Gaussian 09 GINC-KIMIK2023 CBGUSER 000291424 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.53279999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1605.inp" -scrdir="/scratch/" chk=000291424.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 8 6 10 7 9 10 10 20 21 7 8 13 14 15 16 17 11 18 19 12 22 1.7844 1.4689 1.3853 1.4352 1.4453 1.2139 1.3877 1.0094 1.0103 1.5355 1.5219 1.1183 1.1089 1.1063 1.1069 1.1122 1.4455 1.1152 1.1096 1.2047 1.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 10 10 20 2 2 2 7 7 8 3 3 3 6 6 14 1 1 1 6 6 16 3 3 3 11 11 18 2 2 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 9 20 21 21 7 8 13 8 13 13 6 14 15 14 15 15 6 16 17 16 17 17 11 18 19 18 19 19 4 5 5 116.5525 116.3558 120.0629 118.4656 116.6691 102.4171 108.0769 108.6585 114.2701 111.7708 111.0992 109.8308 101.9232 111.9301 112.5093 111.077 109.2675 109.0837 108.5609 108.1056 111.8987 111.0132 108.0754 112.6882 100.6989 109.7666 111.6261 111.7791 109.7463 123.897 108.8608 127.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 9 11 9 11 11 12 11 12 12 22 12 22 1 2 1 2 -1 -1 -2 -2 180.3171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6911 179.8412 179.851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 10 6 6 9 9 9 7 7 7 20 20 21 21 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 7 7 7 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 8 13 4 5 6 14 15 11 18 19 2 4 2 4 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 17 -162.2922 76.7369 -43.9203 -3.3711 174.5278 -87.2382 153.2838 36.6314 74.9149 -166.0391 -50.3647 11.1235 -171.0663 165.7777 -16.412 119.7716 -127.4491 -4.5941 -123.6256 -10.8463 112.0087 3.6241 116.4033 -120.7416 57.1111 177.2491 -61.912 -56.173 63.9649 -175.1961 176.2327 -63.6293 57.2096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4366 LenP2D= 14792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00473 0.00846 0.01131 0.01346 0.01576 0.01840 0.01965 0.03078 0.03537 0.03741 0.04075 0.04953 0.05179 0.05454 0.05573 0.05912 0.06872 0.07700 0.08727 0.10824 0.11168 0.11907 0.14148 0.15157 0.15511 0.15975 0.16045 0.16073 0.16416 0.17829 0.19442 0.20533 0.21907 0.22680 0.24043 0.24811 0.25057 0.27169 0.29580 0.31197 0.31836 0.32017 0.32431 0.32773 0.32826 0.32918 0.33017 0.34661 0.36045 0.38428 0.39366 0.41930 0.45944 0.46082 0.46339 0.47362 0.48372 0.87197 1.02490 RFO step: Lambda=-2.08947001D-07. 1 2 3 0.00222930 0.00000146 0.00000000 0.00000083 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.57672 2.80910 2.67144 2.76929 2.79219 2.37501 2.59625 1.92166 1.91969 2.90729 2.88779 2.09540 2.08432 2.09456 2.08053 2.07540 2.78907 2.08799 2.09597 2.33028 2.03149 2.01523 2.01756 2.10467 2.07130 2.10715 1.85329 1.93943 1.89114 1.99152 1.92084 1.86616 1.99991 1.80998 1.94047 1.90921 1.90222 1.89811 1.95868 1.83929 1.84989 1.93302 1.94629 1.93242 1.98059 1.82600 1.92466 1.91175 1.91877 1.89864 2.16968 1.90760 2.20588 3.16196 3.12417 3.12305 3.12705 -2.77443 1.33385 -0.71149 -0.03190 3.11734 -1.23138 2.97194 0.93507 1.58836 -2.61181 -0.57297 -0.02195 3.12749 3.13194 -0.00181 1.51417 -2.74571 -0.67248 -2.62668 -0.60337 1.46985 -0.52902 1.49429 -2.71567 1.17498 -3.05798 -0.89754 -0.91966 1.13057 -2.99218 -3.04769 -0.99746 1.16297 -0.00008 0.00000 0.00000 -0.00002 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00014 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00031 0.00003 -0.00006 -0.00004 -0.00010 -0.00004 0.00008 0.00004 0.00002 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00004 0.00008 0.00010 -0.00003 0.00004 -0.00001 0.00004 -0.00004 -0.00013 0.00019 0.00010 -0.00008 -0.00014 0.00006 -0.00005 0.00005 0.00008 -0.00013 -0.00004 0.00010 -0.00014 -0.00010 0.00002 0.00007 0.00006 0.00008 0.00013 0.00003 0.00014 -0.00014 -0.00004 -0.00012 0.00007 -0.00006 -0.00001 0.00001 -0.00040 0.00029 0.00049 0.00032 0.00039 0.00014 0.00002 0.00013 0.00063 0.00079 0.00060 0.00070 0.00061 0.00055 -0.00001 0.00010 -0.00058 -0.00047 -0.00129 -0.00135 -0.00133 -0.00120 -0.00126 -0.00124 -0.00128 -0.00133 -0.00131 0.00020 0.00003 0.00023 0.00028 0.00012 0.00031 0.00047 0.00030 0.00049 -0.00044 -0.00014 0.00006 0.00003 0.00029 0.00001 -0.00015 -0.00007 -0.00003 -0.00023 0.00005 0.00002 -0.00004 0.00006 0.00002 0.00004 -0.00016 0.00001 -0.00004 -0.00013 -0.00018 0.00017 -0.00024 0.00001 -0.00008 0.00004 -0.00023 -0.00005 -0.00006 0.00007 0.00022 0.00005 -0.00003 -0.00013 -0.00005 0.00024 0.00013 -0.00018 -0.00010 0.00004 0.00002 0.00014 -0.00003 -0.00009 -0.00012 -0.00015 -0.00025 0.00018 0.00019 0.00015 -0.00010 0.00004 0.00004 0.00009 -0.00042 -0.00039 -0.00024 0.00097 0.00108 0.00108 -0.00099 0.00136 -0.00051 -0.00070 -0.00040 -0.00068 -0.00062 -0.00065 -0.00216 0.00024 0.00054 0.00294 -0.00071 -0.00073 -0.00072 -0.00091 -0.00092 -0.00092 -0.00063 -0.00065 -0.00064 0.00001 0.00010 0.00007 0.00031 0.00039 0.00036 -0.00006 0.00003 0.00000 -0.00014 -0.00011 0.00000 -0.00001 0.00019 -0.00003 -0.00007 -0.00003 -0.00001 -0.00024 0.00000 0.00001 -0.00005 0.00007 0.00001 0.00001 -0.00011 -0.00001 -0.00001 -0.00005 -0.00008 0.00014 -0.00020 0.00001 -0.00003 0.00000 -0.00036 0.00013 0.00005 -0.00001 0.00008 0.00011 -0.00008 -0.00008 0.00003 0.00011 0.00009 -0.00008 -0.00024 -0.00005 0.00005 0.00021 0.00003 -0.00001 0.00001 -0.00012 -0.00011 0.00004 0.00015 0.00003 -0.00003 -0.00002 0.00002 0.00010 -0.00081 -0.00011 0.00025 0.00129 0.00147 0.00122 -0.00097 0.00148 0.00012 0.00009 0.00020 0.00002 -0.00001 -0.00010 -0.00218 0.00034 -0.00004 0.00247 -0.00201 -0.00208 -0.00206 -0.00210 -0.00218 -0.00215 -0.00190 -0.00198 -0.00195 0.00021 0.00013 0.00030 0.00059 0.00051 0.00067 0.00041 0.00033 0.00049 3.57658 2.80899 2.67144 2.76928 2.79238 2.37498 2.59618 1.92163 1.91969 2.90705 2.88779 2.09541 2.08426 2.09463 2.08054 2.07541 2.78896 2.08799 2.09596 2.33023 2.03141 2.01537 2.01736 2.10467 2.07127 2.10716 1.85293 1.93956 1.89118 1.99150 1.92092 1.86627 1.99983 1.80990 1.94050 1.90932 1.90231 1.89803 1.95844 1.83923 1.84993 1.93323 1.94632 1.93241 1.98060 1.82588 1.92455 1.91179 1.91892 1.89867 2.16965 1.90758 2.20590 3.16206 3.12335 3.12294 3.12730 -2.77314 1.33532 -0.71026 -0.03287 3.11882 -1.23126 2.97202 0.93527 1.58838 -2.61182 -0.57306 -0.02412 3.12783 3.13190 0.00066 1.51216 -2.74779 -0.67454 -2.62879 -0.60555 1.46770 -0.53092 1.49231 -2.71762 1.17519 -3.05784 -0.89725 -0.91907 1.13108 -2.99151 -3.04728 -0.99713 1.16347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000032 0.007852 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.893508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 8 6 10 7 9 10 10 20 21 7 8 13 14 15 16 17 11 18 19 12 22 1.8927 1.4865 1.4137 1.4654 1.4776 1.2568 1.3739 1.0169 1.0159 1.5385 1.5282 1.1088 1.103 1.1084 1.101 1.0983 1.4759 1.1049 1.1091 1.2331 1.075 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 10 10 20 2 2 2 7 7 8 3 3 3 6 6 14 1 1 1 6 6 16 3 3 3 11 11 18 2 2 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 9 20 21 21 7 8 13 8 13 13 6 14 15 14 15 15 6 16 17 16 17 17 11 18 19 18 19 19 4 5 5 115.4643 115.5979 120.5885 118.6767 120.7309 106.1855 111.1211 108.3542 114.1055 110.0558 106.9228 114.5866 103.7041 111.1808 109.3897 108.9889 108.7534 112.224 105.3833 105.9906 110.7539 111.5144 110.7196 113.4797 104.6223 110.2751 109.5353 109.9373 108.7843 124.3135 109.2972 126.3876 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 9 11 9 11 12 11 12 22 12 1 2 1 -1 -1 -2 181.1667 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 179.0016 178.9375 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 10 10 10 6 6 9 9 9 7 7 7 20 20 21 21 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 7 7 7 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 8 13 4 5 6 14 15 11 18 19 2 4 2 4 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 -158.9634 76.4241 -40.7651 -1.8277 178.6103 -70.553 170.2794 53.5755 91.0064 -149.6458 -32.8286 -1.2574 179.192 179.447 -0.1036 86.7553 -157.3173 -38.5304 -150.4978 -34.5704 84.2165 -30.3106 85.6167 -155.5964 67.3213 -175.2092 -51.4254 -52.6928 64.7768 -171.4394 -174.6198 -57.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965700 0.000000 4.452440 3.357307 0.000000 4.211362 2.295310 4.818665 0.000000 4.615724 2.255623 5.389792 2.331667 0.000000 2.697392 1.468878 2.431658 2.736973 3.617885 0.000000 3.108556 2.342078 1.435248 4.176453 4.542416 1.535500 0.000000 1.784368 2.420976 3.582462 3.086323 4.280526 1.521908 2.568086 0.000000 5.500708 3.668724 1.445348 5.030771 5.273679 3.214352 2.447617 4.626112 0.000000 3.792225 1.385310 4.449565 1.213929 1.387737 2.428150 3.629466 3.059683 4.575166 0.000000 5.755294 3.374806 2.406250 4.157009 4.540012 3.158823 3.083765 4.629209 1.445455 3.862496 0.000000 6.227186 3.592467 3.475285 3.718953 4.226687 3.593651 3.958090 4.969790 2.650189 3.626634 1.204746 0.000000 3.705801 2.111720 2.458158 2.528527 3.875313 1.118335 2.209578 2.189125 3.021345 2.597937 2.616887 2.857600 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0.000000 3.210909 2.419007 1.465447 4.229577 4.654132 1.538472 0.000000 1.892720 2.486382 3.826596 3.160942 4.327085 1.528154 2.573431 0.000000 5.466228 3.158429 1.477564 4.740392 4.591680 3.165552 2.490336 4.656711 0.000000 4.180854 1.413665 4.284481 1.256801 1.373876 2.452588 3.701154 3.130941 4.064147 0.000000 5.990649 3.122169 2.469667 3.982547 4.012652 3.322879 3.305347 4.830199 1.475915 3.507877 0.000000 6.671853 3.616555 3.564806 3.724951 3.940969 3.920087 4.276972 5.314002 2.708817 3.512260 1.233131 0.000000 3.805876 2.115966 2.618634 2.499790 3.879309 1.108838 2.183221 2.133365 3.213678 2.583116 2.989986 3.347988 0.000000 3.163411 3.352482 2.032224 4.924972 5.622620 2.170289 1.102973 2.651954 3.366395 4.571519 4.217637 5.156221 2.687480 0.000000 3.029755 2.479475 2.133032 4.672724 4.583915 2.169135 1.108393 3.019328 2.734944 3.889443 3.746602 4.793338 3.060600 1.797542 0.000000 2.429010 3.442347 4.003823 3.901158 5.341907 2.177096 2.878383 1.100968 5.084267 4.073670 5.307893 5.797492 2.454127 2.549893 3.526220 0.000000 2.435945 2.698871 4.673788 2.597942 4.000510 2.184583 3.521866 1.098254 5.315376 2.830877 5.228027 5.489824 2.527575 3.723762 3.920910 1.809384 0.000000 6.404072 4.257203 2.056289 5.790062 5.589382 4.199941 3.322451 5.659320 1.104919 5.140421 2.118912 3.240494 4.187783 4.020100 3.515912 5.987856 6.371324 0.000000 5.152010 2.857830 2.132881 4.790821 4.155153 3.252556 2.596844 4.666754 1.109138 3.870210 2.127184 3.266999 3.611248 3.588200 2.386654 5.272737 5.295313 1.800077 0.000000 5.037227 2.402853 5.088621 3.242615 1.016897 3.885680 4.613084 4.665084 4.409042 2.084104 4.073589 4.220789 4.314787 5.630954 4.319601 5.713768 4.516290 5.344117 3.755195 0.000000 5.820878 3.220986 6.039445 2.609728 1.015858 4.491923 5.603029 5.071834 5.435821 2.063728 4.670445 4.355174 4.589427 6.550081 5.588329 6.055852 4.576822 6.397505 5.060464 1.766865 0.000000 7.367826 4.283783 4.571468 3.803916 4.173832 4.634293 5.204711 5.898037 3.783705 3.836638 2.308018 1.075017 3.941047 6.049942 5.757925 6.371761 5.901845 4.273570 4.302865 4.614238 4.344003 0.000000 0.9550406 0.5998590 0.4251018 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4351 LenP2D= 14729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.85D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1012.14278598191 -1012.11642197865 0.026364003256 -1012.28833163686 -0.171909658202 -1012.28223823066 0.006093406201 -1012.35764013416 -0.075401903501 -1012.36472340208 -0.007083267926 -1012.36520500843 -0.000481606348 -1012.36531741089 -0.000112402463 -1012.36533832835 -0.000020917458 -1012.36549733383 -0.000159005475 -1012.36549731732 0.000000016511 -1012.36549756644 -0.000000249127 -1012.36549762893 -0.000000062492 -1012.36549765131 -0.000000022377 -1012.36549765327 -0.000000001956 -1012.36549765333 -0.000000000065 -1012.36549765334 -0.000000000006 -1012.36549765333 0.000000000014 -1012.36549765 18 1.009268683695e+03 -4.032851780807e+03 1.188207607534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16907244e-01 8.71736837e-01 5.34702050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027920757 -0.015591687 0.025421164 0.002510752 0.008976847 0.010994750 -0.015879088 -0.014065764 0.004272632 -0.007391392 -0.010868175 -0.063035797 0.003852257 -0.005279910 -0.004263508 0.003839675 0.002480340 -0.000123305 -0.004149122 -0.016152307 -0.000536633 -0.018036082 0.002141343 -0.035035409 -0.017050227 -0.009336925 0.010638573 0.012390628 0.023668501 0.049320319 -0.009966145 -0.014360848 0.030712075 0.003923940 0.014044244 -0.017372571 0.004589137 -0.006647765 0.006152177 0.006961011 0.003200936 -0.001547541 0.002460342 0.000173365 -0.001274670 -0.000253229 0.003161276 0.002585456 -0.004453040 -0.000647937 0.006453010 0.004503897 0.009606411 0.001292170 -0.001378366 0.003129179 0.000087384 -0.002861647 -0.000852370 0.009119542 0.000536196 0.003964017 -0.007480674 0.007929746 0.019257228 -0.026379143 0.063035797 0.015314569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.38571083401 -1012.38587592521 -0.000165091207 -1012.38587072962 0.000005195594 -1012.38587712592 -0.000006396303 -1012.38580798145 0.000069144472 -1012.38580779283 0.000000188624 -1012.38580825265 -0.000000459824 -1012.38580841892 -0.000000166266 -1012.38580849353 -0.000000074614 -1012.38580849460 -0.000000001068 -1012.38580849467 -0.000000000071 -1012.38580849467 -0.000000000006 -1012.38580849 12 1.008496194980e+03 -4.004057130105e+03 1.174269373893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689276 -18.807086 -18.776428 -18.752757 -14.035077 -10.056932 -9.979010 -9.975538 -9.962749 -9.957872 -9.918975 -9.911034 -9.167926 -6.993712 -6.980139 -6.979778 -1.014142 -0.945732 -0.931848 -0.847630 -0.777350 -0.721038 -0.698456 -0.648878 -0.613263 -0.586900 -0.531645 -0.510847 -0.491848 -0.475689 -0.456260 -0.441274 -0.434695 -0.420126 -0.408340 -0.392317 -0.385828 -0.378673 -0.357640 -0.347312 -0.314014 -0.286647 -0.265772 -0.256652 -0.253918 -0.250888 -0.243780 -0.241453 -0.235341 -0.221031 -0.033026 -0.022756 -0.013702 0.005917 0.034710 0.064944 0.072487 0.087347 0.095016 0.099775 0.106045 0.112155 0.134658 0.138884 0.148811 0.159498 0.165989 0.175710 0.190417 0.200217 0.208249 0.221269 0.234863 0.254259 0.256855 0.263315 0.277514 0.294416 0.298002 0.319304 0.329770 0.343393 0.363135 0.366205 0.387913 0.393069 0.408765 0.431809 0.440244 0.449589 0.460457 0.472078 0.488586 0.526352 0.536422 0.559518 0.576485 0.591425 0.628884 0.683321 0.709198 0.730448 0.758558 0.783674 0.785931 0.806849 0.813658 0.843765 0.855611 0.870409 0.884766 0.914391 0.921380 0.945355 0.961205 0.968030 0.989753 1.025245 1.075929 1.088165 1.102700 1.116387 1.143988 1.166648 1.210072 1.238782 1.308191 1.376767 1.412992 1.670711 1.679262 1.755208 5.902941 5.915752 5.932291 8.662293 22.311423 22.359202 22.452885 22.561573 22.596747 22.614112 22.750337 31.438632 41.499012 41.526307 41.538550 217.534766 137.017152 29.115997 29.118081 29.117584 22.045941 15.960261 15.958876 15.959251 15.956921 15.958015 15.952668 15.956185 21.398340 20.479752 20.497296 20.497882 2.411244 2.481670 2.758895 2.072554 2.262380 1.897067 2.048110 1.804710 1.815566 1.800623 1.688285 1.464245 1.392566 1.498663 1.358235 1.359478 1.382474 1.426423 1.402026 1.974024 1.648459 1.543438 1.401689 1.981310 2.059357 2.065389 2.306900 2.095883 2.337397 1.566268 1.905335 1.293256 2.440400 2.313575 2.381536 1.708180 2.350147 1.336002 1.861984 1.865843 1.779217 1.539852 1.626200 1.356936 1.279848 1.466467 1.505257 1.616128 1.721320 1.357486 1.407118 1.302744 1.588189 1.394915 1.347222 1.692818 1.731573 1.558586 1.536450 1.793794 1.728639 1.829205 1.553600 1.872124 1.919424 1.802979 1.667896 1.720425 1.722228 1.845075 2.289151 1.965757 2.093552 1.857266 2.278611 2.119235 2.415746 2.182004 1.912364 2.549978 1.881676 2.309007 2.911447 2.560771 2.926003 2.921611 3.076428 2.775378 2.782704 2.631962 2.866571 3.294839 3.082171 2.886511 3.059844 3.066457 3.030717 3.013274 2.977426 3.060101 2.879584 3.034266 2.724267 3.055855 2.880539 2.825041 2.715758 2.963816 2.896788 2.794889 3.259817 3.437404 2.976344 5.120900 5.098821 5.337279 16.521732 16.552778 16.536448 34.759102 57.386328 57.386326 57.409821 57.382718 57.386378 57.383669 57.439798 80.074110 105.849317 105.842728 105.846434 561.713345 1.008496194980D+03 PT1411.200S 2018-04-11T06:18:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C H H H H H H H H H H -0.005971 -0.293299 -0.236625 -0.261405 -0.613010 0.045573 -0.360570 -0.702939 -0.404578 0.309340 0.259733 -0.493597 0.292233 0.240749 0.225439 0.275061 0.311774 0.243971 0.215362 0.329444 0.327559 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97392 1.01243 1.08064 0.92942 1.79691 1.80095 1.78956 0.22827 0.22794 0.22873 0.84337 0.89508 0.75131 0.87658 0.95325 0.71130 1.13238 0.85933 0.94670 0.90511 1.20918 1.06212 1.15017 0.40336 0.27861 0.36492 1.13242 0.85935 0.94997 0.89902 1.07156 0.97780 1.35246 0.30566 0.20171 0.49356 1.13251 0.85920 0.97234 0.85425 1.12470 1.22146 1.03923 0.41770 0.42576 0.24262 1.15906 0.83137 0.82282 0.71286 1.14607 1.01400 0.99885 0.45670 0.26375 0.21050 1.17446 0.81403 0.74991 0.52244 0.86631 0.73478 0.94511 0.02123 -0.02475 0.12903 1.17440 0.81412 0.74491 0.62886 0.75987 0.90966 0.92275 0.07760 0.18206 0.14223 1.17445 0.81405 0.73037 0.80605 0.88445 0.92037 0.78781 0.18971 0.19568 0.13180 1.17436 0.81421 0.74492 0.65255 0.99219 0.72180 0.90025 0.19247 0.04941 0.13343 1.17457 0.81436 0.80436 0.12642 0.78706 0.82559 0.83993 0.12898 0.08294 0.08869 1.17459 0.81404 0.76577 0.26252 0.78588 0.84298 0.90151 0.16335 0.08829 -0.04442 1.17454 0.81414 0.74170 0.57191 0.80912 0.82679 0.91275 0.24731 0.20796 0.17868 0.50312 0.21898 0.51276 0.25065 0.50912 0.26954 0.50860 0.22153 0.50633 0.18219 0.50906 0.24784 0.50805 0.27190 0.48701 0.17525 0.48759 0.17108 0.49805 0.22101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C H H H H H H H H H H -0.067545 -0.311869 -0.243506 -0.289760 -0.615983 0.067438 -0.356464 -0.634740 -0.375593 0.327107 0.245482 -0.484915 0.277903 0.236593 0.221344 0.269870 0.311482 0.243101 0.220050 0.337742 0.341332 0.280932 0.00000 1.91644113e-01 1.07593232e+00 4.05134605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4871 2.7347 1.0297 2.9625 -82.1733 -68.0596 -78.3490 7.3895 -0.4164 4.2932 -5.9793 8.1344 -2.1550 7.3895 -0.4164 4.2932 -35.1824 81.3678 -9.0149 -5.0343 51.9821 -9.7462 -30.0039 27.6446 -30.4353 5.5819 -1423.4182 -1409.4087 -563.2226 297.0459 39.4304 366.6328 175.7904 98.2811 189.0553 -459.2517 -312.5047 -295.7993 78.6929 14.8606 64.4248 0 -1012.3858085 9.552E-9 3.672E-5 -4.4454828,6.0477032,-1.6022205,5.4938825,-0.3095972,3.1919008 C01 [X(C7H10Cl1N1O3)] 0.1916441 1.0759323 0.4051346 @ -0.000045856 0.000037330 -0.000060469 -0.000009012 -0.000004329 0.000030406 -0.000032766 -0.000099360 -0.000017364 0.000028265 -0.000010899 -0.000002118 0.000040221 -0.000040848 0.000011501 -0.000009073 0.000008007 0.000002202 0.000065559 0.000010271 -0.000046456 0.000058119 -0.000063139 0.000054971 0.000050165 0.000108720 -0.000009651 -0.000123670 0.000083559 -0.000016186 -0.000014630 -0.000040363 0.000043235 -0.000040932 -0.000001062 -0.000010492 -0.000000772 -0.000002595 0.000005249 0.000010856 0.000013763 0.000003231 0.000025177 -0.000003452 0.000019665 0.000013417 -0.000003660 -0.000017963 -0.000016270 0.000012259 -0.000018533 0.000012122 -0.000023498 0.000003451 0.000003271 -0.000018663 0.000021221 -0.000013141 0.000011281 0.000003017 -0.000015946 0.000021551 -0.000009212 0.000014895 0.000005128 0.000010297 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291424 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6125.inp" -scrdir="/scratch/" chk=000291424-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000050 0.040982 0.011965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.855408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.9057667547 148 340 148 50 50 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293304 0.000000 4.674996 3.188287 0.000000 4.582911 2.362439 4.765841 0.000000 5.006309 2.273688 5.144669 2.348570 0.000000 2.847031 1.486515 2.527949 2.778217 3.639548 0.000000 3.210909 2.419007 1.465447 4.229577 4.654131 1.538472 0.000000 1.892719 2.486382 3.826596 3.160942 4.327084 1.528153 2.573431 0.000000 5.466228 3.158429 1.477564 4.740392 4.591680 3.165553 2.490336 4.656711 0.000000 4.180854 1.413665 4.284481 1.256801 1.373876 2.452589 3.701155 3.130942 4.064147 0.000000 5.990649 3.122170 2.469668 3.982547 4.012653 3.322881 3.305347 4.830199 1.475914 3.507878 0.000000 6.671853 3.616556 3.564807 3.724951 3.940969 3.920089 4.276973 5.314003 2.708817 3.512261 1.233132 0.000000 3.805876 2.115967 2.618634 2.499790 3.879309 1.108839 2.183221 2.133365 3.213677 2.583117 2.989986 3.347989 0.000000 3.163411 3.352482 2.032223 4.924972 5.622620 2.170289 1.102973 2.651953 3.366395 4.571519 4.217637 5.156222 2.687480 0.000000 3.029755 2.479476 2.133031 4.672723 4.583914 2.169135 1.108392 3.019328 2.734944 3.889443 3.746602 4.793339 3.060599 1.797542 0.000000 2.429009 3.442347 4.003822 3.901157 5.341906 2.177095 2.878383 1.100967 5.084267 4.073669 5.307894 5.797492 2.454127 2.549893 3.526220 0.000000 2.435944 2.698871 4.673788 2.597942 4.000510 2.184582 3.521866 1.098255 5.315376 2.830877 5.228028 5.489824 2.527575 3.723762 3.920910 1.809383 0.000000 6.404071 4.257203 2.056289 5.790062 5.589382 4.199941 3.322451 5.659320 1.104919 5.140421 2.118911 3.240494 4.187783 4.020100 3.515912 5.987856 6.371324 0.000000 5.152010 2.857830 2.132881 4.790821 4.155154 3.252556 2.596844 4.666754 1.109139 3.870210 2.127184 3.267000 3.611248 3.588200 2.386654 5.272737 5.295313 1.800077 0.000000 5.037227 2.402853 5.088621 3.242616 1.016898 3.885681 4.613084 4.665085 4.409043 2.084104 4.073590 4.220790 4.314788 5.630954 4.319601 5.713768 4.516291 5.344117 3.755196 0.000000 5.820878 3.220986 6.039446 2.609729 1.015858 4.491923 5.603029 5.071835 5.435821 2.063727 4.670445 4.355174 4.589428 6.550081 5.588329 6.055852 4.576823 6.397504 5.060464 1.766865 0.000000 7.367825 4.283783 4.571469 3.803916 4.173832 4.634294 5.204712 5.898038 3.783705 3.836638 2.308018 1.075017 3.941047 6.049942 5.757925 6.371761 5.901844 4.273570 4.302865 4.614238 4.344003 0.000000 C7H10ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,1,5,4,3,2/CRV:1.2,2.2,7.3,10.1/rA:22ClOOO1NCCCCC3C2C2HHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s3;s2s4s5;s9;s11;s6;s7;s7;s8;s8;s9;s9;s5;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9550406 0.5998590 0.4251018 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= 4656 NPrTT= 23286 LenC2= 4351 LenP2D= 14729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.85D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1012.16925489354 -1012.09182150347 0.077433390070 -1012.29891797162 -0.207096468153 -1012.28782065106 0.011097320563 -1012.35649420207 -0.068673551010 -1012.38460622219 -0.028112020120 -1012.38555354189 -0.000947319699 -1012.38579635911 -0.000242817225 -1012.38583480226 -0.000038443146 -1012.38581491751 0.000019884753 -1012.38581465821 0.000000259301 -1012.38581528413 -0.000000625922 -1012.38581538431 -0.000000100186 -1012.38581543658 -0.000000052264 -1012.38581543895 -0.000000002374 -1012.38581543913 -0.000000000183 -1012.38581543924 -0.000000000108 -1012.38581543926 -0.000000000017 -1012.38581544 18 1.008496195033e+03 -4.004057012799e+03 1.174269235572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.10D-15 1.45D-09 XBig12= 1.08D+02 5.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.10D-15 1.45D-09 XBig12= 4.67D+01 1.39D+00. 66 vectors produced by pass 2 Test12= 7.10D-15 1.45D-09 XBig12= 2.77D-01 9.57D-02. 66 vectors produced by pass 3 Test12= 7.10D-15 1.45D-09 XBig12= 1.38D-04 1.16D-03. 47 vectors produced by pass 4 Test12= 7.10D-15 1.45D-09 XBig12= 2.04D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 7.10D-15 1.45D-09 XBig12= 2.88D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.45D-09 XBig12= 4.80D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.071 15.582 97.235 5.863 6.439 84.900 152.645 39.552 165.118 23.058 27.277 169.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.100S 2018-04-11T06:22:00.000+02:00 -100.68928 -18.80709 -18.77644 -18.75275 -14.03509 -10.05694 -9.97902 -9.97554 -9.96275 -9.95788 -9.91896 -9.91102 -9.16793 -6.99371 -6.98014 -6.97978 -1.01414 -0.94574 -0.93185 -0.84763 -0.77735 -0.72104 -0.69846 -0.64888 -0.61327 -0.58690 -0.53165 -0.51085 -0.49185 -0.47569 -0.45627 -0.44128 -0.43469 -0.42013 -0.40834 -0.39232 -0.38583 -0.37868 -0.35764 -0.34731 -0.31401 -0.28665 -0.26577 -0.25666 -0.25392 -0.25089 -0.24378 -0.24145 -0.23534 -0.22104 -0.03303 -0.02275 -0.01371 0.00592 0.03470 0.06493 0.07248 0.08734 0.09501 0.09978 0.10604 0.11214 0.13465 0.13888 0.14880 0.15950 0.16597 0.17571 0.19041 0.20022 0.20823 0.22127 0.23485 0.25430 0.25685 0.26333 0.27750 0.29440 0.29797 0.31930 0.32977 0.34338 0.36313 0.36619 0.38790 0.39304 0.40879 0.43179 0.44023 0.44961 0.46045 0.47207 0.48858 0.52635 0.53641 0.55952 0.57647 0.59139 0.62888 0.68333 0.70916 0.73045 0.75854 0.78366 0.78592 0.80686 0.81364 0.84376 0.85560 0.87039 0.88475 0.91439 0.92138 0.94535 0.96119 0.96803 0.98974 1.02524 1.07592 1.08816 1.10270 1.11638 1.14397 1.16666 1.21004 1.23878 1.30820 1.37677 1.41299 1.67071 1.67926 1.75520 5.90290 5.91578 5.93227 8.66230 22.31143 22.35920 22.45288 22.56157 22.59674 22.61411 22.75035 31.43863 41.49900 41.52630 41.53855 217.53477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C H H H H H H H H H H -0.067592 -0.311779 -0.243484 -0.289716 -0.615952 0.067202 -0.356490 -0.634598 -0.375609 0.326939 0.245713 -0.485027 0.277937 0.236630 0.221370 0.269856 0.311451 0.243083 0.220033 0.337740 0.341351 0.280942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N C C C C C C C -0.067592 -0.311779 -0.243484 -0.289716 0.063139 0.345139 0.101510 -0.053291 0.087507 0.326939 0.245713 -0.204085 0.00000 6.48460774e-01 4.68586836e-01 -8.47653824e-01 1.04070658e+02 1.55816730e+01 9.72348120e+01 5.86311270e+00 6.43884845e+00 8.48998253e+01 -6.9892 -2.5500 -0.0014 0.0015 0.0019 6.7064 30.8925 56.2909 60.2002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5635 56.2556 60.1902 67.4060 72.4979 106.0349 163.9567 193.2431 198.0446 270.9415 289.7604 317.6046 363.2981 430.2699 443.5065 502.5609 510.9113 529.9652 572.5830 617.1642 631.3757 655.8989 675.5180 703.2367 774.2907 835.2018 889.2028 932.3991 944.8764 959.4957 998.1643 1024.4818 1049.9658 1058.7940 1120.9758 1161.8525 1228.0612 1245.1456 1273.3108 1293.1661 1308.8851 1342.3833 1356.0410 1372.2921 1432.3908 1438.5515 1447.6478 1589.0089 1688.1626 2136.5925 2973.0219 2989.5822 3011.0748 3050.3306 3063.7680 3086.4952 3152.0681 3422.5572 3559.2591 3716.2134 5.7806 8.5262 5.0601 4.7447 3.9477 7.2318 4.4360 4.6339 7.6395 3.6848 4.1439 2.6328 3.0411 3.5632 2.3857 1.2213 1.0563 6.4676 5.3692 4.8079 1.2383 5.4948 1.2619 10.6402 3.4148 4.7665 1.7820 4.4537 4.8633 2.1299 2.3673 2.3200 3.6951 2.0177 2.1878 1.1594 1.1928 1.4337 1.2033 1.5894 1.3767 1.2728 1.7314 1.2857 1.0803 1.0851 1.0931 1.2213 7.1357 5.9960 1.0608 1.0649 1.0815 1.1002 1.0593 1.0997 1.1093 1.1594 1.0447 1.1058 0.0032 0.0159 0.0108 0.0127 0.0122 0.0479 0.0703 0.1020 0.1765 0.1594 0.2050 0.1565 0.2365 0.3887 0.2765 0.1817 0.1624 1.0703 1.0371 1.0790 0.2908 1.3928 0.3393 3.1003 1.2062 1.9590 0.8302 2.2812 2.5582 1.1553 1.3897 1.4346 2.4001 1.3327 1.6198 0.9221 1.0599 1.3096 1.1494 1.5660 1.3896 1.3513 1.8758 1.4265 1.3059 1.3230 1.3497 1.8169 11.9816 16.1272 5.5242 5.6075 5.7772 6.0316 5.8584 6.1725 6.4935 8.0015 7.7974 8.9975 0.4917 0.7764 2.9933 1.3921 12.2711 3.6053 9.5844 0.6229 4.3874 1.6347 7.2408 14.3227 6.6378 15.7695 2.1521 308.4423 1.4580 13.4357 28.2797 9.7734 63.2699 11.6117 56.3857 37.5130 8.4533 21.3211 3.5190 27.3209 88.0719 11.5188 47.1968 44.0999 118.2679 10.5380 9.1507 27.3353 6.1903 34.0577 17.9749 186.6560 74.4752 12.3360 87.6591 5.5697 5.1569 24.6118 19.6228 81.2573 336.4938 0.8022 37.2316 29.0026 4.7466 14.8578 10.3095 18.0368 3.6882 53.4080 66.3147 49.6164 17 8 8 8 7 6 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