Gaussian 09 GINC-KIMIK2032 CBGUSER 000189437 EM64L-G09RevD.01 17-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 366.72320959999973 0 1 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1077.inp" -scrdir="/scratch/" chk=000189437.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 000189437 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 35 32 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 22 22 23 23 24 25 25 25 19 14 25 21 21 21 8 9 8 10 16 12 11 15 13 26 19 20 14 27 17 21 15 28 18 29 18 30 31 22 23 32 24 33 24 34 35 36 37 38 1.726 1.7534 1.8011 1.3441 1.3444 1.3449 1.3663 1.3609 1.4833 1.4038 1.4041 1.4064 1.4822 1.4111 1.4017 1.0958 1.4027 1.4049 1.4004 1.0893 1.4014 1.5039 1.3929 1.0878 1.3968 1.0912 1.3979 1.0914 1.0902 1.3961 1.3973 1.0926 1.3981 1.09 1.3991 1.0898 1.09 1.1005 1.0964 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 8 10 6 6 7 6 6 11 7 7 13 9 9 19 8 8 14 10 10 17 2 2 12 9 9 14 7 7 18 13 13 18 16 16 17 1 1 11 11 11 23 3 3 3 4 4 5 19 19 24 20 20 24 22 22 23 2 2 2 36 36 37 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 9 10 16 16 7 12 12 11 15 15 13 26 26 19 20 20 14 27 27 17 21 21 12 15 15 14 28 28 18 29 29 18 30 30 17 31 31 11 22 22 23 32 32 4 5 13 5 13 13 24 33 33 24 34 34 23 35 35 36 37 38 37 38 38 106.0566 118.3849 119.9539 120.1688 119.8761 116.2601 122.3782 121.361 116.2292 122.5906 121.1722 119.682 119.3573 120.9587 121.5684 120.0742 118.3546 118.1222 120.4635 121.4085 120.4296 118.4955 121.0739 115.3322 124.1645 120.5018 117.9964 119.7937 122.2099 119.986 120.132 119.8796 119.5863 121.1094 119.3041 120.4331 119.8577 119.7091 119.7196 118.4001 121.8766 120.3268 119.3187 120.3508 103.4385 103.3284 116.3063 103.8037 114.1878 114.239 118.9176 120.4227 120.6587 120.3268 119.7333 119.9385 120.1898 119.7398 120.0694 107.2213 112.4265 112.394 107.8903 107.7424 108.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 14 14 14 9 9 8 8 10 10 16 16 8 8 16 16 8 8 10 10 6 6 7 7 6 6 15 15 6 6 11 11 7 7 26 26 9 9 20 20 9 9 19 19 8 8 27 27 10 10 21 21 10 10 10 17 17 17 2 2 12 12 7 7 29 29 13 13 30 30 1 1 11 11 11 11 32 32 19 19 33 33 20 20 34 34 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 14 14 25 25 25 8 8 9 9 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 21 21 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 15 36 37 38 7 12 11 15 6 12 6 12 13 26 13 26 18 29 18 29 14 27 14 27 19 20 19 20 14 28 14 28 17 21 17 21 1 22 1 22 23 32 23 32 2 15 2 15 18 30 18 30 3 4 5 3 4 5 9 28 9 28 17 31 17 31 16 31 16 31 24 33 24 33 24 34 24 34 23 35 23 35 22 35 22 35 174.9207 -5.5323 -175.8744 65.7107 -57.6595 179.8289 -0.4497 179.9408 -1.0802 41.3483 -138.3762 -138.2384 42.0372 179.3943 -1.1162 -1.0179 178.4717 -179.7003 0.865 0.7127 -178.7219 1.2054 -177.9295 -179.0872 1.7779 -127.5755 51.8073 53.4299 -127.1873 1.7797 -178.1756 -179.2907 0.7539 0.6629 -179.6886 -178.8183 0.8302 0.9275 -179.7721 -178.4655 0.8349 179.5717 -1.1254 -1.0259 178.277 179.1112 -0.4538 -1.7625 178.6725 0.0024 179.8249 -179.6369 0.1856 176.5048 -63.0806 56.1993 -3.8491 116.5655 -124.1545 179.5175 -0.5283 -0.9577 178.9965 -0.0443 -179.9237 179.3918 -0.4876 -0.3135 179.5661 179.8608 -0.2597 179.1811 -0.4649 -0.1282 -179.7742 0.5271 -179.9081 -178.7685 0.7963 -0.3975 179.9541 179.2476 -0.4008 0.1999 179.8471 -179.3639 0.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13661 LenP2D= 41749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00345 0.00561 0.01043 0.01506 0.01521 0.01707 0.01754 0.01828 0.01920 0.01944 0.02014 0.02039 0.02048 0.02056 0.02070 0.02078 0.02081 0.02086 0.02096 0.02107 0.02110 0.02113 0.02118 0.02124 0.02126 0.02132 0.02139 0.02281 0.02582 0.02960 0.09736 0.10275 0.10611 0.10684 0.14731 0.15360 0.15988 0.15994 0.15998 0.16000 0.16001 0.16004 0.16016 0.16020 0.16031 0.16116 0.16459 0.21658 0.21971 0.22087 0.22668 0.23210 0.23444 0.23589 0.23817 0.24509 0.24851 0.24919 0.24978 0.24997 0.25009 0.25068 0.25111 0.25180 0.25524 0.26344 0.29676 0.30522 0.33047 0.33649 0.33881 0.34032 0.34114 0.34261 0.34331 0.34519 0.34631 0.34723 0.34796 0.34818 0.34830 0.34867 0.34975 0.35204 0.35293 0.38893 0.41161 0.41549 0.41645 0.42087 0.44007 0.44393 0.44542 0.45057 0.45272 0.45613 0.45860 0.45938 0.46010 0.46778 0.48789 0.50782 0.52022 0.54834 0.55741 0.56363 0.80636 RFO step: Lambda=-1.21797324D-06. 1 2 0.00120448 0.00000075 0.00000086 0.00000079 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 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 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 3.47794 3.44549 3.54980 2.67418 2.69502 2.68472 2.59222 2.58300 2.82464 2.67855 2.68596 2.67531 2.82873 2.68209 2.66657 2.06720 2.68163 2.69389 2.67577 2.06640 2.67158 2.83799 2.66872 2.05926 2.66402 2.06862 2.66669 2.06652 2.06854 2.66263 2.65950 2.06730 2.66752 2.06645 2.67126 2.06864 2.06918 2.07977 2.07984 2.07984 1.78973 2.07842 2.07867 2.13578 2.06871 2.02552 2.12563 2.13199 2.01198 2.13240 2.13724 2.09987 2.06039 2.12293 2.20503 2.04798 2.03016 2.07901 2.11194 2.09213 2.11165 2.06886 2.10259 2.04111 2.16507 2.07701 2.07297 2.08770 2.12250 2.10887 2.10200 2.07217 2.07409 2.09965 2.10944 2.10316 2.09113 2.08888 2.13125 2.01096 2.13966 2.13115 2.04193 2.11008 1.84938 1.85696 1.97540 1.83675 1.96579 1.96871 2.08567 2.08873 2.10871 2.09182 2.09186 2.09950 2.08763 2.08713 2.10836 1.83466 1.93313 1.92935 1.91220 1.91431 1.93746 3.08185 -0.05970 -3.07595 1.14340 -1.01154 3.13957 -0.01232 -3.10909 -0.02610 0.21820 -2.91305 -2.91445 0.23747 -3.14003 0.00357 -0.00702 3.13657 3.14147 0.01866 0.00877 -3.11405 0.03397 -3.09248 -3.11855 0.03819 -2.54406 0.59161 0.65632 -2.49120 0.04172 -3.09297 3.12050 -0.01418 0.00109 3.12833 3.14061 -0.01534 0.07011 -3.12924 -3.06561 0.01822 3.12488 -0.02414 -0.02204 3.11213 3.12434 -0.01729 -0.03222 3.10933 0.00326 -3.13753 -3.12371 0.01869 3.01565 -1.17009 0.90607 -0.14022 1.95722 -2.24980 3.12279 -0.02585 -0.01876 3.11579 -0.00454 -3.13920 3.11859 -0.01607 -0.00153 3.13313 3.13925 -0.00927 3.08773 -0.04082 0.00021 -3.12833 0.00746 -3.13569 -3.12642 0.01361 -0.01577 3.13798 3.11262 -0.01681 0.01204 3.14132 -3.12799 0.00130 0.00003 -0.00019 0.00001 -0.00046 -0.00043 -0.00037 -0.00018 0.00006 -0.00005 -0.00007 0.00004 0.00008 -0.00017 0.00007 0.00000 0.00002 -0.00003 0.00011 0.00013 0.00002 0.00000 0.00019 -0.00002 0.00005 0.00010 0.00001 0.00000 0.00005 0.00001 0.00009 -0.00005 0.00001 0.00001 0.00003 0.00015 0.00003 0.00000 0.00004 0.00004 0.00004 0.00007 0.00006 0.00000 -0.00002 0.00002 -0.00004 0.00004 -0.00001 0.00002 -0.00008 0.00006 0.00003 0.00001 -0.00004 -0.00012 0.00014 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00005 0.00003 -0.00008 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00005 0.00004 0.00007 -0.00009 0.00004 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00005 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00034 0.00003 -0.00004 -0.00017 -0.00047 0.00053 -0.00026 0.00021 -0.00015 -0.00003 -0.00003 0.00006 -0.00010 -0.00014 0.00004 0.00004 -0.00011 0.00017 -0.00009 0.00002 -0.00002 0.00019 0.00011 0.00001 -0.00007 0.00004 0.00009 -0.00006 0.00000 0.00006 -0.00007 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00007 -0.00015 0.00005 -0.00024 0.00019 0.00004 0.00028 -0.00033 -0.00014 -0.00011 0.00018 -0.00013 -0.00001 0.00014 0.00016 -0.00005 -0.00011 -0.00015 -0.00011 0.00026 -0.00001 -0.00022 0.00023 0.00014 -0.00005 -0.00009 0.00016 0.00003 -0.00018 -0.00009 -0.00016 0.00024 0.00006 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00016 -0.00021 0.00000 0.00013 -0.00025 0.00012 0.00042 -0.00042 0.00002 0.00013 0.00013 -0.00027 0.00008 -0.00014 0.00006 -0.00006 0.00007 -0.00001 -0.00003 0.00005 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0.00017 -0.00006 -0.00004 0.00010 -0.00004 -0.00017 0.00021 0.00009 -0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00018 0.00019 0.00001 0.00006 -0.00007 -0.00009 -0.00024 0.00015 -0.00008 0.00012 0.00010 -0.00008 0.00013 -0.00004 0.00006 -0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00012 -0.00017 -0.00016 0.00012 0.00013 0.00020 -0.00038 -0.00039 0.00012 0.00015 0.00012 0.00002 0.00029 -0.00048 -0.00046 0.00168 0.00141 0.00149 0.00122 -0.00031 -0.00030 -0.00013 -0.00012 0.00032 0.00027 0.00013 0.00008 0.00006 0.00004 0.00036 0.00033 -0.00061 -0.00065 -0.00062 -0.00066 0.00026 0.00044 0.00027 0.00045 0.00001 0.00020 0.00000 0.00019 0.00028 -0.00001 0.00032 0.00003 -0.00001 0.00007 -0.00004 0.00003 -0.00027 -0.00026 -0.00025 -0.00024 0.00010 0.00009 -0.00009 -0.00010 0.00021 0.00029 0.00034 0.00039 0.00047 0.00053 0.00012 -0.00007 0.00011 -0.00008 -0.00002 -0.00010 0.00003 -0.00006 -0.00010 -0.00002 -0.00009 -0.00001 -0.00024 -0.00020 0.00002 0.00007 0.00000 0.00001 -0.00008 -0.00006 -0.00007 -0.00004 -0.00012 -0.00009 0.00006 0.00003 0.00005 0.00002 3.47805 3.44536 3.55020 2.67428 2.69499 2.68488 2.59230 2.58300 2.82451 2.67849 2.68592 2.67530 2.82880 2.68219 2.66664 2.06717 2.68159 2.69395 2.67567 2.06641 2.67165 2.83780 2.66861 2.05922 2.66402 2.06864 2.66666 2.06652 2.06854 2.66257 2.65954 2.06727 2.66761 2.06640 2.67117 2.06865 2.06918 2.07974 2.07979 2.07979 1.78975 2.07843 2.07883 2.13553 2.06879 2.02554 2.12565 2.13195 2.01187 2.13235 2.13740 2.09987 2.06055 2.12277 2.20520 2.04795 2.03002 2.07891 2.11179 2.09239 2.11154 2.06899 2.10258 2.04097 2.16504 2.07718 2.07291 2.08766 2.12260 2.10883 2.10183 2.07238 2.07417 2.09960 2.10941 2.10314 2.09115 2.08888 2.13123 2.01078 2.13985 2.13116 2.04199 2.11001 1.84929 1.85672 1.97555 1.83667 1.96591 1.96881 2.08559 2.08886 2.10867 2.09188 2.09183 2.09948 2.08760 2.08715 2.10837 1.83453 1.93296 1.92919 1.91231 1.91444 1.93766 3.08147 -0.06009 -3.07583 1.14355 -1.01142 3.13958 -0.01203 -3.10956 -0.02656 0.21989 -2.91165 -2.91296 0.23869 -3.14034 0.00327 -0.00715 3.13645 -3.14139 0.01893 0.00890 -3.11397 0.03403 -3.09244 -3.11819 0.03852 -2.54467 0.59096 0.65570 -2.49186 0.04198 -3.09253 3.12077 -0.01374 0.00110 3.12853 3.14061 -0.01515 0.07039 -3.12925 -3.06529 0.01826 3.12487 -0.02407 -0.02209 3.11216 3.12408 -0.01755 -0.03247 3.10909 0.00336 -3.13744 -3.12380 0.01859 3.01586 -1.16981 0.90641 -0.13982 1.95770 -2.24927 3.12291 -0.02592 -0.01865 3.11571 -0.00456 -3.13930 3.11862 -0.01612 -0.00163 3.13311 3.13916 -0.00928 3.08749 -0.04101 0.00024 -3.12826 0.00746 -3.13568 -3.12650 0.01355 -0.01584 3.13794 3.11250 -0.01690 0.01210 3.14135 -3.12794 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000070 0.005311 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.950195e-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 1 2 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 22 22 23 23 24 25 25 25 19 14 25 21 21 21 8 9 8 10 16 12 11 15 13 26 19 20 14 27 17 21 15 28 18 29 18 30 31 22 23 32 24 33 24 34 35 36 37 38 1.8404 1.8233 1.8785 1.4151 1.4261 1.4207 1.3717 1.3669 1.4947 1.4174 1.4214 1.4157 1.4969 1.4193 1.4111 1.0939 1.4191 1.4255 1.416 1.0935 1.4137 1.5018 1.4122 1.0897 1.4097 1.0947 1.4112 1.0936 1.0946 1.409 1.4073 1.094 1.4116 1.0935 1.4136 1.0947 1.095 1.1006 1.1006 1.1006 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 14 8 8 8 10 6 6 7 6 6 11 7 7 13 9 9 19 8 8 14 10 10 17 2 2 12 9 9 14 7 7 18 13 13 18 16 16 17 1 1 11 11 11 23 3 3 3 4 4 5 19 19 24 20 20 24 22 22 23 2 2 2 36 36 37 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 9 10 16 16 7 12 12 11 15 15 13 26 26 19 20 20 14 27 27 17 21 21 12 15 15 14 28 28 18 29 29 18 30 30 17 31 31 11 22 22 23 32 32 4 5 13 5 13 13 24 33 33 24 34 34 23 35 35 36 37 38 37 38 38 102.544 119.0849 119.0988 122.371 118.5283 116.0536 121.7894 122.1543 115.2781 122.1776 122.4551 120.3137 118.0515 121.6347 126.3392 117.3403 116.3197 119.1186 121.0054 119.8703 120.9884 118.5372 120.4693 116.947 124.0493 119.0037 118.7724 119.6161 121.6102 120.8292 120.4355 118.7268 118.8365 120.3012 120.8623 120.5021 119.8128 119.684 122.1117 115.2194 122.5935 122.1058 116.9938 120.8989 105.9616 106.3959 113.1823 105.2381 112.6313 112.7988 119.5001 119.6753 120.8203 119.8525 119.8549 120.2925 119.6126 119.5838 120.7999 105.1182 110.7603 110.5434 109.5608 109.6819 111.0083 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 14 14 14 9 9 8 8 10 10 16 16 8 8 16 16 8 8 10 10 6 6 7 7 6 6 15 15 6 6 11 11 7 7 26 26 9 9 20 20 9 9 19 19 8 8 27 27 10 10 21 21 10 10 10 17 17 17 2 2 12 12 7 7 29 29 13 13 30 30 1 1 11 11 11 11 32 32 19 19 33 33 20 20 34 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 14 14 25 25 25 8 8 9 9 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 21 21 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 15 36 37 38 7 12 11 15 6 12 6 12 13 26 13 26 18 29 18 29 14 27 14 27 19 20 19 20 14 28 14 28 17 21 17 21 1 22 1 22 23 32 23 32 2 15 2 15 18 30 18 30 3 4 5 3 4 5 9 28 9 28 17 31 17 31 16 31 16 31 24 33 24 33 24 34 24 34 23 35 23 35 22 35 22 176.5773 -3.4203 -176.2389 65.5121 -57.9571 179.8839 -0.7059 -178.1375 -1.4954 12.5022 -166.9057 -166.9858 13.6063 -179.9102 0.2044 -0.4024 179.7122 -180.0069 1.0689 0.5024 -178.4219 1.9462 -177.1861 -178.6797 2.1881 -145.7639 33.8966 37.6043 -142.7352 2.3904 -177.214 178.7917 -0.8127 0.0624 179.2401 179.9436 -0.8787 4.0172 -179.2924 -175.6463 1.0441 179.0422 -1.383 -1.2629 178.3119 179.0117 -0.9905 -1.846 178.1518 0.1867 -179.7673 -178.9752 1.0708 172.7841 -67.0415 51.914 -8.0338 112.1407 -128.9039 178.9228 -1.481 -1.0747 178.5214 -0.2604 -179.8628 178.682 -0.9205 -0.0879 179.5151 179.8658 -0.5312 176.9138 -2.3386 0.0122 -179.2402 0.4277 -179.6617 -179.1308 0.7799 -0.9035 179.7931 178.3401 -0.9632 0.6899 179.9845 -179.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.72320959999973 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0.92405 1.80275 1.79902 1.78736 0.22721 0.22720 0.22810 0.92478 0.88029 0.73292 0.95065 0.85950 0.61865 0.74101 1.22740 0.97716 1.00773 1.07875 0.83417 1.79271 1.79646 1.80859 0.21110 0.21110 0.20921 0.63718 0.67744 0.83118 0.34749 0.49546 0.84669 1.13094 0.86129 1.02784 0.89214 1.12440 1.41584 1.40981 0.29338 0.49326 0.49340 1.13095 0.86129 1.02754 0.89896 1.38681 1.19485 1.36591 0.47493 0.33980 0.45744 1.13095 0.86129 1.02716 0.89968 1.41182 1.40376 1.13243 0.49768 0.48056 0.29555 1.15972 0.83028 0.88282 0.76603 0.95867 1.09760 0.88184 -0.04026 0.22203 0.28387 1.17433 0.81379 0.75785 0.42282 0.90739 0.90438 0.80810 -0.10258 -0.17676 0.10219 1.17436 0.81383 0.76699 0.40373 0.91132 0.88553 0.78769 -0.05711 0.07453 0.20895 1.17435 0.81381 0.76382 0.41991 0.87846 0.92148 0.78403 0.00313 0.01965 0.23295 1.17434 0.81385 0.75120 0.59535 0.91610 0.91171 0.79724 0.09065 0.20589 0.22476 1.17429 0.81375 0.75465 0.39112 0.84730 0.87956 0.90255 0.00593 -0.01411 -0.21001 1.17428 0.81394 0.74674 0.54059 0.91456 0.92536 0.80932 0.03900 0.17277 0.19925 1.17426 0.81400 0.75351 0.39488 0.92488 0.86963 0.84984 -0.13082 -0.03699 0.12993 1.17436 0.81390 0.75032 0.62283 0.94294 0.88487 0.79271 -0.01880 -0.04432 0.23527 1.17428 0.81389 0.74701 0.52544 0.94821 0.89842 0.80413 0.20553 -0.09996 0.22110 1.17437 0.81396 0.75436 0.55284 0.92437 0.90426 0.79629 0.09638 0.19515 0.18885 1.17436 0.81402 0.75265 0.56791 0.94885 0.88776 0.78932 0.18462 0.08564 0.18512 1.17437 0.81410 0.75475 0.51554 0.91981 0.90248 0.80266 0.01051 0.10262 0.21630 1.17435 0.81376 0.74482 0.69184 0.89778 0.89358 0.81058 0.20313 0.14579 0.00052 1.17438 0.81395 0.75587 0.54677 0.84330 0.86841 0.90696 0.19152 0.09811 0.17366 1.17464 0.81373 0.82234 0.26649 0.75842 0.88135 0.74010 0.10649 0.11462 0.09183 1.17435 0.81404 0.75207 0.50789 0.84372 0.86447 0.92303 0.18209 0.06202 0.11771 1.17437 0.81412 0.75459 0.51428 0.83186 0.87415 0.91902 0.11954 0.10170 0.13287 1.17440 0.81413 0.75699 0.52236 0.83828 0.88518 0.89396 0.16667 0.17447 -0.00689 1.17417 0.81437 0.72374 0.81730 0.82661 0.96287 0.95553 0.12274 0.25268 0.24713 0.50801 0.20319 0.51433 0.21888 0.51592 0.21149 0.51738 0.22592 0.51353 0.21980 0.51738 0.24324 0.51346 0.22372 0.51403 0.22922 0.51769 0.24530 0.51749 0.24432 0.50413 0.22288 0.50884 0.22244 0.50697 0.21552 4.5585 -3.6000 1.5334 6.0076 -145.3362 -147.4364 -156.1764 12.9601 -8.3869 2.9737 4.3134 2.2133 -6.5267 12.9601 -8.3869 2.9737 -28.1294 101.2896 100.2719 32.5018 -41.5310 42.4331 -38.2639 36.9162 35.5528 34.8344 -10030.7764 -4616.5591 -1252.6805 443.4884 287.6219 275.8621 -223.9048 588.3217 -256.1096 -2133.5098 -1871.3046 -944.6146 -36.1522 103.7057 77.7773 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 0 366.72320959999973 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290571 0.000000 10.464276 10.175162 0.000000 9.183176 9.482687 2.268565 0.000000 8.620824 9.232482 2.270660 2.262145 0.000000 4.517828 4.649626 6.435943 5.224998 5.131316 0.000000 6.751190 5.312021 4.886535 4.378809 4.299747 2.432496 0.000000 5.405795 4.096643 6.216416 5.397436 5.260595 1.371744 1.494736 0.000000 3.304719 4.159205 7.764679 6.451143 6.324513 1.366863 3.699825 2.360694 0.000000 7.096320 6.563762 3.727980 3.069271 2.946605 2.799506 1.417426 2.510783 4.161390 0.000000 2.859646 5.420354 8.257475 6.677218 6.615730 2.420001 4.844257 3.695528 1.496901 4.954911 0.000000 5.378784 2.769318 7.415720 6.759110 6.557831 2.435572 2.547721 1.415714 2.782033 3.806721 4.276716 0.000000 8.472205 7.755971 2.435396 2.436719 2.434601 4.206168 2.453431 3.812049 5.569451 1.411089 6.306348 4.991550 0.000000 4.396198 1.823274 8.643307 7.786037 7.575623 2.828566 3.830530 2.441338 2.436869 4.945470 3.831158 1.415958 6.234322 0.000000 3.196579 2.863928 8.800833 7.653980 7.479400 2.439056 4.283024 2.789694 1.419301 5.091394 2.556435 2.436892 6.480862 1.412225 0.000000 7.919181 5.555006 5.053820 5.018310 5.033288 3.743262 1.421351 2.555276 4.901927 2.440022 6.155098 3.022561 2.808657 4.430354 5.215342 0.000000 9.428134 7.927687 2.782559 3.476388 3.587882 5.084993 2.854421 4.348842 6.434927 2.458466 7.363632 5.257408 1.413740 6.624223 7.134440 2.449119 0.000000 9.170774 6.927268 4.192547 4.657428 4.749416 4.885990 2.461982 3.844919 6.142599 2.821002 7.285829 4.427398 2.431960 5.837245 6.579886 1.409740 1.411151 0.000000 1.840446 5.901289 9.441283 7.888384 7.634094 3.702053 6.116039 4.901976 2.602281 6.223504 1.419057 5.282567 7.568705 4.570654 3.190344 7.416956 8.654172 8.574893 0.000000 4.148809 6.543037 7.740011 5.897114 6.184641 2.831026 5.000197 4.166494 2.496596 4.807234 1.425547 5.045360 6.019237 4.868657 3.733479 6.341385 7.176024 7.301196 2.416559 0.000000 9.092675 9.059351 1.415113 1.426144 1.420692 5.089074 3.815042 5.012741 6.396857 2.504266 6.845302 6.298776 1.501798 7.442845 7.488492 4.310151 2.531256 3.815668 8.032738 6.336989 0.000000 2.753614 7.262358 10.093204 8.386406 8.214114 4.850487 7.243003 6.138489 3.888488 7.161606 2.480551 6.635260 8.431432 5.956603 4.563064 8.591948 9.614662 9.672958 1.409006 2.811662 8.693306 0.000000 4.639725 7.794521 8.505598 6.526351 6.873545 4.213148 6.316807 5.559738 3.813724 5.957209 2.478987 6.442919 7.057327 6.186954 4.957889 7.670593 8.293574 8.550326 2.803978 1.407346 7.138199 2.441869 0.000000 4.087696 8.109796 9.670728 7.779340 7.875114 5.057589 7.331718 6.415916 4.362650 7.050397 2.868708 7.133188 8.209325 6.650093 5.296952 8.705495 9.457044 9.664825 2.436532 2.441169 8.296222 1.411589 1.413568 0.000000 4.480108 1.878472 11.515829 10.591906 10.326355 5.439975 6.714817 5.319650 4.505824 7.812097 5.367037 4.222528 9.117086 2.888031 3.095194 7.197668 9.479476 8.598915 5.421543 6.620841 10.295778 6.644999 7.660898 7.671998 0.000000 6.427970 6.720842 4.113180 3.010875 2.775373 2.407042 2.159647 2.680511 3.677679 1.093913 4.197820 4.076994 2.192503 4.978855 4.821979 3.423188 3.457277 3.914747 5.416827 3.947136 2.730062 6.245796 5.009351 6.076391 7.743072 0.000000 6.339110 2.868157 7.538189 7.164104 6.932696 3.423402 2.794148 2.189715 3.874888 4.178596 5.369204 1.093491 5.152770 2.177825 3.429777 2.728725 5.126501 4.073497 6.357805 6.104031 6.569040 7.719952 7.507270 8.223790 4.608867 4.680385 0.000000 2.638693 3.060378 9.827662 8.595686 8.423822 3.411527 5.370431 3.878227 2.174979 6.138406 2.779155 3.438188 7.537270 2.189763 1.089712 6.290516 8.219885 7.662394 2.957355 4.052168 8.492728 4.251966 5.078286 5.160575 2.597906 5.792309 4.350533 0.000000 7.993213 4.892726 6.115317 6.076367 6.103518 4.125179 2.189719 2.794453 5.079775 3.439323 6.456712 2.720919 3.902954 4.075348 5.094170 1.094665 3.430346 2.160806 7.664972 6.800528 5.404418 8.918765 8.177384 9.146375 6.647468 4.334649 2.094422 6.116970 0.000000 10.475958 8.970567 2.415703 3.693453 3.869279 6.147680 3.947945 5.442271 7.504915 3.447598 8.383403 6.330609 2.180499 7.707281 8.227144 3.443901 1.093554 2.184130 9.670441 8.118820 2.749491 10.583023 9.170582 10.360644 10.552644 4.361765 6.140559 9.312035 4.335149 0.000000 10.071521 7.355694 4.830761 5.545696 5.680656 5.860819 3.450383 4.725453 7.063515 3.915601 8.270003 5.082325 3.425951 6.483455 7.366407 2.172548 2.172429 1.094624 9.553399 8.322469 4.700058 10.686692 9.588628 10.705140 9.118807 5.009302 4.528191 8.431495 2.480153 2.514238 0.000000 5.010190 6.557399 6.901544 5.010877 5.561588 2.473515 4.288086 3.680266 2.633748 4.028665 2.155143 4.721629 5.170437 4.817643 3.924200 5.583138 6.292334 6.454334 3.399371 1.093966 5.519092 3.905329 2.181426 3.439376 6.913991 3.251984 5.708865 4.464798 6.108643 7.211010 7.467636 0.000000 2.826954 7.790011 11.055212 9.396892 9.102927 5.805263 8.198129 7.048447 4.769127 8.143943 3.460325 7.438148 9.417882 6.645873 5.258446 9.535674 10.601163 10.641187 2.169495 3.904889 9.664759 1.093519 3.439491 2.184052 6.957404 7.226572 8.504378 4.785648 9.824768 11.572481 11.647787 4.998326 0.000000 5.733934 8.663181 8.357160 6.247876 6.858417 4.848201 6.707367 6.143436 4.667405 6.191553 3.463541 7.139110 7.139258 7.017289 5.866055 8.025725 8.393381 8.774625 3.898602 2.170893 7.052752 3.436882 1.094680 2.181185 8.622438 5.251004 8.167035 6.055991 8.609154 9.189719 9.809735 2.514118 4.350832 0.000000 4.923737 9.162442 10.377742 8.431217 8.570032 6.121852 8.349834 7.485810 5.457475 7.983484 3.963625 8.226355 9.076986 7.734528 6.371033 9.729704 10.360551 10.641685 3.427443 3.438731 9.038198 2.172020 2.186822 1.094961 8.636517 6.979067 9.316389 6.176121 10.201710 11.223942 11.691402 4.354186 2.512512 2.526410 0.000000 5.383063 2.412117 12.435131 11.596415 11.301529 6.488102 7.601049 6.262981 5.597407 8.759886 6.460662 5.063978 10.027181 3.825108 4.183208 7.953376 10.297607 9.333745 6.454257 7.716289 11.252794 7.637882 8.737347 8.703113 1.100569 8.752087 5.274711 3.687258 7.302630 11.352952 9.764257 8.004869 7.872493 9.700570 9.641715 0.000000 4.447794 2.491112 11.652958 10.542584 10.482153 5.419667 6.882051 5.454779 4.387664 7.927755 5.084346 4.495095 9.256876 3.131814 3.047373 7.435055 9.676615 8.840874 5.143584 6.233415 10.393206 6.270689 7.196193 7.211942 1.100602 7.800101 5.003702 2.379159 6.927361 10.757009 9.396242 6.544683 6.610072 8.118535 8.140062 1.798241 0.000000 3.644788 2.488172 11.437070 10.515847 10.067563 5.313936 6.781888 5.354833 4.287038 7.759482 5.005368 4.403629 9.097096 3.059841 2.975662 7.409819 9.574433 8.802223 4.852824 6.360263 10.187649 6.058472 7.330352 7.202029 1.100605 7.580215 4.908868 2.364643 6.978315 10.653341 9.401799 6.780980 6.272777 8.351456 8.145969 1.799585 1.814162 0.000000 0.2338288 0.1066877 0.0773749 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13653 LenP2D= 41656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1942.31632239602 -1942.40623446746 -0.089912071444 -1942.68665083219 -0.280416364731 -1942.69092717536 -0.004276343170 -1942.72469339851 -0.033766223146 -1942.72676178266 -0.002068384154 -1942.72697519880 -0.000213416135 -1942.72699881717 -0.000023618378 -1942.72700384244 -0.000005025266 -1942.72686585474 0.000137987702 -1942.72686609229 -0.000000237555 -1942.72686587822 0.000000214070 -1942.72686636344 -0.000000485215 -1942.72686637396 -0.000000010519 -1942.72686637462 -0.000000000665 -1942.72686637477 -0.000000000148 -1942.72686637475 0.000000000022 -1942.72686637 17 1.936788463527e+03 -9.231799820715e+03 3.025141095771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79344845e+00 -1.41636273e+00 6.03287044e-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 17 16 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005696557 -0.017298567 -0.046071620 -0.016308031 -0.035727788 -0.005738970 -0.067511024 -0.016311529 0.020303316 0.037463238 0.051037815 0.039879931 0.017024385 -0.000453379 -0.072441291 -0.001583218 0.006456771 0.000960983 0.009920067 -0.000642563 -0.002714630 -0.000782108 0.001069605 0.001674638 -0.003424928 -0.000327696 0.001911682 0.003908540 0.008383820 -0.003063126 -0.004550429 -0.006185693 0.000872725 -0.010612580 0.005624273 0.005049466 -0.003955491 0.004500997 -0.001316549 0.002299179 0.001082526 0.000673701 0.003532319 0.009144193 0.003536833 0.000573515 -0.007466633 0.000386355 -0.011508256 0.001422791 0.002193483 -0.004616094 -0.007754129 0.004958103 0.001827435 0.012213861 0.025757504 -0.005436338 -0.000639697 0.005971289 0.013138673 -0.031255199 0.011203288 0.004983438 0.004875242 -0.003858098 -0.002029831 0.004820962 0.010570158 0.006184436 0.008710078 0.001482511 0.025365228 0.004649265 -0.005208657 0.000343135 -0.001158373 0.000543870 -0.001553089 -0.002498957 -0.001384863 0.002144726 -0.000564359 -0.000185127 0.001830309 -0.001976413 0.001002382 -0.002144818 0.002409702 -0.000775999 -0.001824315 -0.001918218 0.001761288 -0.001150464 -0.001592424 -0.000347425 0.001298606 0.000501565 -0.002523102 -0.000122877 0.001744474 0.003164706 0.002110421 0.002886168 0.000153373 -0.001995363 -0.001279995 0.000332180 0.001967183 0.000708160 0.003848497 -0.000502134 0.002809343 -0.002562803 0.072441291 0.014703138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1942.75993672871 -1942.76049711953 -0.000560390822 -1942.76049713274 -0.000000013209 -1942.76049970420 -0.000002571459 -1942.76051471766 -0.000015013463 -1942.76051345798 0.000001259677 -1942.76051516645 -0.000001708469 -1942.76051533872 -0.000000172275 -1942.76051537082 -0.000000032092 -1942.76051537177 -0.000000000953 -1942.76051537195 -0.000000000183 -1942.76051537197 -0.000000000015 -1942.76051537 12 1.935193603225e+03 -9.162863071559e+03 2.991675866860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V -100.712919 -88.111385 -24.302984 -24.296586 -24.294483 -14.007212 -10.148415 -9.980164 -9.967966 -9.967216 -9.965608 -9.948041 -9.941988 -9.940088 -9.939834 -9.934287 -9.931833 -9.930977 -9.930059 -9.928677 -9.928468 -9.927973 -9.926601 -9.921146 -9.920713 -9.192011 -7.712509 -7.017612 -7.004235 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57.405088 57.405481 57.405007 57.401164 57.396143 57.405128 57.398095 57.397187 57.393008 57.389620 57.380806 57.382249 80.069910 135.443070 135.437374 135.432156 495.286539 561.966889 1.935193603225D+03 PT6155S 2017-10-17T13:27:23.000+02:00 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 Cl S F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.001765 0.269154 -0.142288 -0.138487 -0.140878 -0.042609 0.388485 0.030173 -0.011591 -0.481083 0.454967 -0.335828 0.256880 -0.154080 -0.238042 -0.400824 -0.390252 -0.213142 -0.376162 -0.372931 0.229986 -0.241389 -0.236501 -0.219554 -0.897155 0.288798 0.266789 0.272582 0.256698 0.266664 0.239386 0.262825 0.256756 0.237016 0.238192 0.272987 0.268714 0.277508 0.00000 -14.00721 -10.14841 -9.98016 -9.96797 -9.96722 -9.96561 -9.94804 -9.94199 -9.94009 -9.93983 -9.93429 -9.93183 -9.93098 -9.93006 -9.92868 -9.92847 -9.92797 -9.92660 -9.92115 -9.92071 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-0.00982 0.00167 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97473 1.00999 1.08769 0.93066 1.80017 1.79705 1.79030 0.22773 0.22777 0.22858 0.88810 0.84993 0.76146 0.92444 0.85848 0.74382 0.74106 1.22733 0.97813 1.00731 1.08248 0.86063 1.79107 1.79431 1.80977 0.21174 0.21171 0.20939 0.60961 0.64517 0.84109 0.36529 0.50095 0.90210 1.13102 0.86124 1.03045 0.90990 1.09028 1.41659 1.40469 0.32209 0.49808 0.50245 1.13104 0.86124 1.03062 0.91506 1.36594 1.32573 1.21355 0.48397 0.44543 0.39466 1.13103 0.86124 1.03045 0.91546 1.38551 1.32317 1.19835 0.49352 0.44101 0.38431 1.15970 0.83030 0.87862 0.77206 0.96129 1.10738 0.87112 -0.01048 0.23715 0.29290 1.17437 0.81379 0.75602 0.45427 0.90030 0.92371 0.77663 -0.10294 -0.27104 0.20509 1.17439 0.81383 0.76682 0.40005 0.90573 0.88583 0.77979 -0.05507 0.07735 0.20147 1.17438 0.81382 0.76366 0.42689 0.87118 0.92166 0.77724 -0.02135 -0.02207 0.23996 1.17436 0.81384 0.75135 0.60863 0.92146 0.95212 0.74069 0.08134 0.21416 0.20176 1.17434 0.81380 0.75301 0.44201 0.85921 0.89050 0.85638 -0.11722 -0.03361 -0.06973 1.17430 0.81396 0.74652 0.54634 0.91081 0.93004 0.79568 0.00739 0.14841 0.21304 1.17428 0.81401 0.75322 0.40586 0.93064 0.86945 0.83349 -0.16334 -0.13880 0.22430 1.17445 0.81389 0.74395 0.67099 0.92724 0.86704 0.77202 -0.02245 -0.03869 0.24824 1.17431 0.81389 0.74763 0.55403 0.95321 0.89397 0.78871 0.19534 -0.10269 0.23291 1.17438 0.81399 0.75334 0.56719 0.91827 0.93918 0.75335 0.06303 0.16120 0.22407 1.17439 0.81403 0.75376 0.57576 0.94685 0.91211 0.74999 0.17517 0.04978 0.22591 1.17439 0.81409 0.75373 0.53296 0.91954 0.93050 0.76060 0.03966 0.06588 0.23444 1.17451 0.81379 0.74135 0.74800 0.88314 0.85762 0.78217 0.12506 0.11887 0.07115 1.17441 0.81396 0.75659 0.56276 0.88309 0.87865 0.84114 0.19380 0.05957 0.19005 1.17490 0.81364 0.81214 0.38602 0.70400 0.88617 0.68761 0.10151 0.11332 0.08180 1.17438 0.81406 0.75351 0.52100 0.88067 0.86925 0.86647 0.18659 0.01570 0.15746 1.17440 0.81413 0.75435 0.52959 0.85912 0.89461 0.85667 0.07390 0.10750 0.17451 1.17443 0.81414 0.75761 0.53332 0.86369 0.90055 0.83551 0.09972 0.15751 0.08715 1.17426 0.81436 0.72480 0.82118 0.78809 0.95653 0.95363 0.14026 0.24081 0.24406 0.50568 0.18621 0.51437 0.24790 0.51309 0.21903 0.51750 0.25256 0.51151 0.22006 0.51492 0.24797 0.51033 0.21689 0.51145 0.23118 0.51459 0.24772 0.51454 0.24699 0.50497 0.22898 0.50691 0.22344 0.50551 0.21611 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 Cl S F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.068733 0.210870 -0.166788 -0.167244 -0.164053 -0.100054 0.369805 0.049815 0.054618 -0.459716 0.431320 -0.286485 0.296885 -0.156673 -0.251310 -0.368000 -0.377756 -0.225815 -0.315657 -0.354014 0.238886 -0.239093 -0.238784 -0.223636 -0.857976 0.308112 0.237731 0.267883 0.229946 0.268426 0.237111 0.272782 0.257364 0.237685 0.238468 0.266051 0.269649 0.278382 0.00000 1.42539841e+00 -1.38995704e+00 2.86627641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6230 -3.5329 0.7285 5.1126 -144.0418 -145.1030 -162.6579 15.1888 -1.9133 2.9019 6.5591 5.4979 -12.0570 15.1888 -1.9133 2.9019 -96.8835 113.9321 58.0280 22.6058 -50.6815 9.7119 -56.5059 42.6399 20.8322 32.4697 -9978.7145 -5092.5977 -1038.8693 590.1541 789.4552 484.3742 -303.2676 967.5197 -382.4244 -2214.0140 -1938.9039 -1057.6560 -123.8833 257.3082 100.2171 0 -1942.7605154 6.894E-9 1.317E-4 4.8765287,4.0875266,-8.9640553,11.2925313,-1.4225084,2.1574758 C01 [X(C19H13Cl1F3N1S1)] 1.4253984 -1.389957 0.2866276 @ 0.000018862 -0.000011833 -0.000016764 -0.000063619 0.000184136 0.000039142 0.000451582 -0.000080390 -0.000048980 -0.000178876 -0.000251128 -0.000299866 -0.000045659 -0.000220550 0.000303372 -0.000165958 -0.000209585 0.000036006 0.000017950 0.000141225 -0.000060845 0.000087998 0.000213275 0.000129047 0.000239782 0.000255048 -0.000000344 0.000016377 -0.000152357 -0.000054216 -0.000169660 -0.000211831 -0.000034996 -0.000155009 -0.000072909 -0.000033634 0.000040156 -0.000124618 -0.000052024 0.000250255 -0.000195679 -0.000064123 -0.000136799 0.000007728 -0.000051653 0.000099715 -0.000065927 0.000021658 0.000107425 0.000015364 0.000029876 -0.000112096 0.000005686 0.000018686 -0.000068863 -0.000104648 0.000033060 0.000016820 0.000257291 0.000081208 -0.000281329 0.000726002 0.000092022 -0.000003664 0.000058797 0.000030616 -0.000072710 -0.000112989 0.000019142 0.000135209 0.000083205 -0.000072044 -0.000036255 -0.000029309 0.000006958 -0.000005092 0.000031355 -0.000009893 -0.000002274 -0.000015944 -0.000050264 0.000048180 -0.000059743 0.000007512 0.000010643 -0.000012719 -0.000001912 -0.000055055 -0.000010167 0.000013082 -0.000017381 -0.000004979 0.000000802 0.000001049 -0.000062820 -0.000005860 0.000026890 -0.000002752 -0.000007517 -0.000048852 -0.000001298 0.000018751 0.000003107 0.000001140 0.000009480 -0.000002189 -0.000035832 -0.000018020 0.000033456 0.000032699 0.000016108 0.000015883 0.000037059 -0.000023573 366.72320959999973 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000189437 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H13ClF3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.72320959999973 0 1 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1874.inp" -scrdir="/scratch/" chk=000189437-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189437 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 35 32 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000691 0.000130 0.142836 0.027632 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.841647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2293.2331201151 292 676 292 97 97 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 38 38 38 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 0 366.72320959999973 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290571 0.000000 10.464275 10.175163 0.000000 9.183176 9.482687 2.268565 0.000000 8.620824 9.232482 2.270661 2.262145 0.000000 4.517827 4.649625 6.435943 5.224998 5.131316 0.000000 6.751190 5.312022 4.886535 4.378808 4.299746 2.432496 0.000000 5.405795 4.096643 6.216416 5.397435 5.260595 1.371745 1.494736 0.000000 3.304718 4.159204 7.764679 6.451143 6.324513 1.366863 3.699825 2.360695 0.000000 7.096320 6.563762 3.727979 3.069271 2.946605 2.799507 1.417426 2.510783 4.161391 0.000000 2.859646 5.420353 8.257474 6.677218 6.615729 2.420001 4.844256 3.695527 1.496900 4.954911 0.000000 5.378784 2.769318 7.415720 6.759110 6.557831 2.435572 2.547722 1.415714 2.782032 3.806721 4.276715 0.000000 8.472205 7.755971 2.435396 2.436718 2.434601 4.206168 2.453430 3.812049 5.569451 1.411089 6.306347 4.991550 0.000000 4.396197 1.823274 8.643307 7.786037 7.575623 2.828566 3.830531 2.441338 2.436869 4.945470 3.831157 1.415958 6.234322 0.000000 3.196579 2.863928 8.800833 7.653980 7.479399 2.439056 4.283025 2.789695 1.419301 5.091394 2.556435 2.436891 6.480862 1.412225 0.000000 7.919180 5.555007 5.053819 5.018310 5.033287 3.743262 1.421350 2.555275 4.901927 2.440021 6.155097 3.022561 2.808657 4.430355 5.215342 0.000000 9.428134 7.927687 2.782559 3.476388 3.587883 5.084994 2.854421 4.348842 6.434928 2.458466 7.363632 5.257409 1.413740 6.624223 7.134441 2.449119 0.000000 9.170774 6.927268 4.192547 4.657428 4.749415 4.885991 2.461982 3.844919 6.142599 2.821001 7.285829 4.427398 2.431960 5.837246 6.579886 1.409740 1.411150 0.000000 1.840447 5.901289 9.441283 7.888383 7.634094 3.702053 6.116040 4.901976 2.602282 6.223505 1.419057 5.282566 7.568705 4.570654 3.190344 7.416956 8.654172 8.574893 0.000000 4.148808 6.543036 7.740010 5.897113 6.184640 2.831025 5.000196 4.166493 2.496596 4.807234 1.425547 5.045359 6.019237 4.868656 3.733479 6.341385 7.176023 7.301195 2.416559 0.000000 9.092675 9.059351 1.415112 1.426144 1.420692 5.089074 3.815041 5.012741 6.396858 2.504266 6.845302 6.298776 1.501798 7.442845 7.488492 4.310151 2.531256 3.815667 8.032738 6.336989 0.000000 2.753614 7.262357 10.093204 8.386405 8.214114 4.850487 7.243003 6.138489 3.888487 7.161606 2.480551 6.635259 8.431432 5.956603 4.563063 8.591947 9.614662 9.672958 1.409005 2.811662 8.693306 0.000000 4.639725 7.794521 8.505597 6.526350 6.873545 4.213147 6.316807 5.559738 3.813725 5.957209 2.478988 6.442918 7.057326 6.186954 4.957889 7.670593 8.293574 8.550326 2.803979 1.407347 7.138199 2.441870 0.000000 4.087697 8.109796 9.670727 7.779339 7.875114 5.057588 7.331718 6.415916 4.362650 7.050398 2.868709 7.133188 8.209324 6.650093 5.296952 8.705495 9.457044 9.664825 2.436532 2.441169 8.296222 1.411590 1.413569 0.000000 4.480108 1.878472 11.515829 10.591905 10.326354 5.439974 6.714817 5.319650 4.505823 7.812096 5.367036 4.222527 9.117086 2.888030 3.095193 7.197668 9.479476 8.598916 5.421543 6.620841 10.295778 6.644998 7.660898 7.671998 0.000000 6.427970 6.720843 4.113180 3.010875 2.775372 2.407043 2.159648 2.680512 3.677680 1.093914 4.197820 4.076994 2.192503 4.978855 4.821979 3.423188 3.457278 3.914747 5.416827 3.947135 2.730062 6.245795 5.009350 6.076391 7.743072 0.000000 6.339110 2.868157 7.538189 7.164103 6.932696 3.423402 2.794148 2.189715 3.874888 4.178596 5.369204 1.093492 5.152770 2.177826 3.429777 2.728725 5.126500 4.073497 6.357806 6.104031 6.569039 7.719952 7.507270 8.223790 4.608867 4.680385 0.000000 2.638693 3.060378 9.827662 8.595685 8.423822 3.411527 5.370432 3.878227 2.174979 6.138406 2.779155 3.438188 7.537270 2.189763 1.089712 6.290517 8.219885 7.662395 2.957356 4.052168 8.492729 4.251966 5.078286 5.160575 2.597905 5.792309 4.350534 0.000000 7.993212 4.892726 6.115317 6.076367 6.103518 4.125179 2.189719 2.794453 5.079775 3.439323 6.456711 2.720919 3.902954 4.075348 5.094170 1.094666 3.430346 2.160806 7.664972 6.800527 5.404417 8.918764 8.177383 9.146375 6.647467 4.334649 2.094421 6.116970 0.000000 10.475958 8.970567 2.415703 3.693454 3.869279 6.147681 3.947945 5.442271 7.504916 3.447598 8.383403 6.330610 2.180500 7.707281 8.227144 3.443901 1.093554 2.184130 9.670441 8.118820 2.749491 10.583023 9.170582 10.360644 10.552644 4.361765 6.140559 9.312035 4.335150 0.000000 10.071521 7.355694 4.830762 5.545696 5.680657 5.860820 3.450384 4.725453 7.063515 3.915601 8.270002 5.082326 3.425951 6.483456 7.366407 2.172548 2.172429 1.094625 9.553399 8.322469 4.700058 10.686692 9.588628 10.705140 9.118807 5.009302 4.528191 8.431495 2.480153 2.514238 0.000000 5.010191 6.557400 6.901544 5.010876 5.561588 2.473515 4.288085 3.680266 2.633748 4.028665 2.155144 4.721629 5.170436 4.817643 3.924201 5.583138 6.292334 6.454333 3.399371 1.093966 5.519092 3.905329 2.181426 3.439376 6.913991 3.251984 5.708865 4.464799 6.108642 7.211010 7.467636 0.000000 2.826954 7.790011 11.055212 9.396892 9.102927 5.805263 8.198129 7.048448 4.769128 8.143943 3.460326 7.438147 9.417882 6.645872 5.258446 9.535674 10.601164 10.641187 2.169495 3.904889 9.664759 1.093519 3.439491 2.184053 6.957403 7.226572 8.504378 4.785648 9.824768 11.572481 11.647787 4.998326 0.000000 5.733933 8.663181 8.357160 6.247875 6.858418 4.848201 6.707367 6.143436 4.667404 6.191553 3.463542 7.139109 7.139257 7.017288 5.866055 8.025725 8.393381 8.774625 3.898601 2.170893 7.052752 3.436882 1.094679 2.181184 8.622437 5.251003 8.167035 6.055991 8.609154 9.189720 9.809736 2.514118 4.350832 0.000000 4.923737 9.162441 10.377742 8.431217 8.570032 6.121851 8.349834 7.485810 5.457475 7.983484 3.963625 8.226354 9.076986 7.734527 6.371033 9.729704 10.360552 10.641685 3.427442 3.438732 9.038198 2.172020 2.186822 1.094960 8.636516 6.979067 9.316389 6.176121 10.201710 11.223942 11.691403 4.354186 2.512512 2.526410 0.000000 5.383063 2.412116 12.435131 11.596415 11.301529 6.488102 7.601050 6.262982 5.597406 8.759886 6.460662 5.063978 10.027181 3.825108 4.183208 7.953376 10.297607 9.333745 6.454257 7.716289 11.252794 7.637882 8.737347 8.703114 1.100569 8.752088 5.274711 3.687258 7.302630 11.352952 9.764257 8.004870 7.872493 9.700569 9.641716 0.000000 4.447794 2.491112 11.652958 10.542584 10.482153 5.419667 6.882052 5.454780 4.387663 7.927756 5.084346 4.495095 9.256876 3.131815 3.047373 7.435055 9.676616 8.840874 5.143584 6.233415 10.393206 6.270688 7.196193 7.211943 1.100602 7.800102 5.003702 2.379159 6.927361 10.757010 9.396242 6.544684 6.610071 8.118534 8.140062 1.798242 0.000000 3.644788 2.488173 11.437070 10.515846 10.067563 5.313936 6.781888 5.354834 4.287038 7.759483 5.005367 4.403629 9.097096 3.059841 2.975662 7.409820 9.574433 8.802224 4.852824 6.360263 10.187650 6.058471 7.330353 7.202030 1.100605 7.580215 4.908869 2.364643 6.978315 10.653341 9.401799 6.780980 6.272777 8.351456 8.145969 1.799585 1.814162 0.000000 C19H13ClF3NS 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 0 366.72320959999973 AuxInfo=1/0/N:25,23,24,18,16,17,20,22,10,12,15,7,13,14,11,19,8,9,21,1,3,4,5,6,2/E:(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38ClSFFFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9;s8;s10;s2s12;s9s14;s7;s13;s16s17;s1s11;s11;s3s4s5s13;s19;s20;s22s23;s2;s10;s12;s15;s16;s17;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2338289 0.1066877 0.0773749 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= 17020 NPrTT= 86467 LenC2= 13653 LenP2D= 41656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1942.35702970506 -1942.40509245209 -0.048062747035 -1942.71815171402 -0.313059261932 -1942.72526291341 -0.007111199390 -1942.75706296781 -0.031800054393 -1942.75992175101 -0.002858783200 -1942.76021005230 -0.000288301290 -1942.76023586556 -0.000025813266 -1942.76024367856 -0.000007812998 -1942.76039260659 -0.000148928033 -1942.76039269234 -0.000000085749 -1942.76039271700 -0.000000024662 -1942.76039307702 -0.000000360020 -1942.76039309374 -0.000000016714 -1942.76039309512 -0.000000001384 -1942.76039309519 -0.000000000065 -1942.76039309520 -0.000000000017 -1942.76039310 17 1.935194191368e+03 -9.162864387259e+03 2.991676682681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855161. IVT= 278398 IEndB= 278398 NGot= 939524096 MDV= 24245668 LenX= 24245668 LenY= 24159963 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= 42778 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588316. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 7.46D+02 9.04D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.68D+02 1.82D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.03D+00 1.11D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 5.90D-04 3.55D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.62D-07 3.91D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 22 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.41D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 4.60D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.457 -2.143 309.474 -18.931 -10.527 122.820 614.881 8.390 607.032 -56.264 -24.310 214.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4302.800S 2017-10-17T13:47:45.000+02:00 -100.71290 -88.11137 -24.30298 -24.29659 -24.29447 -14.00720 -10.14841 -9.98015 -9.96796 -9.96722 -9.96560 -9.94804 -9.94199 -9.94009 -9.93983 -9.93428 -9.93183 -9.93097 -9.93006 -9.92868 -9.92846 -9.92797 -9.92659 -9.92114 -9.92071 -9.19199 -7.71249 -7.01760 -7.00422 -7.00368 -5.73591 -5.73046 -5.72173 -1.18203 -1.10860 -1.10095 -0.88560 -0.81959 -0.80973 -0.77871 -0.76803 -0.74873 -0.72503 -0.71360 -0.70348 -0.68251 -0.67433 -0.64047 -0.62604 -0.60303 -0.58984 -0.56969 -0.56187 -0.54520 -0.53519 -0.50885 -0.50862 -0.50480 -0.47772 -0.46876 -0.46579 -0.45640 -0.43555 -0.42690 -0.41923 -0.41772 -0.40552 -0.40371 -0.40167 -0.39451 -0.39159 -0.38540 -0.38282 -0.38151 -0.36866 -0.36341 -0.36086 -0.35679 -0.35574 -0.35138 -0.34154 -0.33782 -0.33573 -0.32842 -0.32605 -0.32264 -0.30536 -0.29884 -0.29746 -0.28639 -0.27552 -0.25342 -0.24207 -0.23376 -0.22205 -0.22011 -0.21064 -0.09431 -0.08727 -0.07298 -0.05410 -0.04072 -0.02984 -0.02304 -0.01463 0.01188 0.03522 0.04029 0.04698 0.07564 0.07974 0.08539 0.09362 0.10415 0.10766 0.11772 0.12246 0.12861 0.13210 0.13333 0.14010 0.14539 0.15037 0.15481 0.16610 0.16815 0.18120 0.19008 0.19693 0.20572 0.20809 0.21303 0.21623 0.22486 0.23045 0.23687 0.24054 0.24439 0.25000 0.25390 0.25868 0.26057 0.26915 0.27834 0.28617 0.28777 0.29331 0.30265 0.30350 0.31142 0.31277 0.31816 0.32249 0.33115 0.33324 0.34376 0.34410 0.35073 0.35322 0.36177 0.36914 0.37241 0.37693 0.37935 0.38607 0.38756 0.38861 0.39484 0.39761 0.40406 0.40911 0.41235 0.41408 0.42277 0.42762 0.43796 0.44148 0.44932 0.45852 0.46864 0.47166 0.47891 0.48492 0.50173 0.51087 0.53141 0.53900 0.53942 0.55414 0.56605 0.57759 0.59249 0.59591 0.59724 0.60703 0.61812 0.62023 0.62695 0.63641 0.64636 0.66769 0.67821 0.68506 0.69728 0.70303 0.70889 0.73007 0.75153 0.76573 0.77738 0.78681 0.80151 0.81184 0.83347 0.83962 0.87396 0.87979 0.89120 0.89873 0.91197 0.92017 0.93398 0.94451 0.94630 0.95872 0.96635 0.97993 0.98874 0.99858 1.01999 1.03330 1.03854 1.04840 1.05782 1.06390 1.07076 1.08982 1.09881 1.10640 1.11560 1.13195 1.13345 1.15599 1.18214 1.19169 1.20880 1.21722 1.25099 1.25844 1.29079 1.33424 1.36751 1.41237 1.45663 1.46933 1.49833 1.77380 1.86406 2.19215 5.10528 5.12204 5.21539 5.87770 5.90492 5.94349 7.45138 8.83481 22.22275 22.34590 22.41334 22.44874 22.51225 22.51728 22.53195 22.54738 22.55458 22.60058 22.61719 22.65191 22.67213 22.68057 22.70188 22.71386 22.75591 22.76512 22.77480 31.55594 52.90324 52.93972 53.06657 191.71023 217.74197 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 Cl S F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.068767 0.210731 -0.166784 -0.167292 -0.164074 -0.100110 0.369803 0.049989 0.054602 -0.459789 0.431015 -0.286500 0.296983 -0.156491 -0.251465 -0.368077 -0.377768 -0.225911 -0.315414 -0.353856 0.238927 -0.239042 -0.238776 -0.223652 -0.857931 0.308144 0.237753 0.267960 0.229974 0.268429 0.237139 0.272721 0.257339 0.237668 0.238468 0.266038 0.269634 0.278380 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 Cl S F F F N C C C C C C C C C C C C C C C C C C C -0.068767 0.210731 -0.166784 -0.167292 -0.164074 -0.100110 0.369803 0.049989 0.054602 -0.151645 0.431015 -0.048747 0.296983 -0.156491 0.016494 -0.138103 -0.109339 0.011228 -0.315414 -0.081134 0.238927 0.018297 -0.001108 0.014817 -0.043879 0.00000 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