Gaussian 09 GINC-KIMIK2070 CBGUSER 000259248 EM64L-G09RevD.01 21-Feb-2018 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 332.5249999999998 0 1 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1099.inp" -scrdir="/scratch/" chk=000259248.chk nprocshared=4 mem=3GB #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 000259248 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 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 17 17 18 18 20 21 21 21 13 16 19 11 20 14 20 26 8 9 13 11 12 10 15 11 17 14 22 16 16 18 23 19 24 19 25 21 27 28 29 1.711 1.7147 1.7218 1.1998 1.2102 1.4183 1.4263 1.0261 1.4344 1.4748 1.3806 1.5161 1.3704 1.4321 1.385 1.5039 1.379 1.4289 1.1026 1.4142 1.4068 1.4108 1.0891 1.4109 1.0923 1.3907 1.0921 1.4996 1.0993 1.1053 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 4 4 8 8 8 14 1 1 7 6 6 12 9 9 18 2 2 13 10 10 19 15 15 19 3 3 17 5 5 6 20 20 20 27 27 28 6 6 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 20 26 26 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 22 22 7 16 16 12 16 16 18 23 23 13 14 14 19 24 24 19 25 25 17 18 18 6 21 21 27 28 29 28 29 29 125.9698 116.5678 117.4623 108.762 118.2893 132.9487 108.9328 122.9494 128.1178 108.274 131.537 120.189 109.6963 121.7483 128.5554 127.4817 128.1834 104.3349 118.6614 120.7903 120.5482 122.0261 118.1901 119.7837 121.6665 119.5769 118.7565 118.6539 121.9731 119.373 117.4779 120.9626 121.5595 116.9109 121.753 121.3361 120.058 119.5739 120.3681 118.3383 119.2218 122.4399 122.1907 124.6943 113.1151 112.8063 109.7002 112.8015 106.6035 107.9602 106.6019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 26 26 14 14 26 26 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 17 17 9 9 11 11 8 8 22 22 1 1 7 7 6 6 12 12 9 9 23 23 10 10 24 24 15 15 25 25 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 12 16 12 16 5 21 5 21 11 12 11 12 10 15 10 15 1 16 1 16 4 10 4 10 14 22 14 22 11 17 11 17 18 23 18 23 4 8 4 8 19 24 19 24 6 16 6 16 2 14 2 14 2 13 2 13 19 25 19 25 3 18 3 18 3 17 3 17 27 28 29 27 28 29 0.046 -179.956 -179.96 0.038 -0.005 179.9979 -179.999 0.004 -0.0003 179.9997 180.0 -0.0001 0.0003 -179.9998 180.0 -0.0001 179.9993 -0.0003 -0.0003 -180.0 -179.996 0.0002 0.004 -179.9998 0.0013 -179.996 -179.9987 0.004 -0.0002 -179.9999 179.9999 0.0002 -179.9999 -0.0001 0.0 179.9998 179.9961 0.0 -0.0042 179.9997 -0.0003 179.9992 -179.9999 -0.0005 179.9958 -0.0022 -0.0069 179.9951 -0.0014 179.9997 179.9983 -0.0006 0.005 -179.9962 -179.9969 0.0019 -0.0001 179.9998 -180.0 0.0 179.9998 0.0001 0.0004 -179.9993 -179.9996 0.0001 0.0004 -179.9999 118.7024 0.0292 -118.6388 -61.3006 -179.9738 61.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9731 LenP2D= 30542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.50D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00771 0.01001 0.01204 0.01344 0.01396 0.01449 0.01453 0.01594 0.01684 0.01715 0.01728 0.01788 0.01927 0.01950 0.02027 0.02080 0.02087 0.02111 0.02134 0.02154 0.02184 0.02198 0.02215 0.07210 0.07501 0.14287 0.15517 0.16000 0.16000 0.16000 0.16001 0.16012 0.16015 0.19098 0.22450 0.23004 0.23565 0.24083 0.24151 0.24906 0.25000 0.25000 0.25000 0.25000 0.25000 0.25042 0.25246 0.26603 0.30256 0.31124 0.31837 0.32550 0.33118 0.33471 0.33582 0.33762 0.33813 0.34300 0.34560 0.34587 0.34781 0.34991 0.35963 0.38158 0.38966 0.40218 0.41346 0.41813 0.42832 0.43374 0.43994 0.46048 0.46994 0.47509 0.49181 0.50042 0.51111 0.58880 0.89915 1.01246 RFO step: Lambda=-3.92494349D-07. 1 2 0.00066409 0.00000066 0.00000053 0.00000038 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 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 D71 D72 D73 D74 3.42901 3.44100 3.43779 2.37824 2.38329 2.66622 2.66035 1.93736 2.70239 2.81140 2.65134 2.84991 2.63624 2.70116 2.66169 2.83884 2.64831 2.69742 2.06329 2.67837 2.69847 2.68315 2.06308 2.66922 2.06670 2.66504 2.06712 2.88347 2.08937 2.07684 2.08938 2.23918 2.01065 2.03335 1.89892 2.05202 2.33224 1.89735 2.16196 2.22387 1.88452 2.31548 2.08318 1.90982 2.13879 2.23457 2.22063 2.22839 1.83416 2.06807 2.12402 2.09110 2.10796 2.08659 2.08863 2.14940 2.07169 2.06210 2.07575 2.12210 2.08533 2.08507 2.06453 2.13359 2.04060 2.11142 2.13117 2.09760 2.09586 2.08972 2.07751 2.07523 2.13044 2.15507 2.15126 1.97685 1.94183 1.89533 1.94175 1.89892 1.88629 1.89889 0.00005 -3.14155 -3.14158 0.00001 0.00006 3.14159 -3.14150 0.00003 0.00019 -3.14148 -3.14148 0.00004 0.00001 3.14150 -3.14149 0.00000 -3.14156 -0.00001 -0.00007 3.14147 -3.14102 -0.00030 0.00065 3.14137 -0.00003 -3.14156 3.14147 -0.00005 -0.00020 3.14146 3.14148 -0.00004 -3.14146 0.00009 0.00001 3.14157 3.14102 0.00031 -0.00065 -3.14136 0.00004 3.14159 -3.14147 0.00008 3.14159 0.00000 -0.00007 3.14153 -0.00001 3.14154 -3.14156 -0.00001 -0.00002 -3.14157 3.14157 0.00002 0.00001 3.14158 -3.14154 0.00002 3.14157 -0.00001 0.00002 -3.14156 3.14159 -0.00001 0.00003 -3.14158 2.08998 0.00050 -2.08888 -1.05156 -3.14103 1.05277 0.00001 0.00007 0.00019 -0.00010 0.00014 -0.00004 -0.00008 0.00000 -0.00002 -0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00005 0.00002 -0.00004 0.00000 0.00010 -0.00009 -0.00003 0.00005 0.00000 0.00003 0.00009 0.00001 0.00000 0.00003 0.00001 0.00003 0.00008 -0.00006 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00007 0.00008 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00014 -0.00014 0.00000 -0.00003 0.00000 0.00003 0.00007 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00029 0.00067 -0.00019 0.00012 -0.00005 -0.00030 -0.00001 0.00009 -0.00015 0.00000 0.00006 -0.00004 -0.00008 0.00007 0.00006 0.00010 -0.00005 0.00000 -0.00006 -0.00004 -0.00002 0.00011 -0.00007 0.00004 0.00011 0.00001 -0.00012 0.00008 0.00004 0.00008 0.00004 -0.00029 0.00025 0.00004 -0.00027 0.00022 0.00001 0.00018 -0.00019 -0.00004 -0.00030 0.00034 0.00013 -0.00019 0.00007 0.00008 0.00006 -0.00013 0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00005 0.00035 -0.00013 -0.00021 -0.00014 -0.00009 0.00023 -0.00017 -0.00004 0.00020 -0.00015 -0.00006 0.00021 -0.00022 0.00019 0.00003 -0.00014 -0.00022 0.00036 -0.00008 -0.00014 0.00022 0.00015 -0.00007 0.00016 0.00003 -0.00029 0.00002 -0.00007 -0.00012 -0.00001 -0.00005 -0.00015 0.00023 -0.00021 0.00016 -0.00086 -0.00050 -0.00052 -0.00016 -0.00001 0.00043 -0.00043 0.00001 -0.00013 0.00006 0.00032 0.00051 -0.00253 0.00136 -0.00292 0.00098 0.00013 -0.00010 0.00056 0.00033 0.00089 0.00057 0.00052 0.00019 -0.00055 -0.00037 -0.00007 0.00012 0.00254 -0.00138 0.00289 -0.00103 -0.00017 0.00005 -0.00056 -0.00033 -0.00006 -0.00001 0.00017 0.00022 0.00012 0.00024 -0.00007 0.00005 0.00009 -0.00004 0.00004 -0.00008 -0.00006 0.00005 -0.00024 -0.00014 0.00011 0.00004 -0.00012 -0.00019 0.00001 0.00008 -0.00010 -0.00003 0.00027 0.00020 0.00011 -0.00010 -0.00018 -0.00026 0.00008 0.00034 0.00068 -0.00010 0.00016 -0.00012 -0.00030 0.00000 0.00002 -0.00017 0.00000 0.00004 -0.00001 -0.00010 0.00008 0.00008 0.00008 -0.00009 0.00001 0.00002 -0.00011 -0.00005 0.00013 -0.00005 0.00005 0.00015 0.00002 -0.00004 0.00009 0.00003 0.00009 0.00007 -0.00022 0.00016 0.00006 -0.00020 0.00014 0.00002 0.00017 -0.00018 -0.00004 -0.00028 0.00033 0.00012 -0.00017 0.00005 0.00007 0.00008 -0.00015 -0.00001 0.00005 -0.00004 -0.00012 0.00011 0.00000 0.00037 -0.00026 -0.00012 -0.00014 -0.00006 0.00020 0.00003 -0.00018 0.00015 -0.00012 -0.00005 0.00018 -0.00018 0.00014 0.00004 -0.00013 -0.00017 0.00029 -0.00011 -0.00006 0.00018 0.00009 -0.00005 0.00011 0.00006 -0.00026 0.00005 -0.00006 -0.00011 0.00000 -0.00005 -0.00015 0.00023 -0.00022 0.00017 -0.00088 -0.00051 -0.00053 -0.00016 -0.00001 0.00044 -0.00044 0.00001 -0.00013 0.00006 0.00033 0.00052 -0.00258 0.00138 -0.00297 0.00100 0.00013 -0.00010 0.00057 0.00034 0.00091 0.00058 0.00053 0.00020 -0.00056 -0.00037 -0.00007 0.00012 0.00258 -0.00140 0.00294 -0.00105 -0.00018 0.00005 -0.00057 -0.00034 -0.00006 -0.00001 0.00017 0.00022 0.00012 0.00024 -0.00007 0.00005 0.00009 -0.00004 0.00004 -0.00008 -0.00006 0.00005 -0.00025 -0.00014 0.00011 0.00004 -0.00012 -0.00020 0.00001 0.00008 -0.00010 -0.00003 0.00029 0.00020 0.00010 -0.00009 -0.00018 -0.00028 3.42910 3.44134 3.43846 2.37815 2.38345 2.66610 2.66005 1.93736 2.70241 2.81123 2.65133 2.84995 2.63623 2.70105 2.66177 2.83892 2.64840 2.69733 2.06330 2.67839 2.69836 2.68310 2.06321 2.66917 2.06675 2.66519 2.06714 2.88343 2.08946 2.07687 2.08947 2.23925 2.01043 2.03351 1.89898 2.05183 2.33238 1.89737 2.16213 2.22369 1.88448 2.31520 2.08351 1.90994 2.13862 2.23463 2.22070 2.22846 1.83401 2.06806 2.12406 2.09107 2.10785 2.08671 2.08863 2.14977 2.07144 2.06198 2.07561 2.12204 2.08554 2.08510 2.06435 2.13374 2.04047 2.11137 2.13135 2.09743 2.09600 2.08976 2.07739 2.07506 2.13073 2.15496 2.15120 1.97703 1.94193 1.89528 1.94186 1.89898 1.88603 1.89894 -0.00001 3.14152 -3.14158 -0.00004 -0.00010 -3.14136 3.14147 0.00020 -0.00069 3.14120 3.14117 -0.00012 -0.00001 -3.14125 3.14126 0.00001 3.14149 0.00005 0.00025 -3.14119 3.13959 0.00108 -0.00232 -3.14082 0.00010 3.14153 -3.14114 0.00029 0.00071 -3.14114 -3.14118 0.00015 3.14116 -0.00028 -0.00006 -3.14150 -3.13958 -0.00109 0.00229 3.14077 -0.00014 -3.14154 3.14115 -0.00026 3.14153 -0.00001 0.00011 -3.14143 0.00010 -3.14140 3.14155 0.00004 0.00007 3.14158 -3.14157 -0.00007 -0.00005 -3.14156 3.14139 -0.00011 -3.14151 0.00002 -0.00010 3.14143 -3.14159 0.00007 -0.00008 3.14158 2.09027 0.00070 -2.08878 -1.05164 -3.14121 1.05248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000039 0.003790 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.730028e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 17 17 18 18 20 21 21 21 13 16 19 11 20 14 20 26 8 9 13 11 12 10 15 11 17 14 22 16 16 18 23 19 24 19 25 21 27 28 29 1.8146 1.8209 1.8192 1.2585 1.2612 1.4109 1.4078 1.0252 1.43 1.4877 1.403 1.5081 1.395 1.4294 1.4085 1.5022 1.4014 1.4274 1.0918 1.4173 1.428 1.4199 1.0917 1.4125 1.0937 1.4103 1.0939 1.5259 1.1056 1.099 1.1056 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 4 4 8 8 8 14 1 1 7 6 6 12 9 9 18 2 2 13 10 10 19 15 15 19 3 3 17 5 5 6 20 20 20 27 27 28 6 6 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 20 26 26 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 22 22 7 16 16 12 16 16 18 23 23 13 14 14 19 24 24 19 25 25 17 18 18 6 21 21 27 28 29 28 29 29 128.2957 115.2018 116.5025 108.8004 117.5724 133.6273 108.7103 123.8713 127.4184 107.975 132.6673 119.3577 109.4245 122.5438 128.0317 127.233 127.6772 105.0898 118.4915 121.6971 119.8114 120.7774 119.5529 119.6697 123.1514 118.6991 118.1495 118.9317 121.5876 119.4807 119.4655 118.2888 122.2457 116.9176 120.9755 122.1069 120.1838 120.0842 119.732 119.0328 118.9018 122.0654 123.4765 123.2582 113.2652 111.2589 108.5943 111.2541 108.8002 108.0767 108.7984 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 20 20 26 26 14 14 26 26 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 17 17 9 9 11 11 8 8 22 22 1 1 7 7 6 6 12 12 9 9 23 23 10 10 24 24 15 15 25 25 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 12 16 12 16 5 21 5 21 11 12 11 12 10 15 10 15 1 16 1 16 4 10 4 10 14 22 14 22 11 17 11 17 18 23 18 23 4 8 4 8 19 24 19 24 6 16 6 16 2 14 2 14 2 13 2 13 19 25 19 25 3 18 3 18 3 17 3 17 27 28 29 27 28 0.0027 180.0025 -179.9991 0.0007 0.0033 -180.0001 180.0051 0.0017 0.0109 180.0066 180.0063 0.002 0.0004 -180.0056 180.006 0.0 180.0017 -0.0008 -0.0043 -180.0068 180.0329 -0.0174 0.0374 -180.0128 -0.0017 180.0021 -180.0068 -0.0031 -0.0116 -180.0075 -180.0066 -0.0025 180.0073 0.0052 0.0008 -180.0013 -180.0328 0.0177 -0.0372 180.0133 0.0024 -180.0002 180.0073 0.0047 179.9999 0.0001 -0.0038 -180.0036 -0.0008 -180.0031 180.0016 -0.0007 -0.001 180.0012 -180.0013 0.001 0.0007 -180.0007 180.0028 0.0013 -180.0015 -0.0007 0.001 180.0018 -180.0 -0.0008 0.0014 180.0007 119.747 0.0288 -119.6842 -60.2497 -179.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.5249999999998 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013730 0.000000 7.322574 9.756030 0.000000 6.270078 6.880898 5.714382 0.000000 6.903669 5.261810 10.208962 4.832006 0.000000 5.120059 2.998411 10.016122 5.518418 2.310394 0.000000 2.709076 3.969238 5.942037 3.561409 5.213442 4.254018 0.000000 4.021373 4.477432 6.336506 2.439668 4.084820 3.717403 1.434351 0.000000 3.313662 5.297229 4.493243 3.562878 6.436094 5.702763 1.474807 2.364994 0.000000 4.695249 6.319183 3.958803 2.435591 6.299651 6.092672 2.355968 2.385208 1.432123 0.000000 5.100128 5.973824 5.291787 1.199829 4.921548 5.077863 2.401472 1.516100 2.400911 1.503874 0.000000 4.544840 4.034073 7.687482 3.094672 2.767630 2.486166 2.464431 1.370366 3.678046 3.728774 2.596421 0.000000 1.711032 2.679219 7.084924 4.797266 5.283838 3.748600 1.380595 2.416689 2.618336 3.718133 3.698735 2.834751 0.000000 4.010121 2.720564 8.630549 4.502855 2.906684 1.418314 2.836275 2.407865 4.285469 4.739499 3.864583 1.428852 2.462015 0.000000 3.316458 5.905199 4.006224 4.816574 7.763082 6.832852 2.608128 3.726113 1.385028 2.442157 3.711291 4.995550 3.333986 5.422687 0.000000 2.685856 1.714750 8.346311 5.170064 4.302197 2.441369 2.417794 2.763078 3.854494 4.710273 4.263994 2.440216 1.414215 1.406769 4.723786 0.000000 5.746811 7.639278 2.694755 3.108042 7.517903 7.456757 3.672378 3.740263 2.455830 1.379034 2.597800 5.054867 4.993266 6.114759 2.854327 6.064760 0.000000 4.686359 7.313706 2.690105 5.187398 8.798115 8.090207 3.837038 4.713700 2.404664 2.781656 4.269181 6.060814 4.717942 6.671969 1.410751 6.086262 2.455590 0.000000 5.705884 8.044149 1.721808 4.489486 8.677045 8.338087 4.222904 4.700942 2.771493 2.377768 3.828449 6.067289 5.369081 6.940863 2.426863 6.624628 1.410940 1.390707 0.000000 6.473378 4.407132 10.687404 5.629639 1.210198 1.426272 5.242528 4.374652 6.608534 6.729572 5.489731 3.006795 4.993147 2.534207 7.849988 3.789299 8.033766 9.011993 9.074052 0.000000 7.515290 5.024946 12.172951 7.106075 2.404061 2.441828 6.616829 5.845655 8.024494 8.214148 6.989203 4.485675 6.190419 3.807594 9.219802 4.862959 9.527600 10.428276 10.546033 1.499636 0.000000 5.647482 4.923196 8.165436 2.932263 2.043761 2.745969 3.463687 2.154229 4.514537 4.262138 2.881149 1.102643 3.937310 2.204312 5.880326 3.445698 5.475374 6.823344 6.639830 2.699415 4.185120 0.000000 2.645975 5.519435 4.854279 5.727463 8.145928 6.922185 2.945196 4.278689 2.168408 3.444677 4.568905 5.409145 3.208589 5.560584 1.089115 4.616826 3.943242 2.164174 3.407662 8.073778 9.356822 6.394824 0.000000 6.768173 8.470921 2.856324 2.974159 7.716049 7.965853 4.517072 4.290222 3.455168 2.163386 2.901732 5.493787 5.881414 6.697693 3.946587 6.834838 1.092289 3.444349 2.187881 8.373571 9.872603 5.712592 5.035437 0.000000 5.129922 7.953668 2.839252 6.273410 9.826430 8.998461 4.757682 5.744599 3.394204 3.873648 5.360265 7.072129 5.470842 7.585599 2.168794 6.874815 3.440637 1.092092 2.159255 9.985246 11.374430 7.874445 2.483952 4.340260 0.000000 5.103398 2.494457 10.678563 6.465704 3.196210 1.026102 4.782481 4.496521 6.256989 6.820550 5.932604 3.384733 4.000732 2.089574 7.265529 2.589722 8.198097 8.590096 8.974071 2.106411 2.531973 3.759589 7.206506 8.784861 9.430239 0.000000 7.589254 4.961884 12.576265 7.666137 3.133916 2.765760 6.926008 6.271811 8.354312 8.637288 7.478451 4.952407 6.381538 4.129878 9.493556 5.023799 9.966513 10.738663 10.929521 2.176076 1.099279 4.766158 9.559028 10.360640 11.651177 2.602103 0.000000 8.502344 6.107990 12.713946 7.392052 2.561464 3.383607 7.383170 6.460115 8.735523 8.772200 7.447719 5.091269 7.097358 4.655226 9.989774 5.824708 10.033609 11.135536 11.138480 2.141957 1.105259 4.570122 10.209880 10.271680 12.119461 3.614029 1.767589 0.000000 7.590271 4.963374 12.576055 7.665301 3.133555 2.766117 6.926246 6.271626 8.354444 8.637049 7.477963 4.952125 6.382200 4.130174 9.493877 5.024601 9.966186 10.738834 10.929408 2.176024 1.099286 4.765428 9.559599 10.360094 11.651464 2.602812 1.778227 1.767576 0.000000 0.4505772 0.1287763 0.1002157 -14.05999 -10.03083 -10.00278 -9.99135 -9.98945 -9.98937 -9.97516 -9.94437 -9.94071 -9.93400 -9.93349 -9.93040 -9.92985 -9.92885 -9.92673 -9.91852 -9.22580 -9.21494 -9.19730 -7.05103 -7.04032 -7.03749 -7.03722 -7.02682 -7.02596 -7.02258 -7.00926 -7.00851 -1.00558 -1.00108 -0.90054 -0.86944 -0.84716 -0.83024 -0.81465 -0.78367 -0.73983 -0.71648 -0.70203 -0.69230 -0.66275 -0.62928 -0.60509 -0.57366 -0.56032 -0.53727 -0.53256 -0.49557 -0.48461 -0.47375 -0.45563 -0.44714 -0.43559 -0.43381 -0.42491 -0.42191 -0.41798 -0.41185 -0.39531 -0.39431 -0.38910 -0.37759 -0.36795 -0.36773 -0.36344 -0.36160 -0.34560 -0.34006 -0.33993 -0.32450 -0.31488 -0.31363 -0.28807 -0.28771 -0.28138 -0.25800 -0.24646 -0.24021 -0.23157 -0.22106 -0.20508 -0.12619 -0.08375 -0.05671 -0.04579 -0.02910 -0.01273 0.00678 0.01499 0.03383 0.04836 0.08783 0.09658 0.10026 0.11366 0.11484 0.12681 0.13046 0.13625 0.13804 0.14683 0.16080 0.16392 0.17087 0.17497 0.19257 0.19731 0.20926 0.22920 0.23022 0.23704 0.24018 0.24527 0.25410 0.25755 0.25807 0.27606 0.27736 0.28056 0.28667 0.28881 0.29650 0.30494 0.31298 0.31662 0.32506 0.33732 0.34357 0.34940 0.35722 0.36356 0.36664 0.36670 0.37223 0.37872 0.38701 0.39353 0.39563 0.40564 0.41056 0.41510 0.43195 0.43976 0.45500 0.45757 0.47108 0.48410 0.48464 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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0.91800 0.91926 0.80190 -0.11496 -0.38083 0.20053 1.17431 0.81361 0.74794 0.49870 0.93988 0.89860 0.78690 -0.07100 -0.27045 0.23959 1.17430 0.81372 0.75427 0.42527 0.91166 0.93127 0.78241 -0.14307 -0.20638 0.21613 1.17431 0.81368 0.75101 0.46482 0.92771 0.91347 0.78655 -0.04048 -0.24631 0.23362 1.17452 0.81358 0.79122 0.30262 0.93250 0.88933 0.69414 0.43849 0.10902 0.15963 1.17429 0.81385 0.74660 0.63971 0.93144 0.96260 0.74839 0.15151 0.24571 0.20228 1.17426 0.81378 0.73266 0.73237 0.92563 0.83535 0.86689 0.10861 -0.05131 0.25160 1.17433 0.81397 0.76113 0.26461 0.82937 0.93537 0.82272 -0.09794 -0.43667 0.18597 1.17433 0.81398 0.75163 0.55298 0.91558 0.96348 0.75638 0.02607 0.20083 0.23067 1.17425 0.81385 0.73199 0.71199 0.88865 0.84524 0.89121 0.25550 0.04213 0.26593 1.17433 0.81391 0.75010 0.58084 0.92259 0.95883 0.75374 0.05001 0.19828 0.19714 1.17437 0.81403 0.75467 0.51202 0.94251 0.91775 0.76163 0.10316 0.00755 0.22115 1.17437 0.81395 0.75355 0.61150 0.81130 0.95204 0.83563 -0.04779 0.00387 0.25459 1.17453 0.81412 0.79765 0.21580 0.92326 0.83895 0.73505 0.03124 0.07522 0.14663 1.17414 0.81429 0.72446 0.72395 0.87251 0.95464 0.93336 0.14615 0.26928 0.20683 0.49340 0.14945 0.51368 0.21190 0.50913 0.19162 0.51244 0.22846 0.48918 0.19425 0.50610 0.24577 0.50239 0.22810 0.50609 0.24575 -3.3915 4.3788 0.0026 5.5386 -114.2768 -151.9902 -141.3689 -2.1554 0.0115 -0.0100 21.6019 -16.1116 -5.4903 -2.1554 0.0115 -0.0100 -260.1362 -65.3800 -0.0594 17.5323 8.7929 -0.0233 -26.1187 -41.3082 0.0468 0.0404 -8755.8870 -2903.4730 -153.9795 311.9816 0.3219 221.3418 -1.5595 -0.0385 -1.4732 -2049.9679 -1653.0997 -496.8983 -0.3766 0.0054 79.8909 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 0 332.5249999999998 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208025 0.000000 7.514759 10.063430 0.000000 6.409035 7.017581 5.824328 0.000000 7.120933 5.322931 10.473321 4.968477 0.000000 5.232236 2.990915 10.177173 5.551618 2.351846 0.000000 2.804739 4.112198 6.087889 3.605086 5.360355 4.283060 0.000000 4.117115 4.587613 6.465472 2.480926 4.239510 3.741696 1.430042 0.000000 3.392454 5.460842 4.629365 3.611080 6.598681 5.743975 1.487729 2.372685 0.000000 4.775169 6.463471 4.080500 2.480266 6.456869 6.122728 2.359875 2.389712 1.429391 0.000000 5.180030 6.080477 5.402745 1.258512 5.071538 5.092790 2.388103 1.508105 2.393354 1.502248 0.000000 4.672410 4.120487 7.833932 3.119047 2.890139 2.496162 2.492961 1.395039 3.715856 3.753761 2.603318 0.000000 1.814556 2.804195 7.264115 4.852649 5.402321 3.758330 1.403027 2.422993 2.657477 3.746128 3.702731 2.858231 0.000000 4.148949 2.796305 8.796454 4.528845 2.978340 1.410903 2.873746 2.425584 4.333368 4.768825 3.868827 1.427415 2.491513 0.000000 3.394998 6.113434 4.119777 4.876957 7.953629 6.909244 2.652847 3.760033 1.408504 2.449720 3.722166 5.063491 3.410427 5.508632 0.000000 2.799719 1.820900 8.516327 5.207506 4.389617 2.442280 2.438438 2.766763 3.890035 4.731547 4.261148 2.449459 1.417331 1.427970 4.799521 0.000000 5.848777 7.816113 2.792620 3.136735 7.681891 7.504627 3.704596 3.763177 2.482411 1.401428 2.610532 5.093130 5.052776 6.163496 2.874187 6.113502 0.000000 4.771665 7.529427 2.788962 5.239006 8.987509 8.166351 3.884903 4.748814 2.436153 2.796161 4.283543 6.125652 4.800105 6.755787 1.419862 6.165158 2.469633 0.000000 5.811949 8.253173 1.819198 4.523875 8.855061 8.404960 4.271274 4.733766 2.810336 2.398211 3.842724 6.121723 5.450933 7.012573 2.453246 6.697355 1.412493 1.410279 0.000000 6.590785 4.358526 10.894302 5.728173 1.261182 1.407798 5.306796 4.454419 6.691025 6.816273 5.573871 3.065259 5.019483 2.536613 7.959193 3.791149 8.136462 9.125657 9.186480 0.000000 7.603034 4.906914 12.397308 7.239182 2.455521 2.450944 6.683536 5.939720 8.111892 8.316881 7.097258 4.563539 6.205527 3.823354 9.329035 4.856564 9.650048 10.546947 10.672346 1.525868 0.000000 5.764251 4.982194 8.297084 2.951295 2.177322 2.751736 3.482546 2.176898 4.544271 4.285357 2.897590 1.091844 3.950048 2.186151 5.936770 3.443620 5.506669 6.876501 6.682631 2.778850 4.296386 0.000000 2.712114 5.741960 4.964493 5.792904 8.341696 7.010855 2.993144 4.316371 2.187849 3.452911 4.581089 5.486010 3.293099 5.660906 1.091734 4.706628 3.965715 2.175685 3.437307 8.184626 9.461017 6.458802 0.000000 6.864487 8.620878 2.952332 2.966277 7.845082 7.984572 4.532355 4.292313 3.472957 2.176631 2.900247 5.502141 5.922645 6.715676 3.967788 6.859633 1.093652 3.467271 2.198479 8.451736 9.977512 5.714440 5.059356 0.000000 5.217503 8.189943 2.904037 6.324827 10.023294 9.087753 4.814616 5.785696 3.430644 3.889855 5.376729 7.145609 5.567077 7.683368 2.183955 6.970200 3.451580 1.093872 2.171542 10.106292 11.498150 7.933916 2.505467 4.361697 0.000000 5.164842 2.409233 10.814734 6.485007 3.230655 1.025207 4.777395 4.492831 6.264858 6.821734 5.922906 3.378221 3.969290 2.067252 7.307956 2.553924 8.220387 8.635197 9.013994 2.078710 2.515055 3.758262 7.260536 8.782162 9.489640 0.000000 7.616820 4.783943 12.754511 7.765650 3.179363 2.752498 6.943981 6.321905 8.391587 8.693476 7.543868 4.993963 6.345315 4.111630 9.550331 4.972446 10.044121 10.806046 11.008362 2.184979 1.105648 4.845895 9.609235 10.424509 11.722955 2.561889 0.000000 8.593457 5.989226 12.948005 7.535313 2.567988 3.371724 7.452847 6.559086 8.829894 8.886527 7.569267 5.164048 7.113135 4.657976 10.105163 5.813093 10.167905 11.262124 11.274307 2.146056 1.099017 4.681493 10.317958 10.390473 12.249708 3.585156 1.792621 0.000000 7.617504 4.784886 12.754434 7.765329 3.178985 2.752936 6.944294 6.322013 8.391811 8.693499 7.543850 4.994020 6.345846 4.111991 9.550617 4.973056 10.044046 10.806216 11.008373 2.184921 1.105650 4.845728 9.609649 10.424313 11.723164 2.562728 1.789847 1.792603 0.000000 0.4391937 0.1236044 0.0965173 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= 230 230 230 230 230 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9669 LenP2D= 30280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.71D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 230 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2160.09948440796 -2159.22525236831 0.874232039648 -2160.13915268686 -0.913900318548 -2160.42326577705 -0.284113090190 -2160.48601945063 -0.062753673585 -2160.52022093199 -0.034201481360 -2160.52401240339 -0.003791471398 -2160.52486729472 -0.000854891332 -2160.52497036795 -0.000103073223 -2160.52497308740 -0.000002719449 -2160.52502808878 -0.000055001381 -2160.52503052372 -0.000002434942 -2160.52502846360 0.000002060119 -2160.52503196621 -0.000003502612 -2160.52503207670 -0.000000110486 -2160.52503208050 -0.000000003804 -2160.52503208105 -0.000000000552 -2160.52503208098 0.000000000076 -2160.52503208104 -0.000000000067 -2160.52503208 19 2.154276209074e+03 -8.951926863166e+03 2.710406954705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209108 IEndB= 209108 NGot= 402653184 MDV= 402523467 LenX= 402523467 LenY= 402460526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33430598e+00 1.72274607e+00 1.01379863e-03 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 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023087250 0.046696034 0.000059115 -0.036721569 0.036172995 0.000038636 0.045032266 -0.013868227 -0.000011035 -0.008558620 -0.088085766 -0.000109160 0.026486917 -0.068206902 -0.000025922 0.000088207 -0.001566148 0.000000485 0.004876635 -0.018504471 -0.000021797 0.018784809 0.009827611 0.000018190 -0.011573138 -0.011176352 -0.000015117 -0.010930742 0.008524730 0.000012143 0.004565081 0.084906420 0.000100729 -0.015630988 -0.013146075 -0.000020284 -0.015838117 -0.028332717 -0.000037346 -0.011726782 -0.013163665 -0.000018290 0.007954857 0.012134759 0.000014889 0.022017593 -0.025465583 -0.000030637 0.007169709 -0.005151226 -0.000004892 -0.000542155 0.012758558 0.000014878 -0.024197954 -0.001244402 -0.000003987 -0.015350435 0.067980740 0.000026594 -0.019765178 -0.006946669 -0.000005255 0.002218029 0.008503597 0.000009545 -0.000286272 0.001315304 0.000001771 -0.000040493 -0.001271852 -0.000002253 0.001878109 -0.000088505 0.000000059 0.001225871 -0.001502411 0.000006300 0.001006463 0.003918560 0.003145372 0.003762803 0.001065506 0.000000636 0.001007844 0.003916156 -0.003143369 0.088085766 0.021085766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2160.55171586897 -2160.55172635620 -0.000010487229 -2160.55172387594 0.000002480262 -2160.55172731122 -0.000003435274 -2160.55172746466 -0.000000153440 -2160.55172747802 -0.000000013362 -2160.55172748357 -0.000000005548 -2160.55172748409 -0.000000000526 -2160.55172748409 0.000000000005 -2160.55172748410 -0.000000000012 -2160.55172748 10 2.152992501802e+03 -8.881341050652e+03 2.675700523566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209108 IEndB= 209108 NGot= 402653184 MDV= 402523467 LenX= 402523467 LenY= 402460526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.00264 0.00553 -0.00142 -0.00671 0.00105 0.00984 -0.05084 -0.00478 0.02956 -0.03179 -0.10018 -0.02407 -0.01486 -0.00132 -0.01312 -0.01108 -0.12827 0.00385 -0.00663 0.00422 0.00956 -0.00160 -0.00176 -0.00721 0.00451 -0.00904 0.00265 -0.01023 -0.00093 0.00608 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 0.74384 1.22400 0.97507 1.00926 1.09520 0.91801 1.80080 1.78398 1.80244 0.22706 0.22874 0.22764 0.90269 0.68481 0.91607 0.88983 0.59882 0.96538 0.74385 1.22400 0.97507 1.00941 1.09275 0.92975 1.79461 1.78991 1.80267 0.22771 0.22814 0.22764 0.82224 0.76139 0.91896 0.77962 0.70287 0.96775 0.74384 1.22401 0.97475 1.01003 1.09069 0.92619 1.78354 1.80151 1.80238 0.22875 0.22726 0.22783 0.67937 0.90909 0.91327 0.59355 0.92718 0.97521 1.13256 0.85909 0.98161 0.86516 1.34629 1.06496 0.94396 0.39754 0.20446 0.33825 1.13253 0.85918 0.97540 0.86397 1.29282 1.07843 1.00496 0.40321 0.24756 0.37876 1.15914 0.83111 0.82355 0.74782 0.96267 0.99952 1.16083 0.12725 0.15929 0.48201 1.17429 0.81372 0.74889 0.43787 0.91164 0.91135 0.80000 -0.11468 -0.37316 0.20810 1.17432 0.81365 0.74829 0.50506 0.93247 0.89674 0.78759 -0.07534 -0.27303 0.24030 1.17433 0.81375 0.75315 0.44764 0.90109 0.92773 0.77930 -0.14945 -0.20027 0.21626 1.17432 0.81372 0.74989 0.47875 0.91838 0.91091 0.78912 -0.03074 -0.25022 0.23709 1.17459 0.81362 0.78932 0.34453 0.92452 0.87294 0.68292 0.45057 0.09185 0.17399 1.17432 0.81387 0.74905 0.63085 0.91921 0.96495 0.74618 0.17105 0.23678 0.19857 1.17440 0.81383 0.72838 0.78417 0.91023 0.79287 0.85242 0.08356 -0.04622 0.24526 1.17435 0.81400 0.76193 0.27801 0.83408 0.92654 0.82020 -0.09186 -0.43685 0.19172 1.17437 0.81400 0.75248 0.56188 0.90429 0.95958 0.75185 0.02995 0.20292 0.23112 1.17440 0.81387 0.72938 0.76391 0.86150 0.81193 0.87845 0.18761 0.03166 0.26391 1.17435 0.81393 0.75181 0.58706 0.91027 0.96280 0.74743 0.05276 0.19329 0.19721 1.17441 0.81406 0.75661 0.52423 0.93881 0.91251 0.75377 0.09650 0.00496 0.22458 1.17450 0.81396 0.74953 0.65180 0.77332 0.93605 0.82365 -0.03957 -0.02719 0.25323 1.17459 0.81415 0.79616 0.24709 0.90892 0.83065 0.72388 0.05303 0.06748 0.16004 1.17418 0.81430 0.72470 0.72885 0.86013 0.95445 0.92873 0.14530 0.26422 0.20104 0.49759 0.14101 0.51161 0.21273 0.50708 0.18877 0.51051 0.22881 0.48802 0.18969 0.50412 0.25290 0.50427 0.22249 0.50411 0.25286 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 Cl Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H 0.006346 0.001673 -0.038458 -0.133872 -0.236821 -0.453197 0.481989 0.249952 0.336458 0.208770 -0.318848 -0.604821 -0.338895 0.727887 -0.382439 -0.516616 -0.390933 -0.200422 -0.109291 0.224014 -0.795901 0.361396 0.275665 0.304147 0.260681 0.322283 0.242985 0.273239 0.243027 0.00000 -1.23494416e+00 1.82773045e+00 1.89298658e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1389 4.6456 0.0048 5.6067 -117.7755 -155.0218 -142.2690 -2.5048 0.0031 -0.0164 20.5800 -16.6664 -3.9136 -2.5048 0.0031 -0.0164 -261.7165 -62.2849 -0.0402 25.5050 22.2137 0.0244 -26.2427 -40.9338 0.0626 0.0586 -9275.5399 -2995.3062 -155.7089 307.0013 0.2172 231.5731 -1.6116 -0.0222 -1.4962 -2154.1152 -1727.0521 -511.6362 -0.4732 -0.0516 84.6176 0 -2160.5517275 7.859E-9 6.344E-5 15.3006944,-12.3910515,-2.9096428,-1.8622708,0.0023139,-0.0121984 C01 [X(C15H8Cl3N1O2)] -1.2349442 1.8277304 0.001893 @ 0.000034603 -0.000007101 0.000000630 -0.000081467 0.000029944 0.000000462 0.000182017 -0.000062386 -0.000000683 0.000004667 0.000102818 0.000040361 0.000054194 -0.000124964 -0.000005242 0.000015035 -0.000037610 -0.000001375 0.000105004 0.000008166 -0.000002197 -0.000013823 0.000117612 0.000044204 0.000017726 -0.000126979 -0.000003641 -0.000073014 0.000079588 0.000043363 -0.000041675 -0.000210237 -0.000121098 0.000027220 0.000024398 0.000005472 0.000047081 0.000015324 -0.000003116 -0.000010495 -0.000042722 -0.000003821 0.000037730 0.000026161 -0.000003570 -0.000059283 -0.000141474 -0.000002068 0.000053652 0.000007850 0.000005150 -0.000020470 0.000087005 -0.000000471 -0.000222512 -0.000010005 -0.000001891 -0.000044739 0.000215818 0.000012935 0.000043540 -0.000055276 -0.000004546 -0.000006151 0.000000929 -0.000000269 -0.000023694 0.000048741 0.000000891 -0.000006314 -0.000028661 0.000000387 0.000011688 0.000005553 0.000000628 0.000015406 0.000012711 -0.000000126 -0.000020595 0.000036867 0.000012588 -0.000003090 -0.000008976 -0.000000109 -0.000022241 0.000036904 -0.000012848 332.5249999999998 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000259248 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H8Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.5249999999998 0 1 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1591.inp" -scrdir="/scratch/" chk=000259248-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259248 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 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000272 0.000082 0.005678 0.001890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.0963336781 250 572 250 86 86 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 29 29 29 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 0 332.5249999999998 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208024 0.000000 7.514759 10.063430 0.000000 6.409034 7.017581 5.824328 0.000000 7.120933 5.322931 10.473321 4.968477 0.000000 5.232236 2.990915 10.177172 5.551618 2.351846 0.000000 2.804739 4.112198 6.087889 3.605085 5.360355 4.283060 0.000000 4.117115 4.587613 6.465472 2.480925 4.239509 3.741696 1.430042 0.000000 3.392454 5.460842 4.629365 3.611079 6.598680 5.743974 1.487729 2.372685 0.000000 4.775168 6.463470 4.080500 2.480266 6.456870 6.122727 2.359875 2.389712 1.429391 0.000000 5.180030 6.080478 5.402744 1.258512 5.071538 5.092790 2.388104 1.508105 2.393354 1.502248 0.000000 4.672409 4.120487 7.833932 3.119047 2.890139 2.496162 2.492961 1.395039 3.715855 3.753762 2.603318 0.000000 1.814555 2.804194 7.264115 4.852649 5.402322 3.758330 1.403028 2.422994 2.657477 3.746129 3.702732 2.858231 0.000000 4.148948 2.796305 8.796454 4.528846 2.978340 1.410903 2.873746 2.425585 4.333368 4.768825 3.868828 1.427416 2.491513 0.000000 3.394998 6.113434 4.119777 4.876957 7.953630 6.909244 2.652847 3.760034 1.408505 2.449720 3.722167 5.063491 3.410428 5.508633 0.000000 2.799718 1.820900 8.516327 5.207506 4.389618 2.442281 2.438438 2.766763 3.890034 4.731547 4.261149 2.449459 1.417330 1.427970 4.799520 0.000000 5.848776 7.816113 2.792620 3.136735 7.681891 7.504626 3.704596 3.763177 2.482411 1.401428 2.610532 5.093130 5.052776 6.163497 2.874186 6.113501 0.000000 4.771664 7.529427 2.788962 5.239006 8.987510 8.166351 3.884903 4.748814 2.436154 2.796161 4.283543 6.125652 4.800105 6.755788 1.419862 6.165158 2.469634 0.000000 5.811949 8.253172 1.819199 4.523875 8.855061 8.404960 4.271273 4.733766 2.810336 2.398210 3.842724 6.121723 5.450934 7.012573 2.453245 6.697354 1.412493 1.410279 0.000000 6.590784 4.358526 10.894301 5.728173 1.261182 1.407798 5.306796 4.454419 6.691025 6.816273 5.573872 3.065259 5.019483 2.536613 7.959193 3.791150 8.136462 9.125658 9.186480 0.000000 7.603033 4.906914 12.397308 7.239182 2.455521 2.450944 6.683535 5.939720 8.111892 8.316881 7.097259 4.563539 6.205527 3.823354 9.329035 4.856564 9.650048 10.546947 10.672346 1.525868 0.000000 5.764251 4.982194 8.297084 2.951295 2.177322 2.751736 3.482546 2.176898 4.544271 4.285358 2.897591 1.091843 3.950049 2.186151 5.936770 3.443620 5.506669 6.876501 6.682631 2.778850 4.296386 0.000000 2.712114 5.741959 4.964493 5.792903 8.341696 7.010855 2.993144 4.316371 2.187849 3.452910 4.581089 5.486010 3.293099 5.660906 1.091734 4.706628 3.965714 2.175685 3.437307 8.184626 9.461017 6.458802 0.000000 6.864487 8.620877 2.952331 2.966277 7.845082 7.984572 4.532354 4.292313 3.472957 2.176631 2.900247 5.502141 5.922646 6.715676 3.967788 6.859633 1.093652 3.467272 2.198479 8.451736 9.977512 5.714440 5.059356 0.000000 5.217503 8.189943 2.904038 6.324827 10.023294 9.087753 4.814616 5.785697 3.430644 3.889855 5.376729 7.145609 5.567077 7.683368 2.183955 6.970200 3.451580 1.093872 2.171542 10.106292 11.498150 7.933916 2.505467 4.361697 0.000000 5.164841 2.409234 10.814734 6.485006 3.230654 1.025207 4.777395 4.492831 6.264857 6.821734 5.922907 3.378220 3.969290 2.067251 7.307956 2.553925 8.220387 8.635197 9.013993 2.078710 2.515055 3.758261 7.260536 8.782161 9.489639 0.000000 7.616819 4.783943 12.754510 7.765650 3.179363 2.752498 6.943981 6.321905 8.391587 8.693476 7.543868 4.993963 6.345315 4.111630 9.550332 4.972446 10.044121 10.806046 11.008362 2.184979 1.105647 4.845894 9.609235 10.424509 11.722955 2.561889 0.000000 8.593456 5.989226 12.948005 7.535313 2.567989 3.371724 7.452847 6.559085 8.829893 8.886527 7.569267 5.164048 7.113135 4.657975 10.105164 5.813093 10.167905 11.262124 11.274307 2.146056 1.099017 4.681493 10.317958 10.390473 12.249708 3.585156 1.792620 0.000000 7.617504 4.784886 12.754434 7.765329 3.178985 2.752937 6.944294 6.322013 8.391811 8.693499 7.543851 4.994020 6.345846 4.111991 9.550617 4.973057 10.044046 10.806216 11.008373 2.184921 1.105650 4.845728 9.609649 10.424313 11.723165 2.562728 1.789847 1.792603 0.000000 C15H8Cl3NO2 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 0 332.5249999999998 AuxInfo=1/0/N:21,18,15,17,12,20,19,9,10,8,14,7,16,13,11,3,2,1,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:29ClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s9;s4s8s10;s8;s1s7;s6s12;s9;s2s13s14;s10;s15;s3s17s18;s5s6;s20;s12;s15;s17;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4391937 0.1236044 0.0965173 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= 11935 NPrTT= 59802 LenC2= 9669 LenP2D= 30280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.71D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 228 229 229 229 230 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2160.14821804669 -2158.36443182412 1.783786222571 -2159.90305986417 -1.538628040043 -2160.44907417688 -0.546014312713 -2160.48263967561 -0.033565498729 -2160.54532208222 -0.062682406613 -2160.54786079372 -0.002538711500 -2160.55133671213 -0.003475918412 -2160.55164260864 -0.000305896507 -2160.55167294508 -0.000030336437 -2160.55167814505 -0.000005199971 -2160.55167941932 -0.000001274273 -2160.55169084521 -0.000011425888 -2160.55169654778 -0.000005702571 -2160.55169463166 0.000001916118 -2160.55169678169 -0.000002150028 -2160.55169684829 -0.000000066600 -2160.55169685019 -0.000000001901 -2160.55169685033 -0.000000000139 -2160.55169685028 0.000000000055 -2160.55169685029 -0.000000000018 -2160.55169685 21 2.152992134364e+03 -8.881339958347e+03 2.675699793455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209512 IEndB= 209512 NGot= 402653184 MDV= 402523063 LenX= 402523063 LenY= 402460122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.57D-14 1.11D-09 XBig12= 1.10D+03 2.18D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.57D-14 1.11D-09 XBig12= 2.36D+02 2.32D+00. 87 vectors produced by pass 2 Test12= 1.57D-14 1.11D-09 XBig12= 1.72D+00 2.01D-01. 87 vectors produced by pass 3 Test12= 1.57D-14 1.11D-09 XBig12= 3.17D-03 6.19D-03. 82 vectors produced by pass 4 Test12= 1.57D-14 1.11D-09 XBig12= 1.11D-06 8.08D-05. 25 vectors produced by pass 5 Test12= 1.57D-14 1.11D-09 XBig12= 1.67D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 1.57D-14 1.11D-09 XBig12= 2.20D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.384 -3.619 234.804 0.000 0.002 77.989 690.981 -2.044 573.890 -0.001 -0.002 118.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2894.800S 2018-02-21T07:23:57.000+01:00 -100.74737 -100.73529 -100.71651 -18.77995 -18.76419 -14.07012 -10.03436 -10.01040 -10.00840 -10.00703 -10.00163 -9.98773 -9.95988 -9.95320 -9.94520 -9.94452 -9.94420 -9.94118 -9.94028 -9.93981 -9.92283 -9.22624 -9.21422 -9.19550 -7.05204 -7.04030 -7.03810 -7.03800 -7.02617 -7.02563 -7.02133 -7.00756 -7.00706 -0.97927 -0.97167 -0.90067 -0.85771 -0.83641 -0.81495 -0.80153 -0.78160 -0.74527 -0.71932 -0.70485 -0.69897 -0.66927 -0.63545 -0.61293 -0.58000 -0.56561 -0.54252 -0.53760 -0.50113 -0.48697 -0.47248 -0.45117 -0.44466 -0.43371 -0.43315 -0.42573 -0.42095 -0.41516 -0.41448 -0.39393 -0.38983 -0.38933 -0.37766 -0.36859 -0.36488 -0.36046 -0.35897 -0.35091 -0.34187 -0.33229 -0.31911 -0.31726 -0.31034 -0.29166 -0.28952 -0.28172 -0.26117 -0.25292 -0.25037 -0.22910 -0.22587 -0.21470 -0.13994 -0.09441 -0.07692 -0.06785 -0.05705 -0.02697 -0.02334 -0.01481 -0.00568 0.04275 0.08251 0.08454 0.09330 0.10099 0.10640 0.12225 0.12435 0.13074 0.13312 0.14166 0.15271 0.16024 0.16218 0.17080 0.18177 0.19201 0.19965 0.22254 0.22663 0.22819 0.23625 0.24195 0.24609 0.24899 0.25399 0.26503 0.27304 0.27463 0.27894 0.28571 0.29075 0.29487 0.30833 0.30951 0.31977 0.32855 0.33308 0.34123 0.34481 0.35447 0.35694 0.36212 0.36375 0.37168 0.37201 0.38349 0.38765 0.39008 0.40047 0.40186 0.42276 0.43419 0.44510 0.45133 0.46639 0.47103 0.47481 0.47651 0.50007 0.50414 0.51018 0.51921 0.53297 0.53980 0.55436 0.56535 0.57255 0.58966 0.60172 0.61815 0.62331 0.63851 0.64628 0.65242 0.66451 0.67946 0.68461 0.70242 0.70272 0.71840 0.73224 0.74832 0.75967 0.77378 0.77483 0.78182 0.80343 0.81668 0.83420 0.83569 0.86410 0.88385 0.90299 0.92185 0.93107 0.94705 0.96478 0.98865 0.99286 1.01610 1.02212 1.03384 1.05702 1.06584 1.10756 1.11479 1.13186 1.15700 1.16735 1.17662 1.19263 1.20765 1.22040 1.23120 1.25318 1.32120 1.37500 1.41351 1.43353 1.66901 1.69627 5.82594 5.85049 5.86226 5.86430 5.86563 5.89433 5.89572 5.89716 5.98046 8.77305 8.81614 8.91585 22.20054 22.38701 22.40431 22.48579 22.54097 22.56072 22.58601 22.59234 22.61096 22.65901 22.68244 22.69854 22.72293 22.76799 22.79180 31.46816 41.51982 41.53513 217.67554 217.72176 217.83318 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 Cl Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H 0.006327 0.001673 -0.038526 -0.133850 -0.236897 -0.453291 0.482171 0.249677 0.336532 0.208559 -0.318884 -0.604871 -0.338822 0.728241 -0.382451 -0.516793 -0.390915 -0.200453 -0.109186 0.224193 -0.795922 0.361422 0.275653 0.304159 0.260688 0.322288 0.242991 0.273254 0.243033 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 Cl Cl Cl O O N C C C C C C C C C C C C C C C 0.006327 0.001673 -0.038526 -0.133850 -0.236897 -0.131002 0.482171 0.249677 0.336532 0.208559 -0.318884 -0.243449 -0.338822 0.728241 -0.106799 -0.516793 -0.086756 0.060235 -0.109186 0.224193 -0.036645 0.00000 1.37918558e+00 1.72158423e+00 7.38752591e-05 3.91383690e+02 -3.61880114e+00 2.34804146e+02 4.88137831e-04 1.53787797e-03 7.79894186e+01 -75.2622 0.0007 0.0014 0.0018 1.0584 1.4358 5.0030 32.4227 49.4448 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 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 -75.2578 32.4126 49.4230 64.8493 75.9779 87.1885 99.1144 134.6093 146.9735 172.6965 195.9096 211.5103 230.7815 249.9260 251.1866 291.3200 291.5792 311.4003 340.1594 387.3833 398.0112 430.0832 489.4663 491.3307 491.6463 540.1965 544.0117 576.9577 596.2136 622.0404 644.7301 670.7640 690.4766 697.8146 719.8221 765.6081 776.8870 806.6992 822.2017 840.7840 875.5467 922.0847 943.5422 965.2115 973.8506 975.8713 1012.2871 1033.6453 1038.9421 1058.4728 1099.7551 1139.6579 1182.2966 1192.6188 1223.8233 1260.6392 1291.7084 1327.6441 1356.7389 1379.1305 1407.2445 1427.3711 1433.2801 1447.8487 1466.3640 1469.2647 1498.7163 1563.6704 1586.3429 1597.5798 1617.0274 1638.0488 1645.8197 2990.8570 3076.2025 3139.0694 3165.6194 3169.6096 3184.3468 3189.2757 3486.2282 1.0353 8.2783 11.6667 5.6769 8.3269 8.1140 7.7575 9.5293 6.2226 6.4865 16.4262 23.4057 8.5584 5.3491 10.6768 8.3208 8.6206 9.0724 7.2854 4.9445 10.3513 4.3802 6.0516 4.7567 6.4087 5.6332 6.0622 3.1401 7.4259 4.1850 8.7473 7.5607 1.4336 7.1199 3.7397 6.1676 5.1169 8.8938 3.5299 1.5098 6.5431 1.5118 6.9930 1.3836 2.0791 1.5370 6.5191 1.6703 3.3691 1.9493 3.1077 1.9088 2.7050 2.3414 3.3342 1.4018 3.7606 4.2158 7.2341 1.2372 3.7312 5.1299 2.6999 1.2353 1.0462 5.8971 2.1514 5.8874 8.4104 8.1850 8.3637 8.2360 6.3900 1.0384 1.0983 1.0982 1.0901 1.0937 1.0939 1.0958 1.0763 0.0035 0.0051 0.0168 0.0141 0.0283 0.0363 0.0449 0.1017 0.0792 0.1140 0.3714 0.6169 0.2686 0.1969 0.3969 0.4161 0.4318 0.5183 0.4967 0.4372 0.9661 0.4774 0.8542 0.6765 0.9127 0.9685 1.0571 0.6159 1.5553 0.9541 2.1423 2.0042 0.4027 2.0427 1.1417 2.1300 1.8196 3.4101 1.4059 0.6288 2.9552 0.7573 3.6681 0.7595 1.1618 0.8624 3.9359 1.0515 2.1426 1.2868 2.2146 1.4607 2.2278 1.9621 2.9422 1.3126 3.6969 4.3781 7.8457 1.3865 4.3535 6.1579 3.2678 1.5257 1.3254 7.5004 2.8472 8.4813 12.4699 12.3081 12.8850 13.0202 10.1980 5.4729 6.1233 6.3758 6.4364 6.4740 6.5352 6.5668 7.7070 0.1739 0.7013 2.7339 8.5348 0.4943 1.2044 0.7144 3.7107 0.5052 0.3963 0.9534 0.9614 1.2586 2.0845 5.6565 0.0897 1.8221 1.3994 0.5481 0.4292 32.3155 2.1808 12.1363 11.2617 5.5860 9.6355 0.9483 0.0131 16.9521 0.0634 11.6830 4.7969 59.3369 6.2095 22.6852 48.7126 0.5456 25.9497 28.6735 23.9090 15.2845 4.6925 5.0553 0.0316 70.0510 34.6842 12.7771 8.6403 14.9007 7.0554 72.2145 24.8507 149.8250 14.2180 139.6895 0.0065 88.6567 198.9752 3.5433 70.7262 51.9276 28.4771 213.3950 145.8711 21.1538 98.8878 397.4981 105.8634 32.2533 112.3505 94.0896 4.9743 168.5579 4.8961 11.5501 6.1487 1.6746 1.0448 21.2345 2.1009 41.1170 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 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