Gaussian 09 GINC-KIMIK2133 CBGUSER 000091966 EM64L-G09RevD.01 18-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 157.57759999999996 0 1 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8942.inp" -scrdir="/scratch/" chk=000091966.chk nprocshared=8 mem=31GB #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 000091966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 0 0 2 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 7 9 5 6 9 7 10 11 8 12 13 14 15 16 17 1.7821 1.8191 1.6897 1.4215 1.4211 1.16 1.5205 1.0964 1.0972 1.5175 1.0959 1.0968 1.0949 1.0956 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 3 3 3 7 7 10 3 3 3 8 8 12 2 2 2 5 5 14 1 1 1 6 6 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 6 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 98.2876 111.5258 110.0678 109.0764 110.1267 109.2016 110.1709 108.1583 109.7205 109.2605 109.977 109.3618 110.0262 108.4709 111.413 109.5008 108.0085 109.8554 109.4246 108.5753 110.8258 108.061 106.7302 111.0959 110.806 109.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 2 2 9 9 4 4 15 15 -1 -2 180.4534 estimate D2E/DX2|estimate D2E/DX2 180.1933 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 9 9 9 6 6 6 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 14 15 7 10 11 8 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 178.5382 -59.7324 58.3322 176.5455 -63.6641 54.8864 -177.2964 62.8146 -56.1397 -60.2145 178.262 59.1532 -179.929 58.5475 -60.5612 61.4182 -60.1053 -179.2141 60.9247 -178.9247 -57.3703 -179.2481 -59.0976 62.4568 -60.2023 59.9483 -178.4973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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= 3081 NPrTT= 14746 LenC2= 2786 LenP2D= 9190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00383 0.00525 0.00557 0.01390 0.04680 0.04890 0.05275 0.05398 0.05619 0.05682 0.05839 0.05938 0.06042 0.06453 0.10828 0.11079 0.11231 0.13432 0.13818 0.13839 0.15681 0.16343 0.19285 0.22121 0.22256 0.22392 0.22849 0.25132 0.25648 0.27352 0.30635 0.30993 0.34005 0.34025 0.34107 0.34131 0.34283 0.34305 0.34430 0.34668 0.37766 0.42153 0.43187 1.25369 RFO step: Lambda=-3.23023741D-07. 1 2 3 0.00254407 0.00000418 0.00000000 0.00000302 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.55898 3.64716 3.29727 2.76674 2.76508 2.26752 2.87436 2.10460 2.09918 2.87018 2.10684 2.09846 2.07937 2.07875 2.07915 2.07819 1.71532 1.97974 1.85901 1.93247 1.93019 1.90910 1.93643 1.89671 1.88849 1.91783 1.93490 1.89687 1.93363 1.89187 1.88904 1.87477 1.86326 1.94917 1.95048 1.93287 1.94324 1.84550 1.84970 1.94130 1.94291 1.93691 3.18208 3.16885 -2.51545 -0.40834 1.66557 3.01870 -1.19046 0.91300 -3.00915 1.20543 -0.88546 -1.03111 -3.09129 1.01576 -3.12036 1.10264 -1.07349 1.07058 -0.98960 3.11745 1.25713 -2.97255 -0.80269 -2.94417 -0.89066 1.27920 -0.86734 1.18617 -2.92715 0.00005 -0.00007 0.00025 -0.00008 0.00001 0.00031 0.00002 0.00005 0.00003 -0.00004 0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00006 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00006 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00007 -0.00018 0.00043 -0.00009 0.00000 0.00037 0.00013 0.00023 0.00012 0.00007 0.00021 0.00009 0.00011 -0.00002 0.00015 -0.00001 0.00008 -0.00012 0.00027 0.00021 -0.00009 -0.00014 0.00001 -0.00024 0.00027 0.00007 -0.00003 -0.00042 0.00016 -0.00006 0.00012 0.00019 0.00027 -0.00071 0.00009 0.00009 0.00023 0.00003 0.00013 -0.00046 0.00012 -0.00003 0.00055 -0.00003 0.00008 -0.00060 -0.00025 -0.00220 -0.00210 -0.00232 0.00032 0.00062 0.00067 -0.00004 0.00007 0.00042 -0.00036 -0.00026 0.00010 0.00002 0.00013 0.00048 -0.00081 -0.00092 -0.00120 -0.00081 -0.00092 -0.00120 -0.00104 -0.00115 -0.00143 0.00017 -0.00025 0.00036 -0.00011 -0.00001 -0.00005 -0.00004 -0.00007 -0.00001 -0.00020 0.00000 -0.00006 -0.00001 -0.00003 -0.00005 -0.00003 -0.00024 0.00027 0.00015 -0.00004 0.00034 -0.00025 -0.00021 -0.00001 0.00011 0.00009 0.00000 -0.00009 -0.00011 -0.00001 -0.00024 0.00008 -0.00008 0.00012 0.00008 0.00003 0.00002 0.00001 -0.00012 -0.00003 0.00006 0.00006 0.00024 0.00012 0.00143 0.00148 0.00151 -0.00093 -0.00116 -0.00097 0.00056 0.00054 0.00050 0.00013 0.00011 -0.00007 0.00022 0.00020 0.00002 0.00052 0.00050 0.00032 0.00018 0.00019 0.00028 0.00031 0.00031 0.00040 0.00018 0.00018 0.00027 0.00009 -0.00043 0.00079 -0.00020 -0.00001 0.00032 0.00009 0.00016 0.00011 -0.00013 0.00020 0.00003 0.00010 -0.00005 0.00010 -0.00003 -0.00016 0.00015 0.00042 0.00017 0.00025 -0.00039 -0.00020 -0.00025 0.00038 0.00016 -0.00003 -0.00051 0.00005 -0.00007 -0.00012 0.00027 0.00019 -0.00060 0.00017 0.00012 0.00026 0.00003 0.00001 -0.00049 0.00018 0.00003 0.00079 0.00009 0.00150 0.00088 0.00126 -0.00313 -0.00325 -0.00329 0.00087 0.00116 0.00117 0.00009 0.00018 0.00035 -0.00015 -0.00006 0.00011 0.00054 0.00063 0.00080 -0.00063 -0.00074 -0.00092 -0.00050 -0.00061 -0.00079 -0.00087 -0.00098 -0.00116 3.55907 3.64673 3.29807 2.76654 2.76507 2.26784 2.87445 2.10476 2.09929 2.87005 2.10704 2.09849 2.07947 2.07870 2.07925 2.07816 1.71516 1.97989 1.85943 1.93264 1.93044 1.90870 1.93623 1.89646 1.88888 1.91799 1.93486 1.89636 1.93368 1.89180 1.88892 1.87504 1.86345 1.94858 1.95065 1.93299 1.94350 1.84554 1.84971 1.94081 1.94309 1.93694 3.18287 3.16894 -2.51395 -0.40746 1.66682 3.01557 -1.19371 0.90971 -3.00828 1.20660 -0.88430 -1.03102 -3.09111 1.01611 -3.12051 1.10259 -1.07338 1.07113 -0.98897 3.11825 1.25650 -2.97328 -0.80361 -2.94467 -0.89127 1.27840 -0.86821 1.18519 -2.92832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000055 0.008921 0.002545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.515597e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 7 9 5 6 9 7 10 11 8 12 13 14 15 16 17 1.8833 1.93 1.7448 1.4641 1.4632 1.1999 1.521 1.1137 1.1108 1.5188 1.1149 1.1105 1.1004 1.1 1.1002 1.0997 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 3 3 3 7 7 10 3 3 3 8 8 12 2 2 2 5 5 14 1 1 1 6 6 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 6 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 98.2807 113.4308 106.5132 110.7225 110.5917 109.3831 110.9493 108.6736 108.2027 109.8833 110.8614 108.6824 110.7888 108.3963 108.2339 107.4162 106.7571 111.6793 111.754 110.7455 111.3394 105.7396 105.98 111.2283 111.3204 110.9767 -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 = 0.0001|-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 = 0.0|-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 A27 2 9 4 15 -1 182.32 -DE/DX|=|0.0001 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 9 9 9 6 6 6 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 14 15 7 10 11 8 12 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 -144.1248 -23.3962 95.4299 172.9586 -68.2082 52.3108 -172.4116 69.0662 -50.7332 -59.078 -177.1178 58.1989 -178.7835 63.1767 -61.5066 61.3398 -56.6999 178.6168 72.028 -170.3143 -45.9906 -168.6887 -51.031 73.2927 -49.695 67.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.57759999999996 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.804467 0.000000 3.052638 3.089668 0.000000 7.381093 2.849682 5.570283 0.000000 4.321281 2.764187 1.421508 5.072928 0.000000 2.720588 4.353070 1.421137 6.958489 2.350061 0.000000 5.122063 1.819110 2.411620 3.599917 1.520504 3.692078 0.000000 1.782072 5.144270 2.403733 7.704820 3.686338 1.517526 4.809642 0.000000 6.304397 1.689703 4.506056 1.160004 4.047784 5.868750 2.655253 6.633015 0.000000 5.021121 3.731651 2.059480 5.718539 1.096378 2.627137 2.147215 4.027736 4.802205 0.000000 4.439205 2.971336 2.073167 5.457220 1.097241 2.574304 2.160195 3.972400 4.390055 1.776455 0.000000 3.689119 5.057768 2.061082 7.491313 2.622646 1.095887 4.034624 2.146288 6.457123 2.420646 2.949183 0.000000 2.917976 4.459007 2.070668 7.211694 2.581230 1.096809 3.975520 2.155422 6.079048 2.972039 2.315541 1.779210 0.000000 6.117128 2.416108 3.355125 3.586392 2.154410 4.495378 1.094855 5.747238 2.831471 2.468926 2.494025 4.703536 4.643790 0.000000 5.364147 2.396200 2.657995 3.548799 2.149476 4.002028 1.095587 4.944581 2.796202 2.475890 3.062450 4.231773 4.537836 1.778546 0.000000 2.362112 6.141733 3.357738 8.761262 4.505281 2.166316 5.758423 1.093424 7.674090 4.719945 4.652668 2.489818 2.505721 6.632154 5.940392 0.000000 2.344087 5.380401 2.655422 7.690630 4.002872 2.163056 4.948538 1.093904 6.698819 4.234526 4.540175 2.507399 3.069272 5.935447 4.838283 1.782737 0.000000 2.2850396 0.4600725 0.3982163 -9.97002 -9.95919 -9.95470 -9.95342 -9.17130 -7.73810 -6.99709 -6.98311 -6.98267 -5.76187 -5.75555 -5.74622 -0.98791 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|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 1.22406 0.97362 1.01233 1.08271 0.91994 1.80197 1.78636 1.80027 0.22744 0.22858 0.22770 0.91315 0.71617 0.89015 0.93248 0.60885 0.90659 0.74105 1.22734 0.97754 1.00785 1.10314 0.79492 1.79114 1.79778 1.80741 0.21156 0.21040 0.20885 0.61515 0.70000 0.82388 0.32287 0.49836 0.76765 1.13229 0.85945 0.94029 0.89916 0.97206 1.19470 1.28445 0.14490 0.37424 0.43288 1.16040 0.82963 0.95446 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AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.614937 0.000000 3.253743 3.023769 0.000000 7.468589 2.944035 5.779570 0.000000 4.480157 2.806336 1.464095 5.063867 0.000000 2.817017 4.273735 1.463218 7.055196 2.447102 0.000000 5.209800 1.929992 2.392302 3.773004 1.521044 3.735926 0.000000 1.883329 4.918939 2.415849 7.846963 3.752148 1.518835 4.784461 0.000000 6.302454 1.744841 4.618972 1.199920 4.021398 5.894978 2.781966 6.649850 0.000000 5.261155 3.812801 2.130223 5.792185 1.113708 2.793354 2.162947 4.189011 4.847776 0.000000 4.506340 2.995544 2.126392 5.081151 1.110837 2.667178 2.180771 4.029012 4.091864 1.807351 0.000000 3.792931 5.085234 2.119821 7.740224 2.788551 1.114892 4.167300 2.152829 6.617021 2.675808 3.119393 0.000000 2.924056 4.389790 2.128699 7.043342 2.659801 1.110455 4.022097 2.176512 5.922778 3.099919 2.395101 1.804859 0.000000 6.177838 2.491372 3.372801 3.381415 2.181954 4.596926 1.100357 5.770864 2.656947 2.541002 2.522145 4.932974 4.731865 0.000000 5.515492 2.481760 2.645982 4.189397 2.182631 4.062597 1.100026 4.936349 3.267598 2.530990 3.106301 4.376467 4.600586 1.810621 0.000000 2.425209 5.967137 3.381072 8.880675 4.600555 2.174289 5.767112 1.100239 7.688225 4.896642 4.771008 2.444888 2.583198 6.707053 5.942425 0.000000 2.428317 5.010364 2.578202 7.919843 4.014063 2.175056 4.822442 1.099732 6.727781 4.388259 4.545187 2.592713 3.091083 5.875387 4.727837 1.812800 0.000000 2.1189775 0.4654484 0.3916931 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= 117 117 117 117 117 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= 3081 NPrTT= 14746 LenC2= 2784 LenP2D= 9110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.39D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 116 116 116 116 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1182.60607430905 -1182.53914981443 0.066924494618 -1182.70871284405 -0.169563029614 -1182.72545420946 -0.016741365416 -1182.76945703053 -0.044002821068 -1182.77025224153 -0.000795211005 -1182.77031540897 -0.000063167436 -1182.77032376628 -0.000008357314 -1182.77039005798 -0.000066291693 -1182.77038992266 0.000000135321 -1182.77038993802 -0.000000015367 -1182.77039019953 -0.000000261502 -1182.77039021524 -0.000000015719 -1182.77039021577 -0.000000000523 -1182.77039021577 -0.000000000001 -1182.77039021575 0.000000000019 -1182.77039022 16 1.179641105771e+03 -3.937956480429e+03 1.005146721177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29168604. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90701362e+00 -1.98563995e+00 2.37214734e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007078078 0.034929010 0.014908361 0.018901800 0.029141582 0.022450452 -0.009979499 0.020657694 -0.015690898 -0.081182215 0.004821614 -0.030166130 -0.012602045 -0.003818531 0.005594442 0.015555659 0.002984781 0.001256509 0.008623240 -0.025440602 -0.017397591 0.003437021 -0.024082220 -0.013241505 0.054231342 -0.004162794 0.021358533 -0.001951018 -0.012362116 -0.002335079 0.000848902 -0.002136258 0.011302210 0.007278341 -0.010791774 -0.003503518 0.002799102 -0.000936360 0.010547623 -0.002270710 -0.003539251 0.002485995 -0.000344583 -0.000545781 -0.004488659 0.004256917 -0.002915856 0.001857054 -0.000524176 -0.001803138 -0.004937801 0.081182215 0.018714323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.78683593861 -1182.78697950054 -0.000143561924 -1182.78697931110 0.000000189438 -1182.78698101875 -0.000001707651 -1182.78696523182 0.000015786925 -1182.78696406707 0.000001164750 -1182.78696549134 -0.000001424267 -1182.78696550146 -0.000000010119 -1182.78696551667 -0.000000015212 -1182.78696551690 -0.000000000230 -1182.78696551690 0.000000000000 -1182.78696551690 -0.000000000005 -1182.78696552 12 1.178850917092e+03 -3.916766247982e+03 9.951372586856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29167690. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O 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 -100.690341 -88.137968 -18.793151 -14.020005 -9.981236 -9.978103 -9.969160 -9.962714 -9.959181 -9.168987 -7.737807 -6.995005 -6.981086 -6.980707 -5.761754 -5.755987 -5.746313 -0.966204 -0.838093 -0.783154 -0.763990 -0.706887 -0.668402 -0.582605 -0.568395 -0.489432 -0.473453 -0.447148 -0.432801 -0.418221 -0.398029 -0.375303 -0.373182 -0.351963 -0.342901 -0.328191 -0.305405 -0.302824 -0.289457 -0.257658 -0.255287 -0.235929 -0.229323 -0.062345 -0.034422 -0.017416 -0.001949 0.015435 0.040947 0.069633 0.075560 0.093803 0.113830 0.127774 0.137259 0.145813 0.153794 0.170187 0.172702 0.176054 0.221057 0.230856 0.259872 0.265330 0.273050 0.289346 0.295134 0.298054 0.312243 0.325832 0.326684 0.366931 0.389572 0.427442 0.435504 0.451289 0.507234 0.536673 0.553414 0.569562 0.606738 0.618965 0.651191 0.690738 0.715394 0.736897 0.754272 0.817304 0.825882 0.842252 0.872008 0.890441 0.913238 0.929006 0.995857 1.003523 1.009875 1.075626 1.084146 1.116141 1.175705 1.202727 1.242612 1.305442 1.696568 5.096472 5.102327 5.198299 5.899754 5.907541 5.919630 7.332770 8.646107 22.420809 22.439511 22.482653 22.554853 22.590994 31.470878 41.493436 191.570317 217.517995 137.017151 121.096350 29.117959 22.048168 15.959220 15.959211 15.957454 15.956371 15.950571 21.398315 18.394241 20.479424 20.497484 20.498060 17.453444 17.462705 17.475546 2.463163 2.218206 2.083080 2.098734 2.153779 2.057787 1.683552 1.566255 1.393333 1.272556 1.440195 1.203922 1.460766 1.336240 1.413961 1.507365 1.799847 1.618159 1.403766 1.970150 2.034047 1.764619 2.339419 2.294257 2.202747 1.923882 1.904617 2.398441 2.391078 1.878049 2.026201 1.920755 1.439561 1.543690 1.237373 1.287215 1.118585 1.516819 1.419192 1.278129 1.389490 1.277146 1.515518 1.189625 1.117077 1.583924 1.263304 1.565550 1.217146 1.730773 1.907326 1.555075 1.397134 1.547871 2.385146 2.059608 2.424001 1.969970 1.579090 2.355222 2.283785 2.241585 2.504781 3.187611 2.365909 2.377681 3.066956 3.217740 2.984704 3.144058 2.947384 3.482332 2.920379 3.113734 3.005206 3.033707 3.100134 3.119560 2.588813 3.092065 2.659248 2.669852 2.597470 2.720721 2.755646 2.914707 3.881026 5.150130 13.832659 13.875702 13.885338 16.519608 16.531202 16.556978 29.720309 34.754478 57.405078 57.405279 57.410746 57.381160 57.381330 80.061965 105.848241 495.160476 561.696186 1.178850917092D+03 PT481.700S 2017-06-18T17:38:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C H H H H H H H H 0.003823 0.393111 -0.234420 0.053939 -0.224339 -0.179665 -0.696099 -0.642461 -0.422899 0.216557 0.209201 0.198910 0.213288 0.279269 0.298031 0.257724 0.276031 0.00000 -9.97810 -9.96916 -9.96271 -9.95918 -9.16899 -7.73781 -6.99500 -6.98109 -6.98071 -5.76175 -5.75599 -5.74631 -0.96620 -0.83809 -0.78315 -0.76399 -0.70689 -0.66840 -0.58261 -0.56840 -0.48943 -0.47345 -0.44715 -0.43280 -0.41822 -0.39803 -0.37530 -0.37318 -0.35196 -0.34290 -0.32819 -0.30540 -0.30282 -0.28946 -0.25766 -0.25529 -0.23593 -0.22932 -0.06235 -0.03442 -0.01742 -0.00195 0.01544 0.04095 0.06963 0.07556 0.09380 0.11383 0.12777 0.13726 0.14581 0.15379 0.17019 0.17270 0.17605 0.22106 0.23086 0.25987 0.26533 0.27305 0.28935 0.29513 0.29805 0.31224 0.32583 0.32668 0.36693 0.38957 0.42744 0.43550 0.45129 0.50723 0.53667 0.55341 0.56956 0.60674 0.61897 0.65119 0.69074 0.71539 0.73690 0.75427 0.81730 0.82588 0.84225 0.87201 0.89044 0.91324 0.92901 0.99586 1.00352 1.00988 1.07563 1.08415 1.11614 1.17571 1.20273 1.24261 1.30544 1.69657 5.09647 5.10233 5.19830 5.89975 5.90754 5.91963 7.33277 8.64611 22.42081 22.43951 22.48265 22.55485 22.59099 31.47088 41.49344 191.57032 217.51800 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69034 -88.13797 -18.79315 -14.02001 -9.98124 -9.97810 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22404 0.97394 1.01247 1.08277 0.92777 1.80175 1.78530 1.80031 0.22780 0.22910 0.22801 0.90623 0.69691 0.88690 0.95353 0.63782 0.93164 0.74112 1.22724 0.97897 1.00698 1.11121 0.82200 1.78807 1.79427 1.81072 0.21230 0.21150 0.20861 0.57045 0.64653 0.86147 0.30679 0.49003 0.87485 1.13240 0.85938 0.94492 0.91651 0.96696 1.22064 1.22274 0.17665 0.40371 0.42262 1.16049 0.82958 0.96138 0.73851 1.04303 0.78231 0.86591 0.15345 0.21476 0.24235 1.17441 0.81423 0.74625 0.59113 0.79852 0.87265 0.91659 -0.00011 0.14003 0.14925 1.17442 0.81424 0.74873 0.57439 0.74121 0.92510 0.92225 0.01401 0.10242 0.15429 1.17437 0.81413 0.72420 0.79343 0.91462 0.75748 0.95733 0.13059 0.12352 0.26171 1.17443 0.81412 0.73209 0.78373 0.93255 0.72785 0.93822 0.18739 0.07046 0.22347 1.17464 0.81403 0.79450 0.46358 0.92681 0.80755 0.80219 0.12686 0.22955 0.23445 0.51129 0.27435 0.51055 0.27123 0.51060 0.28862 0.51002 0.26977 0.50541 0.21736 0.50740 0.20000 0.50858 0.23760 0.50648 0.21541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C H H H H H H H H -0.050099 0.336900 -0.266519 0.008220 -0.202946 -0.171059 -0.651366 -0.584299 -0.374169 0.214359 0.218214 0.200779 0.220212 0.277230 0.292600 0.253830 0.278113 0.00000 2.00412014e+00 -2.02330207e+00 -8.71634860e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0940 -5.1427 -0.2215 7.2419 -82.4256 -66.5148 -67.3425 -2.9818 1.8692 -0.9842 -10.3313 5.5795 4.7518 -2.9818 1.8692 -0.9842 113.5664 -56.5269 -7.5032 -27.1332 -50.9611 -20.6353 -11.4702 -16.3747 -0.7939 -2.6463 -3206.4414 -633.9176 -124.7965 -101.1804 64.1421 -125.5245 -14.8698 30.2458 -22.4124 -596.6212 -481.1925 -132.1775 -19.4698 10.3440 -30.5174 0 -1182.7869655 5.654E-9 7.565E-5 -7.6810368,4.1481895,3.5328473,-2.2168991,1.3896752,-0.7317205 C01 [X(C5H8Cl1N1O1S1)] 2.0041201 -2.0233021 -0.0871635 @ -0.000007829 0.000060013 0.000004878 0.000281422 -0.000023103 -0.000040850 -0.000046886 -0.000097186 0.000042550 -0.000305898 0.000003649 0.000048498 0.000097921 0.000166659 -0.000049677 -0.000016247 0.000114076 -0.000005514 -0.000069331 0.000076364 -0.000058201 -0.000036203 -0.000068154 -0.000029468 0.000054707 -0.000065432 -0.000040211 -0.000020001 -0.000053915 0.000000827 -0.000015938 -0.000023762 0.000037007 0.000050868 -0.000031430 -0.000012932 -0.000001446 -0.000001768 0.000011262 0.000015094 -0.000040971 0.000038307 0.000001207 -0.000011531 0.000015601 0.000013916 -0.000014303 0.000027900 0.000004644 0.000010791 0.000010024 157.57759999999996 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000091966 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.57759999999996 0 1 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6478.inp" -scrdir="/scratch/" chk=000091966-Freq.chk nprocshared=8 mem=31GB #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 000091966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000314 0.000087 0.061522 0.018249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.984617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.9911315512 122 272 122 43 43 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 0 157.57759999999996 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.614937 0.000000 3.253743 3.023768 0.000000 7.468589 2.944035 5.779568 0.000000 4.480157 2.806336 1.464095 5.063867 0.000000 2.817017 4.273735 1.463219 7.055195 2.447102 0.000000 5.209800 1.929992 2.392301 3.773003 1.521044 3.735926 0.000000 1.883328 4.918939 2.415850 7.846963 3.752148 1.518836 4.784461 0.000000 6.302453 1.744840 4.618971 1.199919 4.021399 5.894978 2.781966 6.649850 0.000000 5.261155 3.812801 2.130224 5.792185 1.113709 2.793354 2.162947 4.189012 4.847777 0.000000 4.506340 2.995545 2.126392 5.081151 1.110837 2.667178 2.180771 4.029012 4.091865 1.807351 0.000000 3.792931 5.085234 2.119822 7.740224 2.788551 1.114892 4.167300 2.152829 6.617021 2.675808 3.119394 0.000000 2.924055 4.389791 2.128699 7.043342 2.659800 1.110455 4.022098 2.176512 5.922778 3.099920 2.395101 1.804859 0.000000 6.177838 2.491372 3.372801 3.381414 2.181954 4.596926 1.100357 5.770864 2.656948 2.541002 2.522146 4.932974 4.731865 0.000000 5.515491 2.481760 2.645981 4.189397 2.182631 4.062597 1.100027 4.936349 3.267599 2.530991 3.106302 4.376467 4.600586 1.810622 0.000000 2.425209 5.967138 3.381073 8.880675 4.600555 2.174289 5.767113 1.100239 7.688225 4.896642 4.771008 2.444889 2.583198 6.707053 5.942425 0.000000 2.428317 5.010363 2.578202 7.919843 4.014063 2.175056 4.822442 1.099732 6.727781 4.388259 4.545187 2.592713 3.091083 5.875387 4.727837 1.812801 0.000000 C5H8ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.57759999999996 AuxInfo=1/0/N:8,6,5,7,9,1,4,3,2/CRV:5.2,7.1/rA:17ClSON1CCCCC2HHHHHHHH/rB:;;;s3;s3;s2s5;s1s6;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.1189780 0.4654484 0.3916931 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= 3081 NPrTT= 14746 LenC2= 2784 LenP2D= 9110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.39D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1182.62759126716 -1182.50516992987 0.122421337292 -1182.72181962997 -0.216649700098 -1182.73280943534 -0.010989805370 -1182.78600918999 -0.053199754655 -1182.78687309175 -0.000863901754 -1182.78697294716 -0.000099855417 -1182.78698881445 -0.000015867288 -1182.78693204228 0.000056772172 -1182.78693143895 0.000000603326 -1182.78693193563 -0.000000496679 -1182.78693221574 -0.000000280110 -1182.78693225214 -0.000000036399 -1182.78693225292 -0.000000000775 -1182.78693225294 -0.000000000025 -1182.78693225294 0.000000000005 -1182.78693225 16 1.178851058875e+03 -3.916766651473e+03 9.951375287932e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29167890. IVT= 65144 IEndB= 65144 NGot= 4160749568 MDV= 4132533169 LenX= 4132533169 LenY= 4132517844 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= 7503 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29152020. 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= 7503 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= 6.29D-15 1.85D-09 XBig12= 1.60D+02 6.84D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.29D-15 1.85D-09 XBig12= 2.13D+02 5.90D+00. 51 vectors produced by pass 2 Test12= 6.29D-15 1.85D-09 XBig12= 9.53D-01 2.49D-01. 51 vectors produced by pass 3 Test12= 6.29D-15 1.85D-09 XBig12= 8.85D-04 6.46D-03. 33 vectors produced by pass 4 Test12= 6.29D-15 1.85D-09 XBig12= 9.99D-08 4.00D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.85D-09 XBig12= 7.74D-12 3.40D-07. 1 vectors produced by pass 6 Test12= 6.29D-15 1.85D-09 XBig12= 1.02D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.929 -12.488 90.640 4.073 -2.917 54.915 200.301 -24.289 156.971 13.084 -8.753 86.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT257.600S 2017-06-18T17:39:41.000+02:00 -100.69033 -88.13796 -18.79317 -14.01999 -9.98124 -9.97810 -9.96917 -9.96271 -9.95917 -9.16898 -7.73780 -6.99500 -6.98108 -6.98070 -5.76175 -5.75598 -5.74630 -0.96621 -0.83808 -0.78315 -0.76399 -0.70689 -0.66840 -0.58261 -0.56840 -0.48943 -0.47345 -0.44715 -0.43280 -0.41822 -0.39803 -0.37530 -0.37318 -0.35196 -0.34290 -0.32818 -0.30539 -0.30283 -0.28945 -0.25766 -0.25528 -0.23594 -0.22931 -0.06234 -0.03442 -0.01741 -0.00193 0.01544 0.04095 0.06963 0.07556 0.09380 0.11383 0.12778 0.13725 0.14581 0.15379 0.17019 0.17270 0.17605 0.22107 0.23087 0.25987 0.26535 0.27306 0.28935 0.29514 0.29804 0.31224 0.32583 0.32669 0.36693 0.38957 0.42744 0.43550 0.45130 0.50725 0.53667 0.55344 0.56958 0.60673 0.61901 0.65118 0.69073 0.71539 0.73684 0.75429 0.81732 0.82589 0.84224 0.87201 0.89044 0.91323 0.92904 0.99587 1.00354 1.00988 1.07562 1.08415 1.11614 1.17571 1.20273 1.24262 1.30544 1.69655 5.09650 5.10233 5.19830 5.89974 5.90753 5.91963 7.33278 8.64611 22.42081 22.43952 22.48265 22.55485 22.59099 31.47089 41.49342 191.57033 217.51801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C H H H H H H H H -0.050075 0.336950 -0.266559 0.008188 -0.202905 -0.170997 -0.651401 -0.584352 -0.374162 0.214371 0.218202 0.200759 0.220195 0.277224 0.292592 0.253847 0.278124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S O N C C C C C -0.050075 0.336950 -0.266559 0.008188 0.229668 0.249956 -0.081585 -0.052381 -0.374162 0.00000 -1.79084427e+00 2.20974890e+00 1.69753424e-01 1.16929354e+02 -1.24878608e+01 9.06397836e+01 4.07282106e+00 -2.91696201e+00 5.49153567e+01 -13.3977 -9.0821 -0.0013 0.0009 0.0023 1.7898 21.8522 24.8978 35.2644 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 21.8333 24.7952 34.8220 82.1869 133.2288 151.1294 185.4020 273.3771 285.2453 381.1121 420.7669 450.8057 475.4378 600.4822 615.4045 626.2165 767.1417 879.9678 957.8935 958.6296 1004.0512 1015.2610 1074.5353 1103.8316 1161.3380 1183.2052 1212.1267 1231.3787 1283.5857 1300.1324 1341.8862 1402.9543 1430.6394 1433.5145 1455.6926 1473.3356 2098.9081 2917.7452 2927.7076 2989.8188 2992.5528 3060.9556 3064.9338 3145.5710 3147.6773 16.3314 6.6309 4.5845 7.3819 7.7803 5.6071 2.3333 2.5524 2.5644 12.6993 8.1944 2.7756 3.6596 4.4154 4.9539 12.2926 2.1192 1.8009 2.0449 1.9360 1.6769 1.9111 2.0739 4.6217 1.1148 1.2064 1.2244 1.2343 1.1976 1.1938 1.2538 1.4217 1.1047 1.1103 1.0826 1.0802 12.7235 1.0606 1.0593 1.0998 1.1007 1.0579 1.0577 1.1095 1.1102 0.0046 0.0024 0.0033 0.0294 0.0814 0.0755 0.0473 0.1124 0.1229 1.0868 0.8548 0.3323 0.4874 0.9380 1.1054 2.8402 0.7348 0.8216 1.1055 1.0483 0.9960 1.1606 1.4108 3.3178 0.8859 0.9951 1.0599 1.1027 1.1625 1.1889 1.3302 1.6487 1.3322 1.3443 1.3517 1.3815 33.0251 5.3196 5.3496 5.7925 5.8076 5.8400 5.8540 6.4684 6.4809 0.0798 1.0398 0.6169 4.5705 1.9171 12.7826 2.7814 1.6122 2.3411 0.0415 0.7772 11.1781 5.4657 4.7228 21.5337 1.2416 3.6411 0.2558 26.0484 8.7154 18.5875 48.1313 16.8858 110.7861 5.6733 2.8532 0.5329 1.6355 19.9712 26.2361 26.4521 0.6272 19.9260 9.1291 10.7394 9.0490 32.9725 47.1896 82.3531 60.2983 4.9199 10.4503 24.1960 5.4317 10.4835 17 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.45 -0.05 0.02 -0.25 0.05 -0.15 -0.04 0.24 -0.07 -0.31 -0.30 0.20 -0.01 0.15 -0.01 -0.01 0.05 0.02 -0.03 0.08 -0.01 0.08 -0.10 0.09 -0.28 -0.15 0.06 0.06 0.16 0.04 -0.05 0.09 -0.03 -0.18 0.00 0.06 0.10 0.05 0.02 0.00 -0.04 0.05 0.02 0.16 0.01 0.08 -0.29 0.19 -0.02 -0.06 0.08 0.07 0.00 0.04 -0.06 0.03 0.22 0.02 0.02 -0.02 0.00 -0.11 -0.38 -0.06 0.05 0.07 -0.06 0.04 -0.18 0.02 0.04 0.21 0.05 -0.07 -0.19 -0.02 -0.05 -0.13 -0.05 0.04 0.03 -0.17 0.08 0.08 -0.08 0.02 -0.32 -0.17 0.15 -0.15 -0.03 0.01 0.33 0.15 0.05 0.22 0.01 -0.07 -0.33 0.18 -0.18 -0.19 -0.04 0.02 0.14 0.04 0.01 -0.20 0.02 0.01 -0.01 0.00 0.00 0.10 -0.02 -0.10 0.17 -0.05 0.04 -0.15 0.02 0.04 0.16 0.03 -0.05 -0.16 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