Gaussian 09 GINC-KIMIK2157 CBGUSER 000009719 EM64L-G09RevD.01 16-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 340.0638095999998 0 1 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20771.inp" -scrdir="/scratch/" chk=000009719.chk nprocshared=12 mem=21GB #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 000009719 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 15 18 18 19 19 20 20 21 21 13 22 16 16 16 17 9 17 25 15 17 27 11 12 11 13 16 23 14 24 14 26 18 19 20 28 21 29 22 30 22 31 1.726 1.7209 1.3646 1.3646 1.3637 1.2268 1.395 1.4165 1.017 1.4148 1.4041 1.017 1.3948 1.3949 1.3949 1.3948 1.4947 1.0875 1.3948 1.0805 1.3949 1.0871 1.3851 1.3851 1.3949 1.0864 1.3949 1.0796 1.3947 1.087 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 15 15 17 7 7 11 11 11 13 9 9 10 9 9 14 1 1 10 12 12 13 8 8 18 3 3 3 4 4 5 6 6 7 15 15 20 15 15 21 18 18 22 19 19 22 2 2 20 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 25 25 17 27 27 11 12 12 13 16 16 10 23 23 14 24 24 10 14 14 13 26 26 18 19 19 4 5 10 5 10 10 7 8 8 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 128.6244 115.4532 115.9224 127.9841 115.4182 116.5978 120.049 119.9575 119.9935 119.996 118.3366 121.6673 120.0069 119.4337 120.5594 120.005 124.5045 115.4905 121.2903 118.7059 120.0038 119.9949 119.178 120.8272 119.2954 119.2997 121.4049 105.2474 105.6972 113.504 105.7015 113.4664 112.4971 124.6977 125.3326 109.9698 119.2935 121.2833 119.4231 119.2975 125.2888 115.4137 120.0004 119.1964 120.8032 119.996 119.2748 120.7293 119.9977 119.9947 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 25 25 9 9 25 25 17 17 27 27 15 15 27 27 7 7 12 12 7 7 11 11 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 24 24 1 1 10 10 8 8 19 19 8 8 18 18 15 15 28 28 15 15 29 29 18 18 30 30 19 19 31 31 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 11 12 6 8 6 8 18 19 18 19 6 7 6 7 10 23 10 23 14 24 14 24 9 23 9 23 1 14 1 14 3 4 5 3 4 5 13 26 13 26 12 26 12 26 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2 20 -179.9632 0.0416 0.0151 -179.9801 -0.0022 -179.997 -179.9804 0.0248 179.9998 -0.018 0.0135 179.9957 0.0057 -179.9995 179.9919 -0.0133 179.9953 0.0183 -0.0095 -179.9865 180.0 0.0033 0.0047 -179.992 0.0047 179.9815 -179.9015 0.0753 -179.9938 0.0047 -0.0908 179.9078 0.0056 120.1005 -119.9578 -179.8989 -59.8041 60.1377 0.0047 179.9954 -179.9983 -0.0076 179.9891 -0.0014 -0.0095 -180.0 179.991 -0.0118 0.0091 -179.9937 -179.9863 -0.0001 -0.0044 179.9817 0.0003 -179.9966 -179.997 0.0062 -0.0097 179.994 -179.9972 0.0065 -179.9657 -0.0142 0.0311 179.9826 179.9704 0.019 -0.0334 -179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9484 LenP2D= 29893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.01474 0.01496 0.01559 0.01569 0.01612 0.01620 0.01637 0.01758 0.02031 0.02033 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02183 0.02216 0.02227 0.02271 0.10682 0.10763 0.13448 0.15894 0.16000 0.16000 0.16000 0.16001 0.16005 0.16020 0.16037 0.16973 0.21721 0.22196 0.22426 0.22519 0.23436 0.23729 0.24362 0.24399 0.24996 0.25000 0.25000 0.25000 0.25000 0.25041 0.25382 0.28114 0.32478 0.32972 0.35020 0.35138 0.35142 0.35178 0.35253 0.35584 0.35968 0.36897 0.38008 0.41685 0.42384 0.42454 0.42735 0.43039 0.44480 0.44821 0.44861 0.45065 0.46000 0.46481 0.46495 0.46529 0.46882 0.47539 0.47738 0.49212 0.50027 0.52043 0.52120 0.56068 0.89749 RFO step: Lambda=-1.05302632D-06. 1 2 0.00091151 0.00000072 0.00000027 0.00000005 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 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 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 3.42784 3.44446 2.68264 2.67559 2.67577 2.38895 2.67990 2.66685 1.93155 2.69232 2.64935 1.93177 2.67876 2.68535 2.66700 2.67731 2.84868 2.06964 2.66051 2.06086 2.65909 2.06647 2.68620 2.68453 2.66214 2.07402 2.66662 2.06090 2.66132 2.06636 2.65892 2.06697 2.21832 2.00456 2.06031 2.22450 1.99835 2.06033 2.04457 2.15968 2.07893 2.07575 2.07360 2.13383 2.11743 2.10020 2.06555 2.08629 2.08783 2.10907 2.12662 2.06081 2.09575 2.11221 2.08855 2.08243 2.04230 2.15559 2.08529 1.84653 1.84652 1.95527 1.85644 1.97453 1.97433 2.15684 2.16867 1.95767 2.10800 2.09960 2.07559 2.08916 2.08887 2.10515 2.07469 2.10299 2.10550 2.09247 2.09100 2.09972 2.08049 2.08593 2.11676 -3.14139 0.00023 0.00009 -3.14147 0.00018 3.14139 -3.14130 -0.00009 3.14154 -0.00006 0.00001 -3.14159 -0.00010 -3.14131 3.14143 0.00022 -3.14157 0.00010 -0.00001 -3.14152 3.14152 -0.00005 -0.00005 3.14157 0.00008 3.14159 3.14151 -0.00016 3.14131 -0.00009 -0.00011 -3.14152 0.00062 2.08606 -2.08466 -3.14114 -1.05570 1.05676 0.00003 -3.14152 -3.14159 0.00005 -3.14137 0.00018 0.00004 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14158 -0.00001 0.00001 3.14158 3.14158 0.00001 -0.00001 -3.14158 0.00009 0.00019 0.00005 -0.00005 -0.00008 0.00011 -0.00002 -0.00005 0.00004 0.00014 0.00013 0.00003 -0.00006 0.00004 -0.00006 0.00006 -0.00003 0.00008 0.00005 0.00005 0.00006 0.00001 -0.00001 0.00008 0.00005 0.00002 0.00007 0.00000 -0.00002 0.00003 0.00005 0.00002 -0.00012 0.00007 0.00005 0.00020 -0.00012 -0.00009 0.00004 -0.00009 0.00005 0.00005 -0.00023 0.00018 -0.00002 0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00014 0.00014 0.00000 0.00012 0.00011 -0.00032 0.00013 -0.00002 0.00000 -0.00013 0.00018 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00009 0.00008 0.00000 -0.00009 0.00008 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 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00028 -0.00004 0.00018 0.00019 -0.00007 -0.00008 0.00008 -0.00002 -0.00006 0.00006 -0.00002 0.00007 0.00003 -0.00015 0.00009 -0.00007 0.00005 -0.00002 0.00002 0.00002 0.00003 0.00008 0.00005 -0.00006 0.00002 -0.00005 0.00002 0.00005 0.00003 0.00005 0.00003 -0.00030 0.00016 0.00014 -0.00011 0.00003 0.00008 0.00007 0.00001 -0.00008 0.00020 -0.00031 0.00011 -0.00002 0.00010 -0.00007 0.00002 -0.00003 0.00001 0.00021 0.00003 -0.00024 0.00013 -0.00005 -0.00008 0.00001 0.00010 -0.00011 0.00017 0.00014 -0.00043 0.00028 -0.00006 -0.00004 -0.00013 0.00004 0.00009 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00011 -0.00007 -0.00004 0.00015 -0.00008 -0.00006 0.00010 0.00011 -0.00021 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00004 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00002 0.00003 0.00000 0.00008 -0.00006 0.00023 0.00010 -0.00004 0.00025 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00110 0.00019 -0.00039 -0.00044 0.00028 0.00005 -0.00033 0.00012 0.00027 0.00006 0.00008 -0.00025 -0.00002 0.00012 -0.00009 -0.00002 0.00010 0.00010 0.00011 0.00005 -0.00002 -0.00016 0.00003 0.00015 0.00002 0.00017 0.00001 -0.00015 0.00001 -0.00004 -0.00001 -0.00020 0.00006 0.00014 0.00070 -0.00043 -0.00027 0.00008 -0.00044 0.00036 -0.00022 -0.00017 0.00039 -0.00013 0.00017 -0.00005 -0.00013 -0.00006 0.00018 -0.00022 -0.00020 0.00042 -0.00030 0.00020 0.00010 -0.00040 0.00012 0.00028 -0.00017 -0.00013 -0.00054 0.00034 0.00022 0.00026 -0.00029 0.00045 -0.00016 -0.00008 0.00004 0.00005 -0.00006 -0.00003 0.00009 -0.00031 0.00018 0.00014 -0.00041 0.00022 0.00019 -0.00032 -0.00027 0.00060 -0.00009 -0.00012 0.00001 -0.00002 -0.00044 0.00055 -0.00054 0.00046 0.00005 0.00007 -0.00005 -0.00003 0.00045 -0.00055 0.00056 -0.00045 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00005 0.00008 0.00001 0.00003 -0.00005 -0.00033 -0.00078 0.00004 -0.00028 -0.00072 0.00009 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00005 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 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 0.00037 0.00082 0.00015 -0.00021 -0.00025 0.00021 -0.00003 -0.00024 0.00010 0.00022 0.00012 0.00006 -0.00018 0.00001 -0.00003 0.00001 -0.00009 0.00016 0.00008 0.00012 0.00007 0.00001 -0.00008 0.00007 0.00009 0.00004 0.00012 0.00002 -0.00009 0.00004 0.00001 0.00002 -0.00050 0.00022 0.00028 0.00059 -0.00040 -0.00019 0.00015 -0.00044 0.00028 -0.00003 -0.00047 0.00050 -0.00015 0.00027 -0.00012 -0.00010 -0.00009 0.00019 -0.00001 -0.00017 0.00018 -0.00018 0.00015 0.00002 -0.00039 0.00022 0.00017 0.00000 0.00001 -0.00097 0.00062 0.00016 0.00022 -0.00042 0.00049 -0.00007 -0.00004 0.00005 -0.00001 -0.00005 -0.00004 0.00008 -0.00020 0.00010 0.00010 -0.00027 0.00014 0.00013 -0.00022 -0.00017 0.00039 -0.00008 -0.00011 0.00001 -0.00002 -0.00049 0.00060 -0.00059 0.00050 0.00005 0.00007 -0.00005 -0.00004 0.00049 -0.00060 0.00060 -0.00049 -0.00001 -0.00003 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00005 0.00013 0.00003 0.00006 -0.00005 -0.00025 -0.00084 0.00027 -0.00018 -0.00076 0.00035 -0.00003 -0.00005 0.00002 0.00000 -0.00009 -0.00007 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 3.42821 3.44528 2.68280 2.67539 2.67552 2.38915 2.67986 2.66661 1.93165 2.69254 2.64948 1.93183 2.67858 2.68536 2.66697 2.67732 2.84858 2.06980 2.66059 2.06099 2.65916 2.06648 2.68613 2.68461 2.66223 2.07405 2.66675 2.06092 2.66122 2.06640 2.65893 2.06699 2.21782 2.00478 2.06059 2.22509 1.99795 2.06015 2.04473 2.15924 2.07922 2.07573 2.07312 2.13434 2.11728 2.10047 2.06543 2.08619 2.08774 2.10926 2.12662 2.06064 2.09593 2.11203 2.08870 2.08245 2.04191 2.15582 2.08546 1.84653 1.84654 1.95430 1.85706 1.97468 1.97455 2.15642 2.16916 1.95761 2.10796 2.09965 2.07558 2.08911 2.08883 2.10524 2.07448 2.10310 2.10560 2.09220 2.09114 2.09985 2.08027 2.08577 2.11715 -3.14147 0.00012 0.00011 -3.14149 -0.00031 -3.14120 3.14130 0.00041 3.14159 0.00001 -0.00005 3.14156 0.00039 3.14127 -3.14116 -0.00028 -3.14158 0.00007 0.00001 -3.14152 3.14156 -0.00005 -0.00003 3.14154 0.00003 3.14157 3.14154 -0.00011 3.14144 -0.00007 -0.00006 -3.14157 0.00037 2.08522 -2.08439 -3.14132 -1.05646 1.05711 0.00000 -3.14157 -3.14157 0.00004 -3.14146 0.00011 0.00005 -3.14157 -3.14157 0.00002 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -3.14158 0.00000 0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000064 0.003685 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.542429e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 15 18 18 19 19 20 20 21 21 13 22 16 16 16 17 9 17 25 15 17 27 11 12 11 13 16 23 14 24 14 26 18 19 20 28 21 29 22 30 22 31 1.8139 1.8227 1.4196 1.4159 1.416 1.2642 1.4181 1.4112 1.0221 1.4247 1.402 1.0223 1.4175 1.421 1.4113 1.4168 1.5075 1.0952 1.4079 1.0906 1.4071 1.0935 1.4215 1.4206 1.4087 1.0975 1.4111 1.0906 1.4083 1.0935 1.407 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 15 15 17 7 7 11 11 11 13 9 9 10 9 9 14 1 1 10 12 12 13 8 8 18 3 3 3 4 4 5 6 6 7 15 15 20 15 15 21 18 18 22 19 19 22 2 2 20 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 25 25 17 27 27 11 12 12 13 16 16 10 23 23 14 24 24 10 14 14 13 26 26 18 19 19 4 5 10 5 10 10 7 8 8 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 127.1003 114.8527 118.047 127.4547 114.4969 118.0484 117.1454 123.7405 119.1141 118.932 118.8084 122.2596 121.3199 120.3325 118.3475 119.5355 119.6237 120.8408 121.8466 118.0756 120.0779 121.0206 119.665 119.3145 117.0152 123.5064 119.4784 105.7987 105.7981 112.0287 106.366 113.132 113.1206 123.578 124.2555 112.1665 120.7794 120.2983 118.9223 119.7001 119.6834 120.6164 118.8709 120.4926 120.6365 119.8896 119.8053 120.305 119.2033 119.5152 121.2815 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 25 25 9 9 25 25 17 17 27 27 15 15 27 27 7 7 12 12 7 7 11 11 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 24 24 1 1 10 10 8 8 19 19 8 8 18 18 15 15 28 28 15 15 29 29 18 18 30 30 19 19 31 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 11 12 6 8 6 8 18 19 18 19 6 7 6 7 10 23 10 23 14 24 14 24 9 23 9 23 1 14 1 14 3 4 5 3 4 5 13 26 13 26 12 26 12 26 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2 -179.9884 0.0132 0.0052 -179.9931 0.0101 -180.0117 180.0167 -0.0052 179.9969 -0.0034 0.0004 180.0001 -0.0059 180.0161 -180.0096 0.0125 -179.9988 0.0059 -0.0004 -179.9957 179.9956 -0.0029 -0.0027 179.9988 0.0044 179.9998 179.9951 -0.0094 179.9839 -0.0053 -0.0065 -179.9958 0.0356 119.5225 -119.4424 -179.9739 -60.4871 60.548 0.0017 -179.9957 -179.9998 0.0028 -179.9873 0.0102 0.0024 -180.0002 -180.0001 -0.0001 0.0002 -179.9998 180.0001 0.0001 -0.0003 -180.0002 0.0001 180.0001 180.0002 0.0001 -0.0001 179.9997 179.9999 -0.0003 -179.9995 -0.0005 0.0005 179.9995 179.9995 0.0005 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.0638095999998 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.616779 0.000000 4.444488 12.906440 0.000000 3.083296 13.877061 2.168805 0.000000 3.073108 13.862056 2.174578 2.174584 0.000000 6.820470 6.811335 7.046833 7.529516 7.513273 0.000000 5.910415 8.144427 4.918287 5.792866 5.778344 2.343063 0.000000 8.148064 5.905718 7.008516 8.039222 8.025098 2.338638 2.310097 0.000000 4.515480 9.392446 4.095282 4.639792 4.624329 2.986707 1.394982 3.668930 0.000000 2.724937 11.799960 2.392382 2.391810 2.377763 5.322640 3.690972 5.999673 2.416000 0.000000 4.016255 10.560527 2.701170 3.450613 3.437230 4.366627 2.416596 4.694251 1.394774 1.394886 0.000000 3.992805 9.624190 4.967289 4.996290 4.979248 2.834675 2.415577 4.341195 1.394884 2.789667 2.415836 0.000000 1.726031 11.985157 3.691347 3.025927 3.010467 5.238793 4.184701 6.432721 2.789720 1.394773 2.415866 2.415912 0.000000 2.690306 10.969835 4.806466 4.333366 4.316573 4.159023 3.690262 5.727596 2.416028 2.415967 2.789657 1.394834 1.394893 0.000000 9.410153 4.490938 8.420435 9.430000 9.415636 2.986549 3.687124 1.414780 5.001615 7.373961 6.092641 5.492425 7.715215 6.886270 0.000000 3.082628 13.039526 1.364637 1.364567 1.363672 6.741801 4.897637 7.157910 3.770744 1.494746 2.481787 4.284000 2.523623 3.798478 8.563892 0.000000 6.877275 6.859770 6.331501 7.098907 7.083671 1.226832 1.416471 1.404145 2.533612 4.946515 3.770980 2.977449 5.187805 4.371754 2.533465 6.244885 0.000000 10.563996 3.999909 9.112507 10.308591 10.295280 4.354646 4.695121 2.416197 6.074384 8.359036 7.013178 6.730568 8.847269 8.123322 1.385143 9.429383 3.755009 0.000000 9.617328 3.999869 9.241126 10.030893 10.015394 2.817335 4.337500 2.416254 5.473704 7.889437 6.727907 5.624570 7.994774 6.972294 1.385149 9.203416 2.958542 2.415945 0.000000 11.800692 2.703129 10.503627 11.663267 11.649615 5.307964 5.999699 3.690726 7.355321 9.685264 8.358644 7.891259 10.098198 9.284829 2.398981 10.794313 4.928926 1.394904 2.789636 0.000000 10.961386 2.703130 10.615395 11.418576 11.403014 4.141191 5.724186 3.690780 6.867629 9.283012 8.120783 6.971928 9.360361 8.296581 2.399020 10.597492 4.352873 2.789714 1.394887 2.415847 0.000000 11.980422 1.720942 11.186920 12.169077 12.154357 5.221769 6.430847 4.184776 7.696227 10.097130 8.845661 7.995242 10.326772 9.361010 2.769996 11.323018 5.168835 2.415883 2.415856 1.394711 1.394760 0.000000 4.885673 10.586810 2.323798 3.676071 3.666443 4.887508 2.640560 4.685587 2.149105 2.161181 1.087450 3.397515 3.405107 3.877070 6.098498 2.684187 4.055837 6.834119 6.930601 8.218155 8.298556 8.866560 0.000000 4.789747 8.940195 6.032137 6.038973 6.021555 2.160021 2.722232 4.132336 2.195654 3.867805 3.422917 1.080547 3.362538 2.100098 5.077299 5.362522 2.731137 6.403677 4.964397 7.442932 6.247888 7.376343 4.328449 0.000000 6.419633 8.263783 4.642773 5.832112 5.819457 3.201536 1.016991 2.375391 2.049311 3.935915 2.546932 3.304106 4.712544 4.463358 3.781103 4.905178 2.073677 4.527915 4.705214 5.902939 6.040007 6.544667 2.327287 3.725056 0.000000 2.840941 11.298442 5.791963 5.076628 5.060225 4.549313 4.559323 6.408584 3.395598 3.406643 3.876704 2.146145 2.163738 1.087129 7.447038 4.684284 5.011557 8.748522 7.343199 9.825094 8.597633 9.758177 4.964074 2.390005 5.412726 0.000000 8.274654 6.408385 6.569087 7.805942 7.793171 3.201339 2.380919 1.016984 3.766347 5.905825 4.530402 4.711750 6.549255 6.046019 2.066638 6.904261 2.069921 2.545569 3.304325 3.934621 4.463161 4.711674 4.289628 4.718467 2.000507 6.846946 0.000000 10.616537 4.851337 8.711174 10.064960 10.052867 4.895733 4.709841 2.659141 6.102856 8.241232 6.857012 6.954920 8.890563 8.322829 2.159094 9.176767 4.062672 1.086395 3.404334 2.148238 3.876069 3.396457 6.513525 6.791267 4.310995 9.052912 2.347050 0.000000 8.930964 4.801440 9.025243 9.623958 9.607748 2.143595 4.128370 2.724120 5.061150 7.441924 6.401597 4.964937 7.376770 6.249075 2.193648 8.831888 2.715933 3.422612 1.079635 3.866776 2.098547 3.361040 6.768844 4.174776 4.712065 6.505415 3.726678 4.337981 0.000000 12.707820 2.866353 11.134944 12.400803 12.387843 6.341963 6.839809 4.560044 8.220634 10.493461 9.136904 8.848993 10.992558 10.243686 3.380417 11.527307 5.872276 2.146295 3.876553 1.086994 3.406240 2.163210 8.896640 8.456236 6.623295 10.827278 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22403 0.97465 1.00931 1.09244 0.91950 1.78661 1.79973 1.80237 0.22797 0.22695 0.22729 0.72564 0.89208 0.91924 0.58870 0.84934 0.94634 0.74381 1.22405 0.97428 1.00997 1.08701 0.92279 1.78366 1.80300 1.80242 0.22821 0.22691 0.22761 0.68798 0.93114 0.91649 0.53233 0.93881 0.96498 1.13096 0.86127 1.02800 0.90105 1.40471 1.12221 1.41154 0.48573 0.30826 0.49919 1.13098 0.86126 1.02951 0.90309 1.29843 1.41291 1.22212 0.41353 0.49446 0.37088 1.13098 0.86126 1.02948 0.90289 1.30352 1.41163 1.21875 0.41590 0.49405 0.36841 1.13243 0.85925 0.96907 0.84463 1.30714 1.04674 1.06462 0.42511 0.20589 0.39437 1.15906 0.83119 0.81712 0.74719 0.96610 0.97737 1.20030 0.14761 0.17845 0.49756 1.15907 0.83118 0.81727 0.75016 0.96968 0.97178 1.19733 0.16853 0.15263 0.49929 1.17431 0.81404 0.76809 0.23972 0.84881 0.94716 0.81662 -0.09750 -0.24485 0.18876 1.17420 0.81396 0.75313 0.35302 0.90478 0.90590 0.85192 -0.17470 -0.23303 0.21506 1.17424 0.81399 0.74165 0.59598 0.91343 0.94965 0.80178 0.15990 0.22908 0.24842 1.17430 0.81403 0.75449 0.54831 0.96350 0.92677 0.76075 0.06817 0.10187 0.22101 1.17430 0.81387 0.74254 0.68428 0.83822 0.92653 0.85046 0.04406 0.04109 0.25053 1.17435 0.81400 0.75369 0.51843 0.91342 0.95432 0.76219 -0.06239 0.14627 0.22443 1.17433 0.81405 0.76993 0.24435 0.81512 0.96878 0.82523 -0.09565 -0.22227 0.19133 1.17468 0.81377 0.81844 0.26961 0.84994 0.79057 0.71912 0.10900 0.10782 0.08403 1.17441 0.81436 0.79032 0.10495 0.85137 0.86974 0.79867 0.13060 0.03460 0.14097 1.17427 0.81410 0.74703 0.52694 0.92463 0.92994 0.80686 0.11463 0.15181 0.25712 1.17428 0.81406 0.75283 0.53142 0.94350 0.94490 0.77284 0.02053 0.12727 0.22872 1.17435 0.81408 0.75381 0.49668 0.93057 0.92705 0.77476 0.03943 0.04141 0.22304 1.17436 0.81401 0.75279 0.52532 0.92473 0.94080 0.76411 -0.02109 0.10857 0.22805 1.17434 0.81400 0.75179 0.60868 0.80168 0.96005 0.84913 -0.05788 0.03335 0.25460 0.51449 0.22131 0.50876 0.17130 0.50352 0.20436 0.51421 0.22206 0.50370 0.20795 0.51886 0.24732 0.50966 0.17582 0.51562 0.22912 0.51580 0.22782 -2.7590 -2.6646 0.0014 3.8357 -181.9567 -125.9096 -144.2975 12.4324 -0.0215 -0.0247 -31.2354 24.8117 6.4238 12.4324 -0.0215 -0.0247 48.9135 -46.9097 0.0053 -8.3004 -7.4819 0.0605 32.5280 -15.7618 0.0641 -0.0212 -20157.7528 -1300.4170 -214.5561 63.0214 0.3256 -119.6409 -0.0494 0.0437 0.1788 -3081.4995 -3168.1793 -283.7939 -0.6763 0.1599 -80.6506 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 0 340.0638095999998 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.963653 0.000000 4.604779 13.044727 0.000000 3.191473 14.121804 2.261495 0.000000 3.192270 14.121232 2.261562 2.267024 0.000000 6.970409 7.009076 7.050032 7.608470 7.608011 0.000000 6.063688 8.331942 4.895385 5.855391 5.854551 2.358631 0.000000 8.323769 6.061601 6.997607 8.121972 8.121107 2.357740 2.334549 0.000000 4.646737 9.580270 4.136203 4.727999 4.727401 2.966876 1.418140 3.703753 0.000000 2.830130 12.030171 2.427539 2.440092 2.440010 5.367937 3.730799 6.064153 2.465990 0.000000 4.129104 10.751422 2.721147 3.512787 3.512164 4.365254 2.419691 4.726842 1.417539 1.411315 0.000000 4.098506 9.866778 5.033206 5.086983 5.086697 2.874769 2.503812 4.433018 1.421028 2.842791 2.447226 0.000000 1.813935 12.244085 3.760135 3.089585 3.089895 5.303337 4.250002 6.520550 2.833716 1.416772 2.435912 2.450306 0.000000 2.770001 11.238886 4.869553 4.404116 4.404203 4.230357 3.769094 5.825891 2.444162 2.446532 2.804799 1.407880 1.407127 0.000000 9.574936 4.638900 8.420966 9.516774 9.516020 2.981225 3.713254 1.424717 5.025633 7.437909 6.126638 5.560350 7.794166 6.968194 0.000000 3.189622 13.256145 1.419593 1.415863 1.415958 6.788777 4.928839 7.212153 3.830610 1.507454 2.512893 4.349765 2.561165 3.844103 8.623508 0.000000 7.040318 7.047069 6.305500 7.165058 7.164308 1.264176 1.411236 1.401978 2.533212 4.989325 3.768510 3.059214 5.261456 4.463039 2.534711 6.278725 0.000000 10.750637 4.104438 9.107713 10.400492 10.399640 4.381284 4.731160 2.426976 6.123348 8.436586 7.063903 6.828097 8.946288 8.230557 1.421476 9.495425 3.768943 0.000000 9.850506 4.116220 9.323179 10.196192 10.195626 2.893980 4.445012 2.506484 5.562232 8.028196 6.830833 5.752362 8.146035 7.122841 1.420594 9.340756 3.062354 2.454811 0.000000 12.020721 2.794738 10.515635 11.778697 11.777922 5.380025 6.065028 3.732255 7.430648 9.789941 8.432719 8.020884 10.229928 9.428749 2.460620 10.883505 4.984706 1.408745 2.841569 0.000000 11.222619 2.798050 10.701930 11.598263 11.597742 4.252283 5.841313 3.777850 6.973299 9.439277 8.236874 7.125560 9.537146 8.477831 2.448625 10.748155 4.469577 2.819273 1.411117 2.453755 0.000000 12.217719 1.822729 11.226330 12.309463 12.308837 5.309473 6.513866 4.239105 7.779070 10.220968 8.932615 8.131750 10.476522 9.520436 2.816173 11.435355 5.248124 2.425643 2.439240 1.408308 1.407042 0.000000 4.988178 10.773381 2.286234 3.706175 3.705348 4.891344 2.636746 4.717458 2.185629 2.158502 1.095207 3.445056 3.421131 3.899900 6.141979 2.681627 4.046673 6.888356 7.041679 8.290527 8.416667 8.952586 0.000000 4.947877 9.133077 6.088449 6.149355 6.149048 2.157595 2.757489 4.164041 2.177315 3.933348 3.435404 1.090562 3.440446 2.178460 5.079984 5.440235 2.768859 6.437650 5.031430 7.515395 6.349960 7.460298 4.348122 0.000000 6.528133 8.494696 4.550648 5.834383 5.833360 3.246021 1.022132 2.453021 2.067440 3.926407 2.516731 3.376735 4.735672 4.511564 3.872811 4.877434 2.095906 4.621786 4.866650 6.017627 6.204513 6.675715 2.283111 3.758349 0.000000 2.870099 11.615541 5.856472 5.134096 5.134346 4.665781 4.664998 6.542016 3.435337 3.433126 3.898309 2.168380 2.163921 1.093530 7.563686 4.722330 5.144753 8.891979 7.529374 10.011381 8.822341 9.963357 4.993371 2.508217 5.488004 0.000000 8.497655 6.511255 6.592634 7.929364 7.928337 3.243639 2.448797 1.022250 3.862919 6.017895 4.619063 4.855416 6.684364 6.189526 2.069445 7.001380 2.087664 2.516807 3.376954 3.923448 4.518059 4.720595 4.374380 4.793422 2.125500 7.018392 0.000000 10.773909 4.959133 8.668087 10.120789 10.119804 4.900884 4.713593 2.641976 6.131617 8.287410 6.882102 7.032583 8.960048 8.403287 2.190731 9.208148 4.042296 1.097523 3.452934 2.164395 3.916756 3.416883 6.540913 6.805690 4.368719 9.167385 2.281039 0.000000 9.111369 4.977072 9.056481 9.736147 9.735686 2.178447 4.178535 2.757651 5.084330 7.523752 6.441095 5.033490 7.474810 6.349491 2.177584 8.913969 2.773964 3.442431 1.090580 3.932136 2.179023 3.431547 6.814743 4.195896 4.806754 6.649707 3.757643 4.354549 0.000000 12.927916 2.927963 11.138585 12.510249 12.509415 6.417197 6.904938 4.604205 8.300822 10.596689 9.213046 8.983243 11.124190 10.389199 3.452864 11.611998 5.926950 2.177967 3.935032 1.093470 3.444269 2.179102 8.970344 8.532562 6.736488 11.014676 4.611112 2.494456 5.025603 0.000000 11.592736 2.928162 11.452925 12.212736 12.212329 4.688631 6.558649 4.672884 7.570036 10.022071 8.898238 7.533458 9.979539 8.824060 3.440084 11.391188 5.152248 3.913050 2.173018 3.442501 1.093791 2.174701 9.180299 6.651968 7.034235 9.041555 5.494048 5.010513 2.510233 4.344721 0.000000 0.8065838 0.0615439 0.0578196 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9395 LenP2D= 29544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1941.49595589572 -1941.40761710702 0.088338788696 -1941.77877071559 -0.371153608561 -1941.70193946513 0.076831250452 -1941.88652918709 -0.184589721959 -1941.91070566826 -0.024176481167 -1941.91201300844 -0.001307340181 -1941.91223783491 -0.000224826465 -1941.91225505767 -0.000017222760 -1941.91251690437 -0.000261846701 -1941.91251414664 0.000002757722 -1941.91251796674 -0.000003820094 -1941.91251792093 0.000000045810 -1941.91251798817 -0.000000067240 -1941.91251799306 -0.000000004892 -1941.91251799332 -0.000000000262 -1941.91251799337 -0.000000000051 -1941.91251799334 0.000000000036 -1941.91251799 18 1.936264915105e+03 -8.373005126932e+03 2.599643056681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532917597. IVT= 216732 IEndB= 216732 NGot= 2818572288 MDV= 2293945252 LenX= 2293945252 LenY= 2293880295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08546958e+00 -1.04835386e+00 5.43332596e-04 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 17 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038074460 0.020262395 -0.000081790 -0.046327915 0.007395130 -0.000010786 -0.017949520 -0.040662994 0.000511039 0.023001731 0.008378914 -0.038297615 0.023981166 0.007215800 0.039142296 -0.004449564 0.046794146 -0.000056791 -0.011249185 -0.013573034 0.000011082 0.005770334 -0.007383019 -0.000007451 -0.016817147 0.006558300 0.000091332 -0.000140252 -0.012300478 -0.001231350 -0.002645700 -0.007877818 -0.000075780 0.009226874 0.025597286 -0.000017560 -0.017067861 -0.001795305 -0.000004235 -0.002021764 0.000646111 0.000045024 0.037117994 0.006647125 0.000016707 -0.016903247 0.016663013 -0.000063537 0.006728681 -0.044524132 0.000065789 -0.008845982 -0.013865904 -0.000003393 -0.019409349 0.026680887 -0.000024840 -0.005012443 -0.011960607 -0.000000327 -0.003234317 0.005579493 -0.000033287 0.026393301 -0.004130769 0.000045391 0.002467109 -0.005312666 -0.000032103 -0.010868601 -0.003680308 -0.000010581 0.001739784 -0.004493184 0.000005512 0.002646718 0.003902452 0.000003267 -0.000834687 -0.004651252 0.000008802 0.002585238 -0.006168825 0.000009629 0.011600035 -0.001068046 -0.000004590 -0.004586037 -0.002890934 0.000002352 -0.002969854 0.004018222 -0.000002204 0.046794146 0.015105973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1941.93886334341 -1941.93887691347 -0.000013570056 -1941.93887548882 0.000001424650 -1941.93887738373 -0.000001894908 -1941.93887745862 -0.000000074890 -1941.93887746630 -0.000000007683 -1941.93887746807 -0.000000001768 -1941.93887746826 -0.000000000191 -1941.93887746827 -0.000000000013 -1941.93887747 9 1.934673906238e+03 -8.299182365558e+03 2.563703569997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532917597. IVT= 216732 IEndB= 216732 NGot= 2818572288 MDV= 2293945252 LenX= 2293945252 LenY= 2293880295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.721768 -100.708626 -24.315105 -24.307675 -24.307644 -18.767381 -14.077654 -14.074150 -10.164832 -10.068698 -9.994917 -9.994387 -9.981859 -9.974772 -9.971837 -9.953234 -9.944765 -9.937856 -9.937384 -9.936055 -9.931561 -9.924463 -9.200729 -9.187637 -7.026873 -7.013419 -7.012624 -7.012094 -6.999632 -6.999339 -1.196148 -1.120539 -1.115721 -0.999671 -0.907788 -0.889508 -0.839264 -0.817509 -0.786457 -0.768805 -0.745072 -0.712421 -0.705512 -0.680973 -0.654090 -0.619602 -0.601417 -0.594207 -0.572665 -0.558884 -0.539990 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0.476771 0.497840 0.513941 0.533263 0.541970 0.551352 0.584678 0.591196 0.592418 0.595408 0.603491 0.612793 0.633247 0.649231 0.658696 0.668413 0.675204 0.682892 0.717373 0.729077 0.748852 0.750694 0.753700 0.757032 0.772476 0.773350 0.775631 0.803630 0.820520 0.839369 0.866037 0.881226 0.891048 0.903914 0.923129 0.937049 0.946349 0.950597 0.955264 0.961324 0.983927 0.999807 1.005757 1.011208 1.020506 1.053920 1.080490 1.082736 1.086127 1.102572 1.113768 1.143993 1.169648 1.185741 1.215278 1.241895 1.282163 1.305482 1.338697 1.356448 1.416774 1.465426 1.491495 1.713983 1.773713 1.851534 2.183321 5.869380 5.869894 5.895389 5.900781 5.903989 5.910987 8.801913 8.834401 22.194629 22.268719 22.379181 22.393879 22.503839 22.516429 22.547407 22.549053 22.601571 22.626243 22.666889 22.669678 22.746613 22.752299 31.440017 31.494467 41.527303 52.896666 52.926782 53.056024 217.703834 217.741671 137.016819 137.016896 37.166684 37.166692 37.166923 29.117212 22.044953 22.044923 15.965260 15.959619 15.955603 15.956799 15.957331 15.956579 15.953201 15.953236 15.954271 15.954084 15.954773 15.955114 15.954744 15.954470 21.398219 21.398099 20.478698 20.479061 20.497821 20.497973 20.497591 20.497568 3.292440 3.873591 3.875676 2.329256 2.222833 1.915730 1.872010 1.912835 2.358256 2.318166 1.804906 2.016228 1.619376 2.109088 2.270307 1.939457 1.747259 1.517434 1.916175 1.754292 1.657030 1.660125 2.724985 2.440905 1.477746 1.627726 1.825655 1.616061 1.761044 1.289527 1.496681 1.427323 1.445214 1.395912 2.871481 2.999946 2.168246 1.573372 2.098765 1.741494 3.236907 2.092030 2.380222 1.967754 3.481567 2.201825 1.650250 1.404135 1.726677 2.466032 2.034797 2.386325 1.973710 1.366716 1.144572 2.431456 1.812955 1.743254 1.748129 1.688358 1.386861 1.737434 2.693587 2.566844 2.205024 1.432912 3.177559 4.091984 2.430753 1.435701 2.034602 1.809217 1.521442 2.599156 2.172376 1.442497 1.586888 1.448940 1.541805 1.478654 1.534614 1.786625 1.560725 1.274785 1.424241 1.478252 1.557952 1.209950 1.780002 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16.512854 34.861062 34.884171 57.407101 57.408039 57.393957 57.393242 57.407885 57.407852 57.406960 57.407528 57.392902 57.395707 57.397863 57.396297 57.383615 57.383553 80.071525 80.072042 105.845783 135.442485 135.437295 135.431986 561.920729 561.975952 1.934673906238D+03 PT2636.200S 2017-04-16T18:24:16.000+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 Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H 0.043978 -0.005466 -0.152932 -0.137166 -0.136872 -0.249248 -0.521935 -0.516932 0.544844 0.435754 -0.628124 -0.333208 -0.365875 -0.198721 0.514790 0.263012 0.290017 -0.447329 -0.310348 -0.175181 -0.211654 -0.189740 0.264209 0.319936 0.292127 0.263730 0.288344 0.233821 0.314519 0.255261 0.256389 0.00000 -18.76738 -14.07765 -14.07415 -10.16483 -10.06870 -9.99492 -9.99439 -9.98186 -9.97477 -9.97184 -9.95323 -9.94477 -9.93786 -9.93738 -9.93606 -9.93156 -9.92446 -9.20073 -9.18764 -7.02687 -7.01342 -7.01262 -7.01209 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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 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 -100.72177 -100.70863 -24.31510 -24.30768 -24.30764 -18.76738 -14.07765 -14.07415 -10.16483 -10.06870 -9.99492 -9.99439 -9.98186 -9.97477 -9.97184 -9.95323 -9.94477 -9.93786 -9.93738 -9.93606 -9.93156 -9.92446 -9.20073 -9.18764 -7.02687 -7.01342 -7.01262 -7.01209 -6.99963 -6.99934 -1.19615 -1.12054 -1.11572 -0.99967 -0.90779 -0.88951 -0.83926 -0.81751 -0.78646 -0.76881 -0.74507 -0.71242 -0.70551 -0.68097 -0.65409 -0.61960 -0.60142 -0.59421 -0.57267 -0.55888 -0.53999 -0.53762 -0.52215 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0.02132 0.00000 0.00049 0.00326 -0.04833 0.00379 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22400 0.97496 1.00962 1.09453 0.92267 1.78540 1.79930 1.80255 0.22851 0.22730 0.22753 0.70420 0.88271 0.91834 0.61968 0.86857 0.96160 0.74383 1.22402 0.97458 1.01038 1.08791 0.92823 1.78210 1.80290 1.80254 0.22889 0.22728 0.22790 0.66083 0.92550 0.91453 0.57007 0.96170 0.98223 1.13102 0.86124 1.03004 0.91105 1.39018 1.11334 1.40817 0.48716 0.33487 0.50485 1.13104 0.86123 1.03208 0.91304 1.29609 1.40975 1.19994 0.42556 0.49973 0.38268 1.13104 0.86123 1.03208 0.91305 1.29636 1.40970 1.19969 0.42574 0.49973 0.38258 1.13250 0.85921 0.97050 0.86304 1.30360 1.01814 1.06842 0.44107 0.21857 0.40731 1.15908 0.83119 0.81713 0.75278 0.95850 0.97513 1.19782 0.14808 0.18073 0.49515 1.15909 0.83119 0.81770 0.75101 0.96364 0.97290 1.19461 0.16328 0.15467 0.49428 1.17437 0.81410 0.76582 0.28615 0.83258 0.93568 0.80865 -0.10139 -0.25151 0.19522 1.17426 0.81401 0.75280 0.38400 0.89551 0.89303 0.84799 -0.18611 -0.24399 0.22320 1.17429 0.81400 0.74244 0.61533 0.90243 0.94413 0.79146 0.16082 0.21945 0.25227 1.17436 0.81405 0.75511 0.56470 0.95687 0.91162 0.75381 0.07969 0.09725 0.22192 1.17444 0.81390 0.73881 0.72502 0.80277 0.90719 0.83670 0.04036 0.02521 0.24801 1.17438 0.81404 0.75446 0.52940 0.90354 0.95238 0.76047 -0.07816 0.13858 0.22765 1.17439 0.81413 0.76627 0.29698 0.80334 0.95338 0.81414 -0.09837 -0.21707 0.19946 1.17488 0.81372 0.81213 0.36009 0.81677 0.76945 0.69650 0.10485 0.10588 0.08087 1.17445 0.81437 0.79055 0.12673 0.84436 0.86117 0.79297 0.13058 0.03289 0.14814 1.17434 0.81412 0.74733 0.54971 0.91351 0.91632 0.79882 0.11735 0.14178 0.26552 1.17435 0.81409 0.75309 0.54855 0.93073 0.92845 0.76692 0.03504 0.12788 0.23365 1.17438 0.81411 0.75460 0.51303 0.92229 0.92344 0.77018 0.04073 0.04432 0.22601 1.17439 0.81406 0.75360 0.53687 0.91330 0.93827 0.76289 -0.02472 0.09718 0.23108 1.17448 0.81402 0.74877 0.64592 0.75347 0.94731 0.83784 -0.04292 -0.00907 0.25347 0.51076 0.22876 0.50268 0.17640 0.49840 0.20088 0.50993 0.22759 0.49894 0.20589 0.51479 0.26207 0.50458 0.18399 0.51133 0.23174 0.51094 0.23266 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 Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H 0.004711 -0.055421 -0.171917 -0.151131 -0.151192 -0.282357 -0.515590 -0.502355 0.540331 0.445298 -0.616636 -0.329391 -0.312402 -0.176738 0.493348 0.264866 0.283778 -0.438807 -0.312745 -0.183105 -0.196913 -0.123298 0.260478 0.320924 0.300718 0.262475 0.295172 0.223143 0.311428 0.256927 0.256402 0.00000 -1.03370731e+00 -1.07802964e+00 1.28851018e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6274 -2.7401 0.0033 3.7962 -188.6230 -126.3310 -145.4114 13.3489 -0.0182 -0.0176 -35.1679 27.1241 8.0437 13.3489 -0.0182 -0.0176 75.0474 -45.4275 0.0186 -12.0120 -4.3464 0.0018 33.1840 -15.7236 0.0127 0.0508 -21291.0895 -1356.1501 -222.5809 45.0157 -1.0912 -140.4393 0.3456 -0.5968 0.5249 -3191.5678 -3297.8045 -296.1642 -0.0939 -0.2738 -91.6257 0 -1941.9388775 7.819E-9 6.813E-5 -26.1464496,20.1661251,5.9803245,9.9245863,-0.0135266,-0.0130793 C01 [X(C14H9Cl2F3N2O1)] -1.0337073 -1.0780296 0.0012885 @ 0.000072906 0.000064879 -0.000003693 -0.000185417 0.000019563 -0.000000165 -0.000175191 0.000002000 0.000001468 -0.000107211 -0.000011580 -0.000013623 -0.000113767 -0.000017643 -0.000007919 0.000118285 0.000129478 0.000020583 -0.000024643 0.000022451 0.000009739 0.000037873 -0.000052075 0.000010033 0.000092786 -0.000039479 0.000004273 -0.000075647 -0.000016611 -0.000001300 -0.000010676 0.000027395 -0.000007901 -0.000051959 0.000003212 0.000000560 -0.000034298 -0.000047497 0.000006859 -0.000015157 0.000050894 -0.000000978 -0.000114303 -0.000022620 0.000003293 0.000385221 0.000058497 0.000026004 0.000054474 -0.000050534 -0.000049665 0.000094848 0.000004945 0.000000084 0.000000993 0.000027577 0.000000051 -0.000065962 0.000019458 -0.000000821 -0.000058522 0.000061338 -0.000000455 0.000222891 -0.000082845 0.000000595 0.000033613 -0.000084417 0.000000838 -0.000047495 0.000020989 -0.000000769 -0.000005509 -0.000044959 0.000001078 0.000014689 0.000013097 -0.000000351 -0.000010678 -0.000029376 0.000002152 -0.000001841 -0.000022832 0.000000347 -0.000004089 0.000005893 -0.000000228 -0.000017100 -0.000027708 -0.000000038 -0.000009116 0.000018510 -0.000000049 340.0638095999998 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000009719 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9Cl2F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.0638095999998 0 1 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14709.inp" -scrdir="/scratch/" chk=000009719-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 000009719 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000071 0.003442 0.001400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.997498e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.8660549063 254 588 254 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 31 31 31 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 0 340.0638095999998 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.963653 0.000000 4.604779 13.044726 0.000000 3.191473 14.121804 2.261496 0.000000 3.192270 14.121232 2.261562 2.267024 0.000000 6.970409 7.009076 7.050032 7.608470 7.608010 0.000000 6.063688 8.331942 4.895385 5.855391 5.854551 2.358630 0.000000 8.323768 6.061601 6.997607 8.121972 8.121107 2.357739 2.334548 0.000000 4.646736 9.580270 4.136203 4.727999 4.727401 2.966876 1.418140 3.703753 0.000000 2.830129 12.030171 2.427539 2.440092 2.440009 5.367936 3.730799 6.064153 2.465990 0.000000 4.129104 10.751422 2.721146 3.512787 3.512164 4.365254 2.419691 4.726842 1.417539 1.411315 0.000000 4.098506 9.866778 5.033206 5.086982 5.086697 2.874769 2.503812 4.433018 1.421028 2.842791 2.447227 0.000000 1.813934 12.244086 3.760135 3.089584 3.089895 5.303337 4.250003 6.520551 2.833716 1.416772 2.435912 2.450307 0.000000 2.770000 11.238886 4.869553 4.404116 4.404203 4.230357 3.769095 5.825892 2.444162 2.446532 2.804799 1.407880 1.407128 0.000000 9.574936 4.638900 8.420966 9.516774 9.516020 2.981225 3.713253 1.424717 5.025633 7.437908 6.126638 5.560350 7.794166 6.968194 0.000000 3.189621 13.256145 1.419594 1.415863 1.415957 6.788777 4.928840 7.212153 3.830610 1.507454 2.512893 4.349765 2.561164 3.844103 8.623508 0.000000 7.040318 7.047069 6.305499 7.165058 7.164307 1.264175 1.411235 1.401978 2.533211 4.989324 3.768510 3.059214 5.261457 4.463039 2.534711 6.278725 0.000000 10.750636 4.104438 9.107713 10.400491 10.399639 4.381284 4.731160 2.426976 6.123348 8.436586 7.063903 6.828097 8.946288 8.230558 1.421476 9.495424 3.768943 0.000000 9.850505 4.116220 9.323178 10.196191 10.195626 2.893980 4.445011 2.506483 5.562232 8.028195 6.830833 5.752361 8.146035 7.122841 1.420594 9.340755 3.062354 2.454811 0.000000 12.020720 2.794739 10.515634 11.778697 11.777921 5.380025 6.065028 3.732255 7.430648 9.789941 8.432719 8.020884 10.229928 9.428750 2.460620 10.883505 4.984706 1.408745 2.841569 0.000000 11.222618 2.798050 10.701930 11.598262 11.597741 4.252283 5.841312 3.777850 6.973299 9.439276 8.236874 7.125560 9.537146 8.477831 2.448625 10.748155 4.469577 2.819273 1.411117 2.453755 0.000000 12.217719 1.822728 11.226330 12.309463 12.308837 5.309474 6.513866 4.239105 7.779070 10.220968 8.932616 8.131751 10.476523 9.520437 2.816173 11.435356 5.248125 2.425643 2.439240 1.408308 1.407042 0.000000 4.988178 10.773381 2.286234 3.706176 3.705348 4.891343 2.636746 4.717457 2.185629 2.158502 1.095207 3.445056 3.421132 3.899900 6.141979 2.681628 4.046673 6.888356 7.041678 8.290527 8.416666 8.952586 0.000000 4.947877 9.133077 6.088449 6.149354 6.149047 2.157595 2.757489 4.164040 2.177314 3.933347 3.435404 1.090561 3.440446 2.178460 5.079984 5.440234 2.768858 6.437650 5.031430 7.515395 6.349960 7.460298 4.348121 0.000000 6.528132 8.494697 4.550647 5.834382 5.833359 3.246022 1.022132 2.453021 2.067440 3.926407 2.516731 3.376735 4.735672 4.511564 3.872811 4.877433 2.095907 4.621786 4.866650 6.017627 6.204514 6.675715 2.283111 3.758349 0.000000 2.870099 11.615540 5.856472 5.134095 5.134346 4.665780 4.664998 6.542015 3.435336 3.433126 3.898309 2.168380 2.163921 1.093529 7.563686 4.722330 5.144752 8.891978 7.529373 10.011380 8.822341 9.963357 4.993371 2.508216 5.488003 0.000000 8.497654 6.511255 6.592633 7.929364 7.928336 3.243639 2.448796 1.022250 3.862919 6.017895 4.619063 4.855417 6.684365 6.189526 2.069445 7.001379 2.087665 2.516808 3.376954 3.923449 4.518059 4.720595 4.374379 4.793422 2.125500 7.018391 0.000000 10.773909 4.959132 8.668086 10.120789 10.119804 4.900884 4.713593 2.641976 6.131617 8.287410 6.882102 7.032584 8.960049 8.403288 2.190731 9.208149 4.042297 1.097523 3.452934 2.164395 3.916755 3.416883 6.540913 6.805690 4.368719 9.167385 2.281040 0.000000 9.111369 4.977072 9.056481 9.736146 9.735686 2.178447 4.178534 2.757651 5.084329 7.523752 6.441095 5.033490 7.474811 6.349491 2.177584 8.913969 2.773963 3.442431 1.090580 3.932136 2.179023 3.431548 6.814743 4.195897 4.806754 6.649706 3.757643 4.354548 0.000000 12.927916 2.927964 11.138585 12.510248 12.509414 6.417197 6.904937 4.604205 8.300822 10.596689 9.213046 8.983243 11.124191 10.389199 3.452864 11.611998 5.926950 2.177967 3.935032 1.093470 3.444269 2.179102 8.970344 8.532562 6.736488 11.014675 4.611112 2.494456 5.025603 0.000000 11.592736 2.928163 11.452925 12.212735 12.212328 4.688632 6.558648 4.672884 7.570035 10.022070 8.898238 7.533458 9.979539 8.824060 3.440084 11.391188 5.152248 3.913051 2.173018 3.442501 1.093792 2.174702 9.180299 6.651968 7.034235 9.041554 5.494048 5.010513 2.510233 4.344721 0.000000 C14H9Cl2F3N2O 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 0 340.0638095999998 AuxInfo=1/0/N:20,21,18,19,12,14,11,22,15,9,10,13,17,16,2,1,3,4,5,8,7,6/E:(1,2)(3,4)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:31ClClFFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;;s9s10;s9;s1s10;s12s13;s8;s3s4s5s10;s6s7s8;s15;s15;s18;s19;s2s20s21;s11;s12;s7;s14;s8;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8065839 0.0615439 0.0578196 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= 12561 NPrTT= 64033 LenC2= 9395 LenP2D= 29544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1941.53141441997 -1941.32106923674 0.210345183229 -1941.78876711439 -0.467697877648 -1941.76739098595 0.021376128437 -1941.87469987629 -0.107308890341 -1941.93680343829 -0.062103561994 -1941.93785031857 -0.001046880284 -1941.93846305529 -0.000612736722 -1941.93850528217 -0.000042226873 -1941.93850858038 -0.000003298213 -1941.93887532539 -0.000366745015 -1941.93887564664 -0.000000321248 -1941.93887545942 0.000000187218 -1941.93887576430 -0.000000304879 -1941.93887577948 -0.000000015178 -1941.93887578056 -0.000000001075 -1941.93887578074 -0.000000000186 -1941.93887578069 0.000000000055 -1941.93887578 18 1.934673900398e+03 -8.299182370547e+03 2.563703539461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916993. IVT= 216128 IEndB= 216128 NGot= 2818572288 MDV= 2293945856 LenX= 2293945856 LenY= 2293880899 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710480. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.52D-14 1.04D-09 XBig12= 7.60D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.52D-14 1.04D-09 XBig12= 1.57D+02 3.67D+00. 93 vectors produced by pass 2 Test12= 1.52D-14 1.04D-09 XBig12= 8.99D-01 1.78D-01. 93 vectors produced by pass 3 Test12= 1.52D-14 1.04D-09 XBig12= 2.29D-03 5.83D-03. 87 vectors produced by pass 4 Test12= 1.52D-14 1.04D-09 XBig12= 3.77D-07 6.38D-05. 24 vectors produced by pass 5 Test12= 1.52D-14 1.04D-09 XBig12= 5.54D-11 7.65D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.04D-09 XBig12= 1.67D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.098 16.094 181.523 -0.006 0.009 77.492 592.209 26.356 400.121 -0.010 0.030 118.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1811.200S 2017-04-16T18:28:07.000+02:00 -100.72176 -100.70863 -24.31510 -24.30767 -24.30764 -18.76739 -14.07766 -14.07415 -10.16483 -10.06870 -9.99492 -9.99439 -9.98186 -9.97477 -9.97183 -9.95323 -9.94476 -9.93786 -9.93739 -9.93606 -9.93156 -9.92447 -9.20073 -9.18764 -7.02687 -7.01342 -7.01262 -7.01209 -6.99963 -6.99934 -1.19615 -1.12054 -1.11572 -0.99967 -0.90779 -0.88951 -0.83926 -0.81751 -0.78646 -0.76881 -0.74507 -0.71242 -0.70551 -0.68097 -0.65409 -0.61960 -0.60142 -0.59421 -0.57266 -0.55888 -0.53999 -0.53762 -0.52215 -0.52143 -0.50756 -0.47197 -0.46089 -0.44909 -0.44614 -0.43424 -0.43114 -0.42329 -0.41376 -0.40424 -0.39886 -0.39417 -0.39036 -0.38923 -0.37464 -0.37103 -0.36610 -0.36387 -0.35950 -0.35328 -0.34954 -0.34752 -0.33702 -0.33627 -0.31628 -0.28391 -0.28318 -0.27491 -0.27287 -0.26940 -0.25212 -0.24652 -0.22767 -0.20875 -0.09090 -0.07927 -0.06303 -0.05360 -0.03558 -0.02139 -0.01311 -0.00535 0.01576 0.03926 0.04160 0.05160 0.07345 0.08161 0.09047 0.10232 0.11138 0.12340 0.12835 0.13761 0.14287 0.14761 0.15107 0.16081 0.17707 0.20287 0.20959 0.21203 0.22324 0.22361 0.23040 0.23932 0.24319 0.25415 0.26334 0.26598 0.27303 0.27557 0.28421 0.28647 0.29670 0.30804 0.31116 0.31530 0.31801 0.33044 0.33444 0.34020 0.34159 0.35190 0.35700 0.35804 0.36163 0.37191 0.37300 0.38192 0.38284 0.38426 0.39623 0.40295 0.40346 0.40968 0.41432 0.41933 0.44347 0.44366 0.46093 0.46936 0.47583 0.47676 0.49784 0.51395 0.53327 0.54197 0.55136 0.58468 0.59119 0.59242 0.59541 0.60349 0.61279 0.63325 0.64923 0.65870 0.66841 0.67521 0.68289 0.71737 0.72908 0.74885 0.75069 0.75370 0.75703 0.77247 0.77335 0.77563 0.80363 0.82052 0.83937 0.86604 0.88123 0.89105 0.90391 0.92313 0.93705 0.94634 0.95060 0.95525 0.96132 0.98392 0.99981 1.00576 1.01120 1.02051 1.05392 1.08048 1.08274 1.08612 1.10257 1.11377 1.14399 1.16964 1.18574 1.21527 1.24189 1.28216 1.30548 1.33870 1.35645 1.41677 1.46542 1.49150 1.71398 1.77372 1.85154 2.18332 5.86938 5.86989 5.89539 5.90078 5.90399 5.91097 8.80191 8.83440 22.19463 22.26872 22.37918 22.39388 22.50384 22.51643 22.54741 22.54905 22.60157 22.62624 22.66689 22.66968 22.74661 22.75230 31.44002 31.49447 41.52730 52.89667 52.92678 53.05602 217.70383 217.74167 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 Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H 0.004717 -0.055430 -0.171923 -0.151132 -0.151193 -0.282318 -0.515602 -0.502327 0.540306 0.445369 -0.616701 -0.329344 -0.312378 -0.176733 0.493278 0.264849 0.283698 -0.438816 -0.312703 -0.183103 -0.196926 -0.123268 0.260486 0.320917 0.300723 0.262474 0.295168 0.223146 0.311433 0.256927 0.256407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F F F O N N C C C C C C C C C C C C C C 0.004717 -0.055430 -0.171923 -0.151132 -0.151193 -0.282318 -0.214879 -0.207159 0.540306 0.445369 -0.356216 -0.008427 -0.312378 0.085741 0.493278 0.264849 0.283698 -0.215670 -0.001270 0.073824 0.059482 -0.123268 0.00000 1.05022364e+00 1.06194480e+00 5.01882100e-04 3.81097721e+02 1.60941286e+01 1.81522950e+02 -6.06054861e-03 8.98214128e-03 7.74920153e+01 -6.9896 -4.6329 -0.7713 -0.0018 -0.0010 0.0011 15.3741 21.3249 42.9733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3506 21.1850 42.9523 44.0700 61.1401 70.6515 105.1473 116.3008 132.6307 148.4965 156.0763 173.3167 225.2321 281.3796 282.7520 289.8897 315.1270 332.6116 335.2533 364.8549 395.8052 410.8523 414.6042 429.6441 454.2811 454.8650 496.6784 518.4936 533.4317 612.2913 612.8914 622.3970 624.6430 633.0207 673.3942 697.5455 703.2385 711.3268 715.4397 779.7065 810.8327 823.0916 845.1509 850.2276 890.2484 892.7723 935.1545 979.3107 989.0009 991.2501 992.9138 1001.1843 1004.9755 1020.9529 1075.5387 1089.9769 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