Gaussian 09 GINC-KIMIK2019 CBGUSER 000182669 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.99099999999993 0 1 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23376.inp" -scrdir="/scratch/" chk=000182669.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 6 11 11 5 6 7 11 12 13 8 9 14 10 15 10 16 17 1.7239 1.8048 1.1856 1.4998 1.4037 1.4031 1.4979 1.1177 1.1211 1.3964 1.3977 1.09 1.3977 1.0908 1.3992 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 11 11 12 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 121.1072 120.5841 118.3084 112.3851 111.1129 110.6797 109.221 109.7277 103.3293 119.5146 118.5977 121.8875 120.366 119.9409 119.6925 118.9528 120.356 120.6908 120.3849 119.7355 119.8792 120.0997 119.8008 120.0992 119.0433 109.0279 131.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 1 1 4 4 4 4 14 14 6 6 15 15 7 7 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 11 12 13 1 8 1 8 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 80.477 -156.792 -42.5931 -99.7254 23.0055 137.2045 -0.6524 179.5163 179.5456 -0.2858 -179.4952 0.7846 0.3079 -179.4123 -177.3876 3.5886 58.8219 -120.2018 -53.7849 127.1913 -179.7492 0.0194 0.0836 179.8522 -0.1341 -179.9264 179.5868 -0.2055 0.0994 179.9092 -179.6684 0.1414 -0.0743 -179.8836 179.7177 -0.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3436 LenP2D= 11708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.70D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00778 0.01516 0.02050 0.02082 0.02099 0.02107 0.02112 0.02114 0.02118 0.02129 0.04295 0.05011 0.06114 0.09957 0.11996 0.13665 0.15987 0.16001 0.16002 0.16059 0.19051 0.21982 0.22146 0.22802 0.25002 0.25239 0.25416 0.25479 0.27401 0.31538 0.31840 0.32975 0.33176 0.34736 0.34803 0.34828 0.34879 0.41698 0.42480 0.45081 0.45769 0.45967 0.49254 1.08338 RFO step: Lambda=-7.56819266D-08. 1 2 3 0.00122284 0.00000127 0.00000000 0.00000122 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.45719 3.63521 2.30444 2.86319 2.67420 2.68052 2.87923 2.08906 2.08911 2.65903 2.66731 2.07197 2.67061 2.06658 2.67073 2.06859 2.06909 2.13488 2.10379 2.04451 1.98655 1.94271 1.95635 1.86051 1.85749 1.85182 2.08358 2.05858 2.14102 2.11903 2.07268 2.09147 2.07526 2.09681 2.11111 2.09195 2.09333 2.09790 2.09458 2.08543 2.10318 2.09520 1.90385 2.28404 1.40700 -2.77322 -0.70223 -1.73009 0.37288 2.44387 0.00230 -3.14056 3.13953 -0.00333 3.13958 -0.00048 0.00227 -3.13779 -3.11863 0.03799 1.01603 -2.11054 -0.95497 2.20166 -3.14039 -0.00009 0.00245 -3.14043 -0.00040 3.14127 3.13964 -0.00188 -0.00042 3.14028 -3.14071 -0.00001 -0.00056 -3.14125 3.14096 0.00027 -0.00010 0.00003 0.00014 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00077 -0.00002 0.00008 0.00009 -0.00005 -0.00008 0.00002 0.00008 0.00010 0.00000 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00000 -0.00008 -0.00012 0.00020 0.00014 -0.00006 -0.00011 0.00022 0.00004 -0.00024 0.00019 0.00013 -0.00032 -0.00001 0.00001 0.00000 0.00018 -0.00012 -0.00006 -0.00006 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00008 0.00010 0.00078 0.00113 0.00072 0.00076 0.00111 0.00069 -0.00004 -0.00013 -0.00001 -0.00011 0.00004 0.00006 0.00001 0.00004 -0.00105 -0.00161 -0.00123 -0.00178 -0.00108 -0.00163 0.00000 -0.00001 0.00009 0.00008 0.00009 0.00003 0.00007 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00011 -0.00007 -0.00005 -0.00001 -0.00021 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00010 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00016 0.00025 0.00007 -0.00004 -0.00028 0.00015 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00013 0.00000 0.00013 0.00050 0.00053 0.00093 0.00060 0.00062 0.00103 -0.00007 0.00018 -0.00016 0.00009 -0.00003 -0.00013 0.00006 -0.00004 -0.00121 -0.00142 -0.00139 -0.00160 -0.00142 -0.00163 0.00015 0.00016 -0.00010 -0.00009 -0.00020 -0.00006 -0.00010 0.00004 -0.00004 0.00005 -0.00005 0.00004 0.00018 0.00010 0.00005 -0.00004 -0.00062 0.00079 0.00002 0.00012 0.00006 -0.00006 -0.00018 -0.00004 0.00007 0.00009 0.00000 -0.00001 -0.00009 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00014 0.00018 -0.00002 0.00019 -0.00004 0.00019 -0.00024 -0.00009 0.00018 0.00012 -0.00030 0.00000 -0.00003 0.00003 0.00018 -0.00010 -0.00007 -0.00008 0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00015 -0.00008 0.00023 0.00129 0.00166 0.00165 0.00136 0.00173 0.00172 -0.00011 0.00005 -0.00018 -0.00002 0.00001 -0.00007 0.00008 0.00000 -0.00226 -0.00302 -0.00262 -0.00339 -0.00250 -0.00326 0.00015 0.00014 -0.00001 -0.00001 -0.00010 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00002 0.00003 0.00007 0.00003 0.00000 -0.00004 3.45657 3.63600 2.30446 2.86331 2.67426 2.68046 2.87905 2.08902 2.08918 2.65912 2.66731 2.07197 2.67052 2.06661 2.67074 2.06858 2.06909 2.13484 2.10364 2.04469 1.98654 1.94290 1.95631 1.86069 1.85725 1.85173 2.08376 2.05870 2.14072 2.11904 2.07265 2.09150 2.07544 2.09671 2.11104 2.09187 2.09338 2.09794 2.09460 2.08539 2.10320 2.09505 1.90377 2.28428 1.40829 -2.77156 -0.70059 -1.72873 0.37461 2.44558 0.00219 -3.14051 3.13935 -0.00335 3.13959 -0.00055 0.00235 -3.13779 -3.12089 0.03497 1.01340 -2.11392 -0.95746 2.19839 -3.14025 0.00005 0.00244 -3.14044 -0.00051 3.14123 3.13962 -0.00183 -0.00044 3.14030 -3.14073 0.00001 -0.00049 -3.14122 3.14096 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000023 0.008240 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 6 11 11 5 6 7 11 12 13 8 9 14 10 15 10 16 17 1.8295 1.9237 1.2195 1.5151 1.4151 1.4185 1.5236 1.1055 1.1055 1.4071 1.4115 1.0964 1.4132 1.0936 1.4133 1.0947 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 4 11 11 12 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 122.3195 120.538 117.142 113.8211 111.3091 112.0906 106.5993 106.4264 106.1014 119.3803 117.9482 122.6715 121.4116 118.7559 119.8324 118.9039 120.1382 120.9579 119.86 119.9389 120.201 120.0107 119.4862 120.5031 120.0462 109.0824 130.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 1 1 4 4 4 4 14 14 6 6 15 15 7 7 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 12 13 11 12 13 1 8 1 8 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 80.615 -158.8937 -40.235 -99.1267 21.3646 140.0233 0.1319 -179.9409 179.8818 -0.1909 179.8847 -0.0275 0.13 -179.7821 -178.6845 2.1766 58.214 -120.9249 -54.7155 126.1456 -179.9312 -0.0052 0.1405 -179.9335 -0.023 179.9812 179.8882 -0.1075 -0.0243 179.9245 -179.9497 -0.0009 -0.0322 -179.9805 179.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.99099999999993 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.627668 0.000000 3.662511 2.596219 0.000000 2.706711 4.077226 2.906169 0.000000 3.035544 2.695132 2.454030 1.499811 0.000000 1.723889 4.849142 3.439643 1.403675 2.528844 0.000000 3.999871 4.982541 3.675334 1.403056 2.521779 2.409719 0.000000 2.688141 6.193256 4.498584 2.447648 3.821496 1.396376 2.807112 0.000000 4.499237 6.293132 4.674018 2.429947 3.806274 2.775415 1.397653 2.423417 0.000000 3.985997 6.809912 5.022205 2.814660 4.314447 2.406881 2.426835 1.397709 1.399208 0.000000 3.427262 1.804788 1.185568 2.490837 1.497902 3.259828 3.419630 4.521815 4.630687 5.082102 0.000000 4.095263 2.860765 3.145405 2.169433 1.117728 3.426293 2.659447 4.593560 4.040781 4.830775 2.143686 0.000000 2.722520 2.823482 3.183975 2.166527 1.121088 2.749128 3.350859 4.102244 4.521057 4.821833 2.152726 1.756115 0.000000 4.869859 4.890092 3.895138 2.164048 2.732293 3.402911 1.089955 3.897003 2.156531 3.411245 3.549201 2.436420 3.659053 0.000000 2.831226 6.910880 5.198606 3.432390 4.691389 2.163128 3.897839 1.090767 3.416320 2.167871 5.293799 5.546171 4.816518 4.987738 0.000000 5.589318 7.079908 5.474872 3.415128 4.677485 3.865510 2.157113 3.410016 1.090100 2.160047 5.467517 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97447 1.00959 1.08768 0.92798 1.79896 1.78781 1.80224 0.22709 0.22792 0.22736 0.88089 0.74019 0.91687 0.84742 0.61959 0.95105 0.74384 1.22400 0.97454 1.01080 1.08790 0.91510 1.78738 1.79966 1.80116 0.22839 0.22797 0.22713 0.72802 0.87889 0.90608 0.63049 0.95111 0.91919 1.13251 0.85911 0.98679 0.82156 1.28877 0.98937 1.11537 0.37592 0.31873 0.16162 1.17432 0.81396 0.75388 0.32753 0.88892 0.91199 0.81162 -0.12536 -0.28338 0.12800 1.17420 0.81413 0.72095 0.71147 0.87000 0.95397 0.88626 0.06224 0.28749 0.14197 1.17436 0.81382 0.74809 0.67586 0.92108 0.82379 0.85750 0.08801 -0.00538 0.24554 1.17438 0.81403 0.75548 0.53250 0.91845 0.92363 0.78258 0.09767 0.15038 0.23935 1.17436 0.81405 0.75413 0.50547 0.89605 0.94426 0.78927 0.01074 0.12116 0.21098 1.17438 0.81414 0.75617 0.50716 0.91157 0.93545 0.77646 0.03591 0.11130 0.20668 1.17440 0.81414 0.75730 0.52262 0.93417 0.90964 0.77424 0.15055 -0.03749 0.21944 1.17469 0.81383 0.80197 0.45351 0.84733 0.70555 0.90968 0.06690 0.18720 0.08262 0.49854 0.21879 0.49307 0.21497 0.51796 0.23791 0.51329 0.22907 0.51748 0.24528 0.51705 0.24293 -3.0972 1.3352 2.1093 3.9780 -78.6484 -73.0788 -80.6576 -0.2349 6.1482 2.2502 -1.1868 4.3828 -3.1960 -0.2349 6.1482 2.2502 -138.9239 60.4101 -1.8238 -30.6471 16.9619 -6.6562 -25.0161 14.2691 -1.0899 -0.7846 -2326.9962 -746.1703 -239.6807 18.4451 3.8029 16.0325 -9.8390 -23.9955 -20.7460 -483.2678 -443.8025 -168.4511 -0.5493 -7.9366 13.0089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.852550 0.000000 3.779250 2.745304 0.000000 2.808878 4.231632 2.970199 0.000000 3.138444 2.817509 2.497967 1.515135 0.000000 1.829467 5.045106 3.517044 1.415125 2.567267 0.000000 4.113322 5.131473 3.746646 1.418468 2.547885 2.417869 0.000000 2.782053 6.400384 4.584410 2.476349 3.870967 1.407096 2.822883 0.000000 4.629474 6.468322 4.760651 2.468053 3.853260 2.800219 1.411480 2.447966 0.000000 4.102377 7.011322 5.114006 2.854454 4.369538 2.428872 2.444595 1.413226 1.413290 0.000000 3.554421 1.923672 1.219456 2.545934 1.523623 3.341336 3.479238 4.613294 4.711771 5.175864 0.000000 4.194162 2.913937 3.151576 2.176026 1.105484 3.454890 2.677067 4.634419 4.076403 4.875977 2.122705 0.000000 2.800936 2.877373 3.172867 2.185778 1.105510 2.798498 3.389841 4.169316 4.588835 4.898979 2.120426 1.766955 0.000000 4.978537 4.994693 3.951832 2.170403 2.737467 3.412718 1.096442 3.919323 2.175825 3.437610 3.582759 2.431075 3.675173 0.000000 2.892349 7.123043 5.281827 3.459122 4.739602 2.172799 3.916359 1.093585 3.445165 2.187042 5.385372 5.587194 4.881439 5.012792 0.000000 5.724124 7.241768 5.560036 3.454881 4.722710 3.894855 2.175491 3.441106 1.094651 2.179931 5.543981 4.760782 5.518841 2.503237 4.353876 0.000000 4.954415 8.091190 6.092598 3.949356 5.464451 3.420917 3.440422 2.172398 2.183378 1.094916 6.237010 5.951088 5.973911 4.346878 2.514753 2.519703 0.000000 1.3747763 0.4980481 0.4025431 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= 134 134 134 134 135 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3414 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.46D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1302.86236278420 -1302.64689215088 0.215470633316 -1303.03410295558 -0.387210804690 -1303.08110584151 -0.047002885938 -1303.11275236795 -0.031646526440 -1303.11595892626 -0.003206558303 -1303.11637233419 -0.000413407931 -1303.11639846033 -0.000026126143 -1303.11640267373 -0.000004213395 -1303.11643739357 -0.000034719842 -1303.11643649755 0.000000896015 -1303.11643763769 -0.000001140135 -1303.11643770871 -0.000000071020 -1303.11643776669 -0.000000057981 -1303.11643776920 -0.000000002512 -1303.11643776925 -0.000000000047 -1303.11643776927 -0.000000000017 -1303.11643776926 0.000000000009 -1303.11643777 18 1.299346730221e+03 -4.548867747182e+03 1.211460186714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21854960e+00 5.25322985e-01 8.29848447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021928297 -0.042357065 -0.001683518 0.038427130 -0.003487431 0.014299113 -0.020990863 0.005822113 -0.068735766 0.002704654 0.003073583 0.005067686 -0.007534944 -0.000805936 0.021369393 -0.015180862 0.025444471 0.000100518 0.000635660 0.003538697 0.000726418 -0.005613070 -0.005288767 -0.002867117 -0.006123712 0.011581860 -0.000075610 -0.009632833 0.000784414 -0.002665453 0.002294491 -0.003681393 0.050454255 -0.000174393 -0.003131526 -0.007691824 0.002072181 0.005385028 -0.008580281 0.002807337 0.002641166 0.001620022 -0.000571601 -0.002221236 -0.000476700 -0.001808447 0.002923548 0.000090417 -0.003239024 -0.000221524 -0.000951553 0.068735766 0.016416466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.13001853130 -1303.13002678350 -0.000008252201 -1303.13002392743 0.000002856073 -1303.13002728727 -0.000003359837 -1303.13002738261 -0.000000095349 -1303.13002738680 -0.000000004183 -1303.13002738728 -0.000000000482 -1303.13002738735 -0.000000000075 -1303.13002738736 -0.000000000001 -1303.13002739 9 1.298625324736e+03 -4.510296747767e+03 1.192625654090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718391 -100.699020 -18.821284 -10.061398 -9.984862 -9.956294 -9.953345 -9.936279 -9.935927 -9.934485 -9.931193 -9.197374 -9.177707 -7.023003 -7.009477 -7.009135 -7.002056 -6.991373 -6.989751 -1.027205 -0.830758 -0.777311 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22.502027 22.543909 22.597777 22.634162 22.641847 22.752036 41.458016 217.583718 217.734661 137.016855 137.016959 29.115906 15.957393 15.955574 15.954916 15.955180 15.954625 15.955074 15.956084 15.955881 21.398182 21.398331 20.479356 20.497494 20.497425 20.481120 20.495871 20.497552 2.735830 1.833520 2.374258 2.265776 2.097826 1.895928 1.881512 1.502403 1.694895 1.827101 1.311087 1.220266 1.632149 1.790837 1.521330 1.724434 1.584782 1.731600 1.499507 1.311327 1.519157 1.562343 1.764124 2.369787 2.354331 2.326378 2.476378 1.309136 1.654883 2.166565 1.765124 1.494557 2.571836 2.688009 1.662778 1.394203 1.393297 1.229691 1.217020 1.358963 1.339822 1.365139 1.290421 1.233498 1.178061 1.063566 1.246828 1.216723 1.296410 1.420247 1.822751 2.021206 1.810168 1.455161 1.847026 1.360273 1.701803 2.118448 1.695494 1.819169 1.807261 1.701266 2.214096 2.195019 2.193968 1.914368 2.058857 2.475430 2.766674 2.818026 1.933647 2.810461 2.654311 2.534664 2.809731 3.111986 3.068919 2.987717 2.811089 3.122080 2.860443 2.766886 2.680317 2.784938 2.833497 2.932995 2.986547 2.970983 3.129020 3.039080 3.155342 3.339649 2.753065 2.781153 3.055985 2.910251 2.816922 2.873908 3.006676 5.030273 16.518691 16.518895 16.568437 16.535540 16.557975 16.522283 34.789000 34.878101 57.409613 57.400760 57.407443 57.406462 57.399616 57.395656 57.387494 57.382975 105.846234 561.778799 561.963903 1.298625324736D+03 PT621.500S 2017-10-16T21:13:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H 0.005017 -0.041672 -0.049750 0.598514 -0.622667 -0.342675 -0.388454 -0.220464 -0.229215 -0.219007 -0.043279 0.282668 0.291960 0.244123 0.257648 0.237232 0.240021 0.00000 -9.95629 -9.95335 -9.93628 -9.93593 -9.93448 -9.93119 -9.19737 -9.17771 -7.02300 -7.00948 -7.00914 -7.00206 -6.99137 -6.98975 -1.02721 -0.83076 -0.77731 -0.76948 -0.73829 -0.69033 -0.67074 -0.57710 -0.56264 -0.51219 -0.47960 -0.46027 -0.45047 -0.43373 -0.41804 -0.41479 -0.40072 -0.38861 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-0.00081 -0.04485 0.08614 0.00872 0.08275 0.00780 -0.00261 -0.06877 0.05719 0.02564 0.05282 0.00764 -0.01371 0.04020 -0.03744 -0.09937 0.08017 0.06226 0.13721 0.02161 0.07553 -0.02323 -0.04709 -0.04253 0.00095 -0.03287 -0.04110 0.00209 0.00054 -0.04169 -0.00842 -0.01862 -0.05750 -0.05623 -0.05532 0.25120 0.06456 -0.05965 0.14851 -0.13482 0.50299 -0.66216 0.13516 -0.90903 -0.38871 -0.18020 -0.79728 0.08061 -0.00019 -0.00245 -0.00271 0.00368 -0.00515 -0.00578 0.00574 0.00405 0.01966 -0.00634 0.01204 0.00649 0.00561 -0.00022 -0.00139 0.01337 0.00044 0.00115 0.00094 0.00007 -0.00001 0.00008 -0.00029 -0.00012 0.00070 -0.00093 0.00236 -0.00012 0.00168 0.00208 0.00217 -0.00033 -0.00036 -0.00004 0.00013 0.00010 0.00003 0.00016 -0.00184 0.00063 0.00846 0.00290 -0.00023 -0.00592 -0.00632 0.00358 -0.00093 -0.00813 -0.06430 0.00498 0.04855 -0.05844 0.00920 -0.04734 0.00804 0.11047 -0.00829 -0.02879 -0.15620 -0.00373 -0.00094 0.04599 0.00701 -0.02308 0.00543 -0.00111 0.00019 -0.00477 -0.00717 0.00055 -0.06849 -0.10478 -0.00740 -0.31298 0.80395 0.19518 -0.45193 -0.07287 0.58407 0.08559 0.26875 -0.62699 -0.70359 -0.64951 -0.19064 -0.48053 -0.04411 -0.18520 0.31926 -0.01485 -0.16403 -0.21790 0.64403 -0.26582 2.74538 0.41632 0.02539 -0.84600 0.59447 0.13695 0.19299 -0.16896 -0.21397 0.51737 0.24710 0.02098 1.03754 0.54961 2.74674 2.44167 -0.05827 -0.29788 0.12260 -0.64910 -0.15161 -0.27353 -0.80768 0.03060 0.14699 -0.05129 -0.56226 0.08530 -0.23023 0.47248 -0.06995 -0.74908 -0.45492 -0.84242 -0.53860 0.81120 -1.01815 1.31114 -0.71893 3.33547 1.42912 0.53696 2.53330 -0.28616 0.00980 -0.00779 0.04608 -0.04778 -0.01434 -0.01741 -0.00877 -0.14236 -0.07873 0.05090 -0.10271 -0.06760 -0.02989 0.01752 0.07685 -0.03309 -0.00576 -0.00204 -0.03167 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97479 1.00999 1.08895 0.93214 1.79871 1.78633 1.80237 0.22752 0.22857 0.22768 0.87275 0.71449 0.91459 0.87804 0.65208 0.97032 0.74386 1.22399 0.97472 1.01125 1.08734 0.92373 1.78654 1.79989 1.80040 0.22917 0.22834 0.22767 0.70886 0.87741 0.89083 0.67742 0.97195 0.93323 1.13260 0.85903 0.99188 0.84176 1.26406 0.99284 1.10039 0.37913 0.33459 0.17487 1.17436 0.81400 0.75361 0.35897 0.88156 0.90331 0.80900 -0.11736 -0.29878 0.14099 1.17423 0.81412 0.72563 0.70566 0.85591 0.96446 0.88047 0.04968 0.28520 0.13892 1.17450 0.81383 0.74526 0.72145 0.90318 0.78233 0.84431 0.07499 -0.00623 0.23629 1.17441 0.81405 0.75544 0.54711 0.91253 0.91538 0.77917 0.09367 0.14365 0.24126 1.17438 0.81408 0.75534 0.51840 0.88970 0.94081 0.78490 0.00955 0.11583 0.21424 1.17441 0.81416 0.75641 0.51809 0.90392 0.93176 0.77158 0.03835 0.10930 0.20815 1.17443 0.81416 0.75770 0.53491 0.93003 0.90052 0.76972 0.15009 -0.03372 0.22157 1.17490 0.81379 0.80323 0.50250 0.80987 0.66988 0.88648 0.07933 0.18509 0.07074 0.50278 0.21707 0.49836 0.20473 0.51470 0.24577 0.51081 0.22923 0.51451 0.24793 0.51420 0.24589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H -0.047152 -0.096590 -0.071157 0.580337 -0.594277 -0.289911 -0.376672 -0.217242 -0.226129 -0.219413 0.004205 0.280151 0.296902 0.239525 0.259956 0.237559 0.239907 0.00000 -1.49939330e+00 6.61988837e-01 7.76295038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8111 1.6826 1.9731 4.6096 -80.2146 -73.6870 -81.0351 -0.5870 6.0084 2.2745 -1.9024 4.6252 -2.7229 -0.5870 6.0084 2.2745 -158.3317 64.8216 -4.9438 -33.1673 17.3611 -8.9463 -26.7354 15.3817 -1.8306 -1.1532 -2496.2503 -794.1789 -247.7849 7.9591 -8.3125 6.5297 -9.8923 -36.4912 -21.6485 -512.5229 -469.0255 -178.1569 -0.7583 -11.6573 10.7870 0 -1303.1300274 9.114E-9 4.359E-5 -1.4143734,3.4387507,-2.0243772,-0.436383,4.4670647,1.6910573 C01 [X(C8H6Cl2O1)] -1.4993933 0.6619888 0.776295 @ -0.000055245 0.000090750 0.000003776 0.000030929 -0.000012236 -0.000001914 -0.000009170 -0.000037473 -0.000147231 -0.000048365 0.000026949 -0.000020044 -0.000008239 0.000023460 0.000020910 0.000074589 -0.000132618 0.000009491 0.000016302 -0.000012406 -0.000012521 -0.000019385 0.000069289 0.000007317 -0.000001900 0.000010610 0.000003298 0.000021047 -0.000015968 -0.000000889 -0.000026905 0.000042602 0.000150003 0.000013384 -0.000016381 0.000002687 -0.000000587 -0.000031626 -0.000013507 0.000008714 -0.000005604 -0.000001186 -0.000006973 0.000000231 0.000002038 0.000009194 -0.000000221 -0.000001751 0.000002610 0.000000642 -0.000000477 182.99099999999993 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182669 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99099999999993 0 1 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23847.inp" -scrdir="/scratch/" chk=000182669-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000044 0.044767 0.011267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.030517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.9157568897 138 312 138 48 48 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.852550 0.000000 3.779250 2.745304 0.000000 2.808878 4.231632 2.970199 0.000000 3.138443 2.817510 2.497967 1.515135 0.000000 1.829466 5.045106 3.517045 1.415126 2.567268 0.000000 4.113322 5.131474 3.746646 1.418468 2.547885 2.417869 0.000000 2.782053 6.400385 4.584410 2.476349 3.870967 1.407096 2.822882 0.000000 4.629474 6.468322 4.760651 2.468053 3.853260 2.800219 1.411479 2.447966 0.000000 4.102377 7.011322 5.114006 2.854454 4.369538 2.428872 2.444595 1.413225 1.413290 0.000000 3.554420 1.923672 1.219455 2.545934 1.523623 3.341336 3.479239 4.613294 4.711770 5.175863 0.000000 4.194161 2.913937 3.151576 2.176025 1.105484 3.454890 2.677067 4.634419 4.076403 4.875977 2.122705 0.000000 2.800936 2.877374 3.172867 2.185778 1.105510 2.798498 3.389841 4.169316 4.588835 4.898979 2.120427 1.766955 0.000000 4.978537 4.994693 3.951832 2.170403 2.737467 3.412719 1.096442 3.919323 2.175825 3.437610 3.582759 2.431075 3.675173 0.000000 2.892348 7.123043 5.281827 3.459122 4.739601 2.172798 3.916358 1.093585 3.445165 2.187041 5.385372 5.587194 4.881438 5.012791 0.000000 5.724123 7.241769 5.560036 3.454881 4.722710 3.894855 2.175491 3.441106 1.094651 2.179931 5.543981 4.760783 5.518841 2.503237 4.353876 0.000000 4.954414 8.091190 6.092599 3.949356 5.464451 3.420917 3.440421 2.172398 2.183378 1.094916 6.237010 5.951088 5.973911 4.346877 2.514753 2.519702 0.000000 C8H6Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s4;s6;s7;s8s9;s2s3s5;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.3747765 0.4980480 0.4025431 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= 3741 NPrTT= 18392 LenC2= 3414 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.46D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1302.89466698945 -1302.59212566909 0.302541320361 -1303.03879661482 -0.446670945723 -1303.09115318203 -0.052356567214 -1303.12494819503 -0.033795013003 -1303.12923872803 -0.004290532993 -1303.13000897624 -0.000770248218 -1303.13004163951 -0.000032663268 -1303.13004920368 -0.000007564165 -1303.13005083575 -0.000001632070 -1303.13002840771 0.000022428035 -1303.13002806068 0.000000347030 -1303.13002844425 -0.000000383572 -1303.13002863242 -0.000000188163 -1303.13002867537 -0.000000042955 -1303.13002867614 -0.000000000766 -1303.13002867620 -0.000000000059 -1303.13002867623 -0.000000000033 -1303.13002868 18 1.298625343050e+03 -4.510296787598e+03 1.192625658981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.00D-15 1.85D-09 XBig12= 2.66D+02 8.34D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.00D-15 1.85D-09 XBig12= 6.32D+01 1.59D+00. 51 vectors produced by pass 2 Test12= 8.00D-15 1.85D-09 XBig12= 3.64D-01 9.34D-02. 51 vectors produced by pass 3 Test12= 8.00D-15 1.85D-09 XBig12= 5.34D-04 3.67D-03. 43 vectors produced by pass 4 Test12= 8.00D-15 1.85D-09 XBig12= 2.22D-07 5.43D-05. 10 vectors produced by pass 5 Test12= 8.00D-15 1.85D-09 XBig12= 2.26D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.85D-09 XBig12= 3.09D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.970 10.751 105.558 -17.020 3.891 61.816 259.387 22.756 209.898 -55.892 10.061 120.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.700S 2017-10-16T21:16:05.000+02:00 -100.71839 -100.69902 -18.82128 -10.06140 -9.98486 -9.95629 -9.95335 -9.93628 -9.93593 -9.93449 -9.93119 -9.19737 -9.17770 -7.02300 -7.00948 -7.00914 -7.00205 -6.99137 -6.98975 -1.02720 -0.83076 -0.77731 -0.76948 -0.73829 -0.69033 -0.67074 -0.57710 -0.56264 -0.51219 -0.47960 -0.46027 -0.45047 -0.43373 -0.41804 -0.41479 -0.40072 -0.38861 -0.36672 -0.35924 -0.34041 -0.33353 -0.30493 -0.28472 -0.27772 -0.27643 -0.26416 -0.25146 -0.23749 -0.09593 -0.07332 -0.06312 -0.03752 -0.02685 0.06758 0.08437 0.09889 0.11310 0.11742 0.13478 0.13641 0.14331 0.15354 0.18634 0.19746 0.21474 0.23444 0.24850 0.26056 0.27349 0.28816 0.30655 0.31753 0.31975 0.33332 0.33951 0.34617 0.35848 0.36990 0.38542 0.39408 0.40163 0.41149 0.43919 0.45177 0.46903 0.48365 0.50681 0.51650 0.52378 0.58658 0.58853 0.60076 0.61048 0.64294 0.65633 0.67303 0.68904 0.72663 0.73211 0.73562 0.78209 0.78525 0.80829 0.82280 0.88355 0.89353 0.91386 0.95882 0.99077 1.00938 1.06026 1.08147 1.09918 1.13861 1.18125 1.25482 1.34324 1.43672 1.58713 5.86979 5.88059 5.89784 5.89987 5.91134 5.92248 8.70183 8.82854 22.25470 22.39128 22.50203 22.54390 22.59778 22.63416 22.64185 22.75203 41.45802 217.58372 217.73466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H -0.047148 -0.096598 -0.071168 0.580253 -0.594280 -0.289868 -0.376625 -0.217201 -0.226174 -0.219399 0.004247 0.280152 0.296893 0.239509 0.259928 0.237582 0.239895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O C C C C C C C C -0.047148 -0.096598 -0.071168 0.580253 -0.017235 -0.289868 -0.137116 0.042728 0.011408 0.020496 0.004247 0.00000 -1.46155169e+00 -7.35691769e-01 -7.82024574e-01 1.42970196e+02 1.07508608e+01 1.05557987e+02 -1.70204447e+01 3.89107395e+00 6.18162137e+01 -8.7399 -6.2182 0.0017 0.0020 0.0024 5.5145 29.7396 40.3355 76.5331 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 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 29.5269 40.2965 76.5282 151.8656 209.8157 249.9605 268.6889 354.4282 388.5747 410.9188 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