Gaussian 09 GINC-KIMIK2025 CBGUSER 000179312 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 474.68762879999974 0 1 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30443.inp" -scrdir="/scratch/" chk=000179312.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000179312 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 35 32 19 19 19 19 19 19 19 19 19 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 0 2 2 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 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 1 2 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 26 26 29 20 29 27 27 27 28 28 28 30 30 30 16 15 16 20 20 26 18 19 31 17 21 22 32 33 34 35 36 37 23 38 24 39 25 28 25 27 40 29 30 1.6741 1.7969 1.7556 1.3411 1.3433 1.3421 1.3413 1.342 1.3433 1.3438 1.3419 1.3419 1.2448 1.5165 1.3995 1.4124 1.3189 1.4113 1.525 1.525 1.1239 1.4896 1.4012 1.4012 1.0973 1.1042 1.095 1.0954 1.0972 1.1041 1.4 1.0958 1.4003 1.0961 1.403 1.507 1.4028 1.5071 1.0978 1.3713 1.4977 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 20 15 15 16 20 13 13 13 18 18 19 12 12 13 16 16 21 15 15 15 32 32 33 15 15 15 35 35 36 2 2 13 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 14 14 29 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 9 9 9 10 10 11 2 13 13 13 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 29 16 20 20 26 18 19 31 19 31 31 13 17 17 21 22 22 32 33 34 33 34 34 35 36 37 36 37 37 13 14 14 23 38 38 24 39 39 25 28 28 25 27 27 24 40 40 29 30 30 4 5 24 5 24 24 7 8 23 8 23 23 2 26 26 10 11 26 11 26 26 87.6583 124.4817 121.4825 114.0345 110.018 109.5267 109.6553 106.5196 112.4897 109.3391 109.1307 118.1607 122.047 119.7923 119.5845 119.2024 121.1375 110.9537 111.934 112.7543 106.3311 107.7595 106.7687 112.683 110.9338 112.0356 107.7302 106.7556 106.3652 114.8679 115.3437 129.7883 119.1678 119.5217 121.31 119.1506 119.5111 121.3376 120.3567 121.1136 118.5295 120.3667 121.1109 118.522 119.8135 120.0871 120.0993 115.8334 116.8373 127.3293 103.8671 104.0275 115.9918 104.2568 113.5715 113.8174 104.0127 103.8574 115.9672 104.2675 113.8494 113.5768 121.9515 126.9019 111.1466 103.8438 103.8417 114.0468 104.2952 114.7409 114.7427 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 29 29 20 20 16 16 16 20 20 20 15 15 20 20 15 15 16 16 26 26 20 20 13 13 13 19 19 19 31 31 31 13 13 13 18 18 18 31 31 31 12 12 13 13 16 16 22 22 16 16 21 21 17 17 38 38 17 17 39 39 21 21 28 28 21 21 21 25 25 25 22 22 27 27 22 22 22 25 25 25 14 14 30 30 14 14 14 29 29 29 2 2 2 2 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 20 20 29 29 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 26 26 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 27 27 27 27 27 27 29 29 29 29 30 30 30 30 30 30 13 14 1 26 18 19 31 18 19 31 12 17 12 17 2 14 2 14 2 13 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 22 21 22 23 38 23 38 24 39 24 39 25 28 25 28 25 27 25 27 24 40 24 40 6 7 8 6 7 8 23 40 23 40 3 4 5 3 4 5 1 2 1 2 9 10 11 9 10 11 179.9494 0.0621 -179.9924 -0.0442 -117.3394 118.7678 0.8039 63.1009 -60.7919 -178.7558 -178.8523 1.1824 0.7365 -179.2287 179.0489 -1.0836 -0.5537 179.3138 -0.0602 -179.9272 0.0244 -179.9852 175.2198 -66.1731 54.2357 -62.5659 56.0411 176.45 58.8475 177.4546 -62.1366 -53.4959 -174.3782 66.9184 -175.6374 63.4803 -55.2231 62.8303 -58.0519 -176.7553 -96.7016 80.1716 83.2622 -99.8645 177.708 -2.0481 0.8968 -178.8593 -177.8361 1.87 -1.013 178.6932 -0.4282 179.6883 179.3233 -0.5601 0.6619 -179.5476 -179.0387 0.7518 0.0921 -179.8057 179.9786 0.0808 -0.6994 119.9495 -120.9117 179.415 -59.9361 59.2028 -0.2105 179.6873 179.9937 -0.1086 1.1387 121.3793 -119.5238 -179.0671 -58.8264 60.2704 179.9672 0.0222 -0.0221 -179.9671 179.9226 -60.466 60.3126 -0.0883 119.5231 -119.6983 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-06 212 240 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 40 40 40 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= 21736 NPrTT= 112286 LenC2= 16212 LenP2D= 49164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.60D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00359 0.00435 0.00453 0.00636 0.00866 0.01012 0.01217 0.01495 0.01503 0.01611 0.01671 0.01876 0.01938 0.02035 0.02062 0.02076 0.02098 0.02130 0.02141 0.02304 0.02376 0.02867 0.04452 0.04701 0.04970 0.05487 0.05658 0.05720 0.05758 0.05886 0.06306 0.10435 0.10481 0.10535 0.10695 0.10862 0.11801 0.15702 0.15881 0.15969 0.16005 0.16006 0.16050 0.16077 0.16091 0.16219 0.18779 0.20433 0.22786 0.23408 0.23512 0.23525 0.23980 0.24310 0.24533 0.24954 0.24988 0.24998 0.25001 0.25006 0.25016 0.25025 0.25055 0.25093 0.25256 0.25540 0.25599 0.26081 0.26519 0.27686 0.28517 0.29227 0.29926 0.30092 0.31308 0.31723 0.32461 0.32470 0.33208 0.33393 0.33455 0.33834 0.33972 0.34039 0.34064 0.34203 0.34224 0.34316 0.34747 0.35667 0.41081 0.41659 0.42284 0.42479 0.44472 0.45285 0.45539 0.45693 0.46441 0.47961 0.50164 0.54514 0.55920 0.56173 0.56534 0.56603 0.56779 0.56848 0.57506 0.60006 0.64824 0.67977 0.86104 RFO step: Lambda=-3.07902382D-06. 1 2 3 0.00159274 0.00000300 0.00000000 0.00001176 0.00001141 0.00001141 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 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 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 3.35595 3.49464 3.44079 2.66070 2.68457 2.67767 2.66672 2.67750 2.68210 2.65720 2.67908 2.68399 2.40482 2.88698 2.66144 2.66051 2.49963 2.64095 2.91496 2.91852 2.08351 2.84696 2.67342 2.67407 2.08771 2.07870 2.08802 2.08754 2.08763 2.07941 2.66527 2.06620 2.66288 2.06675 2.66629 2.84729 2.66831 2.84844 2.06846 2.61630 2.83277 1.49930 2.13307 2.06333 2.07880 1.97097 1.96293 1.93816 1.81227 1.97073 1.89892 1.87114 2.11327 2.06997 2.09967 2.14126 2.04635 2.08706 1.89893 1.93666 1.95545 1.89712 1.88268 1.89146 1.94314 1.89370 1.94621 1.88428 1.90503 1.88966 2.14031 1.99749 2.14539 2.09183 2.10677 2.08426 2.09304 2.08523 2.10479 2.11032 2.10219 2.07067 2.10939 2.10377 2.07003 2.07408 2.10535 2.10370 2.00920 2.01857 2.25540 1.86242 1.86709 1.97032 1.84683 1.95200 1.95747 1.86448 1.86217 1.96745 1.84730 1.96002 1.95457 2.06475 2.27074 1.94770 1.86580 1.86384 1.97677 1.84742 1.95273 1.94950 3.12882 -0.01301 -3.12999 0.01239 -2.08956 1.96599 -0.03963 1.18881 -1.03883 -3.04445 -2.85772 0.30956 0.14593 -2.96997 2.94666 -0.19467 -0.06252 3.07933 0.01017 -3.13166 0.00004 -3.13640 2.97818 -1.21861 0.89814 -1.09473 0.99167 3.10841 0.98038 3.06678 -1.09966 -0.91479 -2.98600 1.21751 -3.13818 1.07379 -1.00587 1.05384 -1.01737 -3.09704 -2.26150 0.73946 0.85504 -2.42719 3.01943 -0.09451 0.02163 -3.09232 -3.04468 0.08067 -0.03916 3.08618 0.00740 -3.13433 3.12170 -0.02003 0.02809 -3.11531 -3.09707 0.04271 -0.01863 3.13397 3.12310 -0.00749 -0.00133 2.10584 -2.10152 3.14014 -1.03589 1.03994 0.00083 3.13143 -3.13900 -0.00840 -0.08517 2.01553 -2.19595 3.05465 -1.12783 0.94387 3.13232 -0.01018 -0.01526 3.12542 -3.10008 -0.98980 1.07776 0.04753 2.15781 -2.05781 0.00001 -0.00002 0.00002 -0.00006 0.00015 -0.00007 -0.00004 0.00000 0.00001 -0.00009 0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00010 -0.00007 -0.00005 0.00001 0.00003 -0.00004 0.00008 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00008 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00046 -0.00048 0.00000 -0.00005 0.00005 0.00000 -0.00012 0.00013 -0.00004 0.00019 0.00008 -0.00006 0.00013 -0.00030 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00008 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00008 0.00001 0.00009 0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00009 -0.00013 -0.00008 0.00001 -0.00017 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00005 0.00005 -0.00012 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00004 -0.00004 -0.00005 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00008 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00007 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00001 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0.00080 0.00081 0.00069 0.00083 0.00076 0.00064 0.00077 0.00017 0.00015 0.00012 0.00017 0.00015 0.00012 0.00022 0.00020 0.00017 -0.00015 -0.00003 -0.00014 -0.00002 0.00026 0.00023 0.00013 0.00010 -0.00022 -0.00017 -0.00010 -0.00005 -0.00002 0.00015 0.00000 0.00018 -0.00002 0.00062 -0.00008 0.00056 -0.00010 -0.00003 -0.00027 -0.00020 -0.00156 -0.00157 -0.00161 -0.00139 -0.00140 -0.00144 0.00012 0.00005 -0.00050 -0.00057 -0.00431 -0.00467 -0.00432 -0.00368 -0.00404 -0.00369 0.00005 0.00020 -0.00007 0.00008 0.00126 0.00126 0.00125 0.00138 0.00138 0.00137 3.35594 3.49460 3.44088 2.66088 2.68458 2.67741 2.66664 2.67753 2.68212 2.65709 2.67911 2.68406 2.40490 2.88693 2.66137 2.66057 2.49960 2.64098 2.91496 2.91855 2.08348 2.84694 2.67350 2.67400 2.08771 2.07870 2.08801 2.08754 2.08762 2.07941 2.66521 2.06621 2.66300 2.06674 2.66635 2.84730 2.66817 2.84844 2.06847 2.61628 2.83275 1.49927 2.13310 2.06330 2.07881 1.97096 1.96292 1.93819 1.81231 1.97073 1.89890 1.87111 2.11326 2.06988 2.09977 2.14126 2.04638 2.08705 1.89892 1.93667 1.95546 1.89702 1.88267 1.89155 1.94313 1.89372 1.94620 1.88429 1.90501 1.88968 2.14029 1.99754 2.14536 2.09182 2.10674 2.08430 2.09304 2.08524 2.10479 2.11033 2.10224 2.07062 2.10940 2.10353 2.07026 2.07409 2.10530 2.10374 2.00920 2.01858 2.25540 1.86227 1.86718 1.97010 1.84707 1.95200 1.95754 1.86445 1.86221 1.96748 1.84728 1.96003 1.95454 2.06481 2.27067 1.94770 1.86583 1.86383 1.97678 1.84744 1.95267 1.94951 3.12873 -0.01294 -3.13001 0.01224 -2.08946 1.96608 -0.03954 1.18890 -1.03875 -3.04437 -2.85823 0.30904 0.14542 -2.97049 2.94695 -0.19456 -0.06223 3.07944 0.01020 -3.13147 -0.00010 -3.13645 2.97897 -1.21794 0.89894 -1.09392 0.99236 3.10924 0.98114 3.06741 -1.09889 -0.91462 -2.98586 1.21763 -3.13801 1.07394 -1.00576 1.05406 -1.01718 -3.09687 -2.26165 0.73943 0.85489 -2.42721 3.01969 -0.09428 0.02176 -3.09222 -3.04490 0.08050 -0.03927 3.08614 0.00737 -3.13418 3.12170 -0.01985 0.02807 -3.11469 -3.09715 0.04328 -0.01873 3.13394 3.12282 -0.00770 -0.00289 2.10426 -2.10314 3.13875 -1.03729 1.03850 0.00095 3.13148 -3.13950 -0.00897 -0.08948 2.01086 -2.20027 3.05097 -1.13187 0.94018 3.13237 -0.00999 -0.01533 3.12550 -3.09882 -0.98854 1.07901 0.04890 2.15919 -2.05644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000480 0.000066 0.009408 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.585852e-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 1 2 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 26 26 29 20 29 27 27 27 28 28 28 30 30 30 16 15 16 20 20 26 18 19 31 17 21 22 32 33 34 35 36 37 23 38 24 39 25 28 25 27 40 29 30 1.7759 1.8493 1.8208 1.408 1.4206 1.417 1.4112 1.4169 1.4193 1.4061 1.4177 1.4203 1.2726 1.5277 1.4084 1.4079 1.3227 1.3975 1.5425 1.5444 1.1025 1.5065 1.4147 1.4151 1.1048 1.1 1.1049 1.1047 1.1047 1.1004 1.4104 1.0934 1.4091 1.0937 1.4109 1.5067 1.412 1.5073 1.0946 1.3845 1.499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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|-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 = 0.0001|-DE/DX = 0.0|-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 20 15 15 16 20 13 13 13 18 18 19 12 12 13 16 16 21 15 15 15 32 32 33 15 15 15 35 35 36 2 2 13 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 14 14 29 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 9 9 9 10 10 11 2 13 13 13 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 29 16 20 20 26 18 19 31 19 31 31 13 17 17 21 22 22 32 33 34 33 34 34 35 36 37 36 37 37 13 14 14 23 38 38 24 39 39 25 28 28 25 27 27 24 40 40 29 30 30 4 5 24 5 24 24 7 8 23 8 23 23 2 26 26 10 11 26 11 26 26 85.9034 122.2158 118.2199 119.1067 112.9283 112.4678 111.0485 103.8352 112.9147 108.8003 107.2086 121.0813 118.6005 120.3023 122.6853 117.2471 119.5796 108.8004 110.9626 112.0389 108.697 107.8699 108.3724 111.3336 108.5011 111.5097 107.9613 109.1503 108.2695 122.6306 114.4478 122.9216 119.8529 120.7088 119.4195 119.9225 119.4751 120.5958 120.9124 120.4467 118.6409 120.8592 120.5369 118.6038 118.8362 120.6274 120.5333 115.1187 115.6554 129.2251 106.7091 106.9764 112.8909 105.8154 111.8412 112.1547 106.8271 106.6946 112.7267 105.8428 112.3008 111.9887 118.3012 130.1038 111.595 106.9024 106.7903 113.2608 105.8495 111.8833 111.698 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-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 29 29 20 20 16 16 16 20 20 20 15 15 20 20 15 15 16 16 26 26 20 20 13 13 13 19 19 19 31 31 31 13 13 13 18 18 18 31 31 31 12 12 13 13 16 16 22 22 16 16 21 21 17 17 38 38 17 17 39 39 21 21 28 28 21 21 21 25 25 25 22 22 27 27 22 22 22 25 25 25 14 14 30 30 14 14 14 29 29 2 2 2 2 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 20 20 29 29 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 26 26 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 27 27 27 27 27 27 29 29 29 29 30 30 30 30 30 13 14 1 26 18 19 31 18 19 31 12 17 12 17 2 14 2 14 2 13 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 22 21 22 23 38 23 38 24 39 24 39 25 28 25 28 25 27 25 27 24 40 24 40 6 7 8 6 7 8 23 40 23 40 3 4 5 3 4 5 1 2 1 2 9 10 11 9 10 179.2684 -0.7453 -179.3354 0.7098 -119.723 112.643 -2.2706 68.1136 -59.5205 -174.4341 -163.7351 17.7365 8.3613 -170.167 168.8311 -11.154 -3.582 176.4329 0.5829 -179.4309 0.0025 -179.7027 170.6373 -69.821 51.4597 -62.7234 56.8183 178.099 56.1718 175.7135 -63.0058 -52.4138 -171.0855 69.7583 -179.8045 61.5238 -57.6324 60.3805 -58.2911 -177.4473 -129.5743 42.3679 48.9901 -139.0677 173.0008 -5.4152 1.2393 -177.1766 -174.4472 4.6219 -2.2438 176.8253 0.4239 -179.5838 178.8603 -1.1474 1.6094 -178.4942 -177.4491 2.4474 -1.0674 179.5631 178.9402 -0.4293 -0.0759 120.6556 -120.4085 179.9165 -59.3519 59.584 0.0473 179.4175 -179.8512 -0.481 -4.8801 115.4816 -125.8189 175.0187 -64.6196 54.0799 179.4685 -0.5835 -0.8746 179.0735 -177.6216 -56.7113 61.7513 2.723 123.6333 -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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 0 474.68762879999974 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999212 0.000000 9.992908 7.275446 0.000000 11.336132 8.450529 2.113403 0.000000 11.087920 8.242948 2.114743 2.119802 0.000000 10.067207 7.356544 7.259477 6.528938 6.547912 0.000000 11.142098 8.299908 6.547126 5.679578 5.289389 2.114619 0.000000 11.381031 8.498983 6.530602 5.258165 5.688114 2.113385 2.119864 0.000000 2.835359 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2.185580 2.927841 4.392308 4.130447 1.093388 3.441882 2.167880 3.909770 3.437877 6.089754 5.416922 2.733134 6.426984 7.143281 2.439812 3.392716 3.849215 2.240207 4.812922 4.741302 5.075977 0.000000 8.151633 5.128879 2.410634 3.736500 3.828980 6.109906 6.070765 6.104436 9.461650 8.990783 8.710947 2.681636 3.899513 6.124839 4.566097 2.672708 2.172902 5.863682 5.171093 4.899962 3.433684 1.093676 3.908504 2.179588 3.445548 7.079321 2.755275 5.414766 6.819094 8.465847 3.998495 6.417699 6.590651 5.852870 4.588188 5.788881 5.968734 4.343868 0.000000 11.539441 8.481727 4.094969 2.944063 2.783564 4.101178 2.870906 2.864497 12.313772 11.135837 11.396577 6.069215 6.340224 8.682428 6.240843 5.434124 3.934090 6.825653 7.240250 7.688627 3.447291 3.445837 2.182306 2.182267 1.094583 9.916714 2.716539 2.717556 10.008039 11.116098 5.223386 6.886178 7.883108 6.427268 7.131717 7.317304 8.252324 4.340948 4.350985 0.000000 0.2245437 0.0560914 0.0496683 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= 305 305 305 305 305 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 21736 NPrTT= 112286 LenC2= 16054 LenP2D= 48798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.34D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 303 303 303 303 303 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2554.55452494766 -2554.48504377136 0.069481176301 -2554.93978111441 -0.454737343047 -2554.86892219563 0.070858918783 -2555.06152022828 -0.192598032657 -2555.08211520671 -0.020594978424 -2555.08687498989 -0.004759783181 -2555.08733931992 -0.000464330034 -2555.08737824455 -0.000038924629 -2555.08750047340 -0.000122228854 -2555.08750233913 -0.000001865727 -2555.08750128670 0.000001052429 -2555.08750536905 -0.000004082351 -2555.08750567019 -0.000000301142 -2555.08750569078 -0.000000020586 -2555.08750569168 -0.000000000897 -2555.08750569162 0.000000000058 -2555.08750569172 -0.000000000098 -2555.08750569 18 2.548210088650e+03 -1.291783010876e+04 4.374491660838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24118082e+00 2.47217913e-01 -5.88038800e-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 17 16 9 9 9 9 9 9 9 9 9 8 7 7 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 0.032139782 -0.017084003 0.044751255 0.025286186 -0.016063169 0.042627853 0.051313744 0.038298147 0.030575354 -0.029113261 0.023631908 -0.063236662 -0.046410933 -0.037121450 0.042740533 0.056853607 -0.040377610 -0.014126062 -0.047672423 -0.022891673 0.050565788 -0.029885052 0.039569606 -0.054378574 0.042883057 -0.019117871 0.051004832 -0.003232302 -0.042992425 -0.060317475 -0.006018986 0.072394109 -0.014570787 -0.040295118 -0.014174083 0.034553339 0.001697025 0.000254029 -0.001972650 0.003498197 0.001329881 -0.002927855 -0.006898720 -0.001603216 0.004126810 -0.014311472 0.015918101 -0.040581574 0.007194825 0.001337364 -0.001831782 0.009701686 -0.004793860 -0.008253460 0.009629033 0.009587259 -0.002027741 -0.006328330 0.001660095 -0.005278507 0.003536476 -0.006653161 -0.003649512 0.002532770 0.006571166 0.005131683 -0.000557664 -0.004055203 -0.001210012 -0.000528216 0.003243081 0.002776858 -0.011937682 0.000292511 -0.002513787 0.000647506 0.007210087 -0.017880389 0.020762218 -0.023193363 -0.009709632 0.017519023 0.022163513 0.016532667 -0.002266308 0.016763447 -0.041991390 -0.029667427 -0.007234327 0.016410524 0.011862496 -0.001261046 0.003515601 -0.004018081 0.002792612 -0.002984227 -0.000630919 0.002037318 0.002769639 -0.004536207 -0.005501167 0.001574983 -0.004520592 0.002478251 0.004791112 -0.004112865 -0.000065838 -0.004164472 -0.000584494 -0.003447263 0.000525870 -0.002440702 -0.000353871 -0.000988470 -0.002534126 0.000403187 -0.000467790 0.001444249 0.000048928 0.000088108 0.072394109 0.023388265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2555.17575226076 -2555.17677685291 -0.001024592149 -2555.17677589441 0.000000958498 -2555.17678104136 -0.000005146949 -2555.17707301285 -0.000291971483 -2555.17706342966 0.000009583190 -2555.17707753025 -0.000014100593 -2555.17707976828 -0.000002238035 -2555.17708035315 -0.000000584865 -2555.17708036806 -0.000000014911 -2555.17708036836 -0.000000000296 -2555.17708036846 -0.000000000099 -2555.17708037 12 2.545519199469e+03 -1.279457799681e+04 4.314779892894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. Fock matrices will be formed incrementally for 20 cycles. 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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-24.333929 -24.330007 -24.329995 -24.327776 -24.326468 -24.318626 -24.310819 -24.310284 -18.799871 -14.107590 -14.051939 -10.185367 -10.182356 -10.171079 -10.062775 -10.042465 -10.021844 -9.998889 -9.995829 -9.994253 -9.990503 -9.989144 -9.986387 -9.984487 -9.980693 -9.913223 -9.912729 -9.231043 -7.770446 -7.057714 -7.042718 -7.042022 -5.792626 -5.788124 -5.781582 -1.218450 -1.215625 -1.199901 -1.144468 -1.141562 -1.137217 -1.134140 -1.125469 -1.117438 -1.015935 -0.955304 -0.905995 -0.865611 -0.839301 -0.787930 -0.780363 -0.765884 -0.746980 -0.742797 -0.685322 -0.682108 -0.673664 -0.650464 -0.638874 -0.613695 -0.607733 -0.596375 -0.582096 -0.566764 -0.551874 -0.544241 -0.541300 -0.540527 -0.533528 -0.526582 -0.516232 -0.509469 -0.506675 -0.504600 -0.488649 -0.479398 -0.472752 -0.449288 -0.438307 -0.428904 -0.420478 -0.417986 -0.416462 -0.415126 -0.414187 -0.411530 -0.407693 -0.405350 -0.401999 -0.398363 -0.398030 -0.392914 -0.389513 -0.387968 -0.385854 -0.383488 -0.376562 -0.374940 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1.24100 1.32050 1.34422 0.39604 0.44760 0.46559 1.13102 0.86123 1.03115 0.91129 1.23652 1.32167 1.35258 0.40212 0.44598 0.46454 1.13104 0.86122 1.03195 0.91463 1.27674 1.26274 1.36563 0.42265 0.41432 0.47023 1.13104 0.86123 1.03165 0.91488 1.32145 1.35842 1.22525 0.44891 0.46730 0.39383 1.13103 0.86121 1.03289 0.90767 1.16942 1.40110 1.33902 0.35479 0.49522 0.45168 1.13104 0.86123 1.03187 0.91437 1.41461 1.23205 1.25865 0.49896 0.40014 0.40816 1.13104 0.86123 1.03181 0.91443 1.40883 1.17777 1.31818 0.49789 0.36986 0.44273 1.13256 0.85911 0.97536 0.88563 1.29305 1.02683 1.04466 0.42578 0.37948 0.21380 1.15925 0.83092 0.82341 0.75744 0.94962 1.13129 0.98305 0.05309 0.40882 0.07965 1.15969 0.83028 0.88005 0.76569 0.90675 0.90994 1.12742 -0.08212 0.29547 0.26594 1.17444 0.81407 0.74045 0.56632 0.94880 0.89683 0.71419 0.11533 0.02378 0.03589 1.17449 0.81390 0.78734 0.29225 0.89618 0.75682 0.84626 0.03077 0.19193 0.03417 1.17432 0.81386 0.75254 0.44474 0.89684 0.85776 0.85859 -0.07889 -0.04492 0.02449 1.17421 0.81433 0.72377 0.70807 0.95296 0.87675 0.89141 0.23435 0.14039 0.16569 1.17421 0.81431 0.72306 0.71330 0.94049 0.85779 0.92164 0.21731 0.13014 0.20242 1.17439 0.81418 0.76257 0.46665 0.86250 0.84762 0.84347 -0.03930 0.23905 0.16395 1.17437 0.81382 0.75161 0.61628 0.93183 0.85213 0.83116 0.13878 0.17777 0.17976 1.17439 0.81387 0.75343 0.63494 0.91221 0.84596 0.84919 0.11415 0.22069 0.19010 1.17428 0.81400 0.75560 0.39031 0.93283 0.85235 0.84778 -0.20444 0.03955 0.06952 1.17428 0.81401 0.75637 0.39231 0.91134 0.85811 0.86240 -0.17488 0.03120 0.04738 1.17437 0.81386 0.75344 0.61264 0.96705 0.82461 0.82072 0.20170 0.10939 0.13205 1.17423 0.81423 0.76251 0.23392 0.85086 0.89418 0.88267 -0.12367 0.21726 -0.15893 1.17486 0.81370 0.81162 0.36938 0.78998 0.76071 0.73833 0.10412 0.09168 0.08969 1.17487 0.81369 0.81045 0.38314 0.71215 0.78774 0.78811 0.10099 0.09518 0.09344 1.17445 0.81391 0.72716 0.91897 0.81178 0.85643 0.87667 0.12099 0.30174 0.07730 1.17487 0.81370 0.81172 0.37260 0.81934 0.70101 0.76588 0.09008 0.07005 0.11014 0.51945 0.24898 0.50819 0.26631 0.50478 0.21086 0.51151 0.28089 0.50938 0.27088 0.50817 0.26488 0.50612 0.21925 0.50958 0.20373 0.50541 0.18955 0.50674 0.19588 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 Cl S F F F F F F F F F O N N 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 0.073187 0.470556 -0.153170 -0.156740 -0.153654 -0.158104 -0.151149 -0.153963 -0.144029 -0.151094 -0.153780 -0.236271 -0.176535 -0.059117 -0.030096 0.175891 0.300675 -0.681933 -0.694664 -0.135080 -0.467496 -0.508919 0.328232 0.327477 -0.409818 0.452733 0.255922 0.240256 -0.679402 0.270621 0.231566 0.225493 0.284363 0.207600 0.219735 0.226959 0.274631 0.286698 0.305039 0.297380 0.00000 -5.51712808e-01 3.86103477e-01 -3.97497917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4023 0.9814 -1.0103 1.9876 -224.6019 -189.0591 -192.2633 1.0997 8.9547 -6.0618 -22.6271 12.9156 9.7115 1.0997 8.9547 -6.0618 -264.4716 -76.2701 -136.5394 -24.4592 -45.1356 3.1024 -25.0080 -21.3991 -37.7171 21.0242 -19230.8351 -1849.8220 -3271.1605 178.0183 44.6849 78.4571 -493.8378 -352.1293 -511.6418 -3467.4413 -3632.7139 -865.8760 -263.2872 -126.5171 19.3006 0 -2555.1770804 8.137E-9 8.224E-5 -16.8227157,9.6024672,7.2202486,0.8175995,6.6576361,-4.5067941 C01 [X(C16H10Cl1F9N2O1S1)] -0.5517128 0.3861035 -0.3974979 @ -0.000020906 -0.000002252 0.000034310 -0.000024621 -0.000005399 -0.000002874 -0.000019767 -0.000010540 -0.000069668 -0.000141997 0.000087085 -0.000050867 0.000009592 -0.000073698 -0.000232979 -0.000026371 0.000018895 0.000009837 0.000003018 -0.000008387 -0.000006591 -0.000013423 0.000005674 -0.000003025 -0.000063656 0.000024889 -0.000054405 -0.000005363 -0.000020232 -0.000029430 -0.000025685 0.000025812 -0.000027815 0.000000798 -0.000011685 0.000037136 -0.000015839 -0.000008107 0.000002836 0.000002556 0.000011969 -0.000010744 -0.000000162 -0.000016098 0.000012872 -0.000010311 0.000003899 -0.000066504 0.000015597 -0.000063101 -0.000069390 0.000001395 -0.000001907 0.000012288 0.000001126 0.000007335 -0.000006257 0.000030462 0.000016206 -0.000005211 0.000065173 0.000038120 0.000034974 0.000018027 0.000065676 -0.000179975 -0.000087975 0.000078814 -0.000049987 0.000356550 -0.000134493 0.000614018 -0.000089245 0.000142945 -0.000046157 0.000037632 -0.000054696 0.000040444 0.000044381 0.000098717 -0.000007968 0.000026501 -0.000026908 -0.000011319 0.000027395 0.000021183 -0.000012835 0.000051500 0.000001691 0.000080700 0.000006816 -0.000001887 -0.000001804 0.000003705 0.000005026 -0.000003445 -0.000000196 0.000006123 -0.000004788 -0.000005763 0.000004719 -0.000004968 0.000000983 -0.000000299 0.000004444 0.000000141 0.000002171 0.000004023 0.000000186 0.000002783 0.000003987 -0.000000199 -0.000011733 0.000012427 -0.000077228 -0.000079410 0.000000439 -0.000074828 -0.000138900 0.000054272 474.68762879999974 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000179312 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H10ClF9N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.68762879999974 0 1 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26753.inp" -scrdir="/scratch/" chk=000179312-Freq.chk nprocshared=4 mem=3GB #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 000179312 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 35 32 19 19 19 19 19 19 19 19 19 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 0 2 2 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 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| 0.000603 0.000093 0.129729 0.027375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.659230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3379.1018265772 336 784 336 121 121 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 40 40 40 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 0 474.68762879999974 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087899 0.000000 10.412029 7.452132 0.000000 11.818091 8.770310 2.269521 0.000000 11.697812 8.657993 2.270512 2.263433 0.000000 10.256200 7.646361 7.286483 6.629363 6.549075 0.000000 11.506498 8.695730 6.561709 5.794139 5.193601 2.270801 0.000000 11.787152 8.951799 6.613307 5.313188 5.640754 2.270807 2.262733 0.000000 3.016606 4.728765 11.843299 12.804680 13.051630 10.305856 12.021575 11.897732 0.000000 4.511904 4.932953 11.383986 11.995886 12.313127 8.617380 10.540386 10.284464 2.268539 0.000000 4.451865 4.906598 11.029731 11.706084 12.315925 9.525242 11.355542 10.828586 2.268983 2.264292 0.000000 5.648101 2.587061 4.993161 6.308915 6.071543 6.132356 6.701850 7.039219 7.124104 6.809606 6.810889 0.000000 5.608051 2.865271 6.259810 6.902663 7.208528 5.294532 6.597487 6.373916 6.020146 5.158948 5.202799 2.335271 0.000000 4.077844 2.682209 8.515150 9.237668 9.587296 6.972171 8.608483 8.344513 3.685144 2.903199 2.944078 4.081599 2.399174 0.000000 6.703645 4.258175 6.713793 6.876885 7.550319 4.876013 6.469997 5.759140 6.496449 5.257571 5.222528 3.722405 1.527725 2.868775 0.000000 6.158964 3.108584 5.044848 5.912710 5.963747 5.139916 5.971402 6.028265 7.104716 6.424530 6.480707 1.272577 1.408374 3.657989 2.571293 0.000000 7.652527 4.599507 4.189066 4.671117 4.741090 4.182428 4.708182 4.707806 8.489792 7.585271 7.716933 2.392623 2.528701 4.918033 3.009646 1.506544 0.000000 7.027762 4.955249 7.970036 7.954831 8.507654 4.453149 6.421417 5.729792 6.357950 4.668111 5.172091 4.776601 2.552360 3.058969 1.542532 3.655353 3.988934 0.000000 6.811320 4.709092 7.211186 7.364258 8.365019 6.245175 7.812324 6.834616 6.326928 5.311401 4.650558 4.544000 2.532584 3.066098 1.544414 3.584261 4.132927 2.572892 0.000000 4.244924 1.849283 7.307362 8.175295 8.387033 6.422874 7.800335 7.701089 4.694363 4.132891 4.155747 2.758933 1.407881 1.322747 2.519953 2.427897 3.807838 3.161852 3.058565 0.000000 8.407685 5.478840 5.051559 5.020280 5.029952 2.767931 3.526305 3.522575 8.945227 7.717135 8.150316 3.557228 3.143782 5.357754 3.192017 2.563790 1.414711 3.663810 4.543939 4.446314 0.000000 8.469686 5.385955 2.774293 3.487327 3.558684 5.047465 5.018504 5.033823 9.558435 8.834229 8.757330 2.896788 3.685223 6.054661 4.155485 2.494815 1.415057 5.293277 4.990968 4.878272 2.445444 0.000000 9.790121 6.829084 4.858703 4.345910 4.288844 2.429911 2.428566 2.426117 10.344451 9.048966 9.493724 4.712629 4.521995 6.747131 4.401853 3.843181 2.444806 4.787135 5.638584 5.848783 1.410402 2.815428 0.000000 9.845157 6.757453 2.430129 2.425591 2.427079 4.859665 4.316110 4.324266 10.873553 10.009583 10.010052 4.243834 4.908052 7.305704 5.130730 3.798022 2.444869 6.110449 5.990581 6.179500 2.816745 1.409136 2.430285 0.000000 10.454065 7.395738 3.725785 3.037825 2.955670 3.727482 2.999815 2.997234 11.242228 10.119596 10.354561 5.006702 5.261895 7.618075 5.247108 4.340091 2.839511 5.912025 6.284607 6.602606 2.454509 2.453691 1.410941 1.412008 0.000000 2.870235 2.662261 9.476020 10.400572 10.637659 8.200726 9.793458 9.674654 2.426757 2.416857 2.416336 4.792549 3.608980 1.397533 4.258422 4.683776 6.068374 4.381954 4.309269 2.267839 6.589488 7.135983 7.995744 8.446808 8.838460 0.000000 10.854570 7.796364 1.407984 1.420612 1.416962 6.210789 5.323969 5.331642 12.061557 11.341778 11.180324 5.248807 6.189808 8.558665 6.444190 5.025060 3.830461 7.528367 7.115164 7.397081 4.323970 2.533009 3.803907 1.507332 2.510722 9.645044 0.000000 10.746927 7.920141 6.207620 5.378508 5.271743 1.411166 1.416874 1.419308 11.058367 9.531212 10.211699 6.013671 5.550325 7.553644 5.219601 5.093592 3.829336 5.191906 6.502931 6.818734 2.532419 4.321944 1.506718 3.803795 2.509763 8.814947 5.019273 0.000000 1.775890 1.820788 9.173691 10.373155 10.399570 8.648054 9.995329 10.116585 2.938577 3.587626 3.553104 4.347665 3.892656 2.347890 4.931499 4.612630 6.096188 5.285038 5.104300 2.500805 6.796694 7.021027 8.198206 8.384352 8.917479 1.384487 9.485380 9.140392 0.000000 3.482049 4.142647 10.854351 11.654418 12.006577 9.076738 10.852380 10.597319 1.406129 1.417707 1.420304 6.264746 4.848423 2.452398 5.163160 6.050640 7.359935 4.994359 5.000001 3.628417 7.749890 8.477375 9.133408 9.750957 10.057541 1.499037 10.979993 9.823168 2.605523 0.000000 7.609885 4.937264 5.943525 5.882779 6.647747 4.265231 5.677114 4.826822 7.581779 6.337159 6.302510 3.795477 2.086893 3.925687 1.102545 2.545466 2.400890 2.165915 2.146711 3.371349 2.465594 3.430087 3.501675 4.222110 4.265839 5.301422 5.536102 4.385015 5.856124 6.259781 0.000000 8.033973 6.010468 8.348435 8.041559 8.796868 4.419239 6.481815 5.445656 7.127589 5.317302 5.722843 5.690422 3.487514 3.996852 2.167559 4.496302 4.568816 1.104767 2.829004 4.189087 4.072722 5.774141 4.961407 6.414494 6.077487 5.300906 7.796564 5.171864 6.294024 5.738500 2.459220 0.000000 6.389476 4.754152 8.805958 8.939317 9.458747 5.389608 7.396669 6.797201 5.392149 3.599506 4.234574 5.152606 2.897875 2.452728 2.191688 4.190936 4.817161 1.100003 2.813842 2.993898 4.626977 6.132715 5.819696 7.062728 6.943149 3.631303 8.467024 6.219235 4.706594 4.027558 3.087582 1.791548 0.000000 7.216725 5.054654 7.917891 7.912766 8.204752 3.651629 5.649241 5.256882 6.771049 5.040959 5.898522 4.684488 2.774319 3.543582 2.208932 3.602675 3.786051 1.104932 3.539871 3.445263 3.191238 5.167578 4.283185 5.892347 5.540487 4.778903 7.374437 4.537748 5.527354 5.485440 2.552524 1.786208 1.788035 0.000000 6.879595 4.652561 6.537786 6.838770 7.925871 6.766579 8.082962 7.136750 6.749814 6.053327 5.131886 4.270467 2.743522 3.574333 2.201562 3.471962 4.023051 3.533855 1.104680 3.296642 4.724937 4.604660 5.763356 5.653094 6.174353 4.689810 6.611717 6.814148 5.253793 5.520972 2.502195 3.833232 3.831895 4.387719 0.000000 7.833991 5.802188 7.625240 7.459930 8.669497 6.256184 7.895200 6.627629 7.086042 5.885925 5.230570 5.496732 3.471773 3.991933 2.165279 4.441592 4.705273 2.815082 1.104724 4.104990 4.901295 5.503162 5.811566 6.310148 6.458918 5.228971 7.403502 6.518138 6.132354 5.729483 2.445491 2.621036 3.157464 3.832630 1.787006 0.000000 6.142726 4.488773 8.110025 8.407793 9.326807 6.973654 8.655294 7.771967 5.355334 4.419433 3.569459 4.930789 2.881627 2.464695 2.200515 4.127067 4.939411 2.829151 1.100375 2.882649 5.365351 5.867868 6.552578 6.956944 7.269730 3.542000 8.093723 7.371636 4.496547 4.036837 3.079427 3.191662 2.623707 3.842603 1.796850 1.787008 0.000000 8.060643 5.324621 6.118863 6.084410 6.084231 2.378796 3.758005 3.766324 8.351818 6.949967 7.613398 3.861793 2.963740 4.859893 2.895605 2.807771 2.185580 2.927840 4.392308 4.130446 1.093388 3.441882 2.167881 3.909770 3.437877 6.089753 5.416922 2.733135 6.426984 7.143280 2.439811 3.392716 3.849215 2.240206 4.812921 4.741302 5.075976 0.000000 8.151633 5.128879 2.410635 3.736500 3.828981 6.109906 6.070765 6.104435 9.461651 8.990783 8.710947 2.681636 3.899512 6.124840 4.566097 2.672707 2.172902 5.863681 5.171093 4.899962 3.433684 1.093676 3.908504 2.179588 3.445548 7.079321 2.755274 5.414766 6.819095 8.465847 3.998494 6.417698 6.590650 5.852870 4.588188 5.788881 5.968733 4.343867 0.000000 11.539440 8.481726 4.094969 2.944062 2.783563 4.101178 2.870905 2.864497 12.313773 11.135838 11.396577 6.069215 6.340223 8.682429 6.240844 5.434123 3.934089 6.825652 7.240250 7.688628 3.447291 3.445836 2.182305 2.182267 1.094583 9.916714 2.716539 2.717556 10.008039 11.116098 5.223386 6.886178 7.883108 6.427268 7.131717 7.317304 8.252324 4.340948 4.350985 0.000000 C16H10ClF9N2OS 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 0 474.68762879999974 AuxInfo=1/0/N:18,19,21,22,25,15,17,23,24,26,29,16,20,28,27,30,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(1,2)(3,4)(8,9)(14,15)(18,19,20,21,22,23)(24,25,26)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,27.2,29.1/rA:40ClSFFFFFFFFFO1NN2CC3C3CCC3C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;;;;;;;s13;s12s13;s16;s15;s15;s2s13s14;s17;s17;s21;s22;s23s24;s14;s3s4s5s24;s6s7s8s23;s1s2s26;s9s10s11s26;s15;s18;s18;s18;s19;s19;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2245437 0.0560914 0.0496683 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= 21736 NPrTT= 112286 LenC2= 16054 LenP2D= 48798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.34D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 303 303 303 303 304 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2554.58941962062 -2554.26324194680 0.326177673820 -2554.95040671985 -0.687164773049 -2554.94604901170 0.004357708155 -2555.08483242886 -0.138783417159 -2555.17221383902 -0.087381410163 -2555.17478287310 -0.002569034082 -2555.17654755442 -0.001764681317 -2555.17675118590 -0.000203631479 -2555.17675957388 -0.000008387987 -2555.17700169116 -0.000242117280 -2555.17700730951 -0.000005618342 -2555.17700321442 0.000004095084 -2555.17700849633 -0.000005281912 -2555.17700867404 -0.000000177707 -2555.17700868453 -0.000000010485 -2555.17700868511 -0.000000000588 -2555.17700868522 -0.000000000103 -2555.17700868521 0.000000000007 -2555.17700869 19 2.545519501957e+03 -1.279457879002e+04 4.314780452798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361894 IEndB= 361894 NGot= 402653184 MDV= 402421163 LenX= 402421163 LenY= 402307826 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 6.91D+02 1.35D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 2.57D+02 3.13D+00. 120 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 8.67D-01 1.27D-01. 120 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 1.90D-03 5.14D-03. 110 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 7.73D-07 7.13D-05. 32 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 1.38D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 4.21D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 625 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.357 -11.623 215.458 -12.365 18.409 148.146 585.211 -8.595 458.538 -20.420 64.110 271.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7511.800S Sun Oct 8 01:20:32 2017 -100.75252 -88.17102 -24.33758 -24.33393 -24.33001 -24.33000 -24.32778 -24.32646 -24.31861 -24.31081 -24.31028 -18.79987 -14.10759 -14.05193 -10.18537 -10.18235 -10.17108 -10.06278 -10.04245 -10.02184 -9.99889 -9.99582 -9.99425 -9.99050 -9.98914 -9.98639 -9.98448 -9.98069 -9.91322 -9.91272 -9.23105 -7.77043 -7.05772 -7.04273 -7.04203 -5.79261 -5.78811 -5.78157 -1.21845 -1.21562 -1.19990 -1.14447 -1.14156 -1.13722 -1.13414 -1.12547 -1.11743 -1.01594 -0.95530 -0.90599 -0.86560 -0.83930 -0.78793 -0.78036 -0.76588 -0.74698 -0.74279 -0.68532 -0.68211 -0.67366 -0.65046 -0.63887 -0.61369 -0.60773 -0.59637 -0.58209 -0.56676 -0.55187 -0.54424 -0.54130 -0.54052 -0.53353 -0.52658 -0.51623 -0.50947 -0.50667 -0.50460 -0.48865 -0.47940 -0.47275 -0.44929 -0.43830 -0.42890 -0.42048 -0.41798 -0.41646 -0.41512 -0.41418 -0.41153 -0.40769 -0.40535 -0.40200 -0.39835 -0.39802 -0.39291 -0.38951 -0.38797 -0.38585 -0.38349 -0.37656 -0.37494 -0.37213 -0.37162 -0.36865 -0.36850 -0.36571 -0.36420 -0.36247 -0.35805 -0.35198 -0.34866 -0.33818 -0.33726 -0.30955 -0.30453 -0.30038 -0.29585 -0.28479 -0.27283 -0.26007 -0.23909 -0.13728 -0.12434 -0.10409 -0.07692 -0.06474 -0.05077 -0.04153 -0.00938 -0.00221 0.00588 0.01031 0.01155 0.02066 0.02839 0.03890 0.04777 0.05304 0.06276 0.07271 0.07732 0.08102 0.08332 0.09316 0.09862 0.10666 0.10773 0.11871 0.12873 0.13564 0.14528 0.14821 0.15137 0.15902 0.17759 0.18158 0.18263 0.18508 0.19532 0.19995 0.20430 0.20751 0.21544 0.22098 0.22746 0.22929 0.23226 0.23663 0.24371 0.25248 0.25966 0.26376 0.27149 0.27664 0.28010 0.28377 0.29283 0.29506 0.30467 0.31078 0.31272 0.32073 0.32397 0.32978 0.33380 0.34000 0.34193 0.35050 0.36185 0.36865 0.37405 0.37991 0.38865 0.39026 0.39367 0.40595 0.41136 0.41548 0.42160 0.42859 0.43126 0.43986 0.44342 0.45051 0.46455 0.48220 0.50011 0.51468 0.52439 0.53688 0.55245 0.55585 0.56330 0.57042 0.58802 0.60490 0.61770 0.62827 0.64054 0.65056 0.65870 0.67290 0.68196 0.69280 0.70126 0.71732 0.72676 0.73245 0.74012 0.74587 0.74805 0.75266 0.75459 0.76374 0.77101 0.78358 0.79534 0.80554 0.81670 0.81968 0.83486 0.86705 0.87876 0.88971 0.89159 0.90409 0.91167 0.91512 0.92171 0.93470 0.94069 0.94608 0.95814 0.95938 0.96492 0.97415 0.99228 1.00242 1.01305 1.01992 1.02909 1.04342 1.04625 1.05857 1.05941 1.06497 1.07727 1.08047 1.08444 1.08900 1.10698 1.10989 1.12138 1.13400 1.13852 1.15240 1.16862 1.17738 1.18629 1.20742 1.21928 1.25485 1.29375 1.33796 1.34438 1.41816 1.45952 1.52165 1.64756 1.75145 1.75750 1.76957 1.82545 1.85404 1.86726 2.16301 2.17709 2.20209 5.05102 5.08487 5.24820 5.83598 5.85930 5.86786 7.40989 8.82655 22.17004 22.26783 22.34666 22.37942 22.39814 22.44509 22.47274 22.48433 22.50975 22.55695 22.60548 22.61375 22.62406 22.64667 22.65424 22.73503 31.47995 31.52209 41.50318 52.87102 52.87680 52.89041 52.90220 52.91619 52.92580 53.03525 53.03972 53.05736 191.67110 217.73697 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 Cl S F F F F F F F F F O N N 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 0.073201 0.470469 -0.153181 -0.156743 -0.153641 -0.158111 -0.151143 -0.153961 -0.144026 -0.151094 -0.153799 -0.236212 -0.176647 -0.059078 -0.029976 0.175909 0.300514 -0.681873 -0.694734 -0.134898 -0.467421 -0.509051 0.328138 0.327550 -0.409649 0.452655 0.255903 0.240273 -0.679362 0.270641 0.231580 0.225463 0.284315 0.207590 0.219733 0.226951 0.274639 0.286674 0.305027 0.297375 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 23 24 25 26 27 28 29 30 Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C C C 0.073201 0.470469 -0.153181 -0.156743 -0.153641 -0.158111 -0.151143 -0.153961 -0.144026 -0.151094 -0.153799 -0.236212 -0.176647 -0.059078 0.201604 0.175909 0.300514 0.035495 0.026590 -0.134898 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