Gaussian 09 GINC-KIMIK2035 CBGUSER 000044135 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.7279999999998 0 1 AuxInfo=1/0/N:15,16,18,20,5,4,13,14,22,19,7,9,17,6,11,21,8,12,10,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClSNCCC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s2s8;s9;s2s11;s8;s10;s3;s3;s11;s13;s12;s14s18;s1s17;s19s21;s4;s4;s5;s5;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s14;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21747.inp" -scrdir="/scratch/" chk=000044135.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 21 10 12 7 15 16 5 6 23 24 7 25 26 8 9 27 28 10 13 11 29 14 12 17 19 18 30 20 37 31 32 33 34 35 36 21 38 20 39 22 40 41 22 42 1.7213 1.7918 1.7892 1.4581 1.464 1.464 1.5218 1.5092 1.0983 1.0958 1.5282 1.0934 1.098 1.488 1.3482 1.0974 1.0981 1.4109 1.4081 1.4731 1.0895 1.4049 1.4065 1.4043 1.4028 1.3962 1.0872 1.3928 1.0881 1.0941 1.0972 1.0961 1.0961 1.0957 1.0957 1.3952 1.0893 1.3887 1.086 1.3943 1.0878 1.0859 1.3908 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 7 7 15 5 5 5 6 6 23 4 4 4 7 7 25 4 4 8 3 3 3 5 5 27 6 6 10 6 6 11 2 2 8 9 9 12 2 2 11 8 8 18 10 10 20 3 3 3 31 31 32 3 3 3 34 34 35 11 11 21 13 13 20 12 12 22 14 14 18 1 1 17 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 16 16 6 23 24 23 24 24 7 25 26 25 26 26 8 9 9 5 27 28 27 28 28 10 13 13 11 29 29 8 14 14 12 17 17 11 19 19 18 30 30 20 37 37 31 32 33 32 33 33 34 35 36 35 36 36 21 38 38 20 39 39 22 40 40 18 41 41 17 22 22 21 42 42 98.7431 110.6076 110.6213 110.283 110.8253 108.5561 110.8323 110.3576 111.0252 105.0689 110.4694 108.4266 110.0927 110.5784 109.8514 107.3613 116.2525 119.4139 124.3268 110.3336 109.4737 111.2564 108.4556 110.0835 107.1429 123.1925 118.768 118.0187 127.932 118.6426 113.4179 122.9051 116.924 120.1704 123.4283 117.5429 118.9291 122.1923 117.9787 119.827 121.3831 121.2091 117.3994 120.6469 120.8635 118.489 112.0008 110.3018 112.5643 104.6702 109.4042 107.5122 112.1497 110.6227 110.5822 108.4006 108.3711 106.5146 120.8382 119.7435 119.4178 120.0088 119.9412 120.0499 120.4877 120.8619 118.6503 119.7694 120.079 120.1514 120.0167 120.0136 119.9689 119.9405 119.18 120.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 10 10 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 6 23 23 23 24 24 24 5 5 23 23 24 24 4 4 4 25 25 25 26 26 26 4 4 9 9 4 4 8 8 6 6 13 13 6 6 10 10 6 6 29 29 2 2 8 8 9 9 17 17 9 9 12 12 2 2 11 11 8 8 30 30 10 10 37 37 11 11 38 38 13 13 39 39 12 12 40 40 1 1 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 10 10 12 12 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 8 14 11 19 5 27 28 5 27 28 31 32 33 31 32 33 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 8 9 8 9 8 9 3 27 28 3 27 28 3 27 28 10 13 10 13 11 29 11 29 2 14 2 14 18 30 18 30 12 17 12 17 20 37 20 37 2 19 2 19 21 38 21 38 22 40 22 40 20 39 20 39 18 41 18 41 1 22 1 22 14 41 14 41 21 42 21 42 19 42 19 42 -60.5736 119.6864 59.3125 -121.2093 -61.0322 179.6844 61.4541 176.474 57.1906 -61.0397 73.3393 -170.5114 -50.4347 -163.9696 -47.8204 72.2563 62.0998 -176.7466 -58.9878 -60.5833 60.5704 178.3291 178.7534 -59.9265 57.2531 57.4018 178.7218 -64.0986 -57.5055 63.8146 -179.0058 61.6589 -119.2486 -178.0563 1.0361 -61.9715 117.121 -179.6418 -59.7424 57.186 60.3229 -179.7776 -62.8493 -57.9987 61.9007 178.8291 -133.3253 44.9834 47.6319 -134.0593 -179.9873 -1.0491 -0.9729 177.9653 -1.9244 177.8075 179.755 -0.5132 -178.2764 2.804 0.1204 -178.7992 -47.0496 136.6258 133.9659 -42.3587 -179.741 -0.0197 0.5115 -179.7672 2.4225 -177.0463 178.699 -0.7698 177.6158 -2.6519 1.1203 -179.1474 -179.4785 0.6015 0.0125 -179.9075 0.2863 -179.7216 179.2454 -0.7624 -0.099 179.7545 -179.8269 0.0266 178.9709 -0.7038 -0.7623 179.563 -0.297 179.8495 179.7108 -0.1426 0.4165 -179.7159 -179.6617 0.2059 -179.7483 0.3864 -0.0735 -179.9389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 236 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13705 LenP2D= 42277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00391 0.00624 0.00684 0.00844 0.00924 0.01363 0.01511 0.01606 0.01647 0.01728 0.01814 0.01877 0.02029 0.02076 0.02085 0.02092 0.02100 0.02107 0.02110 0.02174 0.02177 0.02184 0.02193 0.02217 0.02224 0.02367 0.02528 0.03751 0.04125 0.04303 0.04502 0.04942 0.05512 0.05613 0.07051 0.07075 0.07508 0.07532 0.08141 0.09382 0.09558 0.12030 0.12897 0.13037 0.15307 0.15935 0.15987 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16026 0.16040 0.16106 0.16290 0.17618 0.18488 0.19045 0.20168 0.21345 0.21986 0.21998 0.22331 0.22501 0.22655 0.23543 0.24198 0.24605 0.24946 0.25001 0.25647 0.25710 0.26240 0.27383 0.29604 0.30188 0.30728 0.31609 0.33696 0.33894 0.33915 0.33984 0.34004 0.34046 0.34118 0.34167 0.34169 0.34228 0.34356 0.34502 0.34718 0.34806 0.34887 0.35001 0.35057 0.35138 0.35253 0.35287 0.35458 0.35808 0.36615 0.37788 0.39230 0.39852 0.41246 0.41634 0.41732 0.44183 0.44911 0.45588 0.45748 0.45961 0.46910 0.47060 0.48989 0.53999 RFO step: Lambda=-5.25482034D-07. 1 2 3 0.00229913 0.00000330 0.00000000 0.00000211 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.45127 3.49170 3.48013 2.79915 2.79064 2.79151 2.93469 2.88752 2.09108 2.09708 2.91531 2.08974 2.08923 2.82297 2.59990 2.09438 2.12610 2.69393 2.69709 2.78708 2.07854 2.66990 2.69366 2.69561 2.66913 2.66237 2.06846 2.66740 2.06841 2.08372 2.08744 2.11887 2.11807 2.08785 2.08778 2.65036 2.06828 2.67090 2.07001 2.66929 2.06782 2.06954 2.66174 2.06607 1.72728 1.97877 1.95221 1.94803 1.96977 1.90546 1.89141 1.90610 1.93451 1.85276 1.94102 1.90158 1.91790 1.93047 1.90110 1.87047 2.03682 2.06024 2.18470 1.98061 1.87285 1.94753 1.89485 1.90245 1.86084 2.16662 2.07899 2.03757 2.27990 2.01999 1.98113 2.11478 2.04554 2.12136 2.16926 2.05818 2.05461 2.10045 2.06626 2.11324 2.12972 2.07812 2.07519 2.10169 2.07681 2.10469 1.92905 1.90884 1.97319 1.87793 1.88704 1.88491 1.98110 1.91386 1.91504 1.88223 1.88459 1.88432 2.09870 2.08627 2.09817 2.09516 2.08981 2.09821 2.10797 2.08410 2.09104 2.08081 2.09632 2.10605 2.07459 2.07638 2.13222 2.05934 2.11245 2.11139 -1.12016 2.07956 1.09071 -2.13634 -1.15522 3.03474 1.00229 2.90653 0.81332 -1.21913 1.05951 3.12392 -1.05844 -3.00007 -0.93566 1.16517 1.12181 -3.05515 -0.98828 -1.11605 0.99017 3.05704 -3.09742 -0.96510 1.07936 1.06263 -3.08824 -1.04377 -0.94810 1.18422 -3.05450 1.15313 -2.04269 -3.00728 0.08008 -0.97205 2.11531 -3.02412 -0.94345 1.07712 1.14358 -3.05893 -1.03836 -0.90785 1.17282 -3.08980 -2.43998 0.70009 0.76017 -2.38294 -3.13021 -0.06476 -0.04789 3.01756 0.06220 -3.14005 -3.07790 0.00302 -3.13909 0.02139 0.00110 -3.12161 -0.70771 2.48633 2.50868 -0.58047 3.07263 -0.06542 -0.01060 3.13453 -0.06324 -3.11703 3.02601 -0.02778 3.11205 -0.03942 0.01940 -3.13207 -3.03352 0.09475 0.02195 -3.13296 0.00230 -3.13507 3.12503 -0.01234 0.01380 -3.13209 -3.13139 0.00591 3.13969 -0.00516 0.00804 -3.13680 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-0.00140 -0.00148 -0.00080 -0.00040 -0.00048 0.00063 0.00056 0.00071 -0.00010 -0.00017 -0.00002 0.00332 0.00337 0.00343 0.00334 0.00338 0.00345 0.00334 0.00338 0.00345 0.00016 0.00097 0.00019 0.00100 0.00008 0.00089 -0.00073 -0.00046 -0.00029 -0.00100 -0.00073 -0.00055 -0.00078 -0.00051 -0.00033 0.00079 0.00104 -0.00008 0.00017 -0.00080 -0.00065 0.00009 0.00024 0.00005 0.00010 -0.00019 -0.00014 -0.00001 0.00015 0.00022 0.00038 -0.00009 -0.00005 -0.00024 -0.00019 0.00006 -0.00021 0.00000 -0.00027 0.00005 0.00007 0.00000 0.00003 -0.00005 -0.00022 0.00000 -0.00017 -0.00001 0.00022 -0.00004 0.00019 -0.00017 0.00007 -0.00033 -0.00009 0.00006 0.00025 0.00033 0.00051 0.00002 -0.00001 0.00019 0.00016 0.00002 -0.00016 -0.00022 -0.00040 0.00002 -0.00021 -0.00021 -0.00044 -0.00003 0.00020 0.00001 0.00023 -0.00092 -0.00018 -0.00013 0.00001 0.00010 0.00025 0.00017 0.00016 0.00003 0.00006 0.00010 0.00008 0.00000 0.00040 0.00003 0.00005 0.00011 0.00014 0.00000 0.00021 0.00005 0.00006 0.00004 -0.00012 0.00008 0.00011 -0.00002 0.00007 0.00006 0.00012 0.00002 0.00010 0.00014 0.00005 0.00005 0.00020 0.00007 0.00006 0.00004 -0.00004 0.00005 0.00004 0.00021 0.00009 0.00019 -0.00016 0.00033 0.00024 0.00033 -0.00001 -0.00004 -0.00013 -0.00014 -0.00003 0.00000 0.00029 0.00001 -0.00013 -0.00010 -0.00006 0.00022 -0.00011 -0.00002 -0.00027 0.00013 -0.00004 0.00034 -0.00028 0.00018 -0.00028 0.00030 -0.00002 0.00006 0.00003 -0.00005 0.00020 -0.00009 -0.00011 -0.00025 0.00009 0.00015 0.00011 0.00014 -0.00025 0.00011 -0.00008 -0.00003 0.00013 -0.00011 -0.00002 -0.00006 -0.00011 -0.00002 0.00022 -0.00005 0.00004 0.00010 -0.00007 0.00007 -0.00007 -0.00004 0.00001 0.00027 -0.00018 -0.00009 -0.00008 0.00000 0.00007 0.00008 0.00001 -0.00009 -0.00004 -0.00006 0.00010 0.00027 0.00025 -0.00053 0.00029 -0.00018 -0.00011 0.00024 0.00012 -0.00032 -0.00027 -0.00044 -0.00079 -0.00106 -0.00091 -0.00126 -0.00153 -0.00107 -0.00091 -0.00095 -0.00056 -0.00039 -0.00043 0.00064 0.00057 0.00057 0.00040 0.00032 0.00033 0.00334 0.00336 0.00347 0.00329 0.00332 0.00342 0.00336 0.00338 0.00349 -0.00112 0.00041 -0.00101 0.00053 -0.00121 0.00033 -0.00146 -0.00123 -0.00098 -0.00173 -0.00150 -0.00125 -0.00152 -0.00129 -0.00104 0.00174 0.00196 0.00008 0.00031 -0.00131 -0.00071 0.00038 0.00098 -0.00032 -0.00019 -0.00055 -0.00042 0.00014 0.00029 0.00036 0.00050 -0.00070 -0.00045 -0.00129 -0.00104 0.00027 0.00012 0.00014 -0.00001 0.00056 0.00048 0.00030 0.00023 -0.00030 -0.00030 -0.00005 -0.00006 -0.00027 -0.00015 -0.00019 -0.00008 -0.00002 0.00002 -0.00016 -0.00012 0.00022 0.00005 0.00037 0.00020 -0.00007 -0.00016 -0.00006 -0.00015 -0.00028 -0.00011 -0.00031 -0.00014 -0.00002 -0.00004 -0.00014 -0.00015 0.00010 0.00012 0.00019 0.00021 3.45035 3.49152 3.48000 2.79916 2.79074 2.79176 2.93486 2.88768 2.09111 2.09715 2.91540 2.08982 2.08923 2.82337 2.59993 2.09443 2.12622 2.69407 2.69709 2.78729 2.07860 2.66996 2.69370 2.69549 2.66921 2.66248 2.06845 2.66746 2.06846 2.08384 2.08746 2.11897 2.11822 2.08790 2.08782 2.65056 2.06835 2.67096 2.07004 2.66926 2.06787 2.06959 2.66196 2.06616 1.72747 1.97860 1.95254 1.94826 1.97010 1.90545 1.89137 1.90597 1.93437 1.85273 1.94102 1.90187 1.91791 1.93034 1.90100 1.87042 2.03704 2.06013 2.18468 1.98033 1.87298 1.94748 1.89519 1.90216 1.86103 2.16634 2.07929 2.03756 2.27996 2.02002 1.98108 2.11498 2.04545 2.12125 2.16901 2.05827 2.05476 2.10057 2.06640 2.11299 2.12983 2.07805 2.07516 2.10182 2.07670 2.10466 1.92899 1.90873 1.97317 1.87815 1.88699 1.88495 1.98120 1.91378 1.91511 1.88216 1.88455 1.88433 2.09897 2.08609 2.09808 2.09508 2.08981 2.09829 2.10805 2.08411 2.09096 2.08077 2.09626 2.10615 2.07486 2.07663 2.13169 2.05962 2.11227 2.11127 -1.11992 2.07968 1.09039 -2.13661 -1.15567 3.03395 1.00123 2.90563 0.81206 -1.22066 1.05844 3.12301 -1.05939 -3.00062 -0.93605 1.16473 1.12245 -3.05458 -0.98771 -1.11566 0.99049 3.05736 -3.09408 -0.96174 1.08283 1.06593 -3.08492 -1.04035 -0.94474 1.18760 -3.05102 1.15201 -2.04228 -3.00829 0.08061 -0.97326 2.11564 -3.02557 -0.94468 1.07614 1.14186 -3.06043 -1.03962 -0.90937 1.17153 -3.09084 -2.43824 0.70206 0.76025 -2.38263 -3.13152 -0.06547 -0.04751 3.01853 0.06188 -3.14025 -3.07845 0.00261 -3.13894 0.02168 0.00145 -3.12111 -0.70841 2.48588 2.50739 -0.58151 3.07291 -0.06530 -0.01046 3.13452 -0.06268 -3.11655 3.02632 -0.02756 3.11175 -0.03973 0.01935 -3.13213 -3.03379 0.09460 0.02176 -3.13304 0.00228 -3.13505 3.12487 -0.01246 0.01401 -3.13204 -3.13102 0.00611 3.13962 -0.00531 0.00798 -3.13695 -0.00998 3.13610 3.12733 -0.00977 -0.00683 3.12845 -3.13516 0.00012 3.13696 0.00168 -0.00129 -3.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000033 0.009686 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.993245e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 21 10 12 7 15 16 5 6 23 24 7 25 26 8 9 27 28 10 13 11 29 14 12 17 19 18 30 20 37 31 32 33 34 35 36 21 38 20 39 22 40 41 22 42 1.8263 1.8477 1.8416 1.4812 1.4767 1.4772 1.553 1.528 1.1066 1.1097 1.5427 1.1058 1.1056 1.4939 1.3758 1.1083 1.1251 1.4256 1.4272 1.4749 1.0999 1.4129 1.4254 1.4265 1.4124 1.4089 1.0946 1.4115 1.0946 1.1027 1.1046 1.1213 1.1208 1.1048 1.1048 1.4025 1.0945 1.4134 1.0954 1.4125 1.0942 1.0952 1.4085 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 7 7 15 5 5 5 6 6 23 4 4 4 7 7 25 4 4 8 3 3 3 5 5 27 6 6 10 6 6 11 2 2 8 9 9 12 2 2 11 8 8 18 10 10 20 3 3 3 31 31 32 3 3 3 34 34 35 11 11 21 13 13 20 12 12 22 14 14 18 1 1 17 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 16 16 6 23 24 23 24 24 7 25 26 25 26 26 8 9 9 5 27 28 27 28 28 10 13 13 11 29 29 8 14 14 12 17 17 11 19 19 18 30 30 20 37 37 31 32 33 32 33 33 34 35 36 35 36 36 21 38 38 20 39 39 22 40 40 18 41 41 17 22 22 21 42 42 98.9661 113.3749 111.8531 111.6136 112.8593 109.1747 108.3698 109.2115 110.839 106.1555 111.2122 108.9525 109.8874 110.608 108.925 107.1702 116.7013 118.0431 125.1743 113.4804 107.3067 111.5852 108.5671 109.0021 106.6185 124.1383 119.1173 116.7443 130.6287 115.7371 113.5104 121.1679 117.2008 121.5449 124.2892 117.9252 117.7206 120.3471 118.3877 121.0796 122.0238 119.0677 118.8998 120.4177 118.9923 120.5897 110.5265 109.3685 113.0554 107.5974 108.1193 107.9974 113.5084 109.6559 109.7239 107.8441 107.9789 107.9639 120.2468 119.5345 120.2162 120.0437 119.7371 120.2187 120.7777 119.41 119.8079 119.2214 120.1104 120.6677 118.865 118.9677 122.1671 117.9913 121.0342 120.9735 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 10 10 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 6 23 23 23 24 24 24 5 5 23 23 24 24 4 4 4 25 25 25 26 26 26 4 4 9 9 4 4 8 8 6 6 13 13 6 6 10 10 6 6 29 29 2 2 8 8 9 9 17 17 9 9 12 12 2 2 11 11 8 8 30 30 10 10 37 37 11 11 38 38 13 13 39 39 12 12 40 40 1 1 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 10 10 12 12 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 8 14 11 19 5 27 28 5 27 28 31 32 33 31 32 33 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 8 9 8 9 8 9 3 27 28 3 27 28 3 27 28 10 13 10 13 11 29 11 29 2 14 2 14 18 30 18 30 12 17 12 17 20 37 20 37 2 19 2 19 21 38 21 38 22 40 22 40 20 39 20 39 18 41 18 41 1 22 1 22 14 41 14 41 21 42 21 42 19 42 19 -64.1803 119.1501 62.4933 -122.4035 -66.1895 173.8779 57.4272 166.5322 46.5996 -69.8511 60.7055 178.9872 -60.6443 -171.8911 -53.6093 66.7591 64.2752 -175.047 -56.6244 -63.9452 56.7326 175.1552 -177.4689 -55.2962 61.8429 60.8844 -176.9428 -59.8038 -54.322 67.8508 -175.0102 66.0694 -117.0377 -172.3047 4.5882 -55.6945 121.1984 -173.2692 -54.0556 61.7145 65.5225 -175.264 -59.4938 -52.0161 67.1975 -177.0324 -139.8006 40.1124 43.5546 -136.5324 -179.3478 -3.7106 -2.744 172.8933 3.564 -179.9119 -176.3508 0.1732 -179.8565 1.2258 0.0629 -178.8548 -40.5488 142.4559 143.7368 -33.2585 176.049 -3.7483 -0.6072 179.5955 -3.6232 -178.5928 173.3778 -1.5919 178.3073 -2.2588 1.1115 -179.4546 -173.8079 5.4287 1.2578 -179.5056 0.1317 -179.6264 179.0511 -0.7069 0.7904 -179.4556 -179.4155 0.3384 179.8909 -0.2954 0.4609 -179.7255 -0.556 179.6914 179.2008 -0.5517 -0.3901 179.2495 -179.6237 0.0159 179.7287 0.0889 -0.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.7279999999998 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4.597103 5.429235 2.731070 5.185821 4.682131 5.113956 5.469167 4.054977 6.779874 5.124580 6.800307 7.395070 1.771810 0.000000 9.220435 4.482327 2.848322 2.179480 1.105843 2.770946 2.191754 2.822395 3.982364 3.628762 5.171508 5.448035 3.039829 4.422977 2.829736 4.256824 6.433243 3.950283 6.832438 4.561961 7.622294 7.826064 3.089927 2.547254 0.000000 8.650677 4.433130 2.719932 2.191372 1.105574 2.836462 2.169933 3.582314 3.534072 4.269077 4.761049 5.183238 4.306359 5.384410 3.371291 4.025016 5.917375 5.411172 6.556249 5.879704 7.131181 7.436483 2.517093 3.092647 1.779615 0.000000 9.784163 6.731871 2.097417 2.730101 2.167288 4.179553 1.108298 5.116276 4.874956 6.224612 6.326459 7.136048 5.323841 7.276148 3.399156 2.565001 7.179594 6.516330 8.523332 7.407570 8.545619 9.170155 2.511926 2.976412 3.092440 2.535194 0.000000 10.384874 6.794880 2.164738 2.805991 2.185423 4.209220 1.125085 4.673554 5.287629 5.842806 6.715840 7.388880 4.424195 6.624701 2.749651 2.822086 7.697467 5.407768 8.796881 6.441076 9.043365 9.560698 3.178435 2.516456 2.523324 3.096685 1.790916 0.000000 5.267203 4.161598 5.958206 2.597660 3.728013 2.101648 4.781401 3.498516 1.099918 4.270045 2.163168 3.420543 4.522992 5.648945 6.780745 6.962022 2.672983 5.842576 4.583253 6.323535 4.043901 4.851797 2.167341 3.365729 4.392345 3.614518 4.536426 5.262180 0.000000 8.340724 5.035961 5.432580 2.715631 3.449705 2.708543 4.247919 2.180166 3.912197 3.425538 4.857786 5.329730 1.094584 3.902231 5.428116 6.532422 5.822826 2.161842 6.547166 3.429033 6.943049 7.286703 3.645047 2.058793 3.105987 4.355220 4.822911 3.813310 4.514920 0.000000 11.277398 6.022044 2.130387 4.218064 2.751989 4.942030 2.747499 4.874757 6.059611 5.366359 7.197604 7.306127 4.922318 5.855460 1.102659 3.399483 8.494961 5.446669 8.637257 5.891442 9.642995 9.738058 4.913728 4.487434 2.206093 2.957199 3.762927 3.115153 6.374538 4.981637 0.000000 12.758176 7.678169 2.117295 5.551750 4.055132 6.500762 3.417122 6.597076 7.541323 7.134874 8.751080 8.935869 6.593840 7.625290 1.104623 2.640567 9.990595 7.115915 10.271391 7.614675 11.180571 11.338510 6.034021 5.767967 3.821700 4.150755 4.205811 3.762731 7.685098 6.507092 1.781160 0.000000 12.287043 7.488801 2.175978 4.776580 3.529836 5.820239 2.793816 5.792412 7.027755 6.552349 8.305391 8.602865 5.456284 6.965346 1.121257 2.807797 9.508864 5.938971 9.976012 6.683762 10.748879 10.989695 5.395712 4.668975 3.163682 4.097400 3.758359 2.598016 7.231278 5.192037 1.800579 1.800772 0.000000 12.709500 8.956080 2.181574 5.287694 4.289956 6.705595 2.801546 7.219117 7.650289 8.231550 9.084466 9.717266 7.030000 8.959975 2.791752 1.120836 10.051509 7.862707 11.125775 8.794191 11.403525 11.920801 5.381257 5.182675 4.622715 4.727164 2.972932 2.713864 7.457001 6.477007 3.826495 3.072340 2.694295 0.000000 13.061167 8.918367 2.121503 5.911068 4.627635 7.175433 3.403500 7.709441 8.011048 8.502364 9.360062 9.845855 7.778510 9.259877 2.669408 1.104843 10.395873 8.593350 11.216876 9.302175 11.684699 12.087907 5.980236 6.115659 4.943514 4.666497 3.578389 3.828798 7.822026 7.436790 3.645638 2.386030 3.144941 1.798855 0.000000 11.891591 8.553263 2.122332 4.986930 4.037264 6.377324 2.676823 7.193641 7.053019 8.165547 8.460174 9.167315 7.338876 9.113797 3.397522 1.104805 9.329148 8.374494 10.541228 9.210774 10.666908 11.245106 4.780104 5.193111 4.706233 4.121715 2.309241 3.178482 6.671892 6.861745 4.228900 3.639820 3.823442 1.800365 1.787233 0.000000 8.270325 2.872318 8.007130 5.915958 6.017141 4.743629 7.429469 3.456952 5.274917 2.166401 5.014567 4.045082 3.902276 1.094553 7.547929 9.466366 6.206110 3.435324 4.560140 2.182408 6.533601 5.845334 6.824988 6.218710 5.274219 6.100893 8.166528 7.589555 6.359980 4.996644 6.517303 8.254477 7.754410 9.826147 9.989897 9.930231 0.000000 2.909376 5.022090 8.415504 4.816430 6.104577 3.927852 7.184755 4.865784 2.680114 5.314318 2.184467 3.437137 5.818028 6.511671 9.179898 9.400944 1.094487 6.931307 3.913226 7.243549 2.170249 3.446567 4.458750 5.300346 6.617418 6.031169 6.916069 7.529768 2.473262 5.901424 8.702831 10.108004 9.561887 9.836607 10.284156 9.067614 7.054372 0.000000 9.736315 5.756840 6.978976 5.016021 5.335032 4.690114 6.129230 3.465484 5.840826 3.912264 6.395940 6.388506 2.171586 3.433357 6.466303 8.129105 7.424787 1.095400 7.362951 2.180820 8.265965 8.265334 6.039809 4.481195 4.561851 6.149453 6.934764 5.616817 6.670100 2.481233 5.856384 7.404321 6.046987 7.982599 8.870412 8.698492 4.348246 7.738643 0.000000 4.969234 2.905374 9.716465 6.847333 7.413591 5.363025 8.940172 5.097716 4.730983 4.114484 3.455273 2.170317 6.260267 4.592999 9.847358 11.096416 3.913001 6.592718 1.094246 5.869384 3.414937 2.174691 7.199773 7.508580 7.271609 7.086135 9.217120 9.409662 5.532395 7.109405 8.923726 10.571268 10.350030 11.690424 11.693345 11.159184 4.258924 5.007445 7.619928 0.000000 9.730195 4.967963 8.138397 6.265732 6.390990 5.461256 7.510945 3.968479 6.378312 3.442783 6.478586 5.915215 3.440992 2.177789 7.462187 9.478205 7.602910 2.185408 6.585253 1.095155 8.119528 7.688972 7.313971 6.130399 5.481205 6.868724 8.376172 7.303274 7.410021 4.336343 6.572775 8.234746 7.297462 9.555354 10.059009 10.089149 2.517945 8.233983 2.523309 6.478960 0.000000 2.931095 4.987396 11.178025 7.876938 8.779703 6.457572 10.210184 6.560134 5.437243 5.976551 3.964522 3.450805 7.657962 6.617140 11.556816 12.439105 3.449774 8.174953 2.186998 7.712723 2.182746 1.093319 7.947666 8.473775 8.874506 8.490075 10.256883 10.648456 5.919399 8.288071 10.751879 12.359020 12.036691 13.005486 13.143602 12.315952 6.481926 4.345856 9.118677 2.520164 8.370953 0.000000 0.3571363 0.1132126 0.0966110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 260 260 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13531 LenP2D= 41469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1647.19989197294 -1647.31840176947 -0.118509796526 -1647.57507832120 -0.256676551733 -1647.57468894047 0.000389380734 -1647.59098462460 -0.016295684137 -1647.59198000076 -0.000995376152 -1647.59201553137 -0.000035530617 -1647.59203283951 -0.000017308139 -1647.59198840618 0.000044433330 -1647.59198870645 -0.000000300265 -1647.59198877498 -0.000000068536 -1647.59198899444 -0.000000219455 -1647.59198901763 -0.000000023188 -1647.59198901815 -0.000000000524 -1647.59198901821 -0.000000000063 -1647.59198901821 0.000000000004 -1647.59198902 16 1.642421300860e+03 -7.784010106207e+03 2.538316140183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89106241e-01 5.08098817e-01 -6.89248600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034894110 -0.020089019 -0.021965417 0.008784879 -0.004617306 0.026585474 0.006493521 -0.001808101 0.006864136 -0.006770736 -0.005615068 -0.000168071 0.003775575 -0.000883259 -0.005489055 0.008783444 0.007123645 -0.003670817 -0.011769767 -0.001478104 0.013347370 -0.000385671 -0.012247483 -0.001626995 -0.015439528 -0.005272557 0.006598763 0.002735806 0.012258888 -0.006760608 0.010586569 -0.005584749 -0.002692876 -0.012221664 0.002419143 -0.001762767 0.004219281 0.002408193 -0.006581798 -0.003825016 0.003102054 0.007125824 0.004935185 0.004275668 0.015947549 0.001495736 -0.006099039 0.008688329 -0.003479682 -0.007007246 -0.005593232 0.006229953 -0.000602126 -0.012117760 0.000286735 0.003535765 0.003686856 0.000575033 0.013475727 0.003926919 0.027173654 0.010994647 0.010955519 -0.012848971 0.005816647 0.008371757 -0.004034960 -0.005727696 -0.000351487 0.004426648 0.004954064 -0.006783453 0.001096141 0.006119866 0.001185788 -0.000209977 -0.002024310 0.004180743 0.000838281 -0.006976013 0.000360680 0.003293442 0.005460770 -0.015490439 0.002299532 -0.005859431 -0.003593014 0.001261491 -0.006305235 -0.002296140 -0.006136261 0.001864140 -0.000353880 0.005811237 -0.001828370 0.002155608 0.001573516 0.007201856 -0.013266323 0.007498873 0.002650393 -0.013224187 0.003854833 0.002572901 0.003981977 -0.002790115 -0.005783894 -0.001315306 -0.003665126 -0.001082142 0.004847895 0.001761237 -0.002469312 -0.002897700 0.002585076 0.002800438 -0.005307995 0.001595796 0.003693467 0.003096994 0.000170364 0.006578089 0.000987722 -0.005670255 0.000054098 0.000413417 0.034894110 0.008129020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1647.61021727970 -1647.61029335987 -0.000076080168 -1647.61029201527 0.000001344602 -1647.61047897288 -0.000186957615 -1647.61047895332 0.000000019568 -1647.61047917253 -0.000000219212 -1647.61047950764 -0.000000335113 -1647.61047952364 -0.000000015999 -1647.61047952442 -0.000000000777 -1647.61047952452 -0.000000000103 -1647.61047952449 0.000000000033 -1647.61047952 11 1.641052340380e+03 -7.696054928566e+03 2.495132220002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97461 1.01033 1.08776 0.92867 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0.88502 0.83581 0.84370 0.12029 0.19468 0.14388 1.17438 0.81397 0.75252 0.55351 0.80791 0.92582 0.87820 0.22967 0.06399 0.18992 1.17441 0.81400 0.75552 0.53190 0.81364 0.91137 0.88370 0.17607 0.00640 0.16326 1.17429 0.81434 0.73336 0.69229 0.93296 0.81490 0.92782 0.21668 0.10924 0.21057 1.17431 0.81432 0.73461 0.68173 0.85450 0.88835 0.92800 0.15087 0.17307 0.21644 1.17436 0.81398 0.75050 0.54384 0.89828 0.87296 0.85133 -0.01382 0.23335 0.23345 1.17441 0.81412 0.75397 0.53225 0.80761 0.91980 0.88028 0.20159 0.02399 0.14152 1.17440 0.81402 0.75589 0.52817 0.90297 0.86260 0.84321 -0.07192 0.17590 0.23686 1.17442 0.81414 0.75579 0.53758 0.80110 0.94142 0.86066 0.16080 0.14600 0.04742 1.17450 0.81395 0.74764 0.66779 0.84906 0.83615 0.84793 -0.02178 0.08267 0.12035 1.17438 0.81409 0.75325 0.53330 0.94750 0.84161 0.82772 0.16175 0.07370 0.10685 0.51499 0.26924 0.51326 0.28704 0.51563 0.25867 0.51073 0.25177 0.51648 0.27507 0.51013 0.32302 0.51537 0.25964 0.51772 0.24535 0.51508 0.24829 0.51322 0.26702 0.50821 0.30882 0.50886 0.30627 0.51325 0.26440 0.51386 0.26111 0.51359 0.22898 0.51161 0.22097 0.51559 0.25280 0.51277 0.22812 0.51509 0.24988 0.51096 0.22893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062260 0.246880 -0.078098 -0.580542 -0.391226 0.397904 -0.334900 0.374766 -0.503145 -0.402950 0.521011 -0.401235 -0.389901 -0.230262 -0.626461 -0.616205 -0.358222 -0.249546 -0.222093 -0.239313 -0.118247 -0.234147 0.215772 0.199706 0.225695 0.237501 0.208450 0.166843 0.224993 0.236932 0.236632 0.219753 0.182970 0.184865 0.222349 0.225036 0.257425 0.267414 0.231606 0.259113 0.235029 0.260106 0.00000 1.04763348e+00 6.14896360e-01 -6.40251945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6628 1.5629 -1.6274 3.4902 -143.3789 -136.0187 -146.6840 -6.0229 -11.3171 2.9309 -1.3517 6.0085 -4.6568 -6.0229 -11.3171 2.9309 166.7621 78.4196 -31.4862 51.1844 48.9939 24.1173 30.9046 23.2245 -19.1670 -4.4313 -10626.7239 -2796.6212 -1041.2265 -521.9465 -173.9354 -244.8976 -62.1246 -29.9616 -72.0553 -2421.3218 -1979.6930 -673.6785 8.4755 -45.3903 -40.7469 0 -1647.6104795 8.915E-9 5.12E-5 -1.004968,4.4671928,-3.4622248,-4.4778707,-8.4139681,2.1790419 C01 [X(C19H20Cl1N1S1)] 1.0476335 0.6148964 -0.6402519 @ 0.000085228 0.000068371 0.000050640 0.000021141 0.000008124 0.000066054 -0.000042723 0.000033336 0.000027096 0.000020341 -0.000078129 0.000088023 0.000068963 0.000028648 -0.000022212 -0.000079933 -0.000061532 -0.000108201 -0.000077278 -0.000060510 0.000032659 0.000083383 0.000048115 -0.000066880 0.000063421 0.000012551 0.000029455 -0.000024580 0.000019504 0.000019934 -0.000113948 -0.000084364 -0.000071945 0.000022036 0.000033824 0.000017111 -0.000012054 0.000064865 0.000011476 0.000014061 0.000009223 -0.000005182 0.000002895 0.000075052 0.000099627 0.000048108 -0.000125762 0.000034762 0.000078130 0.000082839 0.000073282 0.000013681 0.000013895 -0.000027304 -0.000038521 -0.000039979 -0.000013230 0.000009344 0.000016595 -0.000011192 -0.000203365 -0.000171097 -0.000138122 0.000068777 0.000082795 0.000055998 -0.000022627 -0.000014778 0.000018494 0.000008145 0.000002913 -0.000023298 0.000022417 0.000035948 0.000051636 0.000002203 -0.000021984 0.000006635 0.000034881 -0.000031104 -0.000001204 0.000008591 0.000058936 -0.000055802 0.000008016 -0.000026743 0.000008241 -0.000023906 -0.000014597 0.000005279 -0.000064463 0.000016883 -0.000031655 0.000012061 -0.000043716 -0.000028195 0.000011726 0.000032859 -0.000050395 0.000040452 0.000008195 -0.000055376 0.000000823 0.000018379 0.000009921 -0.000012202 -0.000015067 -0.000023480 -0.000026420 -0.000009564 0.000019633 0.000013949 -0.000008392 -0.000016289 0.000000290 0.000005786 -0.000017384 0.000001566 0.000020817 0.000010334 0.000003628 0.000019380 0.000018823 -0.000026239 -0.000010514 0.000012229 309.7279999999998 AuxInfo=1/0/N:15,16,18,20,5,4,13,14,22,19,7,9,17,6,11,21,8,12,10,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClSNCCC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s2s8;s9;s2s11;s8;s10;s3;s3;s11;s13;s12;s14s18;s1s17;s19s21;s4;s4;s5;s5;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s14;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000044135 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.7279999999998 0 1 AuxInfo=1/0/N:15,16,18,20,5,4,13,14,22,19,7,9,17,6,11,21,8,12,10,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClSNCCC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s2s8;s9;s2s11;s8;s10;s3;s3;s11;s13;s12;s14s18;s1s17;s19s21;s4;s4;s5;s5;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s14;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22360.inp" -scrdir="/scratch/" chk=000044135-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000073 0.062643 0.026421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.949876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.2598952094 276 632 276 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.7279999999998 AuxInfo=1/0/N:15,16,18,20,5,4,13,14,22,19,7,9,17,6,11,21,8,12,10,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClSNCCC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s2s8;s9;s2s11;s8;s10;s3;s3;s11;s13;s12;s14s18;s1s17;s19s21;s4;s4;s5;s5;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s14;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458070 0.000000 11.183903 6.937819 0.000000 7.618513 4.550660 3.887207 0.000000 8.829813 4.751628 2.528838 1.552970 0.000000 6.507826 3.239742 5.092985 1.528008 2.567131 0.000000 10.016958 6.289948 1.481247 2.554483 1.542715 3.925875 0.000000 7.098394 2.858817 5.589117 2.572498 3.183348 1.493854 4.573511 0.000000 5.265014 3.209464 6.016734 2.490850 3.580487 1.375807 4.870776 2.548013 0.000000 7.101894 1.847729 6.420603 3.820893 4.143487 2.579544 5.622795 1.425564 3.203069 0.000000 4.127314 2.841815 7.363517 3.926932 4.921753 2.590484 6.291704 3.198837 1.474861 3.300241 0.000000 4.622823 1.841605 7.833794 4.733473 5.437633 3.268217 6.929638 3.334013 2.564333 2.804685 1.425426 0.000000 8.069882 4.158300 5.711036 3.013297 3.581677 2.518641 4.664541 1.427239 3.706822 2.429083 4.433748 4.635496 0.000000 8.039052 2.792291 7.228305 4.972700 5.160801 3.869689 6.541825 2.477058 4.573693 1.412852 4.546002 3.853139 2.807880 0.000000 11.867504 6.964331 1.476742 4.526566 3.079457 5.516867 2.471954 5.623644 6.615027 6.283372 7.865415 8.123046 5.569162 6.827872 0.000000 12.226352 8.364464 1.477202 4.980510 3.828232 6.329951 2.450544 6.932071 7.179020 7.847799 8.576663 9.161390 6.960390 8.662451 2.443347 0.000000 2.788472 4.150175 8.458700 4.900348 6.062018 3.741624 7.307720 4.453817 2.486064 4.629323 1.426456 2.440951 5.537556 5.779645 9.088946 9.567153 0.000000 8.910493 4.661576 6.600041 4.379377 4.717511 3.829468 5.733056 2.480814 4.940991 2.816936 5.429101 5.341519 1.408864 2.436786 6.170998 7.860580 6.533578 0.000000 4.102771 2.803545 9.223857 6.122205 6.847320 4.648169 8.339463 4.608229 3.848163 3.892561 2.470932 1.412441 5.811869 4.636753 9.488103 10.553385 2.818808 6.341594 0.000000 8.905423 4.123980 7.310238 5.205662 5.406318 4.366151 6.593238 2.873345 5.301278 2.451115 5.484008 5.027297 2.444672 1.411527 6.775819 8.669753 6.646937 1.413377 5.842561 0.000000 1.826332 4.632999 9.742088 6.237907 7.335274 4.976401 8.640226 5.456291 3.780913 5.338704 2.453025 2.796541 6.540094 6.310207 10.307595 10.890845 1.402509 7.359764 2.418013 7.266994 0.000000 2.794854 4.131842 10.113653 6.785608 7.704022 5.376130 9.125038 5.552106 4.344263 5.069393 2.871224 2.456026 6.687675 5.850024 10.517330 11.366425 2.460579 7.303856 1.412529 6.941397 1.408533 0.000000 7.344165 5.129218 4.137911 1.106551 2.182891 2.161484 2.796722 3.493949 2.546181 4.678876 4.009492 5.036698 4.027939 5.924103 5.070466 5.018856 4.744222 5.421309 6.373774 6.240723 6.133131 6.859131 0.000000 8.096768 5.290637 4.156581 1.109729 2.174731 2.184665 2.732534 2.832932 3.233837 4.227210 4.597103 5.429236 2.731070 5.185821 4.682131 5.113956 5.469168 4.054977 6.779874 5.124580 6.800307 7.395070 1.771809 0.000000 9.220436 4.482326 2.848322 2.179481 1.105844 2.770946 2.191755 2.822395 3.982364 3.628761 5.171508 5.448035 3.039829 4.422977 2.829735 4.256824 6.433243 3.950283 6.832438 4.561961 7.622294 7.826064 3.089927 2.547254 0.000000 8.650677 4.433130 2.719932 2.191372 1.105574 2.836461 2.169933 3.582313 3.534071 4.269076 4.761048 5.183238 4.306359 5.384410 3.371291 4.025016 5.917374 5.411171 6.556249 5.879703 7.131181 7.436483 2.517092 3.092647 1.779615 0.000000 9.784163 6.731871 2.097418 2.730101 2.167288 4.179553 1.108298 5.116276 4.874956 6.224611 6.326459 7.136048 5.323841 7.276148 3.399157 2.565001 7.179594 6.516330 8.523332 7.407570 8.545619 9.170155 2.511926 2.976412 3.092440 2.535194 0.000000 10.384874 6.794880 2.164738 2.805991 2.185423 4.209220 1.125085 4.673554 5.287628 5.842806 6.715840 7.388880 4.424196 6.624701 2.749651 2.822086 7.697467 5.407768 8.796881 6.441076 9.043366 9.560699 3.178435 2.516455 2.523325 3.096685 1.790916 0.000000 5.267203 4.161597 5.958206 2.597660 3.728013 2.101648 4.781402 3.498516 1.099918 4.270045 2.163167 3.420543 4.522992 5.648945 6.780745 6.962022 2.672983 5.842577 4.583253 6.323535 4.043901 4.851797 2.167341 3.365729 4.392345 3.614518 4.536426 5.262180 0.000000 8.340724 5.035961 5.432581 2.715631 3.449706 2.708543 4.247919 2.180166 3.912197 3.425538 4.857786 5.329731 1.094584 3.902231 5.428116 6.532422 5.822826 2.161842 6.547166 3.429033 6.943050 7.286704 3.645047 2.058793 3.105988 4.355220 4.822911 3.813310 4.514920 0.000000 11.277398 6.022044 2.130387 4.218064 2.751990 4.942031 2.747500 4.874758 6.059611 5.366358 7.197605 7.306128 4.922318 5.855460 1.102659 3.399483 8.494961 5.446669 8.637257 5.891442 9.642996 9.738059 4.913728 4.487434 2.206093 2.957199 3.762928 3.115154 6.374539 4.981637 0.000000 12.758176 7.678169 2.117294 5.551749 4.055132 6.500762 3.417122 6.597075 7.541322 7.134873 8.751080 8.935869 6.593840 7.625290 1.104623 2.640566 9.990595 7.115915 10.271391 7.614674 11.180571 11.338510 6.034021 5.767966 3.821700 4.150755 4.205811 3.762731 7.685098 6.507092 1.781159 0.000000 12.287043 7.488801 2.175978 4.776580 3.529836 5.820239 2.793816 5.792412 7.027755 6.552349 8.305391 8.602866 5.456284 6.965346 1.121257 2.807797 9.508864 5.938970 9.976012 6.683762 10.748879 10.989695 5.395712 4.668974 3.163682 4.097399 3.758360 2.598016 7.231278 5.192037 1.800579 1.800772 0.000000 12.709499 8.956080 2.181574 5.287694 4.289956 6.705594 2.801545 7.219117 7.650288 8.231549 9.084466 9.717266 7.030000 8.959975 2.791751 1.120836 10.051508 7.862707 11.125775 8.794190 11.403525 11.920801 5.381256 5.182674 4.622715 4.727164 2.972931 2.713863 7.457001 6.477006 3.826495 3.072340 2.694295 0.000000 13.061167 8.918367 2.121503 5.911068 4.627635 7.175433 3.403500 7.709441 8.011048 8.502364 9.360062 9.845856 7.778510 9.259878 2.669408 1.104843 10.395873 8.593350 11.216876 9.302174 11.684699 12.087907 5.980236 6.115659 4.943514 4.666498 3.578390 3.828798 7.822027 7.436790 3.645638 2.386030 3.144941 1.798855 0.000000 11.891591 8.553263 2.122332 4.986930 4.037264 6.377324 2.676822 7.193641 7.053019 8.165547 8.460174 9.167315 7.338876 9.113797 3.397522 1.104805 9.329147 8.374494 10.541228 9.210774 10.666908 11.245107 4.780104 5.193110 4.706233 4.121715 2.309241 3.178481 6.671892 6.861745 4.228900 3.639821 3.823442 1.800364 1.787233 0.000000 8.270324 2.872318 8.007131 5.915958 6.017141 4.743629 7.429470 3.456952 5.274917 2.166401 5.014568 4.045082 3.902276 1.094553 7.547929 9.466366 6.206111 3.435325 4.560140 2.182408 6.533601 5.845334 6.824987 6.218710 5.274219 6.100893 8.166528 7.589555 6.359980 4.996644 6.517303 8.254477 7.754410 9.826147 9.989897 9.930231 0.000000 2.909377 5.022089 8.415503 4.816429 6.104577 3.927852 7.184755 4.865783 2.680114 5.314318 2.184467 3.437136 5.818027 6.511671 9.179897 9.400944 1.094487 6.931307 3.913226 7.243548 2.170250 3.446568 4.458750 5.300346 6.617418 6.031168 6.916068 7.529768 2.473262 5.901424 8.702832 10.108003 9.561886 9.836606 10.284156 9.067614 7.054371 0.000000 9.736316 5.756841 6.978977 5.016021 5.335033 4.690115 6.129230 3.465485 5.840826 3.912264 6.395940 6.388507 2.171587 3.433358 6.466303 8.129105 7.424788 1.095400 7.362952 2.180821 8.265966 8.265335 6.039809 4.481195 4.561852 6.149453 6.934765 5.616817 6.670100 2.481233 5.856385 7.404321 6.046987 7.982599 8.870412 8.698493 4.348246 7.738643 0.000000 4.969234 2.905374 9.716466 6.847333 7.413592 5.363025 8.940173 5.097716 4.730984 4.114485 3.455273 2.170317 6.260267 4.592999 9.847358 11.096416 3.913001 6.592718 1.094246 5.869385 3.414936 2.174691 7.199773 7.508581 7.271610 7.086136 9.217121 9.409662 5.532395 7.109406 8.923726 10.571268 10.350030 11.690424 11.693346 11.159185 4.258924 5.007445 7.619929 0.000000 9.730195 4.967963 8.138397 6.265732 6.390990 5.461257 7.510945 3.968479 6.378312 3.442783 6.478587 5.915216 3.440992 2.177790 7.462187 9.478205 7.602911 2.185408 6.585253 1.095155 8.119528 7.688972 7.313971 6.130400 5.481205 6.868724 8.376173 7.303275 7.410022 4.336343 6.572775 8.234745 7.297462 9.555354 10.059009 10.089149 2.517946 8.233983 2.523309 6.478961 0.000000 2.931095 4.987396 11.178025 7.876938 8.779702 6.457571 10.210184 6.560134 5.437244 5.976551 3.964522 3.450804 7.657962 6.617140 11.556816 12.439105 3.449775 8.174953 2.186997 7.712722 2.182746 1.093318 7.947665 8.473775 8.874506 8.490074 10.256883 10.648456 5.919398 8.288071 10.751879 12.359019 12.036690 13.005486 13.143602 12.315952 6.481925 4.345856 9.118677 2.520163 8.370953 0.000000 C19H20ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.7279999999998 AuxInfo=1/0/N:15,16,18,20,5,4,13,14,22,19,7,9,17,6,11,21,8,12,10,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClSNCCC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s2s8;s9;s2s11;s8;s10;s3;s3;s11;s13;s12;s14s18;s1s17;s19s21;s4;s4;s5;s5;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s14;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571363 0.1132126 0.0966110 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13531 LenP2D= 41469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 260 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1647.25816086030 -1647.35896670489 -0.100805844590 -1647.59187188461 -0.232905179719 -1647.58943965641 0.002432228197 -1647.60499591252 -0.015556256104 -1647.61022663144 -0.005230718920 -1647.61027840026 -0.000051768827 -1647.61030171659 -0.000023316328 -1647.61048010142 -0.000178384829 -1647.61048006678 0.000000034645 -1647.61048042076 -0.000000353982 -1647.61048060284 -0.000000182085 -1647.61048064477 -0.000000041925 -1647.61048064577 -0.000000000997 -1647.61048064590 -0.000000000135 -1647.61048064593 -0.000000000025 -1647.61048065 16 1.641052208511e+03 -7.696054441602e+03 2.495131857235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271982. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.46D+02 1.43D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.40D+02 2.43D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.69D-01 1.15D-01. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.79D-04 3.45D-03. 82 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.25D-07 2.05D-05. 12 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.80D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.65D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.245 39.022 246.994 -25.998 13.186 175.300 539.218 85.763 473.900 -74.018 45.131 351.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4369.400S 2017-05-11T12:42:11.000+02:00 -100.70371 -88.09223 -13.98653 -9.97147 -9.94636 -9.94539 -9.93704 -9.93280 -9.92930 -9.92550 -9.92441 -9.92432 -9.91854 -9.91821 -9.91809 -9.91755 -9.91729 -9.91428 -9.90794 -9.90650 -9.90608 -9.89168 -9.18272 -7.69363 -7.00848 -6.99476 -6.99443 -5.71697 -5.71229 -5.70221 -0.83230 -0.81828 -0.80078 -0.77355 -0.75031 -0.72459 -0.71195 -0.69412 -0.68095 -0.66976 -0.63283 -0.63049 -0.61954 -0.58285 -0.56603 -0.55656 -0.54011 -0.53034 -0.51179 -0.50242 -0.45893 -0.45347 -0.44340 -0.42995 -0.42329 -0.42008 -0.41391 -0.40459 -0.40338 -0.40016 -0.38805 -0.38580 -0.37918 -0.36028 -0.35677 -0.35470 -0.34671 -0.34309 -0.34162 -0.33511 -0.32398 -0.32019 -0.31888 -0.31360 -0.31063 -0.30672 -0.29023 -0.28643 -0.28269 -0.27023 -0.26474 -0.24574 -0.24285 -0.22787 -0.20846 -0.19510 -0.15748 -0.08350 -0.05527 -0.05050 -0.04590 -0.01771 -0.00040 0.01898 0.03085 0.07179 0.07399 0.08200 0.09424 0.09944 0.10793 0.11222 0.11645 0.11901 0.12219 0.12451 0.12866 0.13282 0.13803 0.14221 0.15104 0.15374 0.15772 0.15905 0.17300 0.17681 0.18419 0.18800 0.18947 0.19854 0.20174 0.20453 0.20973 0.21637 0.22034 0.22381 0.23256 0.24080 0.24342 0.24628 0.24900 0.25840 0.26464 0.26893 0.27303 0.28418 0.28985 0.29326 0.30180 0.31006 0.31656 0.32041 0.32450 0.32842 0.33043 0.33768 0.34226 0.35056 0.35422 0.35466 0.35804 0.36184 0.36538 0.37037 0.37625 0.38106 0.38442 0.38956 0.39200 0.39655 0.40102 0.40549 0.41303 0.41648 0.42260 0.42806 0.43563 0.43674 0.44928 0.45603 0.46772 0.47415 0.48913 0.50222 0.50537 0.51484 0.52043 0.53102 0.53346 0.54624 0.54986 0.57161 0.57540 0.58753 0.59479 0.60404 0.60989 0.61077 0.62186 0.63873 0.65702 0.67074 0.67292 0.68081 0.69367 0.69857 0.74012 0.74284 0.76292 0.78085 0.79403 0.81025 0.82921 0.84142 0.84601 0.87420 0.88842 0.90331 0.90740 0.92676 0.93017 0.94282 0.94436 0.95394 0.96878 0.98014 0.99906 1.00245 1.01550 1.02974 1.04051 1.04578 1.04962 1.07474 1.09529 1.10450 1.11630 1.12122 1.12847 1.13645 1.14161 1.17596 1.18156 1.18823 1.21834 1.23244 1.24508 1.28477 1.30149 1.32363 1.33786 1.37718 1.42534 1.45289 1.47600 1.54643 5.14797 5.18875 5.25431 5.87509 5.90672 5.91090 7.52125 8.81350 22.27010 22.39624 22.48974 22.51840 22.53478 22.55852 22.57326 22.58311 22.59590 22.59993 22.65264 22.65387 22.67310 22.67355 22.67806 22.70279 22.75773 22.77078 22.78415 31.53668 191.78703 217.71560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062276 0.246608 -0.078198 -0.580238 -0.391351 0.397803 -0.334887 0.374434 -0.503065 -0.402365 0.520933 -0.401081 -0.389962 -0.230368 -0.626327 -0.616155 -0.358269 -0.249507 -0.222088 -0.239313 -0.118240 -0.234139 0.215741 0.199636 0.225690 0.237516 0.208443 0.166860 0.224984 0.236930 0.236601 0.219731 0.182940 0.184865 0.222343 0.225031 0.257440 0.267448 0.231590 0.259109 0.235038 0.260117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S N C C C C C C C C C C C C C C C C C C C -0.062276 0.246608 -0.078198 -0.164861 0.071855 0.397803 0.040415 0.374434 -0.278081 -0.402365 0.520933 -0.401081 -0.153032 0.027072 0.012944 0.016084 -0.090821 -0.017918 0.037021 -0.004275 -0.118240 0.025978 0.00000 1.07354467e+00 5.09258298e-01 -6.88543427e-01 3.28244948e+02 3.90217895e+01 2.46993620e+02 -2.59982008e+01 1.31864305e+01 1.75300315e+02 -4.4566 -2.6250 -0.0018 -0.0013 0.0011 4.7472 20.7182 26.7245 31.1677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6424 26.6723 31.0273 41.3909 80.5596 89.5627 97.3607 111.5904 115.8986 148.8473 164.6452 217.4779 227.8013 237.0416 243.1357 257.5191 276.0124 291.5319 316.0503 333.1861 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