Gaussian 09 GINC-KIMIK2077 CBGUSER 000076018 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.96159999999998 0 1 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27154.inp" -scrdir="/scratch/" chk=000076018.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076018 1 2 3 4 5 6 7 8 9 10 11 35 35 16 14 14 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 1 1 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 1 2 3 4 4 4 5 6 6 6 8 7 9 8 5 7 11 9 7 8 10 9 1.7161 1.7069 1.22 1.3539 1.367 1.0142 1.2953 1.3334 1.4743 1.0809 1.5082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 7 7 8 1 1 4 3 3 6 2 2 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 7 11 11 9 8 10 10 4 6 6 6 9 9 5 8 8 125.1373 118.0704 116.7923 115.6943 114.1447 125.1995 120.6557 113.401 122.0906 124.5084 122.645 120.5577 116.7974 119.4633 116.8188 123.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 11 11 4 4 8 8 10 10 7 7 10 10 3 3 6 6 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 5 5 7 7 7 7 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 1 6 1 6 2 8 1 4 1 4 3 9 3 9 2 5 2 5 0.0456 -179.9958 179.9861 -0.0082 0.0269 -179.9673 -179.9867 -0.0374 179.9719 -0.0343 0.0063 -180.0 -179.9157 0.0382 0.0517 -179.9944 -0.0975 179.9519 179.9475 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 2014 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00873 0.01218 0.01440 0.01989 0.02058 0.02355 0.02362 0.02646 0.13892 0.16135 0.18664 0.23675 0.23988 0.25000 0.25017 0.25164 0.29699 0.32201 0.34240 0.35664 0.36291 0.45271 0.49346 0.51416 0.58269 0.67857 0.94014 RFO step: Lambda=-1.30438337D-05 EMin= 8.73152360D-03 1 2 3 0.00125985 0.00000206 0.00000000 0.00000164 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.42312 3.38995 2.39248 2.60359 2.61357 1.92878 2.50226 2.59884 2.78022 2.06284 2.83594 2.14544 2.00357 2.13418 2.04201 2.10131 2.12205 2.05982 1.99777 2.16587 2.11955 2.17063 2.16245 1.95010 2.02707 2.04816 2.20796 -0.00004 -3.14154 -3.14149 0.00010 0.00001 -3.14159 -3.14129 -0.00022 -3.14151 0.00010 0.00000 -3.14158 -3.14138 -0.00030 0.00029 3.14137 -0.00065 3.14147 3.14145 0.00039 -0.00019 0.00066 -0.00083 0.00082 -0.00068 -0.00012 -0.00071 -0.00056 0.00040 -0.00023 -0.00021 0.00004 -0.00003 -0.00001 -0.00059 -0.00069 0.00024 0.00045 -0.00018 -0.00046 0.00065 -0.00021 0.00004 0.00017 -0.00032 -0.00011 0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00152 0.00355 0.00022 0.00171 -0.00110 -0.00024 0.00008 -0.00055 -0.00010 -0.00005 -0.00249 -0.00106 0.00020 0.00086 -0.00030 0.00007 -0.00126 0.00118 -0.00023 -0.00046 0.00069 -0.00019 0.00043 -0.00023 -0.00131 0.00048 0.00083 -0.00001 0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00011 -0.00010 0.00004 0.00003 0.00002 0.00001 0.00003 -0.00012 0.00005 -0.00010 -0.00019 0.00002 -0.00004 0.00017 -0.00089 0.00059 -0.00088 0.00082 -0.00074 -0.00012 -0.00111 -0.00050 0.00141 -0.00063 0.00079 0.00074 -0.00068 -0.00005 -0.00252 -0.00312 0.00157 0.00155 -0.00066 -0.00177 0.00243 -0.00080 0.00014 0.00067 -0.00098 -0.00083 0.00181 0.00018 -0.00017 -0.00045 -0.00044 -0.00008 -0.00007 -0.00084 0.00092 -0.00036 -0.00037 -0.00013 -0.00014 -0.00146 0.00122 -0.00169 0.00100 0.00287 0.00109 0.00020 -0.00158 0.00062 0.00413 -0.00066 0.00253 -0.00184 -0.00036 -0.00103 -0.00105 0.00131 -0.00068 -0.00170 -0.00032 -0.00048 0.00080 -0.00282 -0.00305 0.00031 0.00274 -0.00089 -0.00223 0.00312 -0.00100 0.00056 0.00043 -0.00229 -0.00035 0.00264 0.00016 -0.00013 -0.00041 -0.00039 -0.00009 -0.00007 -0.00074 0.00081 -0.00032 -0.00034 -0.00011 -0.00013 -0.00143 0.00110 -0.00164 0.00090 0.00268 0.00111 0.00016 -0.00141 3.42374 3.39408 2.39181 2.60612 2.61173 1.92842 2.50123 2.59780 2.78153 2.06216 2.83424 2.14512 2.00309 2.13498 2.03919 2.09826 2.12236 2.06256 1.99688 2.16364 2.12267 2.16963 2.16301 1.95054 2.02478 2.04781 2.21060 0.00013 3.14151 3.14129 -0.00029 -0.00008 3.14152 3.14115 0.00059 3.14136 -0.00024 -0.00010 3.14148 3.14037 0.00080 -0.00135 -3.14092 0.00202 -3.14061 -3.14158 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000828 0.000343 0.004330 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.755155e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 4 4 5 6 6 6 8 7 9 8 5 7 11 9 7 8 10 9 1.8114 1.7939 1.266 1.3778 1.383 1.0207 1.3241 1.3752 1.4712 1.0916 1.5007 -DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 5 7 4 7 7 8 1 1 4 3 3 6 2 2 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 7 11 11 9 8 10 10 4 6 6 6 9 9 5 8 8 122.9246 114.7959 122.2795 116.9985 120.3963 121.5847 118.019 114.4637 124.095 121.4413 124.3681 123.8993 111.7326 116.1423 117.3509 126.5068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 11 5 5 11 11 4 4 8 8 10 10 7 7 10 10 3 3 6 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 5 5 7 7 7 7 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 1 6 1 6 2 8 1 4 1 4 3 9 3 9 2 5 2 -0.0021 180.0028 180.0061 0.0056 0.0008 180.0003 180.0172 -0.0129 180.005 0.0056 0.0002 180.0008 180.012 -0.0173 0.0166 -180.0127 -0.0374 -180.0071 -180.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.96159999999998 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; 0.000000 6.107123 0.000000 5.031717 2.936818 0.000000 2.584008 3.838269 3.937733 0.000000 3.897472 2.601242 3.554694 1.353905 0.000000 2.674774 4.089278 2.366874 2.389974 2.901643 0.000000 1.716109 4.408468 3.493711 1.366986 2.414972 1.333425 0.000000 3.993419 2.740637 1.219962 2.719708 2.474088 1.474251 2.357887 0.000000 4.400562 1.706941 2.373531 2.243114 1.295295 2.540220 2.702709 1.508152 0.000000 2.924412 4.965022 2.685249 3.390735 3.982490 1.080935 2.146648 2.228652 3.535425 0.000000 2.593664 4.637362 4.951529 1.014238 2.038151 3.266632 2.036476 3.732864 3.158762 4.179460 0.000000 3.1048430 0.6690822 0.5504601 -10.03816 -10.01326 -10.00630 -9.94400 -9.23812 -9.21057 -7.06368 -7.04964 -7.04943 -7.03642 -7.02280 -7.02103 -1.02670 -0.98058 -0.89650 -0.84435 -0.78108 -0.76159 -0.63951 -0.60834 -0.56845 -0.52318 -0.46260 -0.45771 -0.44756 -0.41606 -0.38750 -0.37139 -0.36686 -0.33148 -0.32383 -0.29469 -0.28933 -0.27473 -0.23226 -0.21361 -0.10005 -0.07768 -0.02968 -0.00279 0.04803 0.04987 0.11238 0.12059 0.14911 0.16100 0.20565 0.23399 0.23823 0.27154 0.29547 0.30561 0.32217 0.32679 0.32965 0.36045 0.38466 0.39911 0.41737 0.44700 0.47920 0.48297 0.50166 0.53575 0.55426 0.57115 0.59922 0.63078 0.63505 0.65685 0.67188 0.67638 0.69693 0.75522 0.76210 0.77768 0.79880 0.81528 0.87252 0.92901 0.94449 0.99679 1.08738 1.12955 1.24454 1.32066 1.41641 1.67057 5.82339 5.84566 5.85399 5.85744 5.88103 5.88508 8.73443 8.88984 22.24131 22.44552 22.53475 22.66533 31.37151 31.47326 41.54979 217.63745 217.81534 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75693 -100.72999 -18.75340 -14.12337 -14.08907 -10.03816 -10.01326 -10.00630 -9.94400 -9.23812 -9.21057 -7.06368 -7.04964 -7.04943 -7.03642 -7.02280 -7.02103 -1.02670 -0.98058 -0.89650 -0.84435 -0.78108 -0.76159 -0.63951 -0.60834 -0.56845 -0.52318 -0.46260 -0.45771 -0.44756 -0.41606 -0.38750 -0.37139 -0.36686 -0.33148 -0.32383 -0.29469 -0.28933 -0.27473 -0.23226 -0.21361 -0.10005 -0.07768 -0.02968 -0.00279 0.04803 0.04987 0.11238 0.12059 0.14911 0.16100 0.20565 0.23399 0.23823 0.27154 0.29547 0.30561 0.32217 0.32679 0.32965 0.36045 0.38466 0.39911 0.41737 0.44700 0.47920 0.48297 0.50166 0.53575 0.55426 0.57115 0.59922 0.63078 0.63505 0.65685 0.67188 0.67638 0.69693 0.75522 0.76210 0.77768 0.79880 0.81528 0.87252 0.92901 0.94449 0.99679 1.08738 1.12955 1.24454 1.32066 1.41641 1.67057 5.82339 5.84566 5.85399 5.85744 5.88103 5.88508 8.73443 8.88984 22.24131 22.44552 22.53475 22.66533 31.37151 31.47326 41.54979 217.63745 217.81534 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00008 -0.00160 0.00000 0.00010 0.00000 0.00000 0.00000 0.00316 -0.00088 0.01892 0.01774 -0.01511 -0.01419 -0.00464 -0.00832 -0.00589 -0.00767 -0.00001 -0.00949 0.00042 0.00168 0.00000 0.00076 0.00000 -0.00046 0.00000 0.00014 0.00002 0.00000 0.00000 -0.00114 0.00000 0.00000 -0.01038 0.00180 -0.00558 0.00007 0.00079 -0.00735 -0.00428 -0.00019 0.00109 -0.00001 0.00174 -0.00070 -0.00673 0.00001 -0.00470 -0.00005 0.00001 -0.00378 0.00001 0.00827 -0.00627 -0.00386 0.00002 -0.00486 0.00347 -0.00105 -0.00384 0.00531 0.00000 0.00387 0.00000 -0.00011 0.00000 -0.00232 0.00094 -0.00444 0.00294 0.00001 0.00388 0.00703 -0.00645 0.00276 0.01130 -0.00366 0.02004 0.01193 0.00075 0.00701 -0.00764 0.00101 0.00000 -0.00118 0.00000 0.00412 0.00025 0.00066 0.08322 -0.07302 -0.00084 0.00016 0.00006 -0.00014 -0.00051 0.00030 -0.00008 -1.12362 1.01774 0.67118 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32928 -0.00021 -0.00456 0.00000 0.00030 0.00000 0.00000 0.00000 0.00943 -0.00263 0.05678 0.05329 -0.04545 -0.04272 -0.01399 -0.02511 -0.01776 -0.02321 -0.00003 -0.02876 0.00129 0.00518 0.00000 0.00228 0.00000 -0.00135 0.00000 0.00045 0.00009 0.00000 0.00000 -0.00349 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-0.39770 -0.23044 0.09183 0.00021 -0.33106 -0.00267 -0.47228 -0.00203 0.67477 -0.61845 -1.27384 0.98363 0.00332 -2.19602 0.55920 -1.39504 -0.42898 0.50848 0.05152 0.28451 -0.39898 -0.53197 0.35576 -0.63878 -0.12261 0.00011 -0.07344 -0.00003 -0.06666 -0.00224 0.03565 -0.21497 0.03515 -0.03728 0.04967 0.00756 -0.04735 -0.00293 -0.03494 -0.00839 -0.04525 0.00775 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S 0.74383 1.22401 0.97465 1.00955 1.09632 0.91288 1.78251 1.80346 1.80265 0.22816 0.22664 0.22725 0.67507 0.93916 0.92302 0.49477 0.94756 0.95003 0.74384 1.22401 0.97474 1.00943 1.10274 0.89391 1.78263 1.80392 1.80163 0.22817 0.22638 0.22731 0.67614 0.94812 0.91010 0.48750 0.92067 0.92982 1.13246 0.85920 0.97532 0.83848 1.22098 1.18995 0.98837 0.32689 0.30062 0.35003 1.15910 0.83117 0.83171 0.69857 0.93728 0.99640 1.18794 0.14907 0.17459 0.42209 1.15983 0.83019 0.90060 0.73447 0.83132 1.17597 0.88714 -0.08984 0.19443 0.25568 1.17428 0.81413 0.75237 0.47575 0.89701 0.94780 0.81502 0.01163 0.11542 0.22483 1.17436 0.81406 0.77267 0.45962 0.82817 0.91375 0.86081 -0.07985 0.01880 0.23275 1.17447 0.81404 0.78925 0.25935 0.90628 0.87964 0.75146 0.01528 -0.01831 0.16762 1.17432 0.81402 0.76363 0.62598 0.83909 0.91468 0.84021 -0.01497 0.19377 0.24424 0.50544 0.19340 0.48874 0.15241 4.2381 2.1567 -0.0018 4.7553 -66.1121 -66.8991 -64.2750 -1.2081 0.0034 0.0048 -0.3500 -1.1370 1.4871 -1.2081 0.0034 0.0048 -4.7085 -7.5023 0.0114 21.9162 9.9601 -0.0041 -5.9174 -4.8193 -0.0069 -0.0016 -1650.8345 -464.3152 -64.7318 40.3357 -0.0046 48.0512 0.0298 -0.0328 -0.0017 -357.2155 -296.0238 -88.3687 0.0107 -0.0033 18.8507 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; 0.000000 6.321305 0.000000 5.244457 3.079178 0.000000 2.696119 3.944831 4.107893 0.000000 4.021916 2.657921 3.666262 1.377760 0.000000 2.822330 4.122685 2.422878 2.405909 2.849314 0.000000 1.811435 4.524298 3.644589 1.383040 2.425372 1.375249 0.000000 4.182886 2.818489 1.266044 2.842480 2.523862 1.471230 2.470490 0.000000 4.531327 1.793885 2.444252 2.303901 1.324140 2.460024 2.730672 1.500714 0.000000 3.016790 5.012303 2.699948 3.401772 3.940920 1.091610 2.157660 2.205679 3.465388 0.000000 2.791193 4.687204 5.127199 1.020666 2.029653 3.338405 2.112419 3.862353 3.198475 4.257154 0.000000 2.9182054 0.6271363 0.5162020 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= 105 106 106 106 106 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 2005 LenP2D= 7038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 104 104 104 104 104 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1257.62202868967 -1256.73685319462 0.885175495047 -1257.43890634010 -0.702053145474 -1257.79795123933 -0.359044899239 -1257.79974978412 -0.001798544782 -1257.81890100496 -0.019151220842 -1257.82050880187 -0.001607796914 -1257.82086260082 -0.000353798952 -1257.82086930153 -0.000006700710 -1257.82087172972 -0.000002428184 -1257.82092782225 -0.000056092528 -1257.82092775380 0.000000068449 -1257.82092763739 0.000000116408 -1257.82092797038 -0.000000332985 -1257.82092805556 -0.000000085186 -1257.82092805814 -0.000000002583 -1257.82092805816 -0.000000000018 -1257.82092805821 -0.000000000045 -1257.82092805820 0.000000000002 -1257.82092806 19 1.254613734312e+03 -4.104090428219e+03 1.027367999340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66738802e+00 8.48498299e-01 -7.19291603e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 8 7 7 6 6 6 6 1 1 0.049731367 0.000319975 0.000006939 -0.038705796 0.008452926 0.000005076 -0.047665708 -0.053997922 0.000003475 0.014492360 0.008014023 -0.000010766 0.004087774 0.028886084 0.000036863 -0.037517149 -0.004247684 -0.000008167 0.002900921 0.011411317 -0.000016285 0.028612657 0.023487885 0.000065736 0.026120613 -0.028238437 -0.000090105 0.000790615 -0.004937351 -0.000000849 -0.002847655 0.010849187 0.000008083 0.053997922 0.021263976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.83926145267 -1257.83930870266 -0.000047249985 -1257.83927747466 0.000031227996 -1257.83931760347 -0.000040128807 -1257.83932019772 -0.000002594254 -1257.83932041874 -0.000000221017 -1257.83932044654 -0.000000027799 -1257.83932044876 -0.000000002221 -1257.83932044888 -0.000000000122 -1257.83932044888 0.000000000005 -1257.83932044888 0.000000000000 -1257.83932045 11 1.253823523561e+03 -4.071292987384e+03 1.011467345475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 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 O O O O O O O O O O O O O O O O O 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 -100.759588 -100.727354 -18.761426 -14.134657 -14.099167 -10.053788 -10.025910 -10.016451 -9.956612 -9.238269 -9.206048 -7.064572 -7.049921 -7.049781 -7.032394 -7.018358 -7.016839 -1.017677 -0.958449 -0.874436 -0.825451 -0.771537 -0.760597 -0.637093 -0.625519 -0.567492 -0.519144 -0.455859 -0.454660 -0.441981 -0.405051 -0.377386 -0.374780 -0.359493 -0.329463 -0.318005 -0.298640 -0.286625 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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 H 1S 2S 11 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S 0.74386 1.22397 0.97510 1.00968 1.10024 0.91423 1.78068 1.80336 1.80279 0.22886 0.22696 0.22748 0.64421 0.93420 0.92192 0.52966 0.95873 0.96156 0.74386 1.22398 0.97501 1.00981 1.10232 0.90417 1.78175 1.80328 1.80182 0.22872 0.22678 0.22760 0.65844 0.93588 0.90899 0.52987 0.93064 0.94773 1.13257 0.85911 0.98065 0.86136 1.20281 1.15891 0.99529 0.34378 0.30861 0.36072 1.15917 0.83114 0.83424 0.71647 0.92153 0.99830 1.17194 0.13923 0.17655 0.42197 1.15994 0.83009 0.90692 0.76059 0.81728 1.15443 0.88463 -0.07380 0.20327 0.26586 1.17435 0.81415 0.75542 0.49798 0.88929 0.94157 0.80096 -0.02695 0.12011 0.23729 1.17453 0.81410 0.76455 0.54056 0.79587 0.87889 0.84226 -0.07647 0.03192 0.23214 1.17452 0.81408 0.78825 0.24951 0.89504 0.86876 0.74808 0.01361 -0.02727 0.17559 1.17449 0.81400 0.76191 0.65797 0.80430 0.89912 0.81778 -0.00509 0.17181 0.24560 0.50201 0.20792 0.48386 0.14991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O N N C C C C H H 0.012509 0.059353 -0.203810 -0.370546 0.090778 -0.204174 0.001657 0.299827 -0.341892 0.290069 0.366230 0.00000 1.77431316e+00 9.78887374e-01 -8.28906224e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5099 2.4881 0.0000 5.1507 -67.3078 -66.8441 -64.8872 -0.8672 0.0003 -0.0006 -0.9614 -0.4978 1.4592 -0.8672 0.0003 -0.0006 -4.3717 -1.5351 0.0135 22.9851 11.4245 0.0049 -6.6780 -4.4283 0.0049 0.0047 -1761.3134 -485.6065 -65.8539 40.2697 0.0234 51.5260 -0.0357 0.0202 -0.0350 -381.0660 -316.6918 -92.6154 -0.0133 0.0047 19.6597 0 -1257.8393204 6.591E-9 6.793E-4 -0.7147801,-0.3700893,1.0848693,-0.6447244,0.0002192,-0.0004303 C01 [X(C4H2Cl2N2O1)] 1.7743132 0.9788874 -0.0000083 @ -0.000193241 -0.000051412 0.000001019 -0.000634478 0.000175470 0.000011663 0.000634017 0.000545651 -0.000024739 0.001361258 -0.000830637 0.000006247 -0.001629019 0.000176365 0.000004403 0.001306180 -0.000855509 -0.000018331 -0.001303651 0.000621383 -0.000002732 -0.001150384 0.000192577 0.000071516 0.001683092 -0.000145608 -0.000049462 0.000023117 0.000254228 0.000000197 -0.000096889 -0.000082508 0.000000218 162.96159999999998 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000076018 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H2Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.96159999999998 0 1 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27482.inp" -scrdir="/scratch/" chk=000076018-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 000076018 1 2 3 4 5 6 7 8 9 10 11 35 35 16 14 14 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 1 1 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| 0.001588 0.000662 0.006145 0.001941 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.198789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.1627842909 110 248 110 41 41 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; 0.000000 6.321305 0.000000 5.244457 3.079178 0.000000 2.696119 3.944831 4.107892 0.000000 4.021916 2.657922 3.666262 1.377759 0.000000 2.822330 4.122686 2.422879 2.405908 2.849314 0.000000 1.811435 4.524298 3.644589 1.383041 2.425372 1.375248 0.000000 4.182885 2.818490 1.266045 2.842480 2.523862 1.471230 2.470490 0.000000 4.531326 1.793885 2.444253 2.303900 1.324141 2.460024 2.730672 1.500714 0.000000 3.016790 5.012303 2.699948 3.401772 3.940920 1.091610 2.157659 2.205679 3.465387 0.000000 2.791193 4.687205 5.127200 1.020666 2.029653 3.338405 2.112419 3.862353 3.198475 4.257155 0.000000 C4H2Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:6,8,7,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:11ClClO1NN2C3C3C3C3HH/rB:;;;s4;;s1s4s6;s3s6;s2s5s8;s6;s4;/rC:;;;;;;;;;;; 2.9182047 0.6271363 0.5162020 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= 2211 NPrTT= 10924 LenC2= 2005 LenP2D= 7038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 104 104 104 104 104 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1257.63602707055 -1256.57629401434 1.059733056207 -1257.40800329516 -0.831709280817 -1257.81886226287 -0.410858967715 -1257.81008784218 0.008774420698 -1257.79243937513 0.017648467051 -1257.83791157425 -0.045472199122 -1257.83915451095 -0.001242936707 -1257.83925316421 -0.000098653256 -1257.83926021615 -0.000007051939 -1257.83926075830 -0.000000542150 -1257.83932866521 -0.000067906908 -1257.83932881507 -0.000000149860 -1257.83932875958 0.000000055491 -1257.83932882090 -0.000000061328 -1257.83932883086 -0.000000009960 -1257.83932883147 -0.000000000604 -1257.83932883158 -0.000000000115 -1257.83932883158 -0.000000000001 -1257.83932883159 -0.000000000004 -1257.83932883 20 1.253823653004e+03 -4.071293460595e+03 1.011467694468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 402653184 MDV= 383958252 LenX= 383958252 LenY= 383945711 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19596603. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 7.86D-15 2.78D-09 XBig12= 3.84D+02 1.30D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.86D-15 2.78D-09 XBig12= 1.09D+02 2.00D+00. 33 vectors produced by pass 2 Test12= 7.86D-15 2.78D-09 XBig12= 9.62D-01 2.72D-01. 33 vectors produced by pass 3 Test12= 7.86D-15 2.78D-09 XBig12= 3.03D-03 8.06D-03. 32 vectors produced by pass 4 Test12= 7.86D-15 2.78D-09 XBig12= 1.01D-06 1.46D-04. 10 vectors produced by pass 5 Test12= 7.86D-15 2.78D-09 XBig12= 1.88D-10 2.40D-06. 2 vectors produced by pass 6 Test12= 7.86D-15 2.78D-09 XBig12= 6.91D-14 8.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.185 -9.317 76.815 0.000 0.007 29.800 297.144 -72.096 199.389 -0.001 0.017 41.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT207.400S Fri Jun 9 11:19:55 2017 -100.75957 -100.72736 -18.76142 -14.13466 -14.09916 -10.05378 -10.02591 -10.01645 -9.95661 -9.23825 -9.20605 -7.06455 -7.04990 -7.04976 -7.03240 -7.01836 -7.01684 -1.01768 -0.95845 -0.87443 -0.82545 -0.77153 -0.76060 -0.63709 -0.62552 -0.56749 -0.51914 -0.45586 -0.45465 -0.44198 -0.40505 -0.37738 -0.37478 -0.35949 -0.32946 -0.31800 -0.29864 -0.28662 -0.27690 -0.23782 -0.22045 -0.11343 -0.09322 -0.07465 -0.03584 0.02915 0.03710 0.10085 0.11305 0.14035 0.14821 0.20250 0.22434 0.23403 0.25813 0.29305 0.30435 0.30818 0.32795 0.34080 0.35085 0.37417 0.38950 0.40207 0.41571 0.46875 0.46927 0.48468 0.51131 0.53326 0.55686 0.59274 0.61775 0.63894 0.65807 0.66889 0.68612 0.70154 0.75024 0.77445 0.77630 0.79689 0.80374 0.86112 0.91351 0.92661 0.98074 1.08468 1.11300 1.23316 1.30302 1.39688 1.66978 5.82234 5.84083 5.85372 5.85512 5.88091 5.88794 8.69815 8.83619 22.22388 22.43759 22.51777 22.63879 31.35983 31.45217 41.54044 217.59017 217.74659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O N N C C C C H H 0.012569 0.059327 -0.203819 -0.370594 0.090833 -0.204256 0.001714 0.299872 -0.341940 0.290066 0.366230 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O N N C C C C 0.012569 0.059327 -0.203819 -0.004364 0.090833 0.085809 0.001714 0.299872 -0.341940 0.00000 1.69750768e+00 -1.10679806e+00 8.48917508e-06 1.35185045e+02 -9.31741592e+00 7.68145396e+01 2.15214833e-04 6.83249887e-03 2.98000731e+01 -6.8950 0.0028 0.0029 0.0033 12.8361 14.2236 79.3870 155.4559 196.9732 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 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 79.3848 155.4486 196.9724 249.2835 308.1066 310.7380 429.6944 435.7137 540.5353 559.4962 566.9634 619.2830 646.2813 728.0984 843.9332 902.7079 1029.5861 1044.6372 1121.2773 1232.4855 1313.5220 1435.8767 1513.2587 1570.3011 1602.8304 3201.8497 3573.3054 12.0615 6.9447 17.1744 13.5860 8.7957 27.0159 6.3606 10.9300 9.5460 8.1976 8.8920 1.2341 9.1244 3.2696 1.5823 10.7333 6.2223 3.1755 5.3714 2.7122 2.2912 2.7164 3.0214 6.8124 7.6048 1.0941 1.0802 0.0448 0.0989 0.3926 0.4974 0.4920 1.5369 0.6919 1.2226 1.6433 1.5119 1.6841 0.2789 2.2454 1.0212 0.6640 5.1532 3.8862 2.0417 3.9789 2.4274 2.3290 3.2997 4.0765 9.8972 11.5110 6.6088 8.1264 0.0290 1.9494 0.5724 4.5252 1.1877 3.8180 0.2807 7.4323 5.2031 64.6706 1.8671 98.0867 9.8828 10.6219 50.7283 10.4026 105.9509 3.3061 152.8000 2.7338 53.8627 46.6064 56.3486 12.0749 374.4850 3.9873 133.6848 17 17 8 7 7 6 6 6 6 1 1 0.00 0.00 0.26 0.00 0.00 0.31 0.00 0.00 -0.24 0.00 0.00 -0.43 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.24 0.00 0.00 -0.60 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.34 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.51 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.70 0.00 0.00 0.24 0.00 0.35 0.00 -0.04 0.39 0.00 0.03 -0.30 0.00 0.02 -0.29 0.00 -0.04 -0.29 0.00 0.00 -0.28 0.00 0.00 -0.27 0.00 0.06 -0.27 0.00 0.03 -0.23 0.00 0.03 -0.29 0.00 0.00 -0.30 0.00 0.00 -0.22 0.00 0.15 0.23 0.00 -0.50 -0.37 0.00 0.12 0.18 0.00 0.16 -0.05 0.00 -0.09 0.21 0.00 -0.01 0.24 0.00 -0.10 -0.07 0.00 0.12 -0.10 0.00 -0.20 0.27 0.00 0.28 0.28 0.00 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.34 0.00 0.00 -0.31 0.00 0.00 0.03 0.00 0.00 0.30 0.00 0.00 -0.16 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 0.61 0.62 -0.03 0.00 -0.54 0.01 0.00 -0.12 -0.13 0.00 0.06 0.14 0.00 0.00 0.10 0.00 0.01 -0.01 0.00 0.25 0.12 0.00 -0.13 -0.12 0.00 -0.24 -0.07 0.00 -0.24 0.12 0.00 -0.03 0.09 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.41 0.00 0.00 0.20 0.00 0.00 -0.15 0.00 0.00 -0.25 0.00 0.00 -0.36 0.00 0.00 0.73 0.00 0.00 0.12 0.23 0.04 0.00 0.22 -0.02 0.00 -0.37 0.08 0.00 -0.18 -0.22 0.00 -0.21 0.12 0.00 -0.08 -0.18 0.00 -0.06 -0.26 0.00 -0.16 0.20 0.00 -0.04 0.23 0.00 0.18 -0.29 0.00 -0.39 -0.34 0.00 -0.01 -0.04 0.00 -0.03 0.06 0.00 -0.02 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