Gaussian 09 GINC-KIMIK2028 CBGUSER 000138828 EM64L-G09RevD.01 12-Jul-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 149.53730000000002 0 1 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19813.inp" -scrdir="/scratch/" chk=000138828.chk nprocshared=4 mem=7GB #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 000138828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 4 5 7 5 8 10 6 9 11 8 12 13 10 14 1.7292 1.3615 1.3828 1.3699 1.3176 1.3713 1.2986 1.4132 1.3381 1.0841 1.3742 1.0811 1.0802 1.4886 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 2 3 5 5 9 2 2 8 3 3 7 6 6 10 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 8 10 3 6 6 9 11 11 8 12 12 7 13 13 10 14 14 4 9 9 127.1516 125.7456 107.1029 105.229 113.5756 111.2763 117.1307 131.593 119.58 119.6159 120.8041 105.1953 122.275 132.5297 111.1966 121.2873 127.5161 117.1842 122.7159 120.0998 115.6502 118.9719 125.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 7 7 4 4 5 5 8 8 5 5 2 2 2 2 3 3 5 5 11 11 2 2 12 12 6 6 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 5 5 5 5 7 7 7 7 5 5 8 8 10 10 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 3 6 3 6 8 12 8 12 2 6 7 13 1 9 9 11 9 11 10 14 10 14 3 13 3 13 1 4 1 4 -0.0237 179.9505 179.9891 -0.0007 0.0111 -179.9788 -179.9839 0.0163 -0.0054 179.9948 -0.0117 179.9762 0.0082 -179.9884 179.9915 0.0351 0.015 -179.989 -179.9723 0.0236 -0.0049 179.9993 179.9992 0.0035 -0.0016 179.9947 179.9982 -0.0055 -179.9778 -0.0227 0.0181 179.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2477 LenP2D= 9069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.82D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01446 0.01704 0.01939 0.02007 0.02074 0.02115 0.02246 0.02327 0.02376 0.02457 0.02582 0.14057 0.16000 0.16006 0.16072 0.19827 0.23001 0.24346 0.24823 0.25069 0.26077 0.29380 0.33376 0.35539 0.35740 0.35907 0.36009 0.39575 0.41851 0.46734 0.49027 0.49981 0.51175 0.58105 0.61076 0.66009 RFO step: Lambda=-1.18267689D-05. 1 2 3 0.00132002 0.00000130 0.00000000 0.00000126 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.42246 2.61287 2.72058 2.62169 2.57115 2.63671 2.52276 2.68189 2.63913 2.06396 2.66145 2.05023 2.05641 2.70857 2.06238 2.20113 2.20469 1.87737 1.83541 1.97517 1.92109 2.04109 2.32101 2.06954 2.07776 2.13588 1.83441 2.12601 2.32277 1.95650 2.10751 2.21917 2.06653 2.12977 2.08689 2.01178 2.05849 2.21292 -0.00001 3.14154 -3.14158 -0.00002 0.00005 -3.14158 3.14157 0.00003 -0.00006 3.14158 -0.00001 -3.14156 -0.00003 -3.14159 3.14148 0.00007 0.00001 -3.14156 3.14155 -0.00002 0.00004 -3.14158 -3.14158 -0.00001 0.00006 -3.14157 3.14159 -0.00004 -3.14149 -0.00008 0.00012 3.14153 0.00021 0.00024 0.00046 -0.00144 -0.00116 -0.00132 0.00019 -0.00050 -0.00001 -0.00004 -0.00023 0.00007 -0.00018 0.00047 -0.00019 -0.00010 0.00011 -0.00001 -0.00003 0.00002 -0.00012 -0.00004 0.00016 0.00037 0.00012 -0.00048 -0.00025 0.00029 -0.00004 0.00040 -0.00014 -0.00026 -0.00018 -0.00016 0.00034 -0.00026 0.00033 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00179 0.00023 0.00081 -0.00051 0.00039 -0.00071 0.00063 -0.00083 0.00050 -0.00022 -0.00034 -0.00009 0.00000 -0.00113 -0.00021 -0.00006 0.00039 -0.00033 0.00067 -0.00070 -0.00063 0.00011 0.00053 0.00009 0.00026 -0.00034 0.00078 -0.00038 -0.00040 -0.00048 0.00028 0.00020 -0.00024 -0.00073 0.00097 -0.00114 0.00034 0.00081 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00063 0.00058 0.00128 -0.00274 -0.00194 -0.00257 0.00031 -0.00100 0.00010 0.00003 -0.00020 0.00029 -0.00049 0.00152 -0.00042 -0.00051 0.00005 0.00046 -0.00084 0.00063 -0.00013 -0.00039 0.00053 0.00147 0.00111 -0.00259 -0.00145 0.00182 -0.00037 0.00196 -0.00061 -0.00134 -0.00088 -0.00096 0.00184 -0.00085 0.00117 -0.00033 0.00005 0.00017 -0.00002 0.00005 -0.00012 -0.00005 0.00005 -0.00004 0.00015 0.00006 0.00003 -0.00006 0.00007 -0.00001 0.00029 -0.00018 -0.00003 -0.00007 0.00006 0.00002 -0.00008 -0.00005 -0.00004 -0.00001 -0.00014 -0.00006 -0.00004 0.00005 -0.00027 0.00020 -0.00030 0.00017 0.00242 0.00081 0.00210 -0.00325 -0.00155 -0.00328 0.00094 -0.00182 0.00060 -0.00019 -0.00054 0.00020 -0.00049 0.00039 -0.00064 -0.00057 0.00044 0.00013 -0.00017 -0.00007 -0.00077 -0.00029 0.00105 0.00156 0.00137 -0.00293 -0.00067 0.00144 -0.00077 0.00148 -0.00033 -0.00115 -0.00111 -0.00169 0.00280 -0.00199 0.00151 0.00048 0.00004 0.00015 -0.00001 0.00004 -0.00010 -0.00005 0.00004 -0.00004 0.00014 0.00005 0.00002 -0.00004 0.00007 -0.00001 0.00027 -0.00016 -0.00002 -0.00007 0.00005 0.00000 -0.00007 -0.00005 -0.00003 0.00000 -0.00013 -0.00005 -0.00003 0.00005 -0.00025 0.00018 -0.00028 0.00015 3.42488 2.61368 2.72267 2.61845 2.56960 2.63343 2.52370 2.68006 2.63972 2.06378 2.66091 2.05043 2.05593 2.70896 2.06175 2.20056 2.20512 1.87750 1.83524 1.97510 1.92033 2.04080 2.32206 2.07110 2.07913 2.13295 1.83374 2.12745 2.32200 1.95797 2.10718 2.21803 2.06541 2.12808 2.08969 2.00979 2.06000 2.21339 0.00003 -3.14150 -3.14159 0.00002 -0.00005 3.14156 -3.14157 -0.00001 0.00007 -3.14155 0.00001 3.14158 0.00004 3.14159 -3.14144 -0.00009 -0.00001 3.14155 -3.14158 -0.00001 -0.00004 3.14156 3.14158 -0.00001 -0.00007 3.14157 3.14156 0.00001 3.14144 0.00010 -0.00015 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001444 0.000323 0.005085 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030217e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 4 5 7 5 8 10 6 9 11 8 12 13 10 14 1.8111 1.3827 1.4397 1.3873 1.3606 1.3953 1.335 1.4192 1.3966 1.0922 1.4084 1.0849 1.0882 1.4333 1.0914 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0014|-DE/DX = -0.0012|-DE/DX = -0.0013|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 4 5 5 2 2 2 3 5 5 9 2 2 8 3 3 7 6 6 10 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 8 10 3 6 6 9 11 11 8 12 12 7 13 13 10 14 14 4 9 9 126.1153 126.3193 107.5654 105.1611 113.1691 110.0705 116.9457 132.9838 118.5759 119.0472 122.3769 105.104 121.8113 133.0847 112.099 120.7516 127.1494 118.4032 122.0268 119.57 115.2663 117.9429 126.7907 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 D27 D28 D29 D30 D31 5 7 4 4 7 7 4 4 5 5 8 8 5 5 2 2 2 2 3 3 5 5 11 11 2 2 12 12 6 6 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 5 5 5 5 7 7 7 7 5 5 8 8 10 10 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 3 6 3 6 8 12 8 12 2 6 7 13 1 9 9 11 9 11 10 14 10 14 3 13 3 13 1 4 1 -0.0007 -180.0033 -179.9993 -0.0014 0.0029 180.0009 -180.0014 0.0017 -0.0037 -180.0006 -0.0008 180.0017 -0.0016 180.0002 -180.0066 0.0038 0.0005 180.0016 -180.0022 -0.001 0.0021 180.0009 180.0009 -0.0003 0.0034 180.0014 179.9997 -0.0022 180.0059 -0.0047 0.0071 -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 0 149.53730000000002 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.820214 0.000000 5.734275 2.229509 0.000000 2.573023 1.361518 3.542546 0.000000 4.446642 1.382843 1.317622 2.457659 0.000000 3.991943 2.385770 2.491116 2.854786 1.413241 0.000000 5.003292 1.369918 2.265306 2.430971 2.214307 3.534925 0.000000 5.998931 2.179894 1.371310 3.505529 2.136789 3.536699 1.374192 0.000000 2.774855 2.705202 3.648562 2.478037 2.377953 1.338076 4.056989 4.452017 0.000000 1.729197 2.225825 4.008556 1.298572 2.717452 2.413802 3.533850 4.365269 1.488622 0.000000 4.882382 3.373003 2.824015 3.938810 2.164933 1.084139 4.379130 4.091712 2.109877 3.421824 0.000000 5.232079 2.151059 3.327256 2.749219 3.246420 4.493149 1.081078 2.250688 4.822053 4.012819 5.399659 0.000000 7.053212 3.234867 2.141443 4.527403 3.163321 4.530811 2.205241 1.080173 5.512813 5.438423 4.964922 2.763433 0.000000 2.926271 3.784875 4.594452 3.424304 3.383015 2.127577 5.139039 5.495499 1.082115 2.236669 2.478210 5.889012 6.543056 0.000000 3.4088137 0.7758941 0.6320342 -9.97971 -9.94873 -9.94797 -9.94590 -9.93506 -9.21070 -7.03641 -7.02270 -7.02163 -1.02884 -0.92954 -0.84547 -0.78923 -0.77231 -0.69900 -0.62455 -0.60569 -0.57870 -0.52252 -0.47294 -0.46306 -0.46263 -0.42973 -0.40305 -0.39809 -0.38238 -0.37823 -0.32792 -0.30081 -0.29498 -0.28357 -0.24372 -0.22685 -0.22423 -0.09851 -0.05564 -0.00484 0.00510 0.06415 0.08542 0.10243 0.11552 0.11929 0.13796 0.15331 0.16659 0.17956 0.18839 0.22640 0.23355 0.23512 0.27631 0.28242 0.30929 0.31497 0.31773 0.32996 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22401 0.97463 1.00969 1.09765 0.90444 1.78440 1.80188 1.80208 0.22806 0.22679 0.22745 0.69793 0.91914 0.91397 0.54229 0.90617 0.94977 1.15922 0.83091 0.84931 0.65791 0.96067 1.02371 1.11051 0.10892 0.13781 0.39742 1.15973 0.83031 0.88749 0.73576 0.97771 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0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.936417 0.000000 5.895754 2.295274 0.000000 2.669490 1.382673 3.625269 0.000000 4.568218 1.439667 1.360594 2.516144 0.000000 4.084164 2.436895 2.549183 2.901518 1.419194 0.000000 5.140227 1.387340 2.325710 2.471596 2.280988 3.599149 0.000000 6.153663 2.219575 1.395286 3.569495 2.188845 3.597317 1.408381 0.000000 2.786974 2.740174 3.745076 2.475579 2.420863 1.396566 4.111854 4.529811 0.000000 1.811088 2.268582 4.087857 1.334987 2.757226 2.430867 3.598679 4.439730 1.433313 0.000000 4.972109 3.432092 2.877417 3.993639 2.170761 1.092203 4.451358 4.156232 2.185611 3.443693 0.000000 5.365243 2.165322 3.391204 2.784804 3.315816 4.557815 1.084934 2.290875 4.866123 4.079678 5.472777 0.000000 7.215768 3.280312 2.164197 4.597536 3.221837 4.600605 2.240269 1.088207 5.601464 5.521012 5.039890 2.807641 0.000000 2.894640 3.828981 4.698644 3.428451 3.429335 2.181297 5.203064 5.583356 1.091367 2.188461 2.560197 5.940807 6.642951 0.000000 3.3386718 0.7367106 0.6035348 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2467 LenP2D= 9004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -854.545246813339 -854.015507414782 0.529739398557 -854.472183301388 -0.456675886606 -854.683194827785 -0.211011526398 -854.690916986993 -0.007722159207 -854.693246370685 -0.002329383692 -854.694406326044 -0.001159955359 -854.694835720298 -0.000429394254 -854.694890682109 -0.000054961811 -854.694903434675 -0.000012752566 -854.694905009837 -0.000001575162 -854.694848097060 0.000056912777 -854.694848195291 -0.000000098231 -854.694848134135 0.000000061156 -854.694848221596 -0.000000087461 -854.694848225860 -0.000000004264 -854.694848225905 -0.000000000044 -854.694848225956 -0.000000000051 -854.694848225957 -0.000000000001 -854.694848226 19 8.524639441406e+02 -3.123883167728e+03 8.606948085218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24039838. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40864422e-01 1.66661377e-01 -2.11582761e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 7 7 6 6 6 6 6 6 1 1 1 1 0.035800340 -0.007997097 -0.000009923 0.000929179 -0.023421235 -0.000021857 -0.032792614 0.023275507 -0.000019615 -0.009494514 -0.023591028 -0.000023324 0.023530703 0.030663497 0.000017073 -0.035661237 0.022172665 0.000012399 0.004046883 -0.031811946 0.000012785 -0.027015833 -0.001411954 0.000003248 0.046934399 -0.043375449 -0.000023737 -0.003878446 0.052403548 0.000055597 -0.004796787 0.004873859 0.000000767 0.000885372 -0.002452159 -0.000000514 -0.005092319 -0.001199304 0.000003147 0.006604873 0.001871094 -0.000006047 0.052403548 0.019609186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.709083912589 -854.709156686572 -0.000072773983 -854.709138722088 0.000017964484 -854.709163116890 -0.000024394802 -854.709164410890 -0.000001294000 -854.709164466944 -0.000000056054 -854.709164486861 -0.000000019916 -854.709164487641 -0.000000000780 -854.709164487992 -0.000000000351 -854.709164488027 -0.000000000036 -854.709164488025 0.000000000002 -854.709164488 11 8.516698609181e+02 -3.100270254038e+03 8.494254247306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24038743. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 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 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 -100.725909 -14.123356 -14.075865 -14.011386 -10.022250 -9.990687 -9.960404 -9.956714 -9.953661 -9.947349 -9.204842 -7.031033 -7.016837 -7.016105 -1.008613 -0.909202 -0.828497 -0.778177 -0.762898 -0.696451 -0.618406 -0.608455 -0.572965 -0.517684 -0.470675 -0.461658 -0.449951 -0.429648 -0.403257 -0.394989 -0.382773 -0.367612 -0.325038 -0.294898 -0.290512 -0.286725 -0.245187 -0.233063 -0.223967 -0.110804 -0.061409 -0.038746 -0.006629 0.049046 0.078484 0.091019 0.103834 0.109968 0.131103 0.145001 0.159615 0.165199 0.181973 0.217656 0.223651 0.237692 0.276116 0.277177 0.298417 0.315588 0.317774 0.327236 0.331567 0.342100 0.350687 0.354237 0.371367 0.389729 0.393186 0.410077 0.427454 0.435932 0.490310 0.499413 0.522208 0.536434 0.540099 0.574410 0.583649 0.586679 0.654648 0.657660 0.659143 0.676282 0.712365 0.766487 0.802944 0.833081 0.844366 0.871936 0.896217 0.915167 0.937489 0.963150 1.078780 1.130707 1.157032 1.286089 1.319238 1.330975 1.419064 1.502579 5.853500 5.876625 5.887402 8.776102 22.273246 22.398407 22.456666 22.546328 22.599632 22.678119 31.383363 31.480312 31.538046 217.676402 137.016853 22.044907 22.046827 22.047140 15.956313 15.954236 15.955039 15.955416 15.955497 15.955815 21.398148 20.478509 20.497698 20.498295 1.936610 1.877737 2.255724 2.141309 2.211230 1.956432 1.804200 1.838486 1.637678 1.425394 1.784744 1.405560 1.260698 1.429657 1.477314 1.785290 1.631181 1.360639 1.379268 1.860918 2.427237 1.970605 1.808402 1.974155 1.433768 1.772123 1.790844 2.949426 1.736412 2.049257 1.394291 2.732833 1.488996 1.311877 1.325617 1.573855 1.554385 1.503935 1.186012 1.482174 1.808633 1.265283 1.300028 1.769825 1.922554 1.409877 1.355751 1.793713 1.569844 1.460443 1.390367 2.091019 2.459768 1.931227 2.101071 1.456660 2.850570 2.482111 2.437245 2.559300 2.441203 3.153995 2.168300 2.492925 2.807686 2.053754 2.659606 2.052948 2.033586 3.149091 3.033568 2.581702 2.525288 2.722279 2.564298 2.627044 2.988703 2.748887 2.806552 2.923853 3.254952 2.737139 2.784483 3.666200 3.284643 2.940717 3.954421 4.076194 16.517018 16.518325 16.575071 34.855656 57.409603 57.404913 57.405140 57.394865 57.391604 57.387699 80.087815 80.051784 80.068010 561.909238 8.516698609181D+02 PT250.300S 2017-07-12T10:47:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.045820 -0.236377 -0.057488 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22.59963 22.67812 31.38336 31.48031 31.53805 217.67640 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 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 -100.72591 -14.12336 -14.07587 -14.01139 -10.02225 -9.99069 -9.96040 -9.95671 -9.95366 -9.94735 -9.20484 -7.03103 -7.01684 -7.01610 -1.00861 -0.90920 -0.82850 -0.77818 -0.76290 -0.69645 -0.61841 -0.60845 -0.57297 -0.51768 -0.47068 -0.46166 -0.44995 -0.42965 -0.40326 -0.39499 -0.38277 -0.36761 -0.32504 -0.29490 -0.29051 -0.28672 -0.24519 -0.23306 -0.22397 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97485 1.01003 1.09747 0.91120 1.78292 1.80185 1.80238 0.22869 0.22710 0.22770 0.67259 0.91502 0.91470 0.56731 0.92594 0.96707 1.15933 0.83088 0.84906 0.69341 0.94722 1.00523 1.09125 0.12261 0.15968 0.40047 1.15986 0.83023 0.89329 0.77257 0.95646 1.05855 0.87925 0.05550 0.18026 0.30112 1.15994 0.83008 0.90378 0.79563 0.80651 1.13727 0.91195 -0.06881 0.21848 0.26761 1.17438 0.81413 0.77847 0.25830 0.90121 0.81032 0.86019 -0.00601 -0.08146 0.21074 1.17440 0.81413 0.76222 0.52427 0.91503 0.96090 0.73312 -0.03525 0.18146 0.21079 1.17433 0.81427 0.76222 0.43600 0.80904 0.94737 0.84961 0.00885 0.14302 0.23595 1.17442 0.81422 0.76894 0.49442 0.96419 0.83113 0.78994 0.16026 0.05487 0.24136 1.17435 0.81423 0.75503 0.47367 0.94123 0.89129 0.79137 0.09228 -0.04888 0.24342 1.17441 0.81417 0.76067 0.58499 0.79950 0.90779 0.83262 -0.04329 0.15113 0.23741 0.50763 0.22054 0.50609 0.21048 0.51219 0.22634 0.50791 0.22241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.005344 -0.259128 -0.087079 0.037564 0.279737 -0.241067 -0.180664 -0.293734 -0.127988 -0.219398 0.271828 0.283432 0.261473 0.269679 0.00000 4.52465021e-02 1.95653151e-01 -2.84448253e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1150 0.4973 0.0000 0.5104 -66.4644 -59.7800 -66.2353 11.1709 0.0003 0.0004 -2.3045 4.3799 -2.0754 11.1709 0.0003 0.0004 -77.4581 20.4519 0.0120 -21.8845 -8.1951 0.0043 -21.3420 3.2520 0.0037 -0.0011 -1689.2936 -415.2328 -69.2802 98.8948 -0.0179 72.7626 0.0000 -0.0269 -0.0040 -373.3206 -318.0147 -98.7545 0.0003 -0.0063 7.4198 0 -854.7091645 5.409E-9 5.727E-4 -1.7133195,3.256337,-1.5430176,8.3053222,0.0002051,0.0003137 C01 [X(C6H4Cl1N3)] 0.0452465 0.1956532 -0.0000028 @ 0.000154393 -0.000213421 -0.000003877 -0.001468795 -0.001137339 -0.000008774 0.000517926 -0.001361556 0.000000643 0.000186429 -0.000177441 -0.000003497 -0.000982117 0.001101426 0.000004089 -0.000635888 -0.000819741 0.000000799 0.001071948 0.000649861 0.000007633 0.000831908 0.001281119 -0.000005138 0.000353572 0.000730477 -0.000005443 -0.000041473 -0.000048758 0.000013775 0.000278484 0.000036189 0.000000077 -0.000148449 -0.000084407 0.000000015 0.000188555 -0.000033291 -0.000000087 -0.000306492 0.000076880 -0.000000214 149.53730000000002 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000138828 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.53730000000002 0 1 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11356.inp" -scrdir="/scratch/" chk=000138828-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 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 (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| 0.001528 0.000570 0.006192 0.002028 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.298185e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.4658001538 116 268 116 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.936417 0.000000 5.895753 2.295275 0.000000 2.669490 1.382673 3.625269 0.000000 4.568218 1.439667 1.360594 2.516144 0.000000 4.084164 2.436895 2.549183 2.901518 1.419193 0.000000 5.140227 1.387341 2.325711 2.471596 2.280988 3.599149 0.000000 6.153663 2.219575 1.395286 3.569495 2.188845 3.597317 1.408381 0.000000 2.786974 2.740174 3.745076 2.475579 2.420863 1.396566 4.111855 4.529811 0.000000 1.811088 2.268581 4.087857 1.334987 2.757226 2.430866 3.598679 4.439730 1.433313 0.000000 4.972108 3.432091 2.877417 3.993639 2.170761 1.092203 4.451359 4.156232 2.185611 3.443693 0.000000 5.365243 2.165323 3.391205 2.784804 3.315816 4.557815 1.084934 2.290875 4.866124 4.079678 5.472777 0.000000 7.215768 3.280312 2.164197 4.597536 3.221837 4.600605 2.240269 1.088208 5.601464 5.521012 5.039890 2.807641 0.000000 2.894640 3.828981 4.698644 3.428451 3.429335 2.181297 5.203064 5.583355 1.091367 2.188462 2.560196 5.940808 6.642951 0.000000 C6H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:9,6,8,7,10,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:;;s2;s2s3;s5;s2;s3s7;s6;s1s4s9;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 3.3386713 0.7367107 0.6035348 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= 2628 NPrTT= 13424 LenC2= 2467 LenP2D= 9004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -854.570248471809 -854.370054297869 0.200194173940 -854.645362785314 -0.275308487445 -854.672178946198 -0.026816160884 -854.706440230824 -0.034261284626 -854.708610792342 -0.002170561518 -854.709111922852 -0.000501130511 -854.709143648972 -0.000031726120 -854.709158237260 -0.000014588287 -854.709158901429 -0.000000664170 -854.709172533885 -0.000013632456 -854.709172609051 -0.000000075166 -854.709172502727 0.000000106325 -854.709172669077 -0.000000166350 -854.709172673698 -0.000000004621 -854.709172673875 -0.000000000177 -854.709172673932 -0.000000000057 -854.709172673925 0.000000000007 -854.709172674 18 8.516698428298e+02 -3.100270115018e+03 8.494252993600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24039163. IVT= 60758 IEndB= 60758 NGot= 2818572288 MDV= 2795483240 LenX= 2795483240 LenY= 2795469343 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24027143. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 4.62D+02 1.41D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 1.09D+02 2.15D+00. 42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 1.13D+00 1.62D-01. 42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 1.68D-03 6.25D-03. 39 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 4.64D-07 7.91D-05. 10 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 5.61D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 3.59D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.523 -10.090 91.828 0.004 -0.002 35.820 337.535 -24.526 208.515 0.008 -0.005 52.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.700S 2017-07-12T10:48:11.000+02:00 -100.72591 -14.12336 -14.07587 -14.01139 -10.02225 -9.99069 -9.96040 -9.95671 -9.95366 -9.94735 -9.20485 -7.03104 -7.01684 -7.01611 -1.00861 -0.90920 -0.82850 -0.77818 -0.76290 -0.69645 -0.61841 -0.60846 -0.57297 -0.51768 -0.47068 -0.46166 -0.44995 -0.42965 -0.40326 -0.39499 -0.38277 -0.36761 -0.32504 -0.29490 -0.29052 -0.28673 -0.24519 -0.23306 -0.22397 -0.11081 -0.06141 -0.03875 -0.00663 0.04904 0.07849 0.09102 0.10384 0.10997 0.13110 0.14500 0.15961 0.16519 0.18197 0.21766 0.22364 0.23769 0.27612 0.27718 0.29843 0.31559 0.31777 0.32723 0.33157 0.34211 0.35068 0.35423 0.37136 0.38973 0.39318 0.41006 0.42746 0.43593 0.49029 0.49941 0.52219 0.53643 0.54010 0.57440 0.58365 0.58667 0.65463 0.65764 0.65915 0.67627 0.71234 0.76647 0.80294 0.83308 0.84437 0.87193 0.89621 0.91516 0.93751 0.96315 1.07881 1.13072 1.15704 1.28609 1.31924 1.33097 1.41903 1.50259 5.85349 5.87662 5.88740 8.77610 22.27325 22.39841 22.45667 22.54633 22.59963 22.67812 31.38336 31.48031 31.53805 217.67640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.005344 -0.259027 -0.087052 0.037546 0.279658 -0.241060 -0.180656 -0.293743 -0.127976 -0.219431 0.271824 0.283420 0.261478 0.269675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N C C C C C C 0.005344 -0.259027 -0.087052 0.037546 0.279658 0.030764 0.102764 -0.032265 0.141699 -0.219431 0.00000 -3.42398126e-02 1.97868265e-01 2.78559277e-06 1.52522919e+02 -1.00902840e+01 9.18277756e+01 3.99545861e-03 -1.87450392e-03 3.58195530e+01 -0.0034 -0.0022 -0.0021 7.2064 13.6812 17.2200 119.4136 211.5324 234.1199 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 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 119.4048 211.5270 234.1199 327.0193 363.2774 412.7738 457.1257 577.8295 604.6257 627.6491 682.2385 731.4681 736.7050 758.4152 803.3908 870.8676 872.3212 905.6844 953.2049 1038.0362 1092.9255 1098.4267 1138.9851 1196.5576 1255.7970 1288.3453 1332.3840 1401.8592 1430.7238 1437.6041 1502.2031 1600.3193 3183.7612 3202.2018 3228.5696 3271.3950 9.6059 4.3324 8.9281 6.5377 18.5110 4.4794 4.8545 7.6541 3.8825 3.7291 9.1039 5.0706 7.0481 1.3445 1.4878 6.6034 1.3971 4.5061 1.3073 1.9158 2.0613 2.4856 1.8639 3.3463 3.5850 2.1608 2.1523 4.9043 4.9193 5.0294 5.5124 8.3106 1.0896 1.0993 1.0951 1.1050 0.0807 0.1142 0.2883 0.4119 1.4393 0.4497 0.5977 1.5057 0.8362 0.8655 2.4966 1.5985 2.2538 0.4557 0.5658 2.9507 0.6264 2.1777 0.6998 1.2162 1.4507 1.7670 1.4247 2.8228 3.3311 2.1131 2.2512 5.6785 5.9329 6.1241 7.3291 12.5399 6.5072 6.6414 6.7254 6.9677 0.6935 12.2150 0.7915 3.1722 2.6593 3.1815 15.9437 4.4887 0.0946 0.0242 14.7077 0.0000 3.1584 65.7796 55.6173 14.8972 10.2516 5.0466 0.6053 57.8598 82.2308 33.8105 14.1716 0.5489 81.3477 25.1295 16.8347 0.8914 2.3537 38.2483 66.7710 29.6177 0.3264 0.2053 5.3745 1.4128 17 7 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 0.35 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