Gaussian 09 GINC-KIMIK2076 CBGUSER 000005632 EM64L-G09RevD.01 14-Apr-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 319.1933095999998 0 1 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27047.inp" -scrdir="/scratch/" chk=000005632.chk nprocshared=4 mem=3GB #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 000005632 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 19 19 19 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 0 0 2 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 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 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 9 14 14 10 12 31 8 9 25 26 16 27 28 29 30 11 17 14 18 13 19 15 32 20 24 33 34 35 21 36 22 37 23 38 23 39 22 40 42 41 1.3661 1.3661 1.3649 1.421 1.3621 1.2212 1.4127 1.4068 1.0159 1.5261 1.5221 1.0971 1.0973 1.5202 1.0962 1.0962 1.0964 1.0963 1.3809 1.395 1.4846 1.382 1.3966 1.3968 1.3949 1.0873 1.3949 1.4911 1.0947 1.0947 1.0945 1.3949 1.0865 1.3949 1.086 1.3949 1.0871 1.3948 1.0865 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 12 8 8 8 9 9 25 7 7 7 16 16 27 4 4 4 7 7 29 6 6 11 10 10 14 6 6 13 12 12 15 4 4 5 13 13 20 8 8 8 33 33 34 10 10 21 11 11 22 12 12 23 15 15 23 17 17 22 18 18 21 19 19 20 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 14 12 31 31 9 25 26 25 26 26 16 27 28 27 28 28 7 29 30 29 30 30 11 17 17 14 18 18 13 19 19 15 32 32 5 11 11 20 24 24 33 34 35 34 35 35 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 21 42 42 20 41 41 2 3 15 3 15 15 116.0778 132.5633 113.7933 113.5984 111.6677 110.2929 110.2346 109.4212 109.2217 105.8286 111.504 109.8857 109.8474 109.041 109.241 107.219 108.8411 109.3844 109.4688 110.0317 110.0022 109.0979 121.8712 119.0985 119.0303 120.3838 121.9613 117.6548 120.1504 120.1038 119.7458 120.1316 120.9768 118.876 125.9505 110.7907 123.2588 119.997 120.0203 119.9826 111.0097 110.9872 110.2634 108.3061 108.0773 108.0911 119.9948 121.7487 118.2393 119.0138 122.6992 118.2798 120.1181 120.6048 119.277 120.0016 121.0868 118.9117 120.0079 120.0124 119.9792 119.9919 120.0329 119.9751 120.0059 119.9921 120.002 105.0884 105.5444 113.6375 105.5482 113.5987 112.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 12 12 31 31 10 10 31 31 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 17 17 6 6 11 11 10 10 18 18 10 10 14 14 6 6 19 19 6 6 13 13 12 12 32 32 13 13 24 24 13 13 13 20 20 20 10 10 36 36 11 11 37 37 12 12 38 38 15 15 39 39 17 17 40 40 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 14 14 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 7 29 30 5 11 11 17 11 17 13 19 13 19 16 27 28 16 27 28 16 27 28 4 29 30 4 29 30 4 29 30 33 34 35 33 34 35 33 34 35 14 18 14 18 21 36 21 36 4 5 4 5 22 37 22 37 15 32 15 32 23 38 23 38 20 24 20 24 23 39 23 39 1 2 3 1 2 3 22 40 22 40 21 42 21 42 20 41 20 41 19 41 19 41 18 42 18 42 -179.9959 59.7561 -59.7331 -0.0023 -179.9408 150.0499 -29.9539 -32.5966 147.3996 -30.0089 149.9566 152.6336 -27.4008 178.2342 57.2102 -60.5154 -59.87 179.106 61.3804 56.6328 -64.3912 177.8832 -179.3485 -59.5013 60.7189 58.2547 178.102 -61.6779 -57.1634 62.6839 -177.096 -60.3429 60.1676 179.9138 61.1727 -178.3167 -58.5706 178.0544 -61.435 58.3111 0.0233 179.9971 -179.9729 0.0009 -179.9907 -1.5249 0.0056 178.4714 149.9215 -30.019 -30.0534 150.0061 0.006 179.0082 179.9805 -1.0173 179.9842 -1.4702 0.0185 178.5641 -179.9672 -0.0328 -0.0015 179.9329 -0.019 179.9653 -178.595 1.3893 0.0025 -179.9985 -179.9818 0.0171 -179.969 -59.8842 60.0616 0.0153 120.1001 -119.954 -0.019 179.7058 -178.5382 1.1867 -0.0194 179.8556 -179.0659 0.809 -0.0149 179.9859 -179.9502 0.0505 0.0145 -179.9863 -179.9845 0.0147 0.026 -179.849 -179.6989 0.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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= 83994 LenC2= 12706 LenP2D= 39287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00197 0.00406 0.00438 0.00481 0.00680 0.00976 0.01251 0.01720 0.01842 0.01950 0.02064 0.02065 0.02114 0.02130 0.02148 0.02151 0.02157 0.02158 0.02161 0.02189 0.02197 0.02245 0.02274 0.02387 0.02512 0.02845 0.03623 0.03725 0.04555 0.04904 0.04923 0.05410 0.05556 0.05573 0.05608 0.06591 0.08178 0.08344 0.10394 0.10869 0.11330 0.12073 0.12199 0.13592 0.15541 0.15800 0.15918 0.15982 0.15995 0.16000 0.16003 0.16005 0.16010 0.16018 0.16096 0.16272 0.21020 0.21704 0.21898 0.21976 0.22034 0.22319 0.22610 0.22978 0.23483 0.23752 0.24284 0.24756 0.24838 0.25031 0.25458 0.26867 0.28118 0.29401 0.29962 0.30223 0.30583 0.32917 0.33850 0.33991 0.34009 0.34063 0.34104 0.34107 0.34226 0.34276 0.34299 0.34557 0.35153 0.35178 0.35203 0.35265 0.35271 0.35324 0.35442 0.35639 0.36662 0.37838 0.40644 0.42339 0.42390 0.42826 0.43204 0.43950 0.45824 0.46111 0.46344 0.46457 0.46615 0.46795 0.47356 0.47924 0.48465 0.49289 0.50309 0.50873 0.52203 0.82188 0.86642 RFO step: Lambda=-1.25761459D-08. 1 2 3 0.00115132 0.00000136 0.00000000 0.00000126 0.00000001 0.00000001 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 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 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 2.67269 2.68042 2.70012 2.82509 2.62437 2.41060 2.64134 2.66508 1.96432 2.92472 2.88770 2.09193 2.09192 2.91696 2.09578 2.09543 2.08940 2.08964 2.73491 2.69872 2.79008 2.68947 2.68432 2.69482 2.66875 2.06444 2.67045 2.83795 2.09015 2.09005 2.08818 2.65287 2.06401 2.65121 2.06589 2.65878 2.07102 2.66942 2.06582 2.68187 2.07082 2.06748 2.06866 2.02777 2.26432 1.96947 2.04732 1.94625 1.91597 1.91604 1.90741 1.90865 1.86782 1.96111 1.91144 1.91013 1.91035 1.91099 1.85690 1.86851 1.89291 1.89046 1.96181 1.96030 1.88762 2.07938 2.14278 2.06006 2.10370 2.08757 2.09175 2.16037 2.05107 2.06985 2.09015 2.10533 2.08606 2.11320 1.98467 2.18528 2.12332 2.06987 2.08966 1.93778 1.93824 1.94217 1.87949 1.88178 1.88175 2.11062 2.09013 2.08145 2.11886 2.05712 2.10719 2.10883 2.07700 2.09735 2.06701 2.10349 2.11258 2.11277 2.07669 2.09366 2.07560 2.10343 2.10402 2.10674 2.08692 2.08947 1.86103 1.84315 1.97384 1.83696 1.97209 1.96568 3.11700 0.99621 -1.04858 0.00162 -3.13288 2.91989 -0.26975 -0.14960 2.94394 -0.49160 2.71707 2.57521 -0.49931 3.13259 1.00562 -1.02372 -1.03411 3.12210 1.09276 1.01450 -1.11247 3.14138 3.11954 -1.08688 1.04663 0.99808 3.07485 -1.07482 -1.04127 1.03550 -3.11417 -1.04240 1.04823 -3.13854 1.08519 -3.10736 -1.01095 3.11441 -1.07815 1.01826 0.01355 3.13569 -3.08228 0.03986 -3.12876 -0.03490 -0.03471 3.05914 -3.06932 0.07970 0.09177 -3.04240 -0.01277 3.13557 3.10951 -0.02534 -3.10119 -0.02149 -0.02735 3.05235 3.09090 -0.05416 0.01280 -3.13226 0.01617 -3.09735 -3.06422 0.10545 0.01020 3.13634 3.12341 -0.03364 -2.73496 -0.61863 1.46014 0.43415 2.55049 -1.65393 0.00192 3.13098 -3.09217 0.03689 -0.02042 3.13908 3.11423 -0.00946 0.01372 -3.13956 -3.12436 0.00554 -0.02506 3.12824 3.13207 0.00218 0.02614 -3.13337 -3.10281 0.02087 -0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00003 -0.00001 -0.00009 0.00037 0.00042 0.00029 0.00049 0.00053 0.00040 -0.00002 0.00003 -0.00002 0.00003 -0.00007 -0.00003 -0.00004 0.00000 -0.00005 -0.00003 0.00001 0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00007 0.00003 0.00002 -0.00002 -0.00014 0.00012 0.00003 -0.00004 -0.00010 0.00005 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00012 0.00005 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00008 0.00008 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00007 2.67254 2.68054 2.70015 2.82506 2.62426 2.41064 2.64135 2.66513 1.96433 2.92473 2.88769 2.09193 2.09192 2.91695 2.09578 2.09543 2.08941 2.08964 2.73488 2.69873 2.79009 2.68948 2.68430 2.69480 2.66872 2.06444 2.67047 2.83794 2.09015 2.09005 2.08818 2.65287 2.06402 2.65121 2.06589 2.65880 2.07101 2.66942 2.06582 2.68188 2.07082 2.06748 2.06866 2.02783 2.26421 1.96952 2.04735 1.94622 1.91597 1.91605 1.90742 1.90866 1.86782 1.96113 1.91141 1.91014 1.91034 1.91100 1.85691 1.86852 1.89290 1.89047 1.96181 1.96030 1.88762 2.07944 2.14271 2.06007 2.10367 2.08757 2.09177 2.16033 2.05110 2.06987 2.09015 2.10534 2.08606 2.11321 1.98471 2.18524 2.12332 2.06979 2.08974 1.93780 1.93824 1.94216 1.87949 1.88178 1.88175 2.11063 2.09011 2.08147 2.11886 2.05712 2.10718 2.10882 2.07698 2.09738 2.06701 2.10348 2.11260 2.11277 2.07670 2.09366 2.07560 2.10343 2.10401 2.10674 2.08693 2.08946 1.86101 1.84330 1.97399 1.83686 1.97202 1.96558 3.11747 0.99669 -1.04810 0.00161 -3.13290 2.91954 -0.27025 -0.14940 2.94400 -0.49157 2.71701 2.57466 -0.49994 3.13278 1.00583 -1.02351 -1.03393 3.12230 1.09296 1.01469 -1.11226 3.14158 3.11976 -1.08667 1.04684 0.99831 3.07507 -1.07460 -1.04105 1.03571 -3.11397 -1.04278 1.04786 -3.13893 1.08478 -3.10777 -1.01137 3.11400 -1.07855 1.01785 0.01340 3.13552 -3.08229 0.03984 -3.12861 -0.03475 -0.03471 3.05916 -3.06927 0.07975 0.09184 -3.04233 -0.01273 3.13558 3.10953 -0.02535 -3.10134 -0.02146 -0.02741 3.05247 3.09105 -0.05412 0.01287 -3.13230 0.01617 -3.09741 -3.06440 0.10521 0.01024 3.13635 3.12350 -0.03358 -2.73771 -0.62134 1.45716 0.43135 2.54771 -1.65697 0.00192 3.13102 -3.09218 0.03692 -0.02046 3.13909 3.11423 -0.00940 0.01370 -3.13960 -3.12427 0.00561 -0.02509 3.12823 3.13207 0.00220 0.02615 -3.13341 -3.10283 0.02080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006561 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474368e-08 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 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 9 14 14 10 12 31 8 9 25 26 16 27 28 29 30 11 17 14 18 13 19 15 32 20 24 33 34 35 21 36 22 37 23 38 23 39 22 40 42 41 1.4143 1.4184 1.4288 1.495 1.3888 1.2756 1.3977 1.4103 1.0395 1.5477 1.5281 1.107 1.107 1.5436 1.109 1.1089 1.1057 1.1058 1.4472 1.4281 1.4764 1.4232 1.4205 1.426 1.4122 1.0925 1.4131 1.5018 1.1061 1.106 1.105 1.4038 1.0922 1.403 1.0932 1.407 1.0959 1.4126 1.0932 1.4192 1.0958 1.0941 1.0947 -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 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 9 10 10 12 8 8 8 9 9 25 7 7 7 16 16 27 4 4 4 7 7 29 6 6 11 10 10 14 6 6 13 12 12 15 4 4 5 13 13 20 8 8 8 33 33 34 10 10 21 11 11 22 12 12 23 15 15 23 17 17 22 18 18 21 19 19 20 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 14 12 31 31 9 25 26 25 26 26 16 27 28 27 28 28 7 29 30 29 30 30 11 17 17 14 18 18 13 19 19 15 32 32 5 11 11 20 24 24 33 34 35 34 35 35 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 21 42 42 20 41 41 2 3 15 3 15 15 116.1826 129.7362 112.8423 117.3027 111.5119 109.7772 109.7812 109.2867 109.3575 107.018 112.3635 109.5174 109.4423 109.4549 109.4919 106.3923 107.0578 108.4556 108.3156 112.4034 112.3168 108.1529 119.1399 122.7721 118.033 120.5329 119.6091 119.8487 123.7801 117.5177 118.594 119.757 120.6265 119.5223 121.0776 113.7135 125.2075 121.6571 118.5947 119.7287 111.0267 111.0529 111.2781 107.687 107.8183 107.8166 120.9299 119.7559 119.2585 121.402 117.8641 120.7328 120.8271 119.0032 120.1694 118.4311 120.5209 121.0419 121.0531 118.9853 119.9577 118.9229 120.5176 120.5515 120.7075 119.5716 119.7176 106.629 105.605 113.0929 105.2501 112.9927 112.6251 -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 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 14 14 14 9 9 12 12 31 31 10 10 31 31 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 6 6 17 17 6 6 11 11 10 10 18 18 10 10 14 14 6 6 19 19 6 6 13 13 12 12 32 32 13 13 24 24 13 13 13 20 20 20 10 10 36 36 11 11 37 37 12 12 38 38 15 15 39 39 17 17 40 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 14 14 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 7 29 30 5 11 11 17 11 17 13 19 13 19 16 27 28 16 27 28 16 27 28 4 29 30 4 29 30 4 29 30 33 34 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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 0 319.1933095999998 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168877 0.000000 2.174554 2.174561 0.000000 9.875986 8.528604 8.839216 0.000000 8.035112 6.732729 7.364342 2.302107 0.000000 6.078148 5.273197 5.255372 4.123051 2.739442 0.000000 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13.455396 1.105016 10.802283 8.376829 11.578278 13.782503 10.798705 9.664829 12.877138 14.585218 3.825528 3.817710 2.522820 2.525947 4.964805 4.950981 9.143500 12.122993 1.786734 1.786671 0.000000 5.674978 4.309715 4.193744 5.852347 5.065389 2.736458 8.278833 9.654895 7.154072 2.186487 3.459737 2.822604 2.570359 4.715627 3.691724 10.841892 1.092228 3.913009 4.067112 4.715258 2.159293 3.439160 4.856099 4.277446 8.293276 8.295678 9.816554 9.820393 7.295154 7.320051 3.738668 2.157675 10.898916 10.907135 11.796626 0.000000 10.022717 8.303424 9.012076 2.338495 3.960763 4.612596 4.093828 5.640336 3.746595 3.459438 2.162178 5.939923 6.494339 2.687563 7.906190 6.425866 3.915101 1.093224 7.015254 8.744805 3.430970 2.175094 8.335618 8.709240 3.906029 3.866062 6.072885 6.097415 4.307603 4.375037 4.620798 6.017431 6.328139 6.357705 7.496623 5.005782 0.000000 6.114643 6.102029 6.071212 6.031293 3.819505 2.625988 7.993819 8.810278 6.482335 3.961040 4.838685 2.179489 3.438054 4.712827 3.900161 10.310124 4.833738 6.197161 1.095935 3.442596 6.177984 6.777981 2.174963 5.401455 8.441027 8.297064 8.578054 8.730188 6.114596 6.317444 2.426413 4.351112 10.581352 10.708004 10.952663 4.682344 6.946768 0.000000 2.482878 4.002194 3.452584 9.516242 7.546486 5.360075 11.696556 12.636435 10.225677 6.390361 7.727968 3.952303 3.455058 8.147735 2.181999 14.105365 6.446031 8.843107 3.445065 1.093186 7.750574 8.867370 2.187028 2.737396 11.876282 12.074768 12.593839 12.416446 10.122405 9.895944 5.865799 4.343371 14.458313 14.305934 14.800785 5.653207 9.824006 4.350988 0.000000 7.649194 5.897844 5.932020 6.084733 6.232386 4.636513 8.311360 9.828031 7.563600 3.448322 3.926670 5.154950 4.888514 5.401968 5.993183 10.744883 2.159294 3.425618 6.449626 7.134042 1.095830 2.183604 7.319942 6.242635 8.144421 8.124791 10.139349 10.156675 7.886044 7.938893 5.463018 4.146930 10.646964 10.669298 11.797646 2.468948 4.342535 6.931414 8.026701 0.000000 4.860644 5.770349 5.393455 8.413704 6.198967 4.591383 10.390767 11.157747 8.868437 5.892459 7.021299 3.451000 3.921831 7.069228 3.423095 12.676781 6.398546 8.322978 2.167511 2.174144 7.796136 8.674031 1.094690 4.691873 10.774019 10.755339 10.935861 10.968087 8.543870 8.574081 4.701432 5.011792 13.011232 13.040515 13.276885 5.869730 9.178813 2.497989 2.519018 8.329041 0.000000 9.645478 7.757209 8.204402 4.775824 5.849845 5.361274 6.583293 8.130197 6.235453 3.963971 3.456031 6.375401 6.482585 4.681892 7.795526 8.800234 3.447795 2.173510 7.648024 8.863906 2.188504 1.094062 8.784028 8.251119 6.294586 6.261739 8.566021 8.588161 6.723230 6.787380 5.825056 5.762335 8.607521 8.635964 9.892838 4.338825 2.517221 7.862975 9.864703 2.522612 9.747261 0.000000 0.4847884 0.0807264 0.0734711 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= 255 255 257 257 257 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 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 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 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 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= 83994 LenC2= 12501 LenP2D= 38669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.22D-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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1199.54399235694 -1199.58275928708 -0.038766930140 -1199.88481889621 -0.302059609125 -1199.73210948923 0.152709406978 -1199.99531891272 -0.263209423487 -1200.00728190855 -0.011962995830 -1200.00896029337 -0.001678384828 -1200.00934459441 -0.000384301035 -1200.00935932272 -0.000014728309 -1200.00939990157 -0.000040578856 -1200.00940482503 -0.000004923455 -1200.00940323832 0.000001586707 -1200.00940537937 -0.000002141052 -1200.00940542595 -0.000000046573 -1200.00940543109 -0.000000005146 -1200.00940543121 -0.000000000111 -1200.00940543122 -0.000000000019 -1200.00940543123 -0.000000000009 -1200.00940543 18 1.196028313092e+03 -6.747098468853e+03 2.383243536780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -2.02180643e+00 2.64087142e-01 -1.11602223e+00 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 9 9 9 8 8 7 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 0.036592383 0.020888923 -0.006492195 -0.017221226 0.001423904 0.043214699 0.001451597 -0.046222385 -0.014356465 -0.002319479 -0.021966080 -0.007363763 0.008408553 0.055706785 0.018200735 -0.011563291 0.010633863 -0.011775283 0.005483200 -0.002776993 -0.001411789 0.000924197 -0.001709855 -0.000513952 -0.025907965 0.018520418 0.007501766 0.045984801 0.017786020 -0.003270628 -0.036369432 0.023671066 0.009999493 -0.018808590 -0.024521243 0.001667461 0.007526622 -0.012920852 0.011893003 0.013771486 -0.046034776 -0.015012058 0.001348507 0.003039759 -0.001624416 -0.005055216 0.002171654 0.000720942 0.013274481 -0.016166202 -0.005080768 -0.004863903 -0.027924830 -0.001691514 -0.001673448 0.014364574 -0.009507896 0.017026745 0.009025360 -0.002659027 0.007379140 -0.003988991 -0.003091656 -0.009163422 -0.013989179 0.004529421 -0.002883204 0.004814629 -0.001686242 -0.014668676 0.015993133 -0.015158808 -0.001442919 -0.004929366 0.004863927 -0.000793967 -0.000655432 -0.006904781 0.002851077 0.006993630 -0.003153670 0.001831743 0.003055596 0.007178864 0.002514763 0.007466313 -0.001334800 0.002208513 0.004985671 0.006046629 -0.003440373 0.006199825 0.004139513 -0.004106024 -0.003584251 0.001831342 -0.001727324 -0.002149421 -0.006607712 -0.002638210 -0.005937804 0.003132050 -0.006437946 0.003753291 0.000985566 0.004366732 0.004426342 -0.001492632 -0.004756380 0.005506346 0.000543562 -0.005316525 0.001244056 -0.003612804 0.005307192 -0.000310847 0.001572034 0.003757323 -0.004598656 -0.002214111 0.001497534 0.004355208 -0.003062959 -0.002349067 -0.005639201 0.001058921 0.055706785 0.013847774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1200.04927909532 -1200.04935332690 -0.000074231575 -1200.04949392757 -0.000140600673 -1200.04949464083 -0.000000713259 -1200.04949679549 -0.000002154666 -1200.04949936307 -0.000002567574 -1200.04949950370 -0.000000140630 -1200.04949950481 -0.000000001113 -1200.04949950493 -0.000000000116 -1200.04949950494 -0.000000000011 -1200.04949950496 -0.000000000025 -1200.04949950 11 1.194326438701e+03 -6.675050249816e+03 2.348281077634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302301 -24.300569 -24.294175 -18.812962 -18.770604 -14.034237 -10.149000 -10.039006 -9.974526 -9.971982 -9.960368 -9.948147 -9.933563 -9.929718 -9.927942 -9.926745 -9.926201 -9.923382 -9.920485 -9.916123 -9.911807 -9.905427 -9.905340 -9.890633 -1.183240 -1.110147 -1.101597 -1.015881 -0.937026 -0.885387 -0.806020 -0.783907 -0.737760 -0.729047 -0.712111 -0.701515 -0.675841 -0.667496 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1.00791 1.16013 1.25242 0.19053 0.37376 0.45220 1.13249 0.85923 0.96519 0.88033 1.25821 1.07150 1.05772 0.43628 0.24859 0.41464 1.15905 0.83115 0.81282 0.77818 0.98071 0.99224 1.16414 0.16007 0.16551 0.47295 1.17428 0.81423 0.72572 0.61320 0.85112 0.88693 0.93015 0.04444 0.13224 0.19847 1.17430 0.81432 0.72384 0.60849 0.85553 0.87694 0.91966 0.05389 0.13825 0.17885 1.17445 0.81412 0.74968 0.61898 0.81745 0.78035 0.97502 0.03772 0.07864 0.20977 1.17440 0.81392 0.76423 0.35346 0.91843 0.86111 0.78203 -0.12703 -0.03650 0.17167 1.17424 0.81388 0.74105 0.50184 0.88869 0.90035 0.84931 -0.08147 -0.05832 0.25269 1.17438 0.81411 0.76517 0.31150 0.83593 0.90118 0.83750 -0.07759 -0.07930 0.04076 1.17430 0.81396 0.74655 0.58007 0.89951 0.91132 0.82529 0.08014 0.25086 0.21836 1.17459 0.81380 0.80013 0.23747 0.81380 0.89722 0.74226 0.05548 0.07292 0.16447 1.17429 0.81402 0.75521 0.40557 0.89425 0.89106 0.84453 -0.14364 -0.08574 0.13102 1.17426 0.81437 0.72495 0.68610 0.87154 0.91197 0.91787 0.14603 0.21488 0.22472 1.17431 0.81409 0.74892 0.52931 0.93917 0.90119 0.79831 0.17954 0.02987 0.25655 1.17441 0.81397 0.75594 0.56795 0.95854 0.91107 0.73337 0.17172 0.00201 0.22237 1.17437 0.81408 0.75146 0.56663 0.92738 0.88001 0.81091 0.16247 0.13512 0.21543 1.17436 0.81408 0.75046 0.56919 0.94502 0.86736 0.80731 0.17912 0.09715 0.18281 1.17445 0.81409 0.75921 0.53847 0.92136 0.93680 0.73509 0.01778 0.09449 0.22987 1.17436 0.81418 0.75005 0.53063 0.90490 0.93511 0.78107 -0.00307 0.12278 0.24771 1.17441 0.81414 0.75722 0.51580 0.90579 0.89832 0.80286 -0.04027 0.16063 0.19298 1.17490 0.81367 0.81372 0.38194 0.79526 0.74779 0.73500 0.10314 0.09973 0.09245 0.51154 0.27816 0.51181 0.27981 0.51349 0.28950 0.51351 0.28829 0.51254 0.26132 0.51260 0.26175 0.46577 0.16344 0.51161 0.18996 0.51059 0.27724 0.51058 0.27664 0.51100 0.26904 0.51553 0.21480 0.51221 0.21651 0.51339 0.23505 0.51174 0.22250 0.51532 0.25169 0.51474 0.24906 0.51503 0.25016 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 F F F O O N 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 -0.165431 -0.168373 -0.168679 -0.280089 -0.324169 -0.516824 -0.370790 -0.344060 -0.256186 0.324273 0.017734 0.476369 -0.500362 0.227857 0.319429 -0.686676 -0.371256 -0.311356 -0.437850 -0.386864 -0.221606 -0.257710 -0.181865 0.242396 0.210304 0.208375 0.197007 0.198193 0.226144 0.225644 0.370795 0.298437 0.212176 0.212778 0.219967 0.269671 0.271276 0.251563 0.265757 0.232989 0.236202 0.234811 0.00000 -1.97575677e+00 4.28749678e-01 -6.07193691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0219 1.0898 -1.5433 5.3655 -139.2636 -128.1781 -143.5821 5.6397 -9.6650 -2.2238 -2.2557 8.8299 -6.5742 5.6397 -9.6650 -2.2238 -182.7401 -29.4446 33.2607 34.6626 71.2685 -23.3438 9.4597 12.2116 -7.4231 -11.4617 -14863.4968 -2120.0184 -639.0271 219.0615 -206.9750 259.1435 -10.2058 19.7281 1.4017 -2730.4612 -2626.7129 -499.3730 -21.9940 -47.4758 52.6552 0 -1200.0494995 3.496E-9 1.278E-5 -1.6770484,6.5647919,-4.8877435,4.1930006,-7.1857086,-1.6533744 C01 [X(C18H18F3N1O2)] -1.9757568 0.4287497 -0.6071937 @ -0.000016652 -0.000015463 -0.000001997 -0.000007268 -0.000011948 0.000009219 -0.000005752 -0.000012582 -0.000015625 0.000036986 0.000023820 -0.000011269 0.000020580 0.000032351 -0.000005850 -0.000004512 -0.000003343 -0.000028228 0.000003108 -0.000003925 0.000000826 -0.000001456 0.000002859 0.000007386 -0.000001476 -0.000009373 0.000003719 -0.000011587 0.000003004 0.000017669 0.000012633 -0.000002637 -0.000002065 0.000004213 0.000010139 0.000008265 0.000008222 0.000008900 0.000001170 -0.000058492 -0.000045680 0.000016918 -0.000036103 -0.000040829 0.000004452 0.000002051 -0.000000551 0.000000754 -0.000001765 -0.000002083 -0.000006235 -0.000001750 0.000000064 -0.000006596 -0.000007345 -0.000002396 0.000005220 0.000011156 0.000013046 -0.000011282 0.000002635 0.000000404 -0.000008953 -0.000001759 0.000000822 -0.000001028 0.000009425 -0.000000112 0.000004313 0.000037591 0.000048853 0.000002933 -0.000001129 -0.000000804 0.000001062 0.000000655 0.000001170 0.000001106 0.000000190 -0.000002060 0.000001478 0.000000382 0.000000513 0.000002602 0.000000193 0.000002808 0.000001857 0.000000564 -0.000001948 0.000003036 0.000000873 0.000006150 0.000007296 0.000006223 -0.000002605 -0.000003787 -0.000001431 0.000001931 0.000001856 0.000000544 -0.000003326 0.000001676 0.000000425 0.000000327 0.000005454 0.000001187 0.000003131 -0.000003530 -0.000000367 -0.000000631 -0.000002338 -0.000000885 -0.000000022 0.000003088 0.000000624 0.000000233 0.000003159 -0.000000674 0.000000582 -0.000004675 0.000000532 0.000001248 0.000003745 -0.000000590 -0.000000037 -0.000006798 319.1933095999998 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000005632 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.1933095999998 0 1 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4167.inp" -scrdir="/scratch/" chk=000005632-Freq.chk nprocshared=8 mem=21GB #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 000005632 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 19 19 19 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 0 0 2 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 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| 0.000151 0.000031 0.128247 0.026534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.236522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.3932272199 276 648 276 88 88 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 0 319.1933095999998 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271655 0.000000 2.264758 2.262668 0.000000 10.111246 8.689845 9.535936 0.000000 8.501324 7.483441 8.189513 2.320522 0.000000 6.143611 5.163694 5.578133 4.256171 2.652082 0.000000 12.364019 10.957922 11.925422 2.431110 4.215413 6.577833 0.000000 13.436597 12.147840 13.161398 3.827887 5.180301 7.729116 1.547698 0.000000 11.007476 9.737089 10.644656 1.494974 2.718302 5.196182 1.528104 2.542630 0.000000 6.803478 5.438086 5.888998 3.742517 2.955618 1.397738 6.171809 7.502264 4.984209 0.000000 8.142422 6.662298 7.291321 2.399531 2.445169 2.453214 4.820348 6.221479 3.772943 1.447250 0.000000 4.861276 4.234502 4.475982 5.632485 3.852670 1.410301 7.913245 8.998784 6.493121 2.542215 3.804318 0.000000 3.695897 2.840226 3.217818 6.538851 5.015241 2.496880 8.871699 10.029171 7.523480 3.143592 4.506068 1.420480 0.000000 8.824511 7.523548 8.266476 1.388756 1.275633 2.878452 3.722982 4.979491 2.448618 2.538807 1.476447 4.254490 5.220487 0.000000 2.433481 2.435444 2.438833 7.885849 6.210530 3.767142 10.178845 11.272665 8.790982 4.537850 5.907673 2.450204 1.412243 6.550356 0.000000 14.812264 13.415367 14.466914 4.999023 6.626370 9.102011 2.568264 1.543589 3.922043 8.739923 7.382307 10.408255 11.387178 6.274845 12.666086 0.000000 6.516445 4.992538 5.197809 4.862733 4.374444 2.480752 7.273539 8.686583 6.223276 1.428102 2.465104 3.089788 3.149583 3.825589 4.450558 9.826350 0.000000 9.011299 7.317048 7.936508 2.745956 3.701147 3.749329 4.886264 6.408306 4.239396 2.481006 1.423206 5.010613 5.489538 2.509398 6.896393 7.333042 2.822141 0.000000 5.046441 5.036380 5.010901 6.369346 4.273044 2.425060 8.485042 9.404688 6.990172 3.742945 4.856397 1.426036 2.447509 4.996406 2.804234 10.883196 4.394768 6.158613 0.000000 2.811455 3.670232 3.329995 8.434970 6.492460 4.266988 10.636443 11.607598 9.173163 5.312018 6.640048 2.859153 2.467028 7.063602 1.413143 13.066008 5.441208 7.772675 2.450472 0.000000 7.586900 5.856117 6.092339 5.018138 5.156708 3.756055 7.290371 8.792052 6.488532 2.463972 2.831113 4.487043 4.449903 4.306758 5.705164 9.761388 1.403840 2.430692 5.791764 6.778437 0.000000 8.778999 6.975967 7.431797 4.148109 4.901108 4.267225 6.220727 7.757835 5.641027 2.869945 2.464656 5.299390 5.481377 3.806019 6.825339 8.598618 2.457691 1.402960 6.563468 7.846518 1.419184 0.000000 4.208124 4.810037 4.551071 7.743749 5.630655 3.724890 9.840811 10.718500 8.337742 4.972511 6.177784 2.463630 2.827189 6.372830 2.427590 12.211583 5.403694 7.436888 1.406967 1.412596 6.801455 7.717732 0.000000 1.414325 1.418419 1.428840 8.951697 7.476188 5.002790 11.267402 12.419601 9.946971 5.515977 6.874916 3.814633 2.505977 7.674268 1.501779 13.761447 5.128563 7.677457 4.305610 2.521332 6.178108 7.390106 3.807168 0.000000 12.326135 10.775683 11.893709 2.637303 4.622765 6.778311 1.107004 2.186382 2.162875 6.251123 4.874332 8.100942 8.916476 3.963888 10.241590 2.810736 7.258640 4.763698 8.811349 10.818633 7.160495 6.024146 10.144565 11.221274 0.000000 12.765865 11.332750 12.143855 2.659128 4.608276 6.820068 1.106997 2.186427 2.163780 6.278706 4.884807 8.203298 9.174379 3.967303 10.516484 2.801921 7.268437 4.747803 8.804480 10.997031 7.151227 6.005419 10.194039 11.603161 1.779947 0.000000 13.587883 12.440448 13.311565 4.140388 5.165444 7.774480 2.184547 1.109038 2.768629 7.663234 6.454620 9.016443 10.153058 5.140772 11.359168 2.180133 8.893705 6.765691 9.278764 11.577312 9.091135 8.131019 10.585324 12.589513 3.100343 2.543899 0.000000 13.186981 11.944623 13.092772 4.130581 5.189352 7.747389 2.183439 1.108855 2.775625 7.647242 6.451588 8.934103 9.930651 5.145284 11.116146 2.180474 8.890657 6.778000 9.297629 11.420363 9.100669 8.145112 10.550706 12.248703 2.535080 3.099590 1.775849 0.000000 11.138157 10.043225 10.764206 2.122259 2.638819 5.199049 2.201243 2.843250 1.105665 5.150959 4.073902 6.457697 7.627180 2.696845 8.844269 4.272841 6.433286 4.691412 6.767332 9.082294 6.811380 6.070577 8.116645 10.099767 3.102897 2.532269 2.615206 3.179705 0.000000 10.645739 9.428313 10.502164 2.120546 2.676802 5.163996 2.200267 2.823696 1.105792 5.143717 4.090322 6.344049 7.333466 2.716287 8.531612 4.264513 6.451253 4.739625 6.787862 8.877752 6.853167 6.122153 8.064296 9.676127 2.544373 3.103573 3.138586 2.600669 1.790839 0.000000 6.866694 6.005644 6.504776 3.745781 1.771118 1.039475 5.912733 6.946141 4.454414 2.040149 2.529968 2.101026 3.354615 2.376385 4.511132 8.375436 3.352962 3.945161 2.623633 4.792807 4.498665 4.750187 4.003552 5.829868 6.219386 6.221474 6.922431 6.931324 4.359197 4.371926 0.000000 4.015872 2.511510 3.273022 6.364171 5.190615 2.770988 8.719218 9.964292 7.477691 2.938817 4.230153 2.189137 1.092453 5.146611 2.169875 11.242836 2.657941 4.999545 3.445182 3.446557 3.777202 4.829464 3.917425 2.697159 8.642761 9.002107 10.194814 9.887604 7.719603 7.318643 3.709885 0.000000 15.189835 13.765531 14.690539 5.154857 6.919131 9.318775 2.832308 2.197999 4.245223 8.858602 7.467835 10.670015 11.665736 6.463149 12.979390 1.106058 9.867002 7.286510 11.170643 13.399369 9.703388 8.489643 12.534116 14.079363 3.173842 2.613461 2.546939 3.107127 4.482772 4.824009 8.634150 11.506262 0.000000 14.833648 13.320570 14.495580 5.151278 6.939908 9.299645 2.835315 2.198290 4.252740 8.849097 7.469885 10.603473 11.475295 6.470646 12.769470 1.106005 9.869157 7.303571 11.189057 13.266108 9.717920 8.509097 12.507208 13.777472 2.626394 3.164283 3.107053 2.545131 4.837834 4.492770 8.644407 11.237573 1.786039 0.000000 15.587743 14.265862 15.339378 5.945195 7.375445 9.928509 3.531974 2.200385 4.737071 9.664216 8.343508 11.196331 12.214952 7.158460 13.455395 1.105015 10.802283 8.376828 11.578278 13.782503 10.798704 9.664829 12.877138 14.585217 3.825529 3.817709 2.522819 2.525947 4.964805 4.950981 9.143500 12.122993 1.786734 1.786671 0.000000 5.674979 4.309715 4.193744 5.852347 5.065389 2.736458 8.278833 9.654895 7.154072 2.186487 3.459737 2.822605 2.570359 4.715627 3.691724 10.841893 1.092228 3.913010 4.067113 4.715258 2.159293 3.439160 4.856100 4.277446 8.293276 8.295678 9.816555 9.820393 7.295155 7.320051 3.738668 2.157675 10.898916 10.907135 11.796626 0.000000 10.022717 8.303424 9.012076 2.338495 3.960764 4.612596 4.093827 5.640336 3.746594 3.459438 2.162178 5.939924 6.494340 2.687564 7.906190 6.425865 3.915102 1.093224 7.015254 8.744805 3.430970 2.175095 8.335618 8.709240 3.906028 3.866061 6.072885 6.097415 4.307603 4.375036 4.620797 6.017432 6.328139 6.357705 7.496622 5.005783 0.000000 6.114643 6.102029 6.071212 6.031293 3.819504 2.625989 7.993819 8.810278 6.482335 3.961040 4.838685 2.179488 3.438053 4.712827 3.900161 10.310124 4.833738 6.197162 1.095934 3.442595 6.177984 6.777980 2.174962 5.401454 8.441026 8.297063 8.578054 8.730188 6.114596 6.317444 2.426414 4.351112 10.581353 10.708004 10.952663 4.682344 6.946768 0.000000 2.482879 4.002194 3.452584 9.516242 7.546485 5.360075 11.696556 12.636436 10.225676 6.390361 7.727968 3.952302 3.455058 8.147735 2.181999 14.105365 6.446031 8.843107 3.445065 1.093186 7.750575 8.867370 2.187028 2.737396 11.876282 12.074768 12.593839 12.416446 10.122405 9.895944 5.865799 4.343371 14.458313 14.305933 14.800785 5.653207 9.824006 4.350987 0.000000 7.649194 5.897843 5.932019 6.084733 6.232386 4.636512 8.311360 9.828031 7.563599 3.448321 3.926670 5.154950 4.888514 5.401968 5.993183 10.744883 2.159293 3.425618 6.449626 7.134042 1.095830 2.183603 7.319942 6.242635 8.144421 8.124791 10.139349 10.156675 7.886044 7.938893 5.463017 4.146930 10.646964 10.669297 11.797645 2.468948 4.342536 6.931413 8.026701 0.000000 4.860644 5.770348 5.393454 8.413703 6.198966 4.591383 10.390766 11.157746 8.868436 5.892458 7.021299 3.450999 3.921830 7.069227 3.423095 12.676782 6.398545 8.322978 2.167510 2.174144 7.796135 8.674030 1.094689 4.691873 10.774018 10.755339 10.935861 10.968087 8.543869 8.574080 4.701432 5.011791 13.011232 13.040515 13.276885 5.869730 9.178813 2.497988 2.519017 8.329041 0.000000 9.645477 7.757208 8.204401 4.775824 5.849845 5.361273 6.583293 8.130197 6.235452 3.963970 3.456031 6.375401 6.482584 4.681892 7.795525 8.800234 3.447795 2.173510 7.648024 8.863905 2.188503 1.094062 8.784028 8.251119 6.294586 6.261739 8.566020 8.588161 6.723230 6.787380 5.825056 5.762335 8.607521 8.635964 9.892838 4.338824 2.517221 7.862975 9.864703 2.522612 9.747261 0.000000 C18H18F3NO2 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 0 319.1933095999998 AuxInfo=1/0/N:16,8,7,22,21,23,20,19,18,17,9,13,15,12,11,10,14,24,1,2,3,6,5,4/E:(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:42FFFOO1NCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s6;s10;s6;s12;s4s5s11;s13;s8;s10;s11;s12;s15;s17;s18s21;s19s20;s1s2s3s15;s7;s7;s8;s8;s9;s9;s6;s13;s16;s16;s16;s17;s18;s19;s20;s21;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4847884 0.0807264 0.0734711 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= 83994 LenC2= 12501 LenP2D= 38669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.22D-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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1199.60509911761 -1199.75460299014 -0.149503872527 -1199.91509831201 -0.160495321876 -1198.53342037783 1.381677934183 -1199.88706653650 -1.353646158675 -1200.04774283402 -0.160676297522 -1200.04867607483 -0.000933240802 -1200.04925676757 -0.000580692741 -1200.04935415700 -0.000097389428 -1200.04936560470 -0.000011447702 -1200.04949764939 -0.000132044691 -1200.04949752059 0.000000128803 -1200.04949797156 -0.000000450971 -1200.04949809516 -0.000000123604 -1200.04949813625 -0.000000041090 -1200.04949813678 -0.000000000524 -1200.04949813686 -0.000000000081 -1200.04949813687 -0.000000000010 -1200.04949814 18 1.194326445185e+03 -6.675050290649e+03 2.348281120107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 2818572288 MDV= 2087688156 LenX= 2087688156 LenY= 2087611539 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272073. 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= 1.65D-14 1.00D-09 XBig12= 7.54D+02 1.89D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.70D+02 3.76D+00. 126 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.80D-01 6.90D-02. 126 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 4.84D-04 1.70D-03. 87 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 8.60D-08 2.34D-05. 17 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.03D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.51D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.321 28.832 244.930 6.072 13.577 122.113 552.004 61.081 503.079 6.980 43.803 207.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2992.800S 2017-04-14T03:03:56.000+02:00 -24.30230 -24.30057 -24.29418 -18.81296 -18.77060 -14.03424 -10.14900 -10.03900 -9.97452 -9.97199 -9.96037 -9.94815 -9.93356 -9.92972 -9.92795 -9.92675 -9.92621 -9.92338 -9.92048 -9.91612 -9.91180 -9.90542 -9.90534 -9.89063 -1.18324 -1.11015 -1.10160 -1.01588 -0.93702 -0.88539 -0.80602 -0.78391 -0.73776 -0.72905 -0.71211 -0.70152 -0.67584 -0.66750 -0.63892 -0.60748 -0.58814 -0.58057 -0.56709 -0.54911 -0.53259 -0.52728 -0.51483 -0.50993 -0.50939 -0.48393 -0.47395 -0.45751 -0.45307 -0.44936 -0.43112 -0.42691 -0.41612 -0.41012 -0.40924 -0.39780 -0.38881 -0.38553 -0.38502 -0.38374 -0.37979 -0.36563 -0.36245 -0.35956 -0.35548 -0.35406 -0.34647 -0.33989 -0.33860 -0.33701 -0.32665 -0.32357 -0.32112 -0.31736 -0.30383 -0.30144 -0.29884 -0.29266 -0.26573 -0.25248 -0.25001 -0.24175 -0.23939 -0.18729 -0.09290 -0.07528 -0.06070 -0.02641 -0.00432 0.03531 0.04085 0.04577 0.04644 0.07748 0.08199 0.08445 0.09099 0.10104 0.10782 0.11312 0.11712 0.12175 0.12623 0.12717 0.13646 0.13755 0.14297 0.15022 0.15662 0.16236 0.16715 0.16976 0.17540 0.17934 0.18084 0.18479 0.19528 0.20232 0.20425 0.21220 0.21618 0.21707 0.22962 0.23433 0.24117 0.24290 0.25168 0.25831 0.25988 0.26410 0.26537 0.27206 0.27874 0.28162 0.28720 0.29198 0.29828 0.30088 0.30487 0.30726 0.32014 0.32989 0.33132 0.33318 0.33653 0.34183 0.35064 0.35391 0.35910 0.36583 0.37346 0.37461 0.37826 0.38365 0.38721 0.38788 0.39201 0.40183 0.40420 0.40741 0.41299 0.41707 0.42603 0.43100 0.44658 0.44985 0.45920 0.46842 0.47272 0.47986 0.48438 0.49448 0.50369 0.52076 0.53056 0.53447 0.55210 0.58705 0.59885 0.60182 0.61010 0.61542 0.62033 0.62860 0.64662 0.66007 0.68075 0.68971 0.70033 0.71550 0.73025 0.75615 0.76442 0.78039 0.80075 0.82277 0.83923 0.84304 0.85915 0.87593 0.89098 0.89258 0.90900 0.91850 0.93178 0.93719 0.94495 0.95096 0.95535 0.96391 0.97305 0.98172 0.99182 0.99587 1.01442 1.02674 1.03026 1.05314 1.06013 1.07216 1.08714 1.09064 1.09598 1.10550 1.11514 1.12146 1.12404 1.13819 1.14932 1.16612 1.17382 1.18872 1.22473 1.23721 1.25487 1.26393 1.28143 1.33541 1.35539 1.42389 1.46423 1.47794 1.51713 1.68419 1.76024 1.80333 1.85958 2.17620 22.22671 22.30051 22.40835 22.47789 22.49184 22.53724 22.54575 22.56272 22.56812 22.59254 22.62790 22.63148 22.65259 22.66706 22.68434 22.69183 22.76295 22.77049 31.54362 41.51246 41.54934 52.91356 52.93706 53.06184 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 F F F O O N 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 -0.165439 -0.168370 -0.168693 -0.280084 -0.324183 -0.516849 -0.370736 -0.344060 -0.256220 0.324272 0.017678 0.476290 -0.500276 0.227914 0.319389 -0.686656 -0.371225 -0.311346 -0.437824 -0.386878 -0.221596 -0.257713 -0.181847 0.242433 0.210287 0.208349 0.197001 0.198187 0.226156 0.225652 0.370796 0.298413 0.212170 0.212769 0.219962 0.269676 0.271266 0.251553 0.265776 0.232992 0.236199 0.234816 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 F F F O O N C C C C C C C C C C C C C C C C C C -0.165439 -0.168370 -0.168693 -0.280084 -0.324183 -0.146053 0.047900 0.051128 0.195587 0.324272 0.017678 0.476290 -0.201863 0.227914 0.319389 -0.041755 -0.101549 -0.040080 -0.186270 -0.121102 0.011396 -0.022897 0.054351 0.242433 0.00000 1.99470298e+00 -3.74081881e-01 -5.80696351e-01 3.39321184e+02 2.88319579e+01 2.44929650e+02 6.07169439e+00 1.35773727e+01 1.22113067e+02 -7.1729 -0.0006 0.0005 0.0009 3.3075 3.7464 9.4121 12.3517 27.5593 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 -5.2062 12.1806 27.5524 37.9467 47.8271 61.3667 69.5214 88.8225 112.0667 116.4605 133.3555 136.9543 158.3143 190.3859 193.0798 219.0832 238.0489 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