 -0.04 -0.06 0.08 -0.15 -0.03 -0.05 7 1 -0.00 0.00 -0.01 0.06 -0.05 0.11 0.55 0.14 0.10 8 6 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.00 0.00 -0.01 9 8 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 10 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.01 -0.00 0.01 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 13 1 -0.01 0.00 -0.01 0.14 -0.03 0.13 0.54 0.14 0.09 14 1 -0.01 0.01 -0.03 0.24 -0.28 0.59 0.16 -0.00 0.10 15 1 0.01 0.02 -0.02 -0.21 -0.34 0.43 0.27 0.23 -0.21 16 6 0.00 0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.04 -0.16 -0.16 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 18 1 0.01 0.03 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 19 6 -0.03 0.05 -0.16 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 0.04 -0.10 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 21 6 -0.04 0.13 0.06 -0.00 0.01 0.00 -0.00 -0.00 -0.00 22 6 -0.02 0.04 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.04 -0.13 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 24 6 -0.02 0.07 0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.07 -0.18 0.15 0.00 -0.01 0.01 0.00 -0.00 -0.00 26 1 -0.03 0.18 0.36 -0.00 0.01 0.02 0.00 -0.00 -0.00 27 1 0.11 -0.19 0.58 0.01 -0.01 0.03 -0.00 0.00 -0.00 28 1 0.13 -0.34 0.16 0.01 -0.02 0.01 -0.00 0.00 -0.00 29 1 0.00 0.06 0.25 -0.00 0.00 0.01 -0.00 -0.00 -0.00 30 17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1544.7323 1636.1612 1649.2181 Red. masses -- 2.2679 5.4399 7.0803 Frc consts -- 3.1885 8.5801 11.3463 IR Inten -- 0.1094 2.6363 291.9760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.16 -0.07 0.02 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.15 0.00 0.09 3 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.32 -0.09 -0.05 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.26 0.10 -0.01 5 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.26 -0.03 -0.11 6 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.33 0.07 0.09 7 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.42 -0.11 -0.07 8 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.10 0.11 -0.12 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.07 0.08 10 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.06 -0.14 12 8 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 0.09 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.41 0.09 0.10 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 0.11 -0.16 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.10 -0.17 16 6 0.02 -0.05 -0.02 0.01 -0.01 0.03 -0.00 0.00 -0.00 17 1 -0.01 0.00 0.06 0.02 -0.11 -0.08 -0.01 -0.01 -0.01 18 1 -0.02 0.04 -0.04 -0.03 0.11 0.01 0.01 -0.02 0.00 19 6 -0.04 0.14 0.05 -0.05 0.09 -0.28 0.00 -0.01 0.01 20 6 -0.00 -0.03 -0.11 0.01 0.04 0.21 -0.00 0.00 -0.01 21 6 0.05 -0.14 0.06 -0.05 0.11 -0.17 0.00 -0.01 0.01 22 6 -0.03 0.09 0.03 0.06 -0.11 0.34 -0.00 0.01 -0.01 23 6 0.01 -0.07 -0.14 -0.02 0.00 -0.21 0.00 -0.00 0.01 24 6 0.03 -0.09 0.07 0.06 -0.15 0.14 -0.00 0.01 -0.00 25 1 -0.14 0.42 -0.01 -0.09 0.29 0.07 0.01 -0.01 -0.00 26 1 -0.08 0.33 0.34 -0.07 0.24 0.03 0.00 -0.01 0.00 27 1 -0.03 0.11 0.05 -0.09 0.15 -0.48 0.00 -0.00 0.02 28 1 -0.15 0.45 -0.04 0.05 -0.19 -0.13 -0.00 0.01 0.00 29 1 -0.08 0.33 0.30 0.07 -0.26 -0.14 -0.01 0.01 0.01 30 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1656.5454 1660.5379 1683.3114 Red. masses -- 5.4729 7.1991 11.6053 Frc consts -- 8.8487 11.6957 19.3747 IR Inten -- 14.7873 15.9020 1147.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.18 0.24 -0.07 -0.02 -0.01 2 6 -0.00 0.00 -0.00 -0.05 0.15 -0.27 0.07 0.00 0.04 3 6 0.00 0.00 0.00 -0.09 -0.11 0.13 -0.18 -0.06 -0.01 4 6 -0.00 -0.00 -0.00 0.16 0.22 -0.26 0.15 0.09 -0.05 5 6 0.00 -0.00 0.00 0.12 -0.15 0.32 -0.14 0.04 -0.14 6 6 -0.00 -0.00 -0.00 -0.06 0.08 -0.16 0.18 0.02 0.08 7 1 0.00 0.00 -0.00 0.09 0.12 -0.14 -0.20 -0.08 0.01 8 6 0.00 0.00 -0.00 -0.06 -0.03 0.02 -0.19 -0.32 0.41 9 8 -0.00 -0.00 0.00 0.03 0.03 -0.03 0.12 0.19 -0.24 10 7 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.04 -0.06 11 6 0.00 -0.00 0.00 -0.05 -0.00 -0.03 0.13 -0.21 0.41 12 8 -0.00 0.00 -0.00 0.02 -0.01 0.03 -0.08 0.13 -0.25 13 1 -0.01 -0.00 -0.00 0.09 -0.08 0.18 0.20 0.02 0.08 14 1 0.00 -0.00 0.00 0.26 -0.10 0.31 0.04 0.04 -0.03 15 1 0.00 -0.00 0.00 0.29 0.23 -0.20 -0.06 -0.00 -0.03 16 6 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 17 1 -0.00 0.01 -0.02 0.00 0.00 0.01 0.04 0.04 0.03 18 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.04 -0.00 19 6 0.06 -0.19 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.06 0.24 0.18 -0.00 -0.00 0.00 -0.00 0.00 0.01 21 6 0.09 -0.27 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 22 6 -0.04 0.12 0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 23 6 0.06 -0.23 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 24 6 -0.09 0.29 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.13 -0.36 0.15 -0.00 0.00 0.00 -0.01 0.00 0.00 26 1 -0.02 0.14 0.30 -0.00 0.00 -0.00 -0.00 0.01 0.00 27 1 -0.04 0.14 0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 28 1 -0.11 0.28 -0.14 0.00 -0.00 -0.00 0.00 -0.01 -0.01 29 1 0.03 -0.20 -0.37 0.00 -0.00 -0.00 0.02 -0.02 -0.03 30 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 1764.6424 3187.7757 3188.0310 Red. masses -- 12.6451 1.0858 1.0854 Frc consts -- 23.1999 6.5010 6.4998 IR Inten -- 36.3276 0.0231 2.4361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.04 -0.00 0.03 -0.00 0.00 -0.00 2 6 -0.00 0.01 -0.02 -0.05 -0.02 0.01 0.00 0.00 -0.00 3 6 0.00 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.00 0.00 4 6 -0.01 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.05 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.00 7 1 -0.03 0.01 -0.04 -0.01 -0.18 0.29 -0.00 -0.00 0.00 8 6 0.16 0.32 -0.43 -0.00 0.00 -0.00 0.00 0.00 0.00 9 8 -0.11 -0.18 0.23 0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.13 -0.30 0.55 0.00 0.00 -0.00 0.00 0.00 -0.00 12 8 -0.10 0.16 -0.32 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.02 -0.03 0.03 -0.02 -0.17 0.26 0.00 0.00 -0.00 14 1 0.03 -0.01 0.04 0.53 0.29 -0.15 -0.00 -0.00 0.00 15 1 0.03 0.03 -0.03 -0.51 0.04 -0.36 0.00 -0.00 0.00 16 6 0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.08 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.05 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 19 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 23 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 25 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.08 -0.43 26 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.16 -0.39 0.35 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.14 0.48 0.18 28 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.08 -0.42 29 1 -0.01 0.01 0.01 0.00 -0.00 0.00 0.05 -0.12 0.11 30 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3193.7252 3196.7066 3201.5812 Red. masses -- 1.0878 1.0889 1.0914 Frc consts -- 6.5373 6.5559 6.5913 IR Inten -- 1.5299 5.5237 27.8687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.03 0.04 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 -0.03 -0.32 0.50 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.03 0.29 -0.45 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.38 -0.21 0.11 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.32 0.03 -0.23 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.03 0.03 21 6 0.00 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 22 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.04 -0.01 23 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.01 24 6 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.04 25 1 0.01 0.11 0.59 -0.00 -0.00 -0.00 0.01 0.10 0.51 26 1 -0.09 0.23 -0.21 0.00 -0.00 0.00 0.08 -0.21 0.18 27 1 -0.07 0.23 0.09 0.00 -0.00 -0.00 -0.15 0.50 0.19 28 1 -0.01 -0.11 -0.56 0.00 0.00 0.00 0.01 0.06 0.32 29 1 0.11 -0.25 0.23 -0.00 0.00 -0.00 -0.15 0.34 -0.31 30 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3204.4372 3208.6390 3212.2310 Red. masses -- 1.0932 1.0945 1.0969 Frc consts -- 6.6139 6.6391 6.6684 IR Inten -- 46.8942 48.0096 55.0490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.04 0.00 -0.03 2 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.02 0.01 3 6 0.00 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.02 0.03 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.02 -0.03 7 1 -0.03 -0.33 0.51 0.00 0.00 -0.00 -0.02 -0.22 0.34 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.03 -0.35 0.54 -0.00 -0.00 0.00 0.02 0.24 -0.37 14 1 -0.25 -0.13 0.07 -0.00 -0.00 0.00 0.48 0.26 -0.14 15 1 0.29 -0.02 0.21 -0.00 0.00 -0.00 0.45 -0.04 0.33 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.02 -0.04 0.04 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 23 6 0.00 -0.00 0.00 0.01 -0.04 0.03 -0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.00 25 1 0.00 0.00 0.00 -0.01 -0.07 -0.33 0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 -0.16 0.39 -0.36 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.06 0.22 0.09 0.00 -0.01 -0.00 28 1 0.00 0.00 0.00 -0.01 -0.06 -0.32 -0.00 -0.00 -0.01 29 1 -0.00 0.00 -0.00 -0.19 0.45 -0.41 -0.00 0.01 -0.01 30 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3215.9540 3267.5577 3387.7045 Red. masses -- 1.0979 1.0541 1.1252 Frc consts -- 6.6901 6.6313 7.6086 IR Inten -- 22.5990 10.3815 7.5020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.03 -0.06 -0.02 -0.01 0.03 -0.10 17 1 -0.01 0.01 -0.01 -0.25 0.50 -0.46 0.25 -0.47 0.43 18 1 -0.00 0.00 0.02 -0.07 0.11 0.68 -0.08 0.12 0.71 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.05 -0.23 0.00 0.00 0.02 0.00 -0.00 0.00 26 1 -0.13 0.31 -0.29 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.14 0.47 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 0.10 0.51 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 29 1 0.14 -0.32 0.28 -0.01 0.01 -0.01 0.00 -0.00 0.00 30 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 17 and mass 34.96885 Molecular mass: 272.04783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3206.774057 9451.101080 10196.897725 X 0.999899 -0.014216 0.000181 Y 0.014217 0.999887 -0.004940 Z -0.000110 0.004942 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02701 0.00916 0.00849 Rotational constants (GHZ): 0.56279 0.19096 0.17699 1 imaginary frequencies ignored. Zero-point vibrational energy 585414.0 (Joules/Mol) 139.91731 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.31 32.25 60.64 79.27 101.17 (Kelvin) 149.64 181.05 196.25 221.71 257.38 289.51 349.80 385.79 509.18 560.45 596.99 603.86 675.31 743.18 768.44 776.66 813.98 911.20 954.21 982.35 1000.38 1010.33 1034.04 1087.27 1120.29 1135.79 1145.39 1192.76 1219.52 1230.38 1301.23 1342.72 1373.82 1382.86 1403.54 1439.66 1444.22 1446.01 1462.24 1488.86 1517.77 1532.45 1575.42 1615.19 1666.20 1668.33 1710.38 1711.95 1739.22 1757.87 1814.67 1877.51 1884.14 1950.11 1971.34 2011.11 2139.88 2159.75 2161.25 2162.67 2222.53 2354.07 2372.86 2383.40 2389.14 2421.91 2538.93 4586.50 4586.87 4595.06 4599.35 4606.36 4610.47 4616.52 4621.68 4627.04 4701.29 4874.15 Zero-point correction= 0.222972 (Hartree/Particle) Thermal correction to Energy= 0.239180 Thermal correction to Enthalpy= 0.240124 Thermal correction to Gibbs Free Energy= 0.175398 Sum of electronic and zero-point Energies= -1243.544560 Sum of electronic and thermal Energies= -1243.528352 Sum of electronic and thermal Enthalpies= -1243.527408 Sum of electronic and thermal Free Energies= -1243.592134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.088 60.221 136.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.701 Rotational 0.889 2.981 34.090 Vibrational 148.310 54.260 59.436 Vibration 1 0.593 1.986 7.231 Vibration 2 0.593 1.985 6.408 Vibration 3 0.595 1.980 5.155 Vibration 4 0.596 1.976 4.626 Vibration 5 0.598 1.968 4.144 Vibration 6 0.605 1.946 3.378 Vibration 7 0.611 1.927 3.009 Vibration 8 0.614 1.917 2.854 Vibration 9 0.620 1.898 2.621 Vibration 10 0.629 1.868 2.340 Vibration 11 0.638 1.838 2.122 Vibration 12 0.659 1.774 1.780 Vibration 13 0.673 1.732 1.608 Vibration 14 0.730 1.567 1.149 Vibration 15 0.757 1.493 1.002 Vibration 16 0.778 1.438 0.909 Vibration 17 0.782 1.427 0.893 Vibration 18 0.826 1.318 0.739 Vibration 19 0.872 1.213 0.618 Vibration 20 0.889 1.175 0.578 Vibration 21 0.895 1.162 0.566 Vibration 22 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.210189D-80 -80.677389 -185.766554 Total V=0 0.763333D+22 21.882714 50.386812 Vib (Bot) 0.189380D-95 -95.722666 -220.409584 Vib (Bot) 1 0.139900D+02 1.145819 2.638346 Vib (Bot) 2 0.923905D+01 0.965627 2.223439 Vib (Bot) 3 0.490816D+01 0.690919 1.590899 Vib (Bot) 4 0.375007D+01 0.574039 1.321775 Vib (Bot) 5 0.293286D+01 0.467291 1.075978 Vib (Bot) 6 0.197173D+01 0.294848 0.678913 Vib (Bot) 7 0.162175D+01 0.209984 0.483507 Vib (Bot) 8 0.149215D+01 0.173813 0.400219 Vib (Bot) 9 0.131430D+01 0.118695 0.273305 Vib (Bot) 10 0.112319D+01 0.050454 0.116174 Vib (Bot) 11 0.990480D+00 -0.004154 -0.009565 Vib (Bot) 12 0.805352D+00 -0.094014 -0.216476 Vib (Bot) 13 0.721442D+00 -0.141799 -0.326503 Vib (Bot) 14 0.520016D+00 -0.283983 -0.653895 Vib (Bot) 15 0.461039D+00 -0.336262 -0.774272 Vib (Bot) 16 0.424809D+00 -0.371807 -0.856116 Vib (Bot) 17 0.418459D+00 -0.378347 -0.871177 Vib (Bot) 18 0.359561D+00 -0.444228 -1.022872 Vib (Bot) 19 0.313483D+00 -0.503786 -1.160009 Vib (Bot) 20 0.298297D+00 -0.525352 -1.209667 Vib (Bot) 21 0.293557D+00 -0.532307 -1.225683 Vib (Bot) 22 0.273182D+00 -0.563548 -1.297616 Vib (V=0) 0.687761D+07 6.837438 15.743782 Vib (V=0) 1 0.144990D+02 1.161337 2.674078 Vib (V=0) 2 0.975257D+01 0.989119 2.277531 Vib (V=0) 3 0.543356D+01 0.735085 1.692595 Vib (V=0) 4 0.428326D+01 0.631774 1.454714 Vib (V=0) 5 0.347517D+01 0.540977 1.245645 Vib (V=0) 6 0.253414D+01 0.403831 0.929855 Vib (V=0) 7 0.219708D+01 0.341846 0.787129 Vib (V=0) 8 0.207369D+01 0.316745 0.729332 Vib (V=0) 9 0.190620D+01 0.280168 0.645110 Vib (V=0) 10 0.172945D+01 0.237909 0.547806 Vib (V=0) 11 0.160953D+01 0.206698 0.475941 Vib (V=0) 12 0.144794D+01 0.160751 0.370142 Vib (V=0) 13 0.137777D+01 0.139176 0.320466 Vib (V=0) 14 0.122140D+01 0.086858 0.199997 Vib (V=0) 15 0.118012D+01 0.071925 0.165612 Vib (V=0) 16 0.115610D+01 0.062994 0.145049 Vib (V=0) 17 0.115200D+01 0.061454 0.141502 Vib (V=0) 18 0.111586D+01 0.047610 0.109626 Vib (V=0) 19 0.109015D+01 0.037485 0.086311 Vib (V=0) 20 0.108222D+01 0.034316 0.079015 Vib (V=0) 21 0.107981D+01 0.033346 0.076782 Vib (V=0) 22 0.106976D+01 0.029287 0.067436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176369D+09 8.246422 18.988088 Rotational 0.629296D+07 6.798855 15.654942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000846 0.000003571 0.000000137 2 6 0.000000785 0.000003607 0.000002180 3 6 -0.000002904 0.000008360 0.000001611 4 6 0.000009421 -0.000009933 -0.000001204 5 6 0.000011391 -0.000015991 0.000003910 6 6 -0.000003734 0.000012009 -0.000000031 7 1 -0.000000824 0.000000621 0.000000493 8 6 -0.000024383 0.000014610 0.000009623 9 8 -0.000000094 -0.000005065 0.000001629 10 7 0.000018780 -0.000029745 -0.000019022 11 6 -0.000019274 0.000022536 -0.000007335 12 8 0.000001250 -0.000004894 0.000002876 13 1 0.000000067 0.000000209 0.000000626 14 1 -0.000000098 0.000002998 0.000001279 15 1 -0.000001316 0.000003164 0.000001458 16 6 0.000013842 0.000027348 0.000007185 17 1 -0.000003167 -0.000005542 -0.000003432 18 1 -0.000003825 -0.000006271 -0.000001022 19 6 -0.000006367 0.000001361 0.000005704 20 6 0.000003814 0.000000473 -0.000000992 21 6 0.000001577 -0.000000705 0.000000290 22 6 0.000001470 -0.000003318 -0.000000064 23 6 0.000001444 -0.000001416 -0.000001279 24 6 0.000001825 -0.000000815 -0.000000378 25 1 0.000000724 -0.000002669 -0.000001032 26 1 0.000002399 -0.000002289 -0.000000291 27 1 0.000002965 -0.000001192 0.000000973 28 1 0.000001245 -0.000000102 0.000000389 29 1 0.000000117 -0.000000988 -0.000000145 30 17 -0.000007976 -0.000009933 -0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029745 RMS 0.000008035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019990 RMS 0.000003266 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01927 0.00030 0.00158 0.00392 0.00565 Eigenvalues --- 0.00867 0.01076 0.01232 0.01391 0.01452 Eigenvalues --- 0.01527 0.01603 0.01719 0.01738 0.01748 Eigenvalues --- 0.01929 0.01971 0.02283 0.02333 0.02465 Eigenvalues --- 0.02529 0.02553 0.02669 0.02765 0.02797 Eigenvalues --- 0.02810 0.02830 0.03121 0.03290 0.04102 Eigenvalues --- 0.06311 0.07150 0.08551 0.10675 0.10791 Eigenvalues --- 0.10962 0.11560 0.12066 0.12227 0.12235 Eigenvalues --- 0.12493 0.12512 0.13006 0.15371 0.16088 Eigenvalues --- 0.17907 0.18256 0.18928 0.19344 0.19521 Eigenvalues --- 0.19611 0.19899 0.20537 0.22468 0.25406 Eigenvalues --- 0.27030 0.29133 0.29653 0.32119 0.33267 Eigenvalues --- 0.33863 0.34894 0.35511 0.35912 0.35935 Eigenvalues --- 0.36103 0.36106 0.36218 0.36299 0.36310 Eigenvalues --- 0.36317 0.36513 0.41075 0.41448 0.41795 Eigenvalues --- 0.41955 0.46303 0.46432 0.47012 0.47506 Eigenvalues --- 0.50852 0.51035 0.76139 0.78649 Eigenvectors required to have negative eigenvalues: R23 R16 D58 D57 D55 1 -0.57437 0.55769 0.23761 0.23453 -0.23388 D56 R18 A39 A37 R17 1 -0.23079 0.16427 0.16264 0.16194 0.13023 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314147 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64633 0.00000 0.00000 0.00001 0.00001 2.64634 R2 2.65347 -0.00000 0.00000 -0.00001 -0.00001 2.65346 R3 2.05352 0.00000 0.00000 -0.00000 -0.00000 2.05352 R4 2.65364 -0.00000 0.00000 -0.00001 -0.00001 2.65363 R5 2.05358 -0.00000 0.00000 -0.00000 -0.00000 2.05358 R6 2.62102 0.00000 0.00000 0.00001 0.00001 2.62103 R7 2.05343 -0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.63408 -0.00000 0.00000 -0.00002 -0.00002 2.63406 R9 2.86089 -0.00001 0.00000 -0.00007 -0.00008 2.86082 R10 2.62119 0.00000 0.00000 0.00001 0.00001 2.62120 R11 2.85589 -0.00001 0.00000 -0.00006 -0.00006 2.85583 R12 2.05347 0.00000 0.00000 -0.00000 -0.00000 2.05347 R13 2.33647 -0.00000 0.00000 -0.00001 -0.00001 2.33646 R14 2.59297 -0.00000 0.00000 0.00005 0.00005 2.59302 R15 2.59923 0.00000 0.00000 0.00006 0.00006 2.59929 R16 4.35935 0.00001 0.00000 -0.00006 -0.00006 4.35929 R17 4.41243 -0.00000 0.00000 -0.00011 -0.00012 4.41232 R18 4.59486 -0.00000 0.00000 -0.00025 -0.00025 4.59461 R19 2.33033 0.00000 0.00000 0.00000 0.00000 2.33033 R20 2.03446 0.00001 0.00000 0.00000 0.00001 2.03446 R21 2.03361 0.00000 0.00000 -0.00001 -0.00001 2.03360 R22 2.76639 0.00001 0.00000 -0.00006 -0.00006 2.76634 R23 4.39163 -0.00000 0.00000 0.00037 0.00037 4.39200 R24 2.65587 0.00000 0.00000 0.00002 0.00002 2.65588 R25 2.65473 -0.00000 0.00000 0.00001 0.00001 2.65473 R26 2.63240 0.00000 0.00000 -0.00001 -0.00001 2.63240 R27 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R28 2.64332 -0.00000 0.00000 0.00000 0.00000 2.64332 R29 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 R30 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R31 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R32 2.63293 -0.00000 0.00000 -0.00001 -0.00001 2.63292 R33 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R34 2.05362 0.00000 0.00000 -0.00001 -0.00001 2.05361 A1 2.11040 0.00000 0.00000 0.00000 0.00000 2.11041 A2 2.08384 -0.00000 0.00000 -0.00001 -0.00001 2.08384 A3 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A4 2.11079 -0.00000 0.00000 0.00000 0.00000 2.11079 A5 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A6 2.08880 -0.00000 0.00000 0.00000 0.00000 2.08880 A7 2.05208 -0.00000 0.00000 -0.00001 -0.00001 2.05208 A8 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A9 2.11687 0.00000 0.00000 -0.00000 -0.00000 2.11687 A10 2.12004 0.00000 0.00000 0.00001 0.00001 2.12005 A11 2.30407 -0.00000 0.00000 -0.00001 -0.00001 2.30407 A12 1.85907 -0.00000 0.00000 -0.00000 -0.00000 1.85907 A13 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A14 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 A15 2.30689 -0.00000 0.00000 0.00000 0.00000 2.30689 A16 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 A17 2.11461 0.00000 0.00000 0.00001 0.00001 2.11462 A18 2.11702 -0.00000 0.00000 -0.00001 -0.00001 2.11701 A19 2.18307 0.00000 0.00000 0.00001 0.00001 2.18308 A20 1.90059 0.00000 0.00000 0.00004 0.00004 1.90063 A21 2.19953 -0.00000 0.00000 -0.00005 -0.00005 2.19948 A22 1.91614 -0.00001 0.00000 -0.00009 -0.00010 1.91604 A23 1.99533 0.00001 0.00000 0.00005 0.00004 1.99538 A24 1.56182 0.00001 0.00000 0.00029 0.00028 1.56210 A25 2.34026 0.00001 0.00000 0.00054 0.00053 2.34079 A26 2.34635 -0.00000 0.00000 -0.00110 -0.00111 2.34524 A27 2.80449 -0.00000 0.00000 -0.00046 -0.00047 2.80401 A28 2.01723 -0.00000 0.00000 0.00019 0.00019 2.01742 A29 0.79528 0.00000 0.00000 0.00002 0.00002 0.79530 A30 1.89398 0.00000 0.00000 0.00004 0.00005 1.89403 A31 2.18001 -0.00000 0.00000 -0.00002 -0.00003 2.17998 A32 2.20917 -0.00000 0.00000 -0.00002 -0.00002 2.20915 A33 1.68212 0.00001 0.00000 0.00030 0.00030 1.68242 A34 2.82314 -0.00002 0.00000 -0.00047 -0.00047 2.82267 A35 2.06434 -0.00001 0.00000 -0.00008 -0.00007 2.06427 A36 2.09373 0.00001 0.00000 0.00006 0.00006 2.09379 A37 1.57848 -0.00001 0.00000 -0.00021 -0.00021 1.57826 A38 2.09957 0.00000 0.00000 0.00006 0.00006 2.09963 A39 1.56730 -0.00000 0.00000 -0.00016 -0.00016 1.56714 A40 1.77422 0.00001 0.00000 0.00018 0.00018 1.77440 A41 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A42 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A43 2.07862 -0.00000 0.00000 0.00001 0.00001 2.07863 A44 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A45 2.07987 -0.00000 0.00000 -0.00001 -0.00001 2.07986 A46 2.10140 0.00000 0.00000 0.00001 0.00001 2.10141 A47 2.09548 -0.00000 0.00000 -0.00001 -0.00001 2.09546 A48 2.09213 0.00000 0.00000 0.00002 0.00002 2.09215 A49 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09557 A50 2.09309 0.00000 0.00000 0.00002 0.00002 2.09311 A51 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A52 2.09493 -0.00000 0.00000 -0.00001 -0.00001 2.09491 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A55 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09211 A56 2.10210 0.00000 0.00000 -0.00001 -0.00001 2.10209 A57 2.08424 -0.00000 0.00000 -0.00001 -0.00001 2.08423 A58 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 D1 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 3.14144 -0.00000 0.00000 -0.00005 -0.00005 3.14140 D3 3.14142 0.00000 0.00000 0.00002 0.00002 3.14143 D4 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D5 -0.00080 0.00000 0.00000 0.00007 0.00007 -0.00073 D6 3.14136 0.00000 0.00000 0.00002 0.00002 3.14139 D7 3.14100 0.00000 0.00000 0.00003 0.00003 3.14104 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00053 -0.00000 0.00000 -0.00004 -0.00004 0.00049 D10 3.14132 -0.00000 0.00000 -0.00003 -0.00003 3.14128 D11 -3.14088 -0.00000 0.00000 -0.00001 -0.00001 -3.14089 D12 -0.00010 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D13 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 D14 -3.14054 -0.00000 0.00000 -0.00024 -0.00024 -3.14077 D15 -3.14110 0.00000 0.00000 0.00004 0.00004 -3.14106 D16 0.00186 -0.00000 0.00000 -0.00024 -0.00024 0.00162 D17 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00047 D18 -3.14110 -0.00000 0.00000 -0.00033 -0.00033 -3.14143 D19 3.14005 0.00000 0.00000 0.00022 0.00022 3.14028 D20 -0.00057 -0.00000 0.00000 -0.00012 -0.00012 -0.00069 D21 3.12968 0.00000 0.00000 0.00001 0.00001 3.12969 D22 -0.00584 0.00000 0.00000 0.00017 0.00017 -0.00567 D23 -0.01069 0.00000 0.00000 -0.00024 -0.00024 -0.01093 D24 3.13697 0.00000 0.00000 -0.00008 -0.00008 3.13689 D25 0.00102 -0.00000 0.00000 -0.00006 -0.00006 0.00096 D26 -3.14114 -0.00000 0.00000 -0.00002 -0.00002 -3.14116 D27 3.14136 0.00000 0.00000 0.00038 0.00038 -3.14145 D28 -0.00080 0.00000 0.00000 0.00042 0.00042 -0.00038 D29 -3.12929 -0.00000 0.00000 0.00051 0.00051 -3.12878 D30 0.01173 0.00000 0.00000 0.00044 0.00044 0.01217 D31 0.01342 -0.00000 0.00000 0.00012 0.00012 0.01354 D32 -3.12875 -0.00000 0.00000 0.00005 0.00005 -3.12870 D33 -0.01891 -0.00000 0.00000 -0.00060 -0.00060 -0.01951 D34 -2.95590 0.00000 0.00000 0.00409 0.00410 -2.95180 D35 -3.13767 0.00000 0.00000 0.00345 0.00346 -3.13421 D36 2.96302 -0.00000 0.00000 0.00467 0.00467 2.96769 D37 3.12209 0.00000 0.00000 -0.00067 -0.00067 3.12142 D38 0.18511 0.00000 0.00000 0.00402 0.00402 0.18913 D39 0.00334 0.00000 0.00000 0.00338 0.00338 0.00672 D40 -0.17916 -0.00000 0.00000 0.00460 0.00460 -0.17456 D41 0.01848 0.00000 0.00000 0.00053 0.00053 0.01901 D42 -3.12931 0.00000 0.00000 0.00036 0.00036 -3.12894 D43 2.89779 -0.00000 0.00000 -0.00525 -0.00525 2.89254 D44 -0.25001 -0.00000 0.00000 -0.00541 -0.00541 -0.25542 D45 3.09099 -0.00000 0.00000 -0.01167 -0.01166 3.07933 D46 -0.05680 -0.00000 0.00000 -0.01183 -0.01183 -0.06863 D47 -2.99617 0.00000 0.00000 -0.00370 -0.00370 -2.99987 D48 0.13923 0.00000 0.00000 -0.00387 -0.00387 0.13536 D49 1.67058 0.00000 0.00000 -0.00151 -0.00151 1.66907 D50 -1.31816 -0.00000 0.00000 -0.00175 -0.00175 -1.31991 D51 -1.19995 0.00001 0.00000 0.00449 0.00449 -1.19547 D52 2.09449 0.00000 0.00000 0.00425 0.00425 2.09874 D53 -1.48929 -0.00000 0.00000 -0.00010 -0.00010 -1.48939 D54 1.65385 0.00000 0.00000 -0.00006 -0.00006 1.65379 D55 -0.09551 -0.00000 0.00000 0.00004 0.00004 -0.09547 D56 3.04764 -0.00000 0.00000 0.00007 0.00007 3.04771 D57 -2.99213 0.00000 0.00000 -0.00016 -0.00016 -2.99229 D58 0.15101 0.00000 0.00000 -0.00012 -0.00012 0.15089 D59 1.60361 -0.00000 0.00000 -0.00010 -0.00010 1.60351 D60 -1.53643 -0.00000 0.00000 -0.00006 -0.00006 -1.53649 D61 -3.13831 -0.00000 0.00000 -0.00005 -0.00005 -3.13836 D62 0.02062 0.00000 0.00000 -0.00007 -0.00007 0.02055 D63 0.00175 -0.00000 0.00000 -0.00008 -0.00008 0.00167 D64 -3.12250 -0.00000 0.00000 -0.00010 -0.00010 -3.12260 D65 3.13778 -0.00000 0.00000 0.00003 0.00003 3.13782 D66 -0.00619 -0.00000 0.00000 -0.00002 -0.00002 -0.00621 D67 -0.00227 0.00000 0.00000 0.00007 0.00007 -0.00220 D68 3.13694 0.00000 0.00000 0.00001 0.00001 3.13695 D69 0.00160 0.00000 0.00000 0.00004 0.00004 0.00164 D70 -3.13823 0.00000 0.00000 0.00003 0.00003 -3.13819 D71 3.12563 -0.00000 0.00000 0.00006 0.00006 3.12570 D72 -0.01419 0.00000 0.00000 0.00005 0.00005 -0.01414 D73 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00443 D74 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D75 3.13537 0.00000 0.00000 0.00002 0.00002 3.13540 D76 -0.00291 -0.00000 0.00000 0.00001 0.00001 -0.00290 D77 0.00393 -0.00000 0.00000 -0.00003 -0.00003 0.00390 D78 -3.13694 -0.00000 0.00000 -0.00002 -0.00002 -3.13697 D79 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D80 0.00133 -0.00000 0.00000 -0.00001 -0.00001 0.00133 D81 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D82 -3.13975 0.00000 0.00000 0.00004 0.00004 -3.13971 D83 3.14032 -0.00000 0.00000 -0.00002 -0.00002 3.14030 D84 0.00112 0.00000 0.00000 0.00004 0.00004 0.00116 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.014105 0.001800 NO RMS Displacement 0.003144 0.001200 NO Predicted change in Energy=-9.741276D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4041 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4042 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.387 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5139 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5112 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2364 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3722 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3755 -DE/DX = 0.0 ! ! R16 R(10,16) 2.3068 -DE/DX = 0.0 ! ! R17 R(10,17) 2.3349 -DE/DX = 0.0 ! ! R18 R(10,18) 2.4314 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2332 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0766 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0761 -DE/DX = 0.0 ! ! R22 R(16,19) 1.4639 -DE/DX = 0.0 ! ! R23 R(16,30) 2.3241 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4054 -DE/DX = 0.0 ! ! R25 R(19,24) 1.4048 -DE/DX = 0.0 ! ! R26 R(20,21) 1.393 -DE/DX = 0.0 ! ! R27 R(20,29) 1.0863 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3988 -DE/DX = 0.0 ! ! R29 R(21,28) 1.0865 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3985 -DE/DX = 0.0 ! ! R31 R(22,27) 1.0865 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3933 -DE/DX = 0.0 ! ! R33 R(23,26) 1.0864 -DE/DX = 0.0 ! ! R34 R(24,25) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9174 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.395 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.6877 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9392 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.3813 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.6795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5754 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.1371 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.2875 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4697 -DE/DX = 0.0 ! ! A11 A(3,4,11) 132.0135 -DE/DX = 0.0 ! ! A12 A(5,4,11) 106.5168 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5527 -DE/DX = 0.0 ! ! A14 A(4,5,8) 106.2722 -DE/DX = 0.0 ! ! A15 A(6,5,8) 132.1751 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.5456 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1587 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.2957 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.0813 -DE/DX = 0.0 ! ! A20 A(5,8,10) 108.8979 -DE/DX = 0.0 ! ! A21 A(9,8,10) 126.0208 -DE/DX = 0.0 ! ! A22 A(8,10,11) 109.781 -DE/DX = 0.0 ! ! A23 A(8,10,16) 114.3266 -DE/DX = 0.0 ! ! A24 A(8,10,17) 89.5019 -DE/DX = 0.0 ! ! A25 A(8,10,18) 134.1176 -DE/DX = 0.0 ! ! A26 A(11,10,16) 134.3725 -DE/DX = 0.0 ! ! A27 A(11,10,17) 160.6582 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5899 -DE/DX = 0.0 ! ! A29 A(17,10,18) 45.5674 -DE/DX = 0.0 ! ! A30 A(4,11,10) 108.52 -DE/DX = 0.0 ! ! A31 A(4,11,12) 124.9038 -DE/DX = 0.0 ! ! A32 A(10,11,12) 126.5751 -DE/DX = 0.0 ! ! A33 A(10,16,19) 96.3954 -DE/DX = 0.0 ! ! A34 A(10,16,30) 161.727 -DE/DX = 0.0 ! ! A35 A(17,16,18) 118.2739 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.9655 -DE/DX = 0.0 ! ! A37 A(17,16,30) 90.4278 -DE/DX = 0.0 ! ! A38 A(18,16,19) 120.3 -DE/DX = 0.0 ! ! A39 A(18,16,30) 89.7904 -DE/DX = 0.0 ! ! A40 A(19,16,30) 101.6657 -DE/DX = 0.0 ! ! A41 A(16,19,20) 120.1899 -DE/DX = 0.0 ! ! A42 A(16,19,24) 120.7135 -DE/DX = 0.0 ! ! A43 A(20,19,24) 119.0965 -DE/DX = 0.0 ! ! A44 A(19,20,21) 120.4234 -DE/DX = 0.0 ! ! A45 A(19,20,29) 119.1672 -DE/DX = 0.0 ! ! A46 A(21,20,29) 120.4019 -DE/DX = 0.0 ! ! A47 A(20,21,22) 120.0612 -DE/DX = 0.0 ! ! A48 A(20,21,28) 119.8712 -DE/DX = 0.0 ! ! A49 A(22,21,28) 120.0675 -DE/DX = 0.0 ! ! A50 A(21,22,23) 119.9264 -DE/DX = 0.0 ! ! A51 A(21,22,27) 120.0438 -DE/DX = 0.0 ! ! A52 A(23,22,27) 120.0295 -DE/DX = 0.0 ! ! A53 A(22,23,24) 120.051 -DE/DX = 0.0 ! ! A54 A(22,23,26) 120.0801 -DE/DX = 0.0 ! ! A55 A(24,23,26) 119.8689 -DE/DX = 0.0 ! ! A56 A(19,24,23) 120.441 -DE/DX = 0.0 ! ! A57 A(19,24,25) 119.4177 -DE/DX = 0.0 ! ! A58 A(23,24,25) 120.1412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9888 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9908 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -0.0212 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0419 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9882 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 179.9681 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) -0.0018 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0282 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 179.9823 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -179.9599 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) -0.0058 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0156 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.953 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9696 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.093 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0268 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.9909 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9247 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.0394 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 179.3181 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) -0.3249 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) -0.6262 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 179.7308 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0549 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9752 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9917 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0218 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -179.2657 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 0.6971 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.7757 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -179.2616 -DE/DX = 0.0 ! ! D33 D(5,8,10,11) -1.1181 -DE/DX = 0.0 ! ! D34 D(5,8,10,16) -169.1259 -DE/DX = 0.0 ! ! D35 D(5,8,10,17) -179.5772 -DE/DX = 0.0 ! ! D36 D(5,8,10,18) 170.0362 -DE/DX = 0.0 ! ! D37 D(9,8,10,11) 178.8442 -DE/DX = 0.0 ! ! D38 D(9,8,10,16) 10.8365 -DE/DX = 0.0 ! ! D39 D(9,8,10,17) 0.3852 -DE/DX = 0.0 ! ! D40 D(9,8,10,18) -10.0015 -DE/DX = 0.0 ! ! D41 D(8,10,11,4) 1.0893 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) -179.2753 -DE/DX = 0.0 ! ! D43 D(16,10,11,4) 165.7301 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) -14.6345 -DE/DX = 0.0 ! ! D45 D(17,10,11,4) 176.4324 -DE/DX = 0.0 ! ! D46 D(17,10,11,12) -3.9321 -DE/DX = 0.0 ! ! D47 D(18,10,11,4) -171.8799 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 7.7556 -DE/DX = 0.0 ! ! D49 D(8,10,16,19) 95.6307 -DE/DX = 0.0 ! ! D50 D(8,10,16,30) -75.6253 -DE/DX = 0.0 ! ! D51 D(11,10,16,19) -68.4951 -DE/DX = 0.0 ! ! D52 D(11,10,16,30) 120.2489 -DE/DX = 0.0 ! ! D53 D(10,16,19,20) -85.3359 -DE/DX = 0.0 ! ! D54 D(10,16,19,24) 94.7551 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -5.4703 -DE/DX = 0.0 ! ! D56 D(17,16,19,24) 174.6207 -DE/DX = 0.0 ! ! D57 D(18,16,19,20) -171.4457 -DE/DX = 0.0 ! ! D58 D(18,16,19,24) 8.6453 -DE/DX = 0.0 ! ! D59 D(30,16,19,20) 91.8744 -DE/DX = 0.0 ! ! D60 D(30,16,19,24) -88.0346 -DE/DX = 0.0 ! ! D61 D(16,19,20,21) -179.8148 -DE/DX = 0.0 ! ! D62 D(16,19,20,29) 1.1776 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 0.0956 -DE/DX = 0.0 ! ! D64 D(24,19,20,29) -178.912 -DE/DX = 0.0 ! ! D65 D(16,19,24,23) 179.7837 -DE/DX = 0.0 ! ! D66 D(16,19,24,25) -0.3559 -DE/DX = 0.0 ! ! D67 D(20,19,24,23) -0.1263 -DE/DX = 0.0 ! ! D68 D(20,19,24,25) 179.7342 -DE/DX = 0.0 ! ! D69 D(19,20,21,22) 0.0939 -DE/DX = 0.0 ! ! D70 D(19,20,21,28) -179.8053 -DE/DX = 0.0 ! ! D71 D(29,20,21,22) 179.0891 -DE/DX = 0.0 ! ! D72 D(29,20,21,28) -0.81 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -0.254 -DE/DX = 0.0 ! ! D74 D(20,21,22,27) 179.9349 -DE/DX = 0.0 ! ! D75 D(28,21,22,23) 179.6449 -DE/DX = 0.0 ! ! D76 D(28,21,22,27) -0.1662 -DE/DX = 0.0 ! ! D77 D(21,22,23,24) 0.2235 -DE/DX = 0.0 ! ! D78 D(21,22,23,26) -179.7351 -DE/DX = 0.0 ! ! D79 D(27,22,23,24) -179.9654 -DE/DX = 0.0 ! ! D80 D(27,22,23,26) 0.0761 -DE/DX = 0.0 ! ! D81 D(22,23,24,19) -0.0327 -DE/DX = 0.0 ! ! D82 D(22,23,24,25) -179.8921 -DE/DX = 0.0 ! ! D83 D(26,23,24,19) 179.9259 -DE/DX = 0.0 ! ! D84 D(26,23,24,25) 0.0665 -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 0.499669D+01 0.127003D+02 0.423637D+02 x -0.430214D+01 -0.109349D+02 -0.364751D+02 y 0.239250D+01 0.608113D+01 0.202845D+02 z 0.856997D+00 0.217827D+01 0.726593D+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 0.261670D+03 0.387755D+02 0.431435D+02 aniso 0.116706D+03 0.172941D+02 0.192423D+02 xx 0.324603D+03 0.481012D+02 0.535198D+02 yx 0.121885D+00 0.180615D-01 0.200961D-01 yy 0.192556D+03 0.285338D+02 0.317481D+02 zx -0.551530D+01 -0.817283D+00 -0.909350D+00 zy 0.110412D+02 0.163614D+01 0.182045D+01 zz 0.267852D+03 0.396915D+02 0.441627D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 2.27848424 -1.26710777 0.45388000 6 4.28895700 -1.11940706 -1.27180966 6 3.93155118 0.32359540 -3.43045777 6 1.66351550 1.58497066 -3.88137760 6 -0.33792494 1.45382477 -2.19387279 1 -2.10291189 2.43976673 -2.55369654 6 1.98050757 2.93315298 -6.37897714 8 0.36100054 4.27629038 -7.39497792 7 4.34337955 2.42072986 -7.31586681 6 5.63782701 0.89830875 -5.65375249 8 7.81457331 0.10489979 -5.90417337 1 6.05971192 -2.09973729 -0.92548204 1 2.48897401 -2.37897983 2.16753734 1 -1.52494016 -0.14724425 1.36741929 6 5.48611556 4.86463691 -10.74010578 1 3.45496091 4.94238869 -10.82606532 1 6.41174796 3.16030071 -11.35165735 6 6.88222441 6.77264621 -9.30368395 6 5.60004103 8.82878605 -8.21651703 6 6.92041212 10.65359527 -6.85408293 6 9.53975639 10.45077327 -6.56250530 6 10.83113944 8.40794405 -7.63200858 6 9.51187599 6.58126882 -8.99403063 1 10.51213694 4.99104523 -9.82350155 1 12.86439704 8.24137428 -7.40154911 1 10.56935944 11.87549812 -5.50139085 1 5.91131350 12.23293793 -6.01579570 1 3.56223528 8.96096645 -8.42580270 17 5.75369832 6.45705689 -14.82410450 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.499669D+01 0.127003D+02 0.423637D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.499669D+01 0.127003D+02 0.423637D+02 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 0.261670D+03 0.387755D+02 0.431435D+02 aniso 0.116706D+03 0.172941D+02 0.192423D+02 xx 0.269414D+03 0.399231D+02 0.444204D+02 yx -0.884248D+01 -0.131032D+01 -0.145793D+01 yy 0.219594D+03 0.325405D+02 0.362062D+02 zx -0.216863D+02 -0.321358D+01 -0.357559D+01 zy -0.498712D+02 -0.739014D+01 -0.822264D+01 zz 0.296001D+03 0.438629D+02 0.488040D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C15H11Cl1N1O2(1-)\BESSELMAN\ 14-Mar-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d) Freq\\C8H4O2N(-1) phthalamide benzyl chloride SN2 DMSO\\-1,1\ C,0.,0.,0.\C,0.,0.,1.40037724\C,1.2044416161,0.,2.122340607\C,2.387230 0292,0.0006539287,1.3979519291\C,2.3868441837,0.00090985,0.004056436\C ,1.2046383665,-0.000037384,-0.7214519544\H,1.2092091388,-0.0002510789, 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NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 1 hours 59 minutes 13.8 seconds. Elapsed time: 0 days 0 hours 9 minutes 58.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 19:19:28 2021.