Gaussian 09 GINC-KIMIK2021 CBGUSER 000184908 EM64L-G09RevD.01 11-Oct-2017 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 192.42989999999992 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11899.inp" -scrdir="/scratch/" chk=000184908.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 000184908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 1 2 3 4 4 4 5 5 6 7 8 9 9 10 6 7 8 5 13 14 6 7 8 9 10 10 11 12 1.7109 1.7198 1.7177 1.3797 1.005 1.0052 1.4216 1.4229 1.3951 1.3916 1.3959 1.3983 1.0931 1.0886 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 5 5 13 4 4 6 1 1 5 2 2 5 3 3 6 7 7 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 121.4133 121.3932 117.1931 121.3616 121.7199 116.9185 119.9879 119.6783 120.3338 119.2735 118.7784 121.948 119.0071 119.2014 121.7915 120.2382 119.8231 119.9387 118.77 120.5853 120.6447 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 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 3 3 6 6 7 7 11 11 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 2 9 2 9 3 10 3 10 10 11 10 11 9 12 9 12 8 12 8 12 179.8952 -0.1321 0.1289 -179.8983 -0.0232 179.9714 -179.9971 -0.0026 0.0271 -179.9663 -179.9991 0.0076 0.0008 179.9906 -179.9938 -0.004 -179.9995 0.0001 -0.0061 179.9935 179.9955 -0.0025 0.0057 -179.9923 -0.0007 179.9973 179.9998 -0.0022 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 73 100 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= 3240 NPrTT= 15444 LenC2= 2919 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01820 0.01893 0.01960 0.01961 0.01971 0.02006 0.02087 0.02126 0.02141 0.02148 0.02162 0.13539 0.16000 0.16005 0.16036 0.17023 0.22505 0.24736 0.24998 0.25000 0.25791 0.28331 0.29986 0.33887 0.34296 0.34461 0.34975 0.40414 0.41650 0.44750 0.46063 0.46517 0.46802 0.47170 0.48483 0.50747 RFO step: Lambda=-8.70273810D-06. 1 2 3 0.00195870 0.00000233 0.00000000 0.00000140 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.43827 3.45516 3.42743 2.60999 1.92251 1.92193 2.70048 2.69660 2.65822 2.64809 2.66452 2.66903 2.06604 2.06401 2.08846 2.09569 2.09903 2.12517 2.13183 2.02619 2.04607 2.11882 2.11830 2.05475 2.08496 2.14348 2.10330 2.06740 2.11249 2.09168 2.09449 2.09701 2.07423 2.09833 2.11063 3.14144 -0.00020 0.00023 -3.14141 -0.00009 3.14151 3.14155 -0.00004 0.00008 -3.14151 -3.14155 0.00004 0.00004 -3.14158 -3.14156 0.00001 3.14158 -0.00002 -0.00001 3.14157 3.14159 0.00001 0.00002 -3.14156 -0.00002 3.14156 3.14158 -0.00002 -0.00036 0.00012 -0.00087 -0.00065 -0.00016 -0.00016 0.00095 -0.00028 -0.00043 -0.00046 -0.00002 0.00048 -0.00008 -0.00014 0.00010 -0.00003 -0.00006 0.00087 -0.00032 -0.00055 0.00032 -0.00049 0.00017 -0.00028 -0.00025 0.00053 -0.00007 -0.00002 0.00009 -0.00008 -0.00007 0.00015 -0.00016 0.00009 0.00007 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 0.00033 0.00037 0.00019 -0.00011 -0.00004 -0.00004 -0.00015 -0.00008 -0.00013 -0.00010 -0.00007 0.00002 -0.00003 -0.00003 -0.00005 -0.00011 0.00017 0.00005 0.00028 -0.00034 -0.00028 0.00011 0.00017 -0.00017 -0.00015 0.00032 0.00003 -0.00013 0.00011 -0.00010 0.00006 0.00004 -0.00016 0.00008 0.00008 0.00001 0.00002 -0.00002 -0.00001 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 -0.00053 0.00096 -0.00219 -0.00147 -0.00033 -0.00034 0.00219 -0.00076 -0.00076 -0.00103 -0.00001 0.00116 -0.00027 -0.00043 0.00056 -0.00035 -0.00021 0.00349 -0.00109 -0.00240 0.00072 -0.00161 0.00089 -0.00127 -0.00105 0.00232 -0.00004 -0.00041 0.00045 -0.00043 -0.00052 0.00095 -0.00081 0.00045 0.00036 0.00008 0.00011 -0.00013 -0.00009 0.00005 0.00006 0.00002 0.00003 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00019 0.00133 -0.00200 -0.00158 -0.00037 -0.00038 0.00204 -0.00084 -0.00090 -0.00112 -0.00008 0.00118 -0.00030 -0.00046 0.00051 -0.00047 -0.00004 0.00355 -0.00081 -0.00274 0.00044 -0.00150 0.00105 -0.00144 -0.00120 0.00264 -0.00001 -0.00054 0.00055 -0.00053 -0.00046 0.00099 -0.00097 0.00053 0.00044 0.00009 0.00013 -0.00014 -0.00010 0.00006 0.00006 0.00002 0.00003 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 3.43808 3.45649 3.42543 2.60841 1.92214 1.92155 2.70252 2.69576 2.65732 2.64696 2.66444 2.67022 2.06574 2.06354 2.08897 2.09522 2.09899 2.12872 2.13102 2.02345 2.04651 2.11732 2.11935 2.05331 2.08375 2.14613 2.10329 2.06686 2.11304 2.09115 2.09403 2.09800 2.07325 2.09886 2.11107 3.14153 -0.00008 0.00009 -3.14151 -0.00003 3.14158 3.14157 -0.00001 0.00002 -3.14157 -3.14158 0.00001 0.00001 -3.14158 3.14159 0.00000 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000950 0.000284 0.007129 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.733280e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 8 9 9 10 6 7 8 5 13 14 6 7 8 9 10 10 11 12 1.8195 1.8284 1.8137 1.3811 1.0173 1.017 1.429 1.427 1.4067 1.4013 1.41 1.4124 1.0933 1.0922 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-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 5 5 13 4 4 6 1 1 5 2 2 5 3 3 6 7 7 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 119.66 120.0742 120.2658 121.7632 122.1448 116.092 117.2313 121.3992 121.3696 117.7283 119.4591 122.8126 120.51 118.4532 121.0369 119.8445 120.0054 120.1501 118.8444 120.2254 120.9302 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 3 3 6 6 7 7 11 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 2 9 2 9 3 10 3 10 10 11 10 11 9 12 9 12 8 12 8 179.991 -0.0116 0.0131 -179.9895 -0.005 179.9955 179.9975 -0.0021 0.0048 -179.9954 -179.9977 0.0021 0.0024 -179.9991 180.002 0.0004 179.9994 -0.0014 -0.0004 179.9988 -180.0002 0.0004 0.0013 -179.9981 -0.0013 179.9981 179.9994 -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 0 192.42989999999992 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.429772 0.000000 3.075160 6.208326 0.000000 3.010139 3.007019 5.127666 0.000000 2.716530 2.715789 4.015822 1.379674 0.000000 1.710935 4.014155 2.687098 2.442515 1.421581 0.000000 4.012189 1.719799 4.488725 2.447947 1.422897 2.424259 0.000000 2.690188 4.490702 1.717654 3.710001 2.443414 1.395064 2.771071 0.000000 4.514857 2.683040 3.984515 3.723513 2.461059 2.804195 1.391620 2.404765 0.000000 4.001403 3.990233 2.690473 4.228397 2.848729 2.438609 2.419048 1.395949 1.398311 0.000000 5.607983 2.819191 4.852509 4.601184 3.445795 3.897309 2.155136 3.399235 1.093129 2.162385 0.000000 4.853342 4.849135 2.843972 5.316947 3.937275 3.422679 3.408540 2.163338 2.166095 1.088564 2.498741 0.000000 4.011258 2.598326 6.039537 1.005038 2.087833 3.358409 2.674967 4.527200 4.059064 4.827123 4.766275 5.902370 0.000000 2.602337 4.008191 5.224173 1.005176 2.087747 2.666972 3.362753 4.051493 4.543900 4.830736 5.490889 5.904297 1.715757 0.000000 1.4933359 0.5773724 0.4163845 -9.97001 -9.96965 -9.96519 -9.92411 -9.91660 -9.20683 -9.20297 -9.19387 -7.03217 -7.02812 -7.01937 -7.01844 -7.01821 -7.01465 -7.01457 -7.00574 -7.00492 -0.88752 -0.84867 -0.82783 -0.80444 -0.75934 -0.68226 -0.65651 -0.57983 -0.56347 -0.50439 -0.49282 -0.45523 -0.43689 -0.41942 -0.41052 -0.39960 -0.36562 -0.35218 -0.34788 -0.32299 -0.29985 -0.29531 -0.28899 -0.27376 -0.27033 -0.21675 -0.19102 -0.04961 -0.03644 -0.01836 0.02308 0.05923 0.06841 0.09253 0.10679 0.13053 0.15129 0.18562 0.20241 0.21122 0.22114 0.25282 0.25879 0.32260 0.33331 0.33991 0.34345 0.35184 0.36320 0.37569 0.38252 0.38676 0.39973 0.40298 0.41321 0.43078 0.44581 0.49443 0.49511 0.51041 0.52545 0.52809 0.61268 0.62849 0.63703 0.66171 0.66237 0.68654 0.69949 0.70242 0.71896 0.75606 0.76982 0.79555 0.84671 0.86805 0.92162 0.94938 1.01493 1.01975 1.04233 1.08594 1.13100 1.13887 1.17314 1.21806 1.37375 1.43748 5.84252 5.85992 5.86079 5.87751 5.88504 5.89260 5.90996 5.91165 5.95622 8.73521 8.87869 8.96679 22.22329 22.53892 22.56095 22.63448 22.66263 22.77700 31.47729 217.63531 217.80186 217.89641 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 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10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22404 0.97445 1.00962 1.08908 0.92186 1.79700 1.78942 1.80257 0.22717 0.22783 0.22745 0.85721 0.76062 0.92031 0.79824 0.63838 0.95627 0.74381 1.22406 0.97427 1.00998 1.08536 0.92890 1.78325 1.80316 1.80271 0.22823 0.22686 0.22757 0.68292 0.93303 0.92067 0.52042 0.94397 0.96649 0.74382 1.22404 0.97441 1.00980 1.08930 0.91998 1.78274 1.80396 1.80227 0.22833 0.22675 0.22754 0.67594 0.94451 0.91563 0.51192 0.93393 0.95867 1.15899 0.83142 0.81194 0.74175 0.99546 0.96166 1.21695 0.21866 0.19332 0.55521 1.17435 0.81403 0.76482 0.24347 0.90486 0.86215 0.81551 -0.35219 -0.12166 0.16126 1.17420 0.81399 0.73342 0.65255 0.88673 0.83913 0.91711 0.00320 -0.01088 0.27275 1.17425 0.81402 0.73976 0.65075 0.77843 0.94799 0.90326 -0.06027 0.15617 0.27760 1.17433 0.81393 0.74887 0.60607 0.80227 0.95435 0.85583 -0.05693 -0.01090 0.24552 1.17435 0.81410 0.75435 0.49608 0.92808 0.92594 0.77571 0.04595 0.06462 0.22651 1.17430 0.81415 0.74806 0.49661 0.91182 0.92392 0.81059 0.03416 0.10830 0.23804 0.51199 0.23443 0.51263 0.22666 0.49345 0.18357 0.49357 0.18407 1.7442 0.9022 0.0050 1.9637 -80.7506 -66.8364 -81.3128 4.1220 0.0090 0.0141 -4.4507 9.4635 -5.0129 4.1220 0.0090 0.0141 37.1647 -12.8891 0.0265 21.5923 2.5534 0.0209 7.7202 -6.5372 0.0405 0.0215 -1983.0749 -782.1233 -87.3966 73.8090 0.0596 70.8217 0.1265 0.0364 0.0526 -455.1591 -357.0783 -179.2467 0.0495 0.0596 13.7386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.564195 0.000000 3.275415 6.432034 0.000000 3.021362 3.045822 5.255574 0.000000 2.780655 2.794134 4.144501 1.381146 0.000000 1.819456 4.106895 2.803356 2.455127 1.429032 0.000000 4.093127 1.828390 4.603661 2.457861 1.426980 2.423251 0.000000 2.820635 4.618441 1.813716 3.739614 2.472582 1.406667 2.790050 0.000000 4.636115 2.797643 4.093179 3.747329 2.483367 2.816830 1.401307 2.429911 0.000000 4.137645 4.117794 2.777502 4.258709 2.877567 2.451951 2.434830 1.410003 1.412392 0.000000 5.729267 2.919445 4.954934 4.622365 3.465720 3.910080 2.165934 3.425385 1.093302 2.177460 0.000000 4.995850 4.982505 2.898000 5.350898 3.969752 3.439189 3.430409 2.175220 2.184864 1.092225 2.522932 0.000000 4.034055 2.571139 6.167745 1.017347 2.081634 3.370307 2.663624 4.551401 4.059342 4.842092 4.759857 5.920739 0.000000 2.549210 4.058098 5.324689 1.017040 2.085609 2.664193 3.374015 4.062733 4.565348 4.850321 5.512700 5.926246 1.764185 0.000000 1.4029841 0.5468932 0.3935029 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= 126 126 126 126 126 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= 3240 NPrTT= 15444 LenC2= 2897 LenP2D= 9599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.64D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.14167571390 -1665.15615717345 -0.014481459543 -1665.29210572295 -0.135948549500 -1665.28055804732 0.011547675629 -1665.31810437715 -0.037546329834 -1665.32378821304 -0.005683835894 -1665.32397754001 -0.000189326970 -1665.32399017494 -0.000012634926 -1665.32399238491 -0.000002209973 -1665.32416995635 -0.000177571441 -1665.32417002836 -0.000000072010 -1665.32416979212 0.000000236247 -1665.32417024152 -0.000000449404 -1665.32417024702 -0.000000005499 -1665.32417024747 -0.000000000450 -1665.32417024750 -0.000000000031 -1665.32417024750 -0.000000000003 -1665.32417025 17 1.660787548313e+03 -5.453262880484e+03 1.372334729115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86219150e-01 3.54942093e-01 1.97296810e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 7 6 6 6 6 6 6 1 1 1 1 -0.022762639 0.046731701 -0.000002460 0.049984423 0.004146341 -0.000001003 -0.047610754 -0.007010304 0.000003302 -0.000795447 -0.000901057 0.000041453 0.001779641 0.001433939 -0.000029058 0.027158954 -0.029456812 0.000006833 -0.035736444 0.002659120 -0.000000096 0.025127817 -0.002311817 -0.000008422 0.001524520 -0.008712805 0.000004702 0.000184789 -0.008382922 0.000002850 0.000681411 -0.000071166 0.000000830 -0.001838947 -0.001855168 0.000001724 0.011192360 -0.003420142 -0.000010469 -0.008889685 0.007151093 -0.000010186 0.049984423 0.016539578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1665.33933603214 -1665.33940456340 -0.000068531252 -1665.33939148788 0.000013075520 -1665.33941322894 -0.000021741060 -1665.33941376537 -0.000000536436 -1665.33941381196 -0.000000046586 -1665.33941382111 -0.000000009148 -1665.33941382127 -0.000000000167 -1665.33941382133 -0.000000000061 -1665.33941382135 -0.000000000018 -1665.33941382134 0.000000000017 -1665.33941382 11 1.660048762626e+03 -5.412967486963e+03 1.352600909684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 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 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 -100.725743 -100.722664 -100.714618 -14.031177 -9.992541 -9.985803 -9.984554 -9.979094 -9.936599 -9.928789 -9.204572 -9.201579 -9.193510 -7.030502 -7.027221 -7.019684 -7.016382 -7.016295 -7.013682 -7.013337 -7.005438 -7.004864 -0.882202 -0.827483 -0.807700 -0.784264 -0.757178 -0.687757 -0.666856 -0.580036 -0.567674 -0.504902 -0.492501 -0.453240 -0.435572 -0.416209 -0.404963 -0.394424 -0.365925 -0.351497 -0.336115 -0.317632 -0.298722 -0.292591 -0.289930 -0.276728 -0.273139 -0.227368 -0.198433 -0.062966 -0.060293 -0.045620 -0.026992 0.011425 0.062923 0.080921 0.101223 0.124454 0.142974 0.185971 0.192582 0.204569 0.212740 0.246679 0.255639 0.319223 0.328468 0.333588 0.341947 0.344076 0.359024 0.368196 0.371655 0.382143 0.387541 0.398702 0.407854 0.426237 0.443479 0.489576 0.496411 0.503949 0.521024 0.526113 0.589141 0.621365 0.635344 0.650359 0.662614 0.682951 0.696368 0.710782 0.711396 0.755745 0.761761 0.795691 0.837782 0.847492 0.895689 0.935874 0.995524 1.006020 1.036460 1.078983 1.121699 1.146375 1.156774 1.200941 1.362456 1.433574 5.844574 5.849566 5.859637 5.880391 5.880568 5.895518 5.906604 5.908556 5.956165 8.706196 8.823446 8.897182 22.209383 22.520496 22.546630 22.618301 22.642032 22.752440 31.472774 217.596063 217.729801 217.809999 137.016888 137.016909 137.016883 22.046551 15.956479 15.956312 15.955472 15.955940 15.955148 15.955122 21.398392 21.398251 21.398271 20.479240 20.479476 20.478736 20.497490 20.498259 20.497015 20.498087 20.497856 20.498140 1.837370 2.118748 2.443299 2.863176 2.456082 1.917619 2.357003 1.659192 1.746727 1.413026 1.718947 1.706022 1.488494 1.857723 2.087326 1.108405 1.621885 1.967393 1.649383 1.685025 2.292703 2.193275 2.404282 1.919775 2.526066 1.894465 1.640054 2.691573 1.673499 1.659385 2.832314 2.880188 1.563474 1.969163 1.316241 1.311500 1.359742 1.289633 1.454889 1.440354 1.523658 1.182650 1.291256 1.406946 1.477541 2.135905 1.687218 1.809640 2.142542 1.710943 1.983727 1.541481 2.562696 1.589697 2.131252 2.005949 2.331714 1.915747 2.663302 2.764780 1.841841 2.542696 3.038379 2.922106 3.202542 3.112396 3.144518 3.175058 2.744999 2.753260 3.174889 2.836618 2.849329 2.799836 3.106687 2.942475 3.105911 3.043265 2.960734 3.079184 3.351720 3.133260 2.978046 3.287688 3.193550 3.760788 3.000523 3.663952 16.518855 16.525559 16.517328 16.575477 16.514868 16.579532 16.524267 16.570403 16.511228 34.813733 34.878368 34.910331 57.409903 57.406387 57.409190 57.394815 57.394187 57.382987 80.071103 561.815337 561.963509 562.049257 1.660048762626D+03 PT271.600S 2017-10-11T07:20:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H 0.034674 -0.005663 0.026474 -0.685353 0.733408 -0.282219 -0.381956 -0.133332 -0.205687 -0.259962 0.253576 0.260708 0.322978 0.322355 0.00000 -9.98580 -9.98455 -9.97909 -9.93660 -9.92879 -9.20457 -9.20158 -9.19351 -7.03050 -7.02722 -7.01968 -7.01638 -7.01630 -7.01368 -7.01334 -7.00544 -7.00486 -0.88220 -0.82748 -0.80770 -0.78426 -0.75718 -0.68776 -0.66686 -0.58004 -0.56767 -0.50490 -0.49250 -0.45324 -0.43557 -0.41621 -0.40496 -0.39442 -0.36592 -0.35150 -0.33611 -0.31763 -0.29872 -0.29259 -0.28993 -0.27673 -0.27314 -0.22737 -0.19843 -0.06297 -0.06029 -0.04562 -0.02699 0.01142 0.06292 0.08092 0.10122 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0.10563 0.00004 -0.02878 -0.00002 0.04197 -0.08348 -0.00922 -0.17426 -0.20888 0.00674 -0.05983 -0.02593 -0.01964 -0.01502 -0.01458 -0.01068 0.00341 -0.01962 -0.04208 0.00248 -0.01207 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22401 0.97483 1.00993 1.09092 0.92794 1.79728 1.78719 1.80282 0.22756 0.22847 0.22772 0.85531 0.72599 0.91993 0.84407 0.65806 0.97426 0.74383 1.22402 0.97464 1.01030 1.08697 0.93342 1.78183 1.80280 1.80284 0.22894 0.22722 0.22784 0.65697 0.92432 0.91893 0.56606 0.96170 0.98283 0.74384 1.22401 0.97477 1.01006 1.09227 0.92308 1.78111 1.80365 1.80256 0.22897 0.22704 0.22775 0.64828 0.93727 0.91633 0.54868 0.95138 0.97324 1.15902 0.83141 0.81232 0.75105 0.99169 0.95615 1.21183 0.22332 0.19244 0.54712 1.17437 0.81405 0.76648 0.25604 0.89958 0.86645 0.81131 -0.34745 -0.11780 0.17013 1.17435 0.81401 0.72968 0.70138 0.86173 0.80180 0.90741 -0.01711 -0.01484 0.26947 1.17439 0.81402 0.73649 0.69013 0.72875 0.93674 0.89417 -0.03849 0.10237 0.27374 1.17446 0.81397 0.74452 0.65510 0.76564 0.93817 0.84200 -0.04311 -0.04337 0.24390 1.17438 0.81412 0.75582 0.50720 0.91955 0.92680 0.77118 0.05171 0.07268 0.22800 1.17433 0.81418 0.74914 0.51055 0.90090 0.92100 0.80909 0.03135 0.10881 0.24359 0.51020 0.23174 0.50952 0.22706 0.48625 0.18658 0.48617 0.18727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H -0.020109 -0.055472 -0.014277 -0.676343 0.706852 -0.227873 -0.312313 -0.091272 -0.221454 -0.262939 0.258054 0.263420 0.327169 0.326557 0.00000 7.22154761e-01 2.35247398e-01 1.55905280e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8355 0.5979 0.0004 1.9305 -82.3097 -66.7518 -81.8758 4.3839 0.0008 0.0015 -5.3306 10.2273 -4.8967 4.3839 0.0008 0.0015 36.6316 -18.2223 -0.0015 21.9275 1.0154 0.0003 7.9400 -7.7465 0.0021 0.0018 -2100.8561 -824.7166 -88.3379 73.8837 0.0022 64.9654 0.0042 -0.0004 -0.0061 -482.6504 -378.1558 -188.0999 0.0014 0.0041 12.6659 0 -1665.3394138 4.218E-9 4.726E-4 -3.9631494,7.6037328,-3.6405833,3.2593542,0.0005891,0.0011226 C01 [X(C6H4Cl3N1)] 0.7221548 0.2352474 0.0001559 @ -0.000006436 -0.000430979 -0.000000586 0.000115007 0.000009731 -0.000000512 0.000870350 0.000073490 0.000000656 0.000214712 -0.000764765 0.000007155 0.001232408 0.001311954 -0.000003129 -0.000929837 -0.000575728 0.000000707 -0.001060899 -0.000248580 0.000000308 -0.000711750 0.000450909 -0.000001419 0.000902743 0.000182746 -0.000000488 -0.000684895 -0.000206706 0.000000033 0.000044624 0.000124479 0.000000287 0.000070780 0.000124901 0.000000763 -0.000159613 0.000074550 -0.000001728 0.000102806 -0.000126004 -0.000002047 192.42989999999992 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000184908 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.42989999999992 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28853.inp" -scrdir="/scratch/" chk=000184908-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 000184908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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| 0.001355 0.000472 0.004880 0.001901 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.793500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.9783836919 132 292 132 49 49 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 0 192.42989999999992 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.564195 0.000000 3.275415 6.432034 0.000000 3.021361 3.045822 5.255574 0.000000 2.780655 2.794134 4.144501 1.381146 0.000000 1.819456 4.106895 2.803356 2.455127 1.429032 0.000000 4.093127 1.828391 4.603660 2.457862 1.426981 2.423251 0.000000 2.820636 4.618440 1.813716 3.739614 2.472582 1.406667 2.790049 0.000000 4.636115 2.797643 4.093179 3.747330 2.483367 2.816830 1.401306 2.429910 0.000000 4.137645 4.117795 2.777502 4.258710 2.877567 2.451952 2.434830 1.410002 1.412392 0.000000 5.729266 2.919446 4.954934 4.622365 3.465721 3.910080 2.165934 3.425384 1.093301 2.177460 0.000000 4.995850 4.982505 2.897999 5.350898 3.969752 3.439189 3.430409 2.175219 2.184864 1.092224 2.522932 0.000000 4.034055 2.571139 6.167746 1.017348 2.081635 3.370308 2.663625 4.551401 4.059342 4.842093 4.759857 5.920739 0.000000 2.549209 4.058098 5.324689 1.017040 2.085608 2.664192 3.374015 4.062734 4.565348 4.850321 5.512699 5.926245 1.764186 0.000000 C6H4Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;; 1.4029839 0.5468932 0.3935029 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= 3240 NPrTT= 15444 LenC2= 2897 LenP2D= 9599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.64D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.17593169939 -1665.17766710387 -0.001735404475 -1665.30646345075 -0.128796346884 -1665.29188275720 0.014580693551 -1665.33074810759 -0.038865350393 -1665.33905840963 -0.008310302036 -1665.33922404444 -0.000165634815 -1665.33924496597 -0.000020921528 -1665.33924965732 -0.000004691344 -1665.33940060912 -0.000150951800 -1665.33940065927 -0.000000050153 -1665.33940053967 0.000000119596 -1665.33940087451 -0.000000334837 -1665.33940087924 -0.000000004731 -1665.33940087951 -0.000000000267 -1665.33940087956 -0.000000000049 -1665.33940087957 -0.000000000010 -1665.33940088 17 1.660048504572e+03 -5.412966537235e+03 1.352600248092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711777. 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= 8778 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= 9.04D-15 2.22D-09 XBig12= 2.94D+02 1.11D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 4.22D+01 1.12D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 4.26D-01 9.28D-02. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 7.55D-04 4.21D-03. 38 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 2.07D-07 5.88D-05. 10 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 5.07D-11 8.15D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 8.79D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.481 -2.649 114.676 0.000 -0.001 36.945 274.640 -9.124 237.889 -0.001 -0.001 51.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.300S 2017-10-11T07:22:20.000+02:00 -100.72577 -100.72268 -100.71462 -14.03118 -9.99255 -9.98580 -9.98456 -9.97909 -9.93660 -9.92879 -9.20459 -9.20159 -9.19352 -7.03053 -7.02723 -7.01969 -7.01641 -7.01632 -7.01369 -7.01335 -7.00544 -7.00487 -0.88221 -0.82749 -0.80771 -0.78427 -0.75718 -0.68776 -0.66686 -0.58004 -0.56768 -0.50491 -0.49250 -0.45324 -0.43558 -0.41621 -0.40496 -0.39443 -0.36593 -0.35150 -0.33612 -0.31764 -0.29873 -0.29260 -0.28993 -0.27673 -0.27313 -0.22737 -0.19844 -0.06297 -0.06030 -0.04562 -0.02700 0.01142 0.06292 0.08092 0.10122 0.12445 0.14297 0.18599 0.19257 0.20455 0.21273 0.24669 0.25562 0.31921 0.32849 0.33359 0.34194 0.34408 0.35904 0.36821 0.37170 0.38215 0.38754 0.39870 0.40787 0.42625 0.44346 0.48958 0.49641 0.50396 0.52103 0.52609 0.58915 0.62136 0.63534 0.65035 0.66260 0.68292 0.69637 0.71075 0.71138 0.75571 0.76173 0.79567 0.83777 0.84746 0.89568 0.93587 0.99553 1.00601 1.03646 1.07898 1.12171 1.14635 1.15678 1.20094 1.36244 1.43357 5.84455 5.84955 5.85961 5.88038 5.88055 5.89550 5.90660 5.90856 5.95614 8.70618 8.82343 8.89716 22.20938 22.52049 22.54663 22.61830 22.64203 22.75244 31.47277 217.59605 217.72979 217.80998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H -0.020077 -0.055531 -0.014289 -0.676297 0.706828 -0.227925 -0.312235 -0.091246 -0.221505 -0.262921 0.258062 0.263425 0.327158 0.326555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C C C C C -0.020077 -0.055531 -0.014289 -0.022585 0.706828 -0.227925 -0.312235 -0.091246 0.036556 0.000503 0.00000 -7.04184943e-01 2.84568369e-01 -1.56054939e-04 1.44480504e+02 -2.64877519e+00 1.14675877e+02 -9.12984792e-06 -8.38940153e-04 3.69446421e+01 -0.0045 -0.0036 -0.0034 4.2858 5.7297 12.0861 94.6221 103.4700 190.7111 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 94.6201 103.4590 190.7109 201.5723 252.2204 290.0299 294.8625 314.3950 375.1228 464.4388 473.0058 479.5068 499.0823 565.0754 569.1708 578.8217 723.4178 740.3106 772.7963 886.6090 916.5364 1041.8880 1065.1210 1124.3066 1186.3432 1279.4202 1379.6086 1423.6198 1474.1419 1551.6353 1589.8065 1630.4544 3167.8605 3188.3890 3542.0518 3688.0906 11.3765 8.3765 29.8877 17.9360 5.1243 6.6071 5.7364 14.5083 11.3610 5.3662 1.0879 1.1564 4.5092 5.1113 4.8435 7.8236 9.2728 7.4245 1.3226 6.5778 1.3262 4.5303 1.9193 1.6104 1.6880 2.2853 6.3131 3.6436 4.8042 7.1530 2.2981 1.9096 1.0890 1.0975 1.0446 1.1046 0.0600 0.0528 0.6405 0.4294 0.1921 0.3275 0.2939 0.8449 0.9419 0.6820 0.1434 0.1567 0.6617 0.9616 0.9245 1.5444 2.8592 2.3974 0.4654 3.0465 0.6564 2.8975 1.2829 1.1994 1.3998 2.2040 7.0795 4.3508 6.1511 10.1465 3.4222 2.9909 6.4390 6.5733 7.7220 8.8524 0.0685 0.5385 0.0559 1.3852 14.7103 1.0399 2.8245 0.5325 2.9032 20.7311 74.6777 209.7016 0.1155 10.5070 15.6910 2.6310 6.7384 27.8225 53.3353 54.5071 0.2284 82.8377 63.2894 2.3680 6.0246 3.3825 45.6392 27.6501 108.6916 2.6915 0.8769 298.3542 0.6616 0.2032 86.4555 51.6614 17 17 17 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.27 0.00 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.47 0.00 0.00 -0.46 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.27 0.00 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 -0.50 0.00 0.00 -0.22 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.51 0.00 0.00 -0.54 -0.33 0.52 0.00 0.11 -0.03 0.00 0.04 -0.65 0.00 -0.03 -0.01 0.00 0.07 0.04 0.00 0.11 0.13 0.00 0.09 0.03 0.00 0.12 0.10 0.00 0.09 0.05 0.00 0.08 0.12 0.00 0.12 0.03 0.00 0.11 0.14 0.00 -0.04 -0.11 0.00 -0.11 0.05 0.00 -0.34 -0.02 0.00 0.12 0.46 0.00 0.13 0.13 0.00 0.03 -0.27 0.00 0.04 -0.25 0.00 0.00 -0.21 0.00 0.03 -0.21 0.00 0.07 -0.18 0.00 0.02 -0.22 0.00 0.06 -0.19 0.00 0.05 -0.25 0.00 0.07 -0.19 0.00 0.03 -0.29 0.00 0.02 -0.27 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 -0.39 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.42 0.00 0.00 0.42 0.00 0.00 0.47 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.42 0.00 0.00 -0.33 0.00 0.00 0.25 0.00 0.00 -0.30 0.00 0.00 0.39 0.00 0.00 -0.46 0.00 0.00 0.07 0.00 0.00 -0.39 0.15 0.02 0.00 0.14 0.08 0.00 -0.13 -0.02 0.00 -0.36 -0.16 0.00 -0.04 -0.02 0.00 -0.02 0.11 0.00 0.07 -0.09 0.00 -0.06 0.08 0.00 0.04 -0.09 0.00 0.04 0.02 0.00 0.06 -0.11 0.00 0.15 0.07 0.00 -0.39 -0.45 0.00 -0.58 0.01 0.00 -0.15 -0.02 0.00 0.40 -0.11 0.00 -0.35 0.08 0.00 0.27 0.16 0.00 0.08 0.08 0.00 -0.02 -0.04 0.00 0.17 0.06 0.00 -0.17 -0.07 0.00 -0.02 -0.01 0.00 -0.08 -0.12 0.00 -0.18 0.12 0.00 -0.05 -0.10 0.00 0.30 0.36 0.00 0.44 0.04 0.00 0.18 0.31 0.00 -0.15 0.01 0.00 -0.17 0.08 0.00 0.30 -0.20 0.00 0.12 -0.23 0.00 0.15 -0.03 0.00 -0.05 -0.19 0.00 -0.05 -0.09 0.00 -0.10 -0.22 0.00 -0.07 -0.11 0.00 -0.06 -0.25 0.00 0.01 -0.09 0.00 0.32 -0.01 0.00 0.45 -0.31 0.00 0.04 0.10 0.00 0.09 -0.05 0.00 0.14 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