Gaussian 09 GINC-KIMIK2023 CBGUSER 000239687 EM64L-G09RevD.01 4-Feb-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 181.53609999999992 0 1 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8954.inp" -scrdir="/scratch/" chk=000239687.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 000239687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 12 12 12 11 10 12 10 7 9 9 11 9 14 15 8 10 11 13 16 17 18 1.7167 1.3638 1.4574 1.2096 1.351 1.3935 1.3948 1.35 1.3721 1.0084 1.0086 1.4042 1.5126 1.4054 1.0909 1.096 1.0944 1.0944 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 10 7 9 9 9 14 4 4 8 7 7 11 4 4 5 2 2 3 1 1 5 2 2 2 16 16 17 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 14 15 15 8 10 10 11 13 13 5 6 6 3 7 7 5 8 8 16 17 18 17 18 18 115.8208 116.2257 115.8817 120.4082 120.3307 119.261 123.3236 118.7429 117.9334 116.398 121.3527 122.2493 124.5055 117.8241 117.6704 122.9851 111.7356 125.2794 117.0334 119.3011 123.6654 101.9638 109.719 109.7278 112.0813 112.0815 110.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 12 12 10 10 10 9 9 7 7 11 11 9 9 14 14 15 15 4 4 10 10 4 4 8 8 7 7 13 13 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 12 12 12 7 7 9 9 9 9 11 11 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 3 7 16 17 18 8 10 5 6 4 6 1 8 4 5 4 5 11 13 11 13 2 3 2 3 1 5 1 5 0.0021 -179.9957 -179.938 61.1049 -60.9767 0.0117 -179.9881 -0.0297 -179.9949 0.027 179.9923 179.985 -0.0063 179.9149 -0.0528 0.0537 -179.914 0.0064 -179.9976 -179.9937 0.0022 0.0183 -179.9795 -179.9816 0.0207 179.9995 -0.0094 0.0036 179.9947 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 84 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3553 LenP2D= 12215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.59D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00932 0.01584 0.01818 0.01936 0.02025 0.02060 0.02061 0.02091 0.02133 0.02169 0.02170 0.05068 0.08961 0.10278 0.10660 0.15058 0.16005 0.16021 0.16024 0.16076 0.17298 0.23331 0.24136 0.25000 0.25000 0.25001 0.25037 0.25387 0.26533 0.28925 0.31413 0.34149 0.34308 0.34646 0.34844 0.39106 0.40936 0.43458 0.44955 0.46146 0.46284 0.47122 0.49531 0.51768 0.54408 0.55670 0.85996 RFO step: Lambda=-1.85197577D-06. 1 2 3 0.00139673 0.00000260 0.00000000 0.00000162 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.44378 2.60983 2.80578 2.37401 2.57288 2.59655 2.61227 2.52451 2.58662 1.92119 1.92143 2.68079 2.85100 2.66682 2.05889 2.07521 2.08394 2.08394 2.00969 2.02239 2.02254 2.08453 2.07555 2.12311 2.15179 2.08372 2.04767 2.00611 2.11448 2.16260 2.19032 2.05115 2.04171 2.16122 1.97169 2.15027 2.04023 2.06973 2.17323 1.82270 1.92255 1.92262 1.94427 1.94429 1.90632 0.00250 3.13912 -3.14101 1.05265 -1.05142 0.00002 3.14155 -0.00016 -3.14116 0.00013 3.14113 3.14141 0.00004 3.14133 0.00028 -0.00027 -3.14132 0.00012 -3.14156 -3.14141 0.00009 0.00229 3.13895 -3.13936 -0.00270 -3.14153 -0.00015 0.00016 3.14154 -0.00030 0.00020 0.00012 -0.00003 0.00010 -0.00027 0.00000 0.00024 0.00009 0.00006 0.00010 -0.00007 0.00026 0.00011 0.00003 0.00005 0.00008 0.00009 0.00007 -0.00007 -0.00001 0.00000 0.00006 -0.00005 0.00006 0.00006 -0.00012 0.00003 0.00006 -0.00009 0.00015 -0.00008 -0.00006 0.00011 -0.00006 -0.00005 -0.00001 0.00016 -0.00015 0.00020 0.00006 0.00003 -0.00011 -0.00010 -0.00007 -0.00014 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 0.00015 -0.00013 0.00015 0.00000 0.00001 -0.00001 0.00000 -0.00230 0.00059 -0.00040 0.00012 0.00001 0.00014 -0.00063 0.00110 0.00025 0.00011 0.00012 -0.00006 0.00038 0.00014 0.00009 0.00009 0.00024 0.00025 -0.00030 -0.00042 0.00007 -0.00001 -0.00005 0.00006 0.00009 0.00034 -0.00042 0.00048 0.00000 -0.00049 0.00057 -0.00052 -0.00006 0.00017 -0.00033 0.00015 -0.00029 0.00108 -0.00079 0.00059 0.00033 0.00030 -0.00044 -0.00042 -0.00031 -0.00241 0.00238 0.00006 0.00007 0.00005 0.00006 0.00015 -0.00010 0.00002 0.00007 -0.00005 -0.00002 -0.00001 -0.00009 0.00002 -0.00002 0.00009 -0.00001 0.00002 -0.00010 -0.00006 -0.00216 0.00259 -0.00208 0.00267 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 -0.00013 0.00036 -0.00035 0.00007 -0.00048 0.00044 -0.00021 0.00002 -0.00001 0.00007 -0.00017 0.00048 0.00009 0.00002 0.00005 0.00001 0.00001 0.00046 -0.00007 -0.00004 0.00004 0.00042 -0.00046 0.00013 -0.00003 -0.00010 -0.00004 0.00031 -0.00026 0.00005 0.00005 -0.00010 0.00019 -0.00005 -0.00014 0.00013 -0.00010 -0.00003 0.00054 0.00003 0.00003 -0.00025 -0.00025 -0.00008 -0.00014 0.00014 -0.00007 -0.00010 -0.00004 -0.00021 -0.00031 0.00066 -0.00113 -0.00054 0.00124 0.00047 -0.00004 0.00093 -0.00070 0.00069 -0.00095 -0.00028 -0.00014 -0.00018 -0.00004 -0.00009 0.00018 -0.00019 0.00009 -0.00010 0.00041 -0.00024 0.00027 -0.00230 0.00046 -0.00005 -0.00023 0.00007 -0.00033 -0.00019 0.00089 0.00027 0.00010 0.00019 -0.00023 0.00086 0.00024 0.00011 0.00014 0.00025 0.00025 0.00017 -0.00049 0.00003 0.00003 0.00037 -0.00040 0.00022 0.00030 -0.00052 0.00044 0.00031 -0.00075 0.00062 -0.00046 -0.00016 0.00037 -0.00037 0.00001 -0.00016 0.00098 -0.00082 0.00113 0.00036 0.00033 -0.00068 -0.00067 -0.00039 -0.00254 0.00252 -0.00001 -0.00003 0.00001 -0.00015 -0.00016 0.00056 -0.00111 -0.00047 0.00119 0.00045 -0.00005 0.00085 -0.00068 0.00066 -0.00086 -0.00029 -0.00012 -0.00028 -0.00010 -0.00225 0.00277 -0.00226 0.00276 -0.00011 0.00040 -0.00029 0.00022 3.44148 2.61029 2.80574 2.37378 2.57295 2.59622 2.61208 2.52541 2.58689 1.92128 1.92162 2.68056 2.85186 2.66706 2.05900 2.07535 2.08419 2.08419 2.00986 2.02190 2.02256 2.08456 2.07592 2.12271 2.15200 2.08403 2.04715 2.00655 2.11479 2.16185 2.19095 2.05069 2.04155 2.16159 1.97132 2.15028 2.04007 2.07071 2.17241 1.82383 1.92291 1.92295 1.94359 1.94362 1.90593 -0.00004 -3.14155 -3.14102 1.05262 -1.05141 -0.00013 3.14139 0.00040 3.14092 -0.00034 -3.14086 -3.14132 -0.00001 -3.14101 -0.00040 0.00039 3.14101 -0.00017 3.14151 3.14149 -0.00002 0.00004 -3.14147 3.14157 0.00006 3.14155 0.00025 -0.00013 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000101 0.005840 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541296e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 12 12 12 11 10 12 10 7 9 9 11 9 14 15 8 10 11 13 16 17 18 1.8224 1.3811 1.4848 1.2563 1.3615 1.374 1.3824 1.3359 1.3688 1.0166 1.0168 1.4186 1.5087 1.4112 1.0895 1.0982 1.1028 1.1028 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 7 9 9 9 14 4 4 8 7 7 11 4 4 5 2 2 3 1 1 5 2 2 2 16 16 17 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 14 15 15 8 10 10 11 13 13 5 6 6 3 7 7 5 8 8 16 17 18 17 18 18 115.1467 115.8744 115.8827 119.4347 118.9202 121.6451 123.2883 119.3885 117.3231 114.9416 121.1507 123.9077 125.4963 117.5224 116.9813 123.8286 112.9697 123.2011 116.8964 118.5869 124.5166 104.4332 110.1538 110.1583 111.3985 111.3999 109.2241 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 12 12 10 10 10 9 9 7 7 11 11 9 9 14 14 15 15 4 4 10 10 4 4 8 8 7 7 13 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 12 12 12 7 7 9 9 9 9 11 11 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 3 7 16 17 18 8 10 5 6 4 6 1 8 4 5 4 5 11 13 11 13 2 3 2 3 1 5 1 0.1433 -180.1417 -179.9667 60.3125 -60.2419 0.0012 179.9978 -0.0091 180.025 0.0076 -180.0263 -180.0102 0.0021 -180.0152 0.0159 -0.0156 180.0156 0.007 180.0016 180.0103 0.0049 0.1313 -180.1517 180.1281 -0.1549 180.0037 -0.0089 0.0093 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 0 181.53609999999992 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.337081 0.000000 5.423727 2.262596 0.000000 4.490963 2.668612 3.591935 0.000000 2.622255 4.978368 5.077383 2.467665 0.000000 4.988773 4.865198 5.943137 2.368417 2.367641 0.000000 3.978093 2.382435 2.421660 1.350996 2.781339 3.578332 0.000000 2.698840 3.666810 2.880142 2.425138 2.429258 4.111395 1.404188 0.000000 3.905581 4.062015 4.747989 1.393481 1.394810 1.372118 2.330417 2.739277 0.000000 5.197633 1.363848 1.209562 2.465474 4.293722 4.833860 1.512608 2.499934 3.727698 0.000000 1.716683 4.769641 4.279343 2.774287 1.350011 3.574229 2.387844 1.405424 2.326359 3.772255 0.000000 7.584425 1.457423 2.673733 4.125265 6.413633 6.276628 3.732213 4.885591 5.518745 2.390750 6.103268 0.000000 2.885448 4.044462 2.600590 3.407561 3.416482 5.202311 2.180818 1.090935 3.830196 2.710766 2.191261 5.035467 0.000000 5.049504 5.854434 6.805934 3.291565 2.556528 1.008390 4.398009 4.702967 2.073698 5.740629 3.893065 7.275430 5.779648 0.000000 5.905635 4.671376 6.102940 2.557601 3.291114 1.008621 3.895857 4.701973 2.073109 4.923911 4.393407 5.994055 5.776502 1.740243 0.000000 8.333110 1.996889 3.721426 4.456630 6.878979 6.358302 4.376068 5.655168 5.818202 3.237552 6.760338 1.096010 5.944487 7.366429 5.907864 0.000000 7.752105 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0.000000 8.510209 2.055055 3.791607 4.596024 6.987871 6.510975 4.465001 5.736159 5.947617 3.294490 6.849645 1.098155 5.988342 7.527590 6.047885 0.000000 7.859295 2.132812 2.712721 4.699900 6.823254 6.890105 4.117356 5.116792 6.044525 2.713464 6.391664 1.102774 5.102054 7.873833 6.652057 1.818170 0.000000 7.855711 2.132866 2.710094 4.698681 6.820620 6.888774 4.115608 5.114049 6.042640 2.713021 6.388687 1.102771 5.099104 7.872208 6.651467 1.818182 1.798070 0.000000 1.2936911 0.4756672 0.3485725 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3546 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.62D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1006.00324372525 -1005.95697678511 0.046266940135 -1006.16203696228 -0.205060177170 -1006.10558689054 0.056450071738 -1006.22562818415 -0.120041293606 -1006.23766793248 -0.012039748325 -1006.23875972523 -0.001091792759 -1006.23902536419 -0.000265638959 -1006.23905131756 -0.000025953364 -1006.23905299012 -0.000001672563 -1006.23897239980 0.000080590325 -1006.23897229093 0.000000108870 -1006.23897250526 -0.000000214331 -1006.23897257966 -0.000000074405 -1006.23897259136 -0.000000011696 -1006.23897259258 -0.000000001224 -1006.23897259270 -0.000000000118 -1006.23897259270 -0.000000000003 -1006.23897259270 0.000000000003 -1006.23897259 19 1.003027775786e+03 -3.871965686445e+03 1.112061931832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47384134e-01 1.25624687e+00 1.27570093e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.031031945 -0.030964303 0.000002483 0.007335732 0.016607820 -0.000013129 -0.019604235 -0.067563674 0.000026188 0.015531614 0.016275617 -0.000043330 -0.007037579 0.010606400 -0.000029311 -0.001914056 -0.007902205 0.000010603 -0.004511652 -0.000408470 -0.000006341 -0.001121006 -0.010509419 0.000006015 -0.006425197 -0.013463694 0.000097254 0.028090951 0.051261180 -0.000011504 -0.022032361 0.033781082 -0.000018863 -0.002508939 0.008130853 -0.000013944 -0.001020250 0.000442198 0.000002051 0.008490957 -0.001687525 -0.000014945 -0.008210871 0.002796012 -0.000012456 -0.006840296 -0.000637468 0.000004770 -0.004631419 -0.003378490 0.003179140 -0.004623336 -0.003385915 -0.003164678 0.067563674 0.015922191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.24843029199 -1006.24847589795 -0.000045605960 -1006.24847586366 0.000000034292 -1006.24847629461 -0.000000430952 -1006.24847634405 -0.000000049443 -1006.24847636216 -0.000000018103 -1006.24847636297 -0.000000000816 -1006.24847636302 -0.000000000041 -1006.24847636302 -0.000000000008 -1006.24847636301 0.000000000018 -1006.24847636 10 1.002602881345e+03 -3.856461105727e+03 1.104576595251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.712570 -18.821506 -18.774861 -14.037818 -14.029749 -14.022654 -10.045087 -10.032692 -10.018252 -9.986129 -9.959401 -9.937471 -9.191544 -7.017335 -7.004007 -7.002824 -1.025263 -0.951076 -0.944961 -0.861931 -0.849938 -0.779993 -0.726420 -0.683541 -0.624168 -0.612635 -0.548469 -0.517818 -0.496626 -0.465143 -0.460348 -0.439853 -0.434659 -0.418662 -0.416495 -0.390241 -0.380018 -0.372246 -0.340497 -0.315148 -0.303851 -0.282346 -0.276979 -0.270504 -0.266410 -0.247494 -0.223314 -0.222462 -0.117126 -0.066113 -0.024952 -0.018807 0.034485 0.054879 0.071090 0.085354 0.099417 0.129695 0.145105 0.154548 0.162935 0.165369 0.189473 0.193869 0.217555 0.221021 0.234031 0.239784 0.246904 0.266427 0.273739 0.288665 0.289113 0.321455 0.324884 0.328276 0.338586 0.373425 0.380239 0.391593 0.396453 0.408350 0.413874 0.439792 0.454516 0.464218 0.496639 0.513288 0.539173 0.546948 0.562232 0.585907 0.613795 0.630401 0.659352 0.665391 0.685650 0.698988 0.706464 0.722006 0.763069 0.776605 0.791266 0.812615 0.819574 0.821970 0.853610 0.894241 0.914962 0.950264 0.967791 1.005341 1.035633 1.060421 1.092399 1.099269 1.142762 1.246038 1.281909 1.350551 1.415579 1.445328 1.639731 1.726321 5.867029 5.890002 5.899876 8.819571 22.276306 22.422863 22.446037 22.498502 22.569388 22.682870 31.430525 31.503602 31.518669 41.495374 41.534135 217.724648 137.016806 29.115584 29.117102 22.045746 22.045072 22.045265 15.956004 15.957909 15.956763 15.954578 15.958283 15.953431 21.398146 20.478924 20.497089 20.498256 2.487023 1.846695 2.817670 2.021645 2.030538 2.652333 2.046477 1.710473 1.784232 1.897405 1.685196 1.700025 1.834442 1.657348 1.551878 1.288521 1.519715 1.199778 2.147048 2.157680 1.610969 1.354448 1.501475 2.219187 1.564953 1.974826 2.373329 2.300734 2.221251 2.372369 2.086113 1.690709 1.997726 1.817191 2.871207 2.257786 2.088272 1.409354 2.199383 1.240990 1.334892 1.603531 2.031697 2.074703 1.686549 1.121125 1.978495 1.707982 1.162288 1.556926 1.631783 1.204317 1.579661 2.102321 1.741020 1.290958 1.513995 1.890824 1.898275 1.407675 2.268193 2.374867 2.593929 1.538505 2.290352 1.555554 2.423711 2.613780 2.500487 2.288559 2.886516 1.980245 2.817185 2.070229 3.361522 2.431858 2.501676 2.090126 2.201332 2.525697 3.147591 2.531045 2.619814 2.878235 2.693947 2.716039 2.651426 2.656947 2.594324 2.689415 2.949124 2.654381 3.172315 2.568360 2.904499 2.848459 2.505382 2.641634 3.186523 3.114147 2.543493 3.209170 3.087077 3.369417 4.150582 3.942574 5.070236 5.401953 16.517987 16.516943 16.578957 34.871787 57.410394 57.400535 57.407175 57.390956 57.392905 57.387857 80.071858 80.071171 80.070827 105.848929 105.840767 561.947484 1.002602881345D+03 PT503S Sun Feb 4 12:34:10 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N N C C C C C C H H H H H H 0.046664 -0.228184 -0.207549 -0.029772 0.003757 -0.572256 0.080912 -0.238789 -0.054477 0.194697 -0.181222 -0.504381 0.287718 0.339424 0.340805 0.238226 0.242205 0.242221 0.00000 -14.02265 -10.04509 -10.03269 -10.01825 -9.98613 -9.95940 -9.93747 -9.19154 -7.01733 -7.00401 -7.00282 -1.02526 -0.95108 -0.94496 -0.86193 -0.84994 -0.77999 -0.72642 -0.68354 -0.62417 -0.61263 -0.54847 -0.51782 -0.49663 -0.46514 -0.46035 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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 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 -100.71257 -18.82151 -18.77486 -14.03782 -14.02975 -14.02265 -10.04509 -10.03269 -10.01825 -9.98613 -9.95940 -9.93747 -9.19154 -7.01733 -7.00401 -7.00282 -1.02526 -0.95108 -0.94496 -0.86193 -0.84994 -0.77999 -0.72642 -0.68354 -0.62417 -0.61263 -0.54847 -0.51782 -0.49663 -0.46514 -0.46035 -0.43985 -0.43466 -0.41866 -0.41649 -0.39024 -0.38002 -0.37225 -0.34050 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74385 1.22399 0.97500 1.00974 1.09527 0.91459 1.79311 1.79235 1.80168 0.22794 0.22798 0.22780 0.80197 0.79213 0.90499 0.76892 0.74966 0.96384 1.13242 0.85923 0.95723 0.89107 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14 15 16 17 18 Cl O O N N N C C C C C C H H H H H H -0.014818 -0.233452 -0.239327 -0.027988 0.023571 -0.579303 0.082046 -0.216838 -0.048318 0.206835 -0.162898 -0.501781 0.295792 0.342448 0.342962 0.240100 0.245462 0.245505 0.00000 -6.19618156e-01 1.39956095e+00 3.62042140e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5749 3.5573 0.0009 3.8904 -68.9664 -69.4944 -76.1321 4.2904 0.0084 -0.0059 2.5646 2.0366 -4.6011 4.2904 0.0084 -0.0059 -141.2583 88.2046 -0.0033 16.9052 49.8515 -0.0011 -24.3822 8.3205 -0.0158 -0.0026 -2322.7170 -866.8260 -81.1029 130.7744 0.6664 191.8480 -0.1287 0.6070 -0.1460 -569.7897 -441.8413 -199.3156 -0.0984 0.2273 43.5842 0 -1006.2484764 5.198E-9 1.912E-4 1.906696,1.514138,-3.4208339,3.1897853,0.0062608,-0.0043715 C01 [X(C6H6Cl1N3O2)] -0.6196182 1.399561 0.000362 @ -0.000172217 0.000260211 0.000007568 0.000042897 0.000121090 0.000163332 0.000077002 0.000003829 0.000221809 0.000249504 0.000263814 0.000005656 0.000085987 0.000307702 -0.000006807 -0.000028549 -0.000046326 -0.000022845 0.000341362 0.000016794 0.000160341 -0.000309898 0.000183670 0.000016434 -0.000310237 -0.000318179 0.000059215 -0.000221508 -0.000313186 -0.000566991 0.000301128 -0.000616771 -0.000040137 0.000188737 0.000133610 0.000008162 0.000063370 -0.000047329 -0.000000369 0.000044642 0.000042686 -0.000002287 -0.000033807 0.000116930 -0.000001928 -0.000153791 -0.000028289 0.000004099 -0.000090012 -0.000037263 0.000056575 -0.000074610 -0.000042993 -0.000061829 181.53609999999992 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239687 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 0 1 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9364.inp" -scrdir="/scratch/" chk=000239687-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 000239687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000568 0.000194 0.008606 0.003711 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.870315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.0331696364 140 324 140 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.461848 0.000000 5.470627 2.327515 0.000000 4.586892 2.717108 3.634969 0.000000 2.703397 5.002752 5.064221 2.450439 0.000000 5.045570 4.896838 5.956950 2.345147 2.345504 0.000000 4.078557 2.410328 2.435165 1.361508 2.772649 3.565373 0.000000 2.788137 3.700541 2.855421 2.446699 2.431620 4.108944 1.418614 0.000000 3.983600 4.090734 4.752026 1.374035 1.382353 1.368782 2.318291 2.740211 0.000000 5.287676 1.381063 1.256272 2.479080 4.281020 4.824068 1.508686 2.500675 3.715480 0.000000 1.822368 4.795749 4.260412 2.764609 1.335915 3.543279 2.385886 1.411221 2.303879 3.766678 0.000000 7.706496 1.484758 2.727966 4.201844 6.456339 6.347660 3.772759 4.918577 5.575483 2.419616 6.137994 0.000000 2.973597 4.063109 2.546423 3.425952 3.424343 5.198358 2.190564 1.089517 3.829589 2.705642 2.212251 5.041974 0.000000 5.068482 5.890436 6.809861 3.270057 2.519503 1.016649 4.381323 4.687474 2.067573 5.729062 3.844649 7.350497 5.763422 0.000000 5.968289 4.679675 6.110873 2.516958 3.269675 1.016776 3.867209 4.691313 2.062394 4.896841 4.360290 6.050067 5.762183 1.775413 0.000000 8.510209 2.055055 3.791606 4.596024 6.987871 6.510975 4.465001 5.736159 5.947617 3.294489 6.849645 1.098155 5.988343 7.527591 6.047885 0.000000 7.859295 2.132811 2.712720 4.699900 6.823253 6.890104 4.117356 5.116791 6.044525 2.713463 6.391664 1.102774 5.102054 7.873833 6.652056 1.818169 0.000000 7.855711 2.132866 2.710094 4.698681 6.820621 6.888774 4.115608 5.114049 6.042641 2.713021 6.388688 1.102771 5.099105 7.872208 6.651467 1.818181 1.798069 0.000000 C6H6ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:12,8,7,11,10,9,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:18ClOO1N2N2NC3C3C3C3C3CHHHHHH/rB:;;;;;s4;s7;s4s5s6;s2s3s7;s1s5s8;s2;s8;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.2936912 0.4756672 0.3485725 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= 3916 NPrTT= 19970 LenC2= 3546 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.62D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1006.01797758664 -1005.91926784647 0.098709740170 -1006.14790719854 -0.228639352071 -1006.05907397786 0.088833220678 -1006.22587343444 -0.166799456577 -1006.24602757768 -0.020154143237 -1006.24803182197 -0.002004244291 -1006.24838531227 -0.000353490303 -1006.24843255926 -0.000047246993 -1006.24843773699 -0.000005177731 -1006.24848039422 -0.000042657221 -1006.24848010514 0.000000289072 -1006.24848059348 -0.000000488334 -1006.24848061275 -0.000000019272 -1006.24848063546 -0.000000022715 -1006.24848063805 -0.000000002590 -1006.24848063820 -0.000000000150 -1006.24848063821 -0.000000000004 -1006.24848063822 -0.000000000013 -1006.24848064 19 1.002603035968e+03 -3.856461503060e+03 1.104576816817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120515. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 3.20D+02 9.90D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 1.47D+02 3.06D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 9.81D-01 1.30D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 6.81D-04 4.99D-03. 47 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 2.78D-07 1.10D-04. 11 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 2.28D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 2.69D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.993 6.696 127.667 -0.010 0.005 45.368 249.085 24.522 289.838 -0.044 -0.005 66.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.200S Sun Feb 4 12:36:34 2018 -100.71255 -18.82150 -18.77487 -14.03782 -14.02974 -14.02265 -10.04510 -10.03268 -10.01824 -9.98613 -9.95939 -9.93748 -9.19153 -7.01732 -7.00399 -7.00281 -1.02527 -0.95107 -0.94496 -0.86193 -0.84994 -0.77999 -0.72642 -0.68354 -0.62417 -0.61263 -0.54847 -0.51782 -0.49662 -0.46514 -0.46035 -0.43985 -0.43466 -0.41865 -0.41649 -0.39024 -0.38001 -0.37225 -0.34049 -0.31515 -0.30386 -0.28234 -0.27698 -0.27050 -0.26641 -0.24750 -0.22331 -0.22246 -0.11713 -0.06611 -0.02495 -0.01881 0.03449 0.05488 0.07110 0.08534 0.09942 0.12971 0.14512 0.15455 0.16295 0.16538 0.18947 0.19388 0.21753 0.22104 0.23408 0.23990 0.24691 0.26644 0.27375 0.28865 0.28913 0.32147 0.32493 0.32828 0.33860 0.37344 0.38026 0.39160 0.39645 0.40830 0.41388 0.43978 0.45451 0.46423 0.49665 0.51326 0.53916 0.54693 0.56223 0.58591 0.61380 0.63033 0.65936 0.66538 0.68567 0.69897 0.70646 0.72193 0.76300 0.77659 0.79125 0.81262 0.81957 0.82194 0.85360 0.89419 0.91497 0.95025 0.96776 1.00534 1.03565 1.06041 1.09244 1.09929 1.14276 1.24605 1.28191 1.35057 1.41557 1.44537 1.63974 1.72633 5.86694 5.88987 5.89987 8.81956 22.27630 22.42288 22.44604 22.49851 22.56938 22.68287 31.43053 31.50361 31.51867 41.49537 41.53413 217.72466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N N C C C C C C H H H H H H -0.014843 -0.233410 -0.239285 -0.028043 0.023404 -0.579358 0.081908 -0.216805 -0.048035 0.206726 -0.162714 -0.501681 0.295723 0.342451 0.342961 0.240062 0.245448 0.245491 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 N N N C C C C C C -0.014843 -0.233410 -0.239285 -0.028043 0.023404 0.106054 0.081908 0.078918 -0.048035 0.206726 -0.162714 0.229320 0.00000 8.26996300e-01 1.28784821e+00 2.11497444e-04 1.42992519e+02 6.69627157e+00 1.27666781e+02 -1.03921103e-02 5.02674853e-03 4.53682796e+01 -8.1770 -3.1925 -0.0024 -0.0022 -0.0012 5.5120 33.0413 85.6579 105.6860 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 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 33.0399 85.6554 105.6849 116.6968 161.0420 187.4255 207.2080 215.3599 278.3963 324.3831 371.6757 402.6580 512.5043 523.6336 523.7087 548.6875 574.1267 627.5840 711.0922 743.8941 781.9695 796.4136 884.6164 892.0490 920.3298 975.9499 1018.7020 1112.9442 1129.7623 1148.2231 1158.3349 1271.0747 1299.2000 1379.1588 1423.0070 1452.8108 1459.4491 1474.9717 1503.3316 1554.8274 1610.9338 1615.1445 3007.4929 3110.1493 3157.5930 3217.7010 3557.1922 3714.8742 6.0662 1.4148 2.3503 5.4267 6.1461 5.4364 6.6703 7.1575 4.1186 5.9523 9.6102 6.8684 1.5074 4.3693 2.9244 1.1551 7.1855 6.5193 7.4497 7.8311 5.4269 7.4275 1.5219 9.6931 7.7011 3.2518 3.0109 1.2657 1.6317 1.5872 3.7012 5.2136 7.6177 3.6759 1.2435 1.0493 1.0540 3.6512 5.9166 4.7390 9.4200 1.7259 1.0296 1.1046 1.1048 1.0947 1.0445 1.1061 0.0039 0.0061 0.0155 0.0435 0.0939 0.1125 0.1687 0.1956 0.1881 0.3690 0.7822 0.6561 0.2333 0.7059 0.4726 0.2049 1.3955 1.5128 2.2194 2.5533 1.9552 2.7757 0.7017 4.5445 3.8432 1.8249 1.8410 0.9237 1.2270 1.2329 2.9259 4.9629 7.5758 4.1195 1.4835 1.3048 1.3227 4.6800 7.8783 6.7499 14.4031 2.6528 5.4867 6.2954 6.4903 6.6781 7.7868 8.9934 0.9860 0.9450 0.2907 0.9518 5.7106 10.1941 3.3062 3.3184 2.4400 20.7179 13.9708 7.8428 261.1772 11.4400 48.2328 2.3170 4.5073 6.4726 40.5786 26.4614 2.0564 54.2216 24.5891 12.6914 22.4552 24.2082 25.6285 0.0233 24.3845 5.0920 139.3428 201.4923 230.5872 19.3700 33.0760 15.6216 8.9879 39.7024 162.3387 313.0976 64.6010 589.4908 29.9941 24.0198 13.5357 8.3339 138.5619 57.0408 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.39 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.64 -0.11 -0.30 -0.08 0.11 0.30 -0.08 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 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