Gaussian 09 GINC-KIMIK2027 CBGUSER 000237187 EM64L-G09RevD.01 10-Jan-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 237.01849999999985 0 1 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19922.inp" -scrdir="/scratch/" chk=000237187.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 000237187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 13 15 8 10 10 6 7 10 8 16 17 9 18 19 20 21 11 12 13 22 14 23 15 15 24 1.7145 1.7124 1.4632 1.3915 1.2027 1.4923 1.4814 1.4267 1.5417 1.111 1.1095 1.5112 1.1148 1.1214 1.1015 1.1021 1.4008 1.4046 1.3975 1.0904 1.3956 1.0963 1.3996 1.3991 1.0921 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 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 A37 A38 A39 A40 A41 A42 A43 8 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 7 7 11 3 3 4 9 9 13 9 9 14 1 1 11 12 12 15 2 2 13 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 7 10 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 12 12 4 5 5 13 22 22 14 23 23 11 15 15 15 24 24 13 14 14 110.5483 118.6243 109.6526 118.8226 103.3211 108.511 112.8446 112.0387 112.3498 107.7548 113.6382 107.8508 107.2953 111.5805 110.1435 105.9538 106.1179 105.2651 105.4094 114.335 113.8538 110.9357 120.1305 119.7405 120.129 121.5157 109.265 129.1085 119.2366 120.9525 119.8093 120.4491 119.8118 119.7386 119.4649 119.958 120.577 119.3712 120.5072 120.1216 120.0214 119.7415 120.2371 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 1 1 11 11 12 12 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 20 21 4 5 8 16 17 8 16 17 9 18 19 9 18 19 3 4 3 4 3 20 21 3 20 21 3 20 21 11 12 11 12 11 12 13 22 13 22 14 23 14 23 1 15 1 15 15 24 15 24 2 14 2 14 2 13 2 13 -0.8141 -122.3803 120.27 177.6658 -5.8332 -151.414 89.5131 -29.8275 -10.327 -129.3999 111.2595 66.5359 -57.7106 -171.4587 -70.9948 164.7587 51.0106 10.402 -173.4427 151.4011 -32.4436 6.6565 122.2175 -108.8235 123.2613 -121.1776 7.7814 -115.2628 0.2982 129.2572 -104.8065 75.1895 17.3991 -162.6049 134.7814 -45.2226 179.9742 -0.4862 -0.0217 179.5178 -179.9563 -0.2111 0.0397 179.7849 -179.9254 -0.0174 0.5297 -179.5623 -0.018 179.9949 -179.7634 0.2496 -0.0601 179.9466 -179.9676 0.0391 179.9856 -0.0211 -0.0273 179.9659 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|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-06 138 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6026 LenP2D= 19951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.65D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00398 0.00604 0.00636 0.01207 0.01478 0.02066 0.02083 0.02099 0.02100 0.02106 0.02110 0.02121 0.02127 0.03946 0.04334 0.04885 0.05386 0.05545 0.06042 0.06352 0.07962 0.08983 0.10073 0.11398 0.11843 0.13287 0.15991 0.15999 0.16041 0.21351 0.22037 0.22390 0.23000 0.23605 0.24597 0.24684 0.24908 0.25000 0.25300 0.26115 0.28021 0.29189 0.31164 0.31498 0.32116 0.32215 0.32561 0.32675 0.33446 0.33522 0.34102 0.34323 0.34555 0.34583 0.34803 0.38644 0.40430 0.41843 0.42205 0.44976 0.45266 0.45863 0.45973 0.49172 0.99443 RFO step: Lambda=-7.05584707D-07. 1 2 3 0.00159278 0.00000199 0.00000000 0.00001528 0.00001520 0.00001520 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 A41 A42 A43 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42384 3.41890 2.81974 2.68690 2.35631 2.78143 2.77819 2.63594 2.93717 2.08753 2.09430 2.88834 2.08964 2.08846 2.07833 2.08552 2.67129 2.68272 2.66711 2.07019 2.66225 2.07048 2.66453 2.66950 2.06710 1.89135 2.15936 1.96687 2.12041 1.76260 1.94814 1.94221 1.95273 1.96138 1.89536 1.97516 1.89915 1.85106 1.92617 1.92325 1.88566 1.83420 1.87742 1.88185 1.98225 1.95595 1.92551 2.10643 2.09777 2.07895 2.15889 1.89009 2.23417 2.10186 2.10470 2.07661 2.10198 2.08953 2.09166 2.06889 2.11721 2.09708 2.09548 2.10778 2.07991 2.11944 2.07274 2.09100 -0.29511 -2.41261 1.79402 -3.05253 0.09734 3.09818 1.02059 -1.09998 -0.32772 -2.40531 1.75730 1.17521 -0.97272 -2.99745 -1.65805 2.47721 0.45248 0.15935 -2.97349 3.02381 -0.10903 0.36147 2.40888 -1.67763 2.43575 -1.80003 0.39665 -1.70973 0.33767 2.53435 -1.94268 1.18987 0.19023 -2.96040 2.27136 -0.87928 3.12975 -0.01715 -0.00290 3.13339 -3.12947 0.01760 0.00323 -3.13289 -3.13958 0.00089 0.00724 -3.13548 -0.00154 -3.13650 3.13457 -0.00039 -0.00218 3.14127 3.14057 0.00083 -3.14029 -0.00051 -0.00523 3.13456 0.00020 0.00020 -0.00004 -0.00015 0.00010 -0.00007 0.00020 -0.00002 0.00007 -0.00004 0.00002 -0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00007 -0.00008 -0.00006 -0.00004 0.00002 0.00001 -0.00016 -0.00006 -0.00003 -0.00007 0.00009 -0.00009 0.00001 0.00001 -0.00005 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00005 0.00002 0.00003 -0.00015 0.00014 0.00001 -0.00010 0.00003 0.00007 0.00002 -0.00004 0.00002 -0.00006 -0.00001 0.00007 -0.00008 0.00002 0.00006 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00043 0.00043 -0.00011 -0.00007 0.00015 0.00007 0.00054 0.00015 0.00006 -0.00014 0.00001 -0.00008 -0.00007 0.00001 0.00004 -0.00004 0.00003 -0.00001 -0.00013 -0.00003 -0.00001 -0.00001 -0.00022 -0.00012 -0.00002 -0.00046 -0.00014 -0.00065 -0.00040 -0.00013 0.00000 -0.00046 0.00035 -0.00016 0.00036 0.00038 -0.00011 -0.00012 -0.00015 -0.00015 0.00014 0.00003 -0.00017 -0.00048 0.00021 0.00024 0.00009 -0.00029 0.00031 -0.00003 -0.00052 0.00044 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00008 0.00003 0.00006 -0.00004 0.00001 0.00002 0.00000 -0.00005 0.00006 -0.00011 -0.00029 -0.00005 -0.00128 -0.00079 0.00323 0.00291 0.00277 -0.00139 -0.00172 -0.00185 -0.00204 -0.00202 -0.00207 0.00300 0.00302 0.00297 0.00141 0.00194 -0.00305 -0.00253 0.00096 0.00089 0.00138 0.00104 0.00097 0.00146 0.00165 0.00157 0.00207 -0.00060 -0.00062 -0.00058 -0.00060 -0.00059 -0.00061 -0.00013 0.00010 -0.00011 0.00012 0.00008 0.00014 0.00006 0.00012 0.00010 0.00011 -0.00012 -0.00011 -0.00002 0.00002 -0.00007 -0.00003 -0.00020 -0.00006 -0.00022 -0.00007 0.00017 0.00002 0.00013 -0.00002 0.00050 0.00047 0.00023 -0.00017 0.00008 0.00005 0.00007 -0.00013 -0.00016 -0.00008 0.00009 0.00004 -0.00010 0.00012 -0.00013 0.00007 0.00019 -0.00014 -0.00003 -0.00011 0.00009 0.00004 -0.00025 -0.00004 -0.00007 -0.00018 0.00042 -0.00026 0.00003 -0.00027 -0.00021 0.00014 0.00009 0.00022 0.00000 -0.00033 -0.00017 -0.00008 0.00018 0.00027 0.00015 -0.00060 0.00011 0.00019 -0.00007 0.00023 0.00012 -0.00007 -0.00015 0.00021 -0.00010 -0.00010 0.00020 -0.00046 0.00008 0.00037 0.00014 -0.00022 0.00007 -0.00020 -0.00005 0.00025 -0.00038 0.00004 0.00034 -0.00001 -0.00022 0.00024 -0.00325 -0.00290 -0.00320 0.00214 0.00191 -0.00304 -0.00291 -0.00287 -0.00231 -0.00218 -0.00213 0.00045 0.00058 0.00053 -0.00031 -0.00018 -0.00023 0.00033 0.00009 0.00112 0.00088 0.00321 0.00293 0.00322 0.00287 0.00258 0.00287 0.00311 0.00282 0.00311 -0.00050 -0.00030 -0.00083 -0.00063 -0.00036 -0.00016 0.00012 0.00028 -0.00008 0.00008 -0.00016 -0.00002 0.00004 0.00018 0.00014 0.00004 -0.00002 -0.00011 0.00004 -0.00006 -0.00011 -0.00020 0.00000 -0.00006 0.00009 0.00003 -0.00013 -0.00007 -0.00004 0.00002 0.00093 0.00090 0.00013 -0.00025 0.00023 0.00013 0.00061 0.00001 -0.00009 -0.00022 0.00010 -0.00004 -0.00017 0.00013 -0.00009 0.00003 0.00021 -0.00015 -0.00016 -0.00014 0.00007 0.00003 -0.00048 -0.00016 -0.00009 -0.00057 0.00025 -0.00086 -0.00039 -0.00032 -0.00024 -0.00034 0.00042 0.00003 0.00037 0.00005 -0.00028 -0.00020 0.00002 0.00013 0.00029 -0.00050 -0.00009 -0.00030 0.00012 0.00046 0.00022 -0.00035 0.00017 0.00019 -0.00061 0.00039 0.00022 -0.00049 0.00011 0.00039 0.00014 -0.00024 0.00010 -0.00028 -0.00002 0.00030 -0.00042 0.00006 0.00036 -0.00002 -0.00028 0.00029 -0.00337 -0.00319 -0.00324 0.00087 0.00112 0.00020 -0.00001 -0.00009 -0.00369 -0.00390 -0.00398 -0.00159 -0.00145 -0.00154 0.00269 0.00283 0.00274 0.00175 0.00203 -0.00192 -0.00164 0.00419 0.00383 0.00461 0.00392 0.00356 0.00434 0.00475 0.00439 0.00517 -0.00110 -0.00091 -0.00141 -0.00123 -0.00096 -0.00077 0.00000 0.00038 -0.00018 0.00019 -0.00008 0.00012 0.00010 0.00029 0.00023 0.00016 -0.00014 -0.00022 0.00002 -0.00004 -0.00018 -0.00023 -0.00021 -0.00012 -0.00012 -0.00004 0.00004 -0.00005 0.00009 0.00001 3.42477 3.41980 2.81987 2.68665 2.35654 2.78155 2.77880 2.63595 2.93707 2.08731 2.09440 2.88830 2.08947 2.08859 2.07824 2.08555 2.67150 2.68257 2.66694 2.07005 2.66233 2.07051 2.66405 2.66934 2.06701 1.89078 2.15961 1.96601 2.12002 1.76228 1.94791 1.94187 1.95315 1.96142 1.89573 1.97521 1.89887 1.85085 1.92619 1.92337 1.88595 1.83371 1.87733 1.88155 1.98236 1.95641 1.92573 2.10608 2.09794 2.07914 2.15828 1.89048 2.23439 2.10137 2.10481 2.07700 2.10212 2.08929 2.09177 2.06861 2.11719 2.09739 2.09506 2.10784 2.08027 2.11942 2.07246 2.09130 -0.29848 -2.41581 1.79078 -3.05167 0.09847 3.09838 1.02058 -1.10007 -0.33141 -2.40921 1.75332 1.17362 -0.97416 -2.99900 -1.65536 2.48005 0.45521 0.16110 -2.97147 3.02190 -0.11067 0.36566 2.41270 -1.67303 2.43967 -1.79647 0.40098 -1.70498 0.34206 2.53952 -1.94378 1.18896 0.18882 -2.96163 2.27040 -0.88005 3.12975 -0.01677 -0.00308 3.13358 -3.12955 0.01772 0.00332 -3.13260 -3.13934 0.00104 0.00710 -3.13570 -0.00152 -3.13654 3.13439 -0.00062 -0.00239 3.14115 3.14044 0.00080 -3.14025 -0.00056 -0.00514 3.13456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000053 0.005676 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071364e-06 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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 13 15 8 10 10 6 7 10 8 16 17 9 18 19 20 21 11 12 13 22 14 23 15 15 24 1.8118 1.8092 1.4921 1.4218 1.2469 1.4719 1.4702 1.3949 1.5543 1.1047 1.1083 1.5284 1.1058 1.1052 1.0998 1.1036 1.4136 1.4196 1.4114 1.0955 1.4088 1.0957 1.41 1.4126 1.0939 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 7 7 11 3 3 4 9 9 13 9 9 14 1 1 11 12 12 15 2 2 13 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 7 10 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 12 12 4 5 5 13 22 22 14 23 23 11 15 15 15 24 24 13 14 14 108.3661 123.7223 112.6934 121.4906 100.9896 111.6204 111.2805 111.8829 112.379 108.5961 113.1683 108.8133 106.0577 110.3613 110.194 108.0404 105.0921 107.5685 107.8218 113.5743 112.0679 110.3239 120.6897 120.1932 119.1151 123.6953 108.2943 128.0084 120.4279 120.5904 118.981 120.4347 119.7211 119.8435 118.5384 121.3074 120.1541 120.0622 120.7668 119.1699 121.4349 118.7594 119.8057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 1 1 11 11 12 12 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 20 21 4 5 8 16 17 8 16 17 9 18 19 9 18 19 3 4 3 4 3 20 21 3 20 21 3 20 21 11 12 11 12 11 12 13 22 13 22 14 23 14 23 1 15 1 15 15 24 15 24 2 14 2 14 2 13 2 -16.9087 -138.2325 102.7898 -174.8974 5.5775 177.5126 58.4758 -63.0244 -18.7772 -137.8141 100.6857 67.3344 -55.7325 -171.7414 -94.9992 141.934 25.925 9.13 -170.3687 173.2518 -6.2468 20.7107 138.0184 -96.1213 139.5582 -103.1341 22.7261 -97.9606 19.3472 145.2074 -111.3074 68.1746 10.8993 -169.6187 130.1391 -50.3788 179.3216 -0.9826 -0.166 179.5298 -179.3054 1.0084 0.1848 -179.5014 -179.8846 0.0509 0.4147 -179.6497 -0.0883 -179.7081 179.5976 -0.0223 -0.125 179.9815 179.9413 0.0478 -179.9254 -0.029 -0.2995 -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|-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 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112475 0.000000 7.334632 7.426243 0.000000 7.413736 7.127758 2.265446 0.000000 6.044689 6.746556 2.298217 2.376291 0.000000 5.843183 6.900880 2.402144 3.559945 1.492297 0.000000 5.213331 6.017164 3.628188 2.986388 1.481410 2.557277 0.000000 6.844218 7.447021 1.463193 3.486451 2.379918 1.541707 3.729203 0.000000 3.990949 4.506009 4.115156 3.560892 2.504702 3.168731 1.511192 4.188619 0.000000 6.849926 6.951289 1.391479 1.202682 1.426731 2.386340 2.503606 2.346573 3.170721 0.000000 2.692523 4.002189 5.082113 4.902387 3.469407 3.640802 2.524132 4.802363 1.400818 4.352014 0.000000 4.502933 3.988650 4.190140 3.289072 3.214646 4.016173 2.522406 4.630445 1.404596 3.270621 2.431137 0.000000 1.714535 2.699826 5.934110 5.776542 4.665670 4.742645 3.802571 5.690728 2.414009 5.323640 1.397464 2.788401 0.000000 4.002765 2.695682 5.197924 4.498793 4.486618 5.042051 3.809839 5.552065 2.430528 4.491592 2.815007 1.395617 2.426601 0.000000 2.700915 1.712365 5.986064 5.613721 5.081121 5.344435 4.304800 6.022194 2.793651 5.383622 2.429303 2.412593 1.399558 1.399101 0.000000 6.362363 7.777750 3.196377 4.313231 2.124654 1.111042 3.050288 2.212859 3.915406 3.180781 4.236163 4.936595 5.435891 6.001630 6.209541 0.000000 4.839037 6.087350 3.142610 4.203182 2.177949 1.109476 2.713065 2.215549 2.826921 3.101732 2.913719 3.761198 3.885594 4.561615 4.608411 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97449 1.00961 1.09058 0.91858 1.79436 1.79175 1.80282 0.22750 0.22778 0.22720 0.82231 0.78878 0.92584 0.75144 0.69854 0.94655 0.74382 1.22404 0.97447 1.00969 1.09083 0.91693 1.78869 1.80348 1.79675 0.22795 0.22680 0.22768 0.75050 0.93831 0.84887 0.63429 0.92688 0.82363 1.13239 0.85926 0.95635 0.87845 1.25232 1.02421 1.15093 0.43061 0.19468 0.34027 1.13243 0.85924 0.97174 0.83358 1.12315 1.07092 1.22502 0.39131 0.20354 0.40935 1.15932 0.83095 0.83208 0.70809 1.06462 0.92047 1.05643 0.28991 0.05054 0.26223 1.17430 0.81425 0.73381 0.63312 0.94513 0.83732 0.86087 0.17471 0.10200 0.09829 1.17428 0.81419 0.72608 0.73684 0.80647 0.97210 0.87090 0.06074 0.29735 0.12875 1.17438 0.81420 0.75055 0.60983 0.96145 0.69652 0.94405 0.17973 0.04457 0.13644 1.17436 0.81400 0.75843 0.34889 0.87893 0.90170 0.82479 -0.08248 -0.21743 0.07164 1.17447 0.81428 0.80124 0.13202 0.80535 0.88847 0.80681 0.14183 0.04370 0.13783 1.17434 0.81398 0.75026 0.52667 0.88004 0.92530 0.83064 0.08256 0.22651 0.20620 1.17435 0.81402 0.75333 0.55735 0.90366 0.91645 0.81058 0.13073 0.14747 0.14955 1.17432 0.81389 0.74636 0.62236 0.87493 0.84865 0.89032 0.06471 -0.07172 0.14650 1.17436 0.81404 0.75339 0.51635 0.88479 0.91129 0.83137 0.01307 0.12027 0.19577 1.17432 0.81391 0.74659 0.63275 0.83431 0.93613 0.84340 0.03767 0.00418 0.12884 0.51227 0.24371 0.51267 0.24397 0.51041 0.25933 0.50165 0.23562 0.51485 0.24673 0.51529 0.24585 0.51410 0.21798 0.50903 0.20231 0.51169 0.22541 -0.2605 4.0742 -0.8416 4.1684 -114.5672 -99.5272 -98.5428 -17.1544 -0.5975 -0.6473 -10.3548 4.6852 5.6696 -17.1544 -0.5975 -0.6473 -153.1982 -22.6981 -22.1560 -38.2652 28.8600 -5.9373 -49.8890 -6.0418 -2.7930 -9.2864 -4644.2677 -993.4325 -591.5197 -282.7069 -190.9409 -196.0190 23.5480 -187.4441 50.6065 -938.7894 -871.8122 -256.3931 34.3374 -64.4507 -56.5323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295042 0.000000 8.077946 8.221729 0.000000 7.821032 7.649402 2.354476 0.000000 6.204168 6.872485 2.283079 2.375390 0.000000 6.165774 7.098412 2.418675 3.591048 1.471867 0.000000 5.327339 6.172795 3.682803 2.945647 1.470157 2.594298 0.000000 7.630598 8.243912 1.492141 3.561476 2.335464 1.554282 3.772258 0.000000 4.105682 4.644505 4.468534 3.743537 2.503127 3.239078 1.528446 4.531574 0.000000 7.313826 7.473652 1.421847 1.246905 1.394879 2.386678 2.499888 2.363284 3.394309 0.000000 2.778132 4.125421 5.569388 5.123719 3.535253 3.851103 2.557314 5.322878 1.413586 4.641604 0.000000 4.630708 4.099141 4.586118 3.594649 3.171161 3.980053 2.556170 4.977279 1.419634 3.547384 2.442630 0.000000 1.811820 2.814635 6.557129 6.107355 4.734449 4.939977 3.855752 6.341589 2.451744 5.702458 1.411373 2.819225 0.000000 4.125359 2.779938 5.744036 4.894548 4.467678 5.039736 3.853729 6.052919 2.454852 4.852192 2.821150 1.408803 2.442086 0.000000 2.815279 1.809202 6.634420 6.015557 5.115720 5.450455 4.363963 6.662890 2.835576 5.792105 2.445283 2.444205 1.410009 1.412637 0.000000 6.165120 7.589460 3.304235 4.406282 2.141229 1.104673 2.915494 2.217198 3.684658 3.242110 4.008437 4.694055 5.183550 5.728718 5.938242 0.000000 5.466796 6.264606 3.021039 4.121333 2.139782 1.108257 2.941706 2.226136 3.030542 3.005704 3.434939 3.635757 4.287176 4.448667 4.731906 1.797042 0.000000 5.234916 6.649758 4.355894 3.860337 2.105387 2.853324 1.105790 4.153917 2.176017 3.316743 2.649333 3.461904 4.055934 4.626414 4.864431 2.736592 3.292026 0.000000 6.068652 6.634976 3.931414 2.526210 2.069201 3.453051 1.105165 4.360935 2.173419 2.557909 3.332202 2.800556 4.530082 4.153409 4.860223 3.824860 3.908431 1.789158 0.000000 7.876661 8.325843 2.103984 4.328362 3.231632 2.234428 4.618887 1.099803 5.122809 3.192711 5.810968 5.423862 6.658110 6.321783 6.888603 2.885244 2.440166 5.041890 5.274948 0.000000 8.360711 9.221713 2.110078 4.076151 2.917033 2.218704 4.292337 1.103607 5.283135 2.956588 6.030086 5.872913 7.154311 7.020635 7.594516 2.414586 3.087702 4.469918 4.802124 1.808494 0.000000 2.878318 4.980335 5.896365 5.624449 3.747125 3.894294 2.776197 5.441117 2.185057 5.024996 1.095497 3.442672 2.165726 3.916498 3.430224 3.741093 3.619169 2.412295 3.623320 5.988097 5.989254 0.000000 5.726319 4.952700 4.103450 2.784752 3.094271 4.105290 2.756475 4.808981 2.181308 3.026313 3.436061 1.095652 3.914859 2.172884 3.436026 4.949662 3.943737 3.814900 2.684671 5.290413 5.689046 4.351478 0.000000 4.982758 2.886061 6.181512 5.243192 5.219694 5.821622 4.735885 6.655676 3.450383 5.361068 3.914933 2.181257 3.427985 1.093863 2.167573 6.610842 5.221196 5.597187 4.898791 6.841883 7.665764 5.010196 2.513616 0.000000 0.9696579 0.2165114 0.1975406 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5939 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1510.55931128116 -1510.48357324067 0.075738040495 -1510.75782736649 -0.274254125822 -1510.71324062290 0.044586743595 -1510.82903426356 -0.115793640665 -1510.84178654615 -0.012752282593 -1510.84268858630 -0.000902040145 -1510.84278049707 -0.000091910770 -1510.84278671242 -0.000006215352 -1510.84265736454 0.000129347885 -1510.84265771095 -0.000000346417 -1510.84265767240 0.000000038555 -1510.84265797428 -0.000000301885 -1510.84265800191 -0.000000027624 -1510.84265800336 -0.000000001451 -1510.84265800353 -0.000000000175 -1510.84265800350 0.000000000033 -1510.84265800353 -0.000000000031 -1510.84265800 18 1.506299379679e+03 -5.916065299664e+03 1.723240514492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02498976e-01 1.60291545e+00 -3.31093991e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030639704 0.038251327 -0.000153013 0.040155620 -0.009158350 0.026745769 -0.005749833 -0.004497906 0.008738744 0.006719110 -0.065219204 -0.018786437 0.004253645 -0.000043254 0.019942808 -0.000606049 0.007281515 -0.014805737 -0.009465265 -0.005600484 -0.020209824 -0.007357545 0.002651040 0.008955063 -0.007967536 0.003784027 -0.007508129 -0.001982117 0.055078125 -0.002913024 -0.001917559 0.000153644 -0.001055033 -0.006741146 -0.011417693 0.001125097 -0.019608299 -0.018012376 -0.002377405 -0.001784096 -0.006470355 0.002566354 -0.024166073 0.000215283 -0.013795943 0.001822286 -0.000697725 0.004136827 -0.000268907 -0.003937610 -0.000365336 -0.000117049 -0.003767047 0.004942463 -0.000207199 0.007161307 0.006869681 -0.000025287 0.006325454 -0.000831056 0.002383126 0.005286926 0.000599580 -0.000032932 0.002604915 -0.001908131 0.000837730 0.000669974 -0.000640893 0.001185670 -0.000641534 0.000727576 0.065219204 0.014962721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.86277938267 -1510.86289329379 -0.000113911115 -1510.86289100763 0.000002286152 -1510.86289446142 -0.000003453785 -1510.86289463500 -0.000000173584 -1510.86289470397 -0.000000068967 -1510.86289470493 -0.000000000960 -1510.86289470511 -0.000000000178 -1510.86289470512 -0.000000000010 -1510.86289471 9 1.505527740552e+03 -5.847247529108e+03 1.689296082671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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0.00339 0.00190 -0.04375 0.06920 -0.08282 -0.23758 0.14944 -0.06394 -0.01879 0.01992 0.00958 -0.14638 -0.06214 -0.06386 -0.02378 0.02329 0.09042 -0.00814 0.00643 0.01092 -0.05015 0.02877 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97482 1.00994 1.09265 0.92259 1.79322 1.79144 1.80266 0.22796 0.22824 0.22752 0.80310 0.77912 0.92011 0.76867 0.74163 0.96082 0.74384 1.22401 0.97480 1.00999 1.09293 0.92097 1.78642 1.80298 1.79791 0.22854 0.22718 0.22792 0.71609 0.92773 0.85941 0.64274 0.94417 0.87341 1.13247 0.85921 0.95986 0.89338 1.21825 1.00853 1.16941 0.41490 0.20968 0.37088 1.13252 0.85917 0.97487 0.85407 1.19468 1.04387 1.14415 0.42402 0.23359 0.39745 1.15917 0.83116 0.82119 0.67075 1.05234 0.96438 1.07252 0.27006 0.08306 0.25966 1.17430 0.81430 0.73579 0.62438 0.91307 0.85127 0.87926 0.11595 0.10827 0.14164 1.17426 0.81420 0.72743 0.72809 0.81793 0.98274 0.85704 0.05715 0.28829 0.12450 1.17442 0.81419 0.74901 0.62441 0.91697 0.69447 0.97353 0.12153 0.04880 0.18477 1.17441 0.81403 0.75838 0.37284 0.88232 0.88299 0.81605 -0.12276 -0.17851 0.08062 1.17452 0.81432 0.79892 0.13096 0.80562 0.87449 0.79224 0.14007 0.04306 0.14058 1.17437 0.81401 0.75127 0.54215 0.88135 0.91151 0.82799 0.06234 0.22209 0.22138 1.17438 0.81405 0.75351 0.56578 0.91019 0.89965 0.80493 0.13396 0.15068 0.15568 1.17446 0.81394 0.74219 0.66910 0.85105 0.82308 0.87226 0.03962 -0.05188 0.12581 1.17439 0.81407 0.75513 0.52112 0.88741 0.89813 0.82778 -0.01645 0.13399 0.20498 1.17446 0.81395 0.74243 0.68002 0.79908 0.91334 0.83390 0.02556 -0.00487 0.12975 0.51320 0.25056 0.51282 0.24205 0.51359 0.25390 0.50487 0.22629 0.51374 0.24982 0.51445 0.24998 0.51092 0.22824 0.50986 0.20984 0.50997 0.22711 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 23 24 Cl Cl O O N C C C C C C C C C C H H H H H H H H H -0.012334 -0.001035 -0.236565 -0.258413 -0.184285 -0.358239 -0.571634 -0.302098 0.519635 0.285216 -0.408460 -0.362793 -0.059619 -0.200545 -0.107613 0.236240 0.245128 0.232512 0.268842 0.236432 0.235577 0.260838 0.280296 0.262916 0.00000 -3.22086142e-01 1.70150965e+00 -1.28264559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8187 4.3248 -0.3260 4.4137 -119.7276 -100.1936 -98.1082 -19.9985 -1.0192 -1.9878 -13.7177 5.8162 7.9016 -19.9985 -1.0192 -1.9878 -180.1703 -18.5605 8.0515 -46.2688 40.0604 6.3154 -61.5388 -4.4968 10.2286 -7.0698 -5599.2816 -974.4290 -523.2927 -349.9115 -72.8979 -207.7201 40.5079 -83.6370 72.7555 -1078.6637 -985.1862 -241.7963 35.8268 -37.3222 -62.5139 0 -1510.8628947 9.182E-9 1.117E-4 -10.1988102,4.3241742,5.874636,-14.8683878,-0.7577164,-1.4778643 C01 [X(C10H9Cl2N1O2)] -0.3220861 1.7015097 -0.1282646 @ 0.000129695 0.000151933 -0.000029250 0.000168015 -0.000044518 0.000090004 0.000028426 -0.000135526 -0.000042672 -0.000047629 -0.000107407 0.000015687 -0.000089574 0.000124552 0.000025972 -0.000025001 -0.000001611 0.000051452 0.000192753 0.000000972 -0.000151861 -0.000022712 0.000050537 -0.000034212 -0.000022067 -0.000173722 0.000093950 -0.000012585 0.000344727 0.000148623 0.000109542 0.000213501 -0.000103422 0.000010963 0.000097028 -0.000048733 -0.000193124 -0.000374835 0.000130908 0.000139205 -0.000068591 0.000092607 -0.000301561 0.000188586 -0.000232170 0.000031473 -0.000062189 -0.000018152 0.000035057 -0.000043329 -0.000009323 -0.000007248 -0.000014901 0.000043374 -0.000022160 -0.000037710 -0.000009304 -0.000000467 -0.000024997 -0.000013716 -0.000039731 -0.000061803 0.000014733 -0.000014317 -0.000041853 0.000021703 -0.000020448 0.000004383 -0.000018338 -0.000026506 0.000016777 -0.000017862 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000237187 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20488.inp" -scrdir="/scratch/" chk=000237187-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 000237187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000346 0.000116 0.101275 0.034555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.5608239843 184 420 184 63 63 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 24 24 24 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 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295042 0.000000 8.077946 8.221730 0.000000 7.821032 7.649402 2.354476 0.000000 6.204168 6.872486 2.283078 2.375390 0.000000 6.165774 7.098412 2.418675 3.591048 1.471867 0.000000 5.327339 6.172796 3.682803 2.945646 1.470158 2.594298 0.000000 7.630598 8.243912 1.492141 3.561476 2.335464 1.554282 3.772258 0.000000 4.105682 4.644505 4.468535 3.743537 2.503128 3.239078 1.528446 4.531574 0.000000 7.313826 7.473653 1.421847 1.246905 1.394879 2.386679 2.499889 2.363285 3.394309 0.000000 2.778132 4.125421 5.569388 5.123718 3.535253 3.851102 2.557313 5.322877 1.413585 4.641604 0.000000 4.630708 4.099141 4.586118 3.594648 3.171161 3.980052 2.556170 4.977279 1.419634 3.547383 2.442630 0.000000 1.811819 2.814636 6.557130 6.107355 4.734450 4.939978 3.855752 6.341590 2.451745 5.702459 1.411373 2.819226 0.000000 4.125359 2.779939 5.744036 4.894547 4.467678 5.039735 3.853729 6.052919 2.454851 4.852192 2.821150 1.408803 2.442087 0.000000 2.815279 1.809203 6.634420 6.015557 5.115721 5.450455 4.363963 6.662890 2.835576 5.792105 2.445283 2.444206 1.410009 1.412637 0.000000 6.165121 7.589461 3.304234 4.406282 2.141229 1.104673 2.915495 2.217197 3.684659 3.242110 4.008437 4.694055 5.183551 5.728718 5.938243 0.000000 5.466796 6.264606 3.021039 4.121333 2.139782 1.108258 2.941706 2.226136 3.030542 3.005704 3.434939 3.635756 4.287176 4.448666 4.731905 1.797042 0.000000 5.234916 6.649758 4.355893 3.860336 2.105387 2.853323 1.105790 4.153916 2.176017 3.316743 2.649333 3.461904 4.055935 4.626414 4.864431 2.736592 3.292025 0.000000 6.068652 6.634976 3.931414 2.526210 2.069201 3.453051 1.105165 4.360935 2.173419 2.557908 3.332201 2.800555 4.530082 4.153408 4.860223 3.824860 3.908431 1.789158 0.000000 7.876661 8.325843 2.103984 4.328362 3.231632 2.234429 4.618888 1.099803 5.122809 3.192712 5.810967 5.423861 6.658110 6.321782 6.888603 2.885244 2.440166 5.041890 5.274949 0.000000 8.360711 9.221713 2.110077 4.076150 2.917032 2.218704 4.292337 1.103607 5.283135 2.956588 6.030085 5.872912 7.154311 7.020634 7.594515 2.414586 3.087702 4.469917 4.802124 1.808494 0.000000 2.878318 4.980336 5.896365 5.624449 3.747126 3.894295 2.776197 5.441117 2.185057 5.024997 1.095497 3.442672 2.165726 3.916498 3.430224 3.741094 3.619169 2.412296 3.623320 5.988097 5.989254 0.000000 5.726319 4.952700 4.103451 2.784751 3.094270 4.105289 2.756474 4.808981 2.181308 3.026313 3.436061 1.095652 3.914860 2.172885 3.436027 4.949661 3.943737 3.814900 2.684670 5.290413 5.689045 4.351478 0.000000 4.982757 2.886061 6.181513 5.243192 5.219695 5.821622 4.735885 6.655676 3.450382 5.361068 3.914933 2.181257 3.427985 1.093863 2.167573 6.610842 5.221195 5.597187 4.898791 6.841883 7.665764 5.010196 2.513616 0.000000 C10H9Cl2NO2 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 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,11,7,9,15,13,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s9;s9;s1s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9696581 0.2165114 0.1975406 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= 6786 NPrTT= 33751 LenC2= 5939 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1510.59551766783 -1509.83574902532 0.759768642509 -1510.44473509960 -0.608986074284 -1510.84602110537 -0.401286005773 -1510.84213745484 0.003883650538 -1510.81608039862 0.026057056219 -1510.86104516026 -0.044964761640 -1510.86290619898 -0.001861038729 -1510.86296029923 -0.000054100241 -1510.86296512133 -0.000004822102 -1510.86291182839 0.000053292938 -1510.86291179101 0.000000037378 -1510.86291200715 -0.000000216141 -1510.86291219070 -0.000000183543 -1510.86291221992 -0.000000029228 -1510.86291222171 -0.000000001785 -1510.86291222176 -0.000000000051 -1510.86291222178 -0.000000000020 -1510.86291222176 0.000000000018 -1510.86291222 19 1.505527629053e+03 -5.847247396701e+03 1.689296031442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 2.85D+02 6.68D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 6.82D+01 2.21D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 5.30D-01 1.55D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 1.43D-03 4.80D-03. 61 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 2.47D-07 4.42D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.53D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 3.66D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.871 7.002 134.779 12.602 -1.019 89.050 295.779 28.949 277.266 38.384 -2.347 152.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.100S 2018-01-10T09:23:21.000+01:00 -100.72111 -100.71970 -18.80887 -18.75465 -14.05361 -10.04998 -9.99206 -9.99082 -9.98014 -9.96933 -9.96392 -9.94613 -9.94274 -9.94068 -9.93266 -9.20004 -9.19862 -7.02614 -7.02474 -7.01201 -7.01139 -7.01060 -7.00994 -1.02061 -0.94458 -0.88120 -0.84483 -0.79103 -0.78330 -0.72632 -0.70667 -0.69280 -0.65281 -0.60836 -0.58289 -0.55818 -0.52587 -0.48775 -0.48215 -0.46511 -0.46008 -0.45034 -0.43256 -0.40996 -0.40783 -0.39223 -0.38635 -0.38327 -0.37530 -0.37342 -0.36752 -0.35018 -0.34010 -0.31748 -0.31094 -0.30366 -0.29297 -0.27422 -0.25425 -0.24900 -0.24129 -0.23422 -0.22374 -0.07037 -0.06978 -0.05476 -0.01638 0.00483 0.01267 0.05895 0.06559 0.07027 0.08708 0.09946 0.10739 0.11040 0.11891 0.12006 0.13428 0.14437 0.15037 0.16737 0.17557 0.18390 0.19950 0.21553 0.22152 0.22938 0.23053 0.25181 0.26299 0.27822 0.28346 0.28805 0.29294 0.30740 0.31074 0.31887 0.32751 0.33507 0.34675 0.34817 0.35216 0.36277 0.36787 0.36889 0.38114 0.39354 0.40506 0.41854 0.44785 0.44941 0.47662 0.47725 0.49250 0.50500 0.50991 0.51596 0.55265 0.58871 0.60389 0.61828 0.63383 0.64892 0.65750 0.67553 0.69021 0.70675 0.71614 0.73575 0.74981 0.76801 0.77576 0.81453 0.83300 0.84178 0.85593 0.85989 0.89442 0.90567 0.93108 0.95007 0.96205 0.97161 0.97795 1.01701 1.03170 1.05209 1.06516 1.07242 1.11453 1.14838 1.16010 1.22662 1.23498 1.29010 1.31669 1.40708 1.45207 1.64853 1.72518 5.84149 5.84450 5.87820 5.88400 5.90669 5.94286 8.72837 8.89226 22.24437 22.36190 22.46162 22.49165 22.54357 22.56306 22.59541 22.62604 22.66367 22.75440 31.45825 41.49100 41.55178 217.62310 217.80527 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 23 24 Cl Cl O O N C C C C C C C C C C H H H H H H H H H -0.012312 -0.001038 -0.236606 -0.258426 -0.184467 -0.358349 -0.571360 -0.302000 0.519600 0.285353 -0.408513 -0.362830 -0.059627 -0.200490 -0.107626 0.236284 0.245152 0.232457 0.268775 0.236414 0.235551 0.260830 0.280320 0.262906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N C C C C C C C C C C -0.012312 -0.001038 -0.236606 -0.258426 -0.184467 0.123088 -0.070128 0.169965 0.519600 0.285353 -0.147683 -0.082510 -0.059627 0.062416 -0.107626 0.00000 -2.18082089e-01 1.67689045e+00 3.94612735e-01 1.79870686e+02 7.00235927e+00 1.34778693e+02 1.26019917e+01 -1.01899252e+00 8.90496387e+01 -4.2914 -0.0026 -0.0010 0.0006 1.8473 8.8430 17.2164 35.4221 41.8290 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 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|A|A|A|A|A|A 17.1533 35.4112 41.8021 99.2076 130.3119 162.7221 168.8424 181.5534 186.8064 249.6482 301.8590 309.3155 363.7347 433.3816 435.6597 445.8578 496.0940 553.4907 629.9309 654.2549 663.5734 673.9025 684.9733 723.7994 757.4565 834.5026 848.3844 855.2985 885.4876 925.1238 948.3437 973.6980 999.4629 1001.9467 1015.8889 1103.2789 1118.8078 1145.1239 1156.4477 1181.6273 1195.6683 1204.4810 1245.6216 1257.9713 1292.0640 1337.3259 1355.8729 1369.5285 1384.1564 1398.8441 1453.3049 1464.4218 1482.7691 1498.9283 1571.1877 1595.5581 1703.3313 2973.6790 3003.5507 3028.3743 3047.3694 3065.4402 3118.7344 3144.0774 3145.8516 3172.1440 7.5287 5.4994 8.5171 5.5563 2.2891 8.0931 6.0794 5.7826 14.7501 6.8462 3.6098 6.3732 4.1077 4.2022 4.6772 4.2679 6.2575 6.0112 5.3375 6.2520 5.4219 6.7388 8.3656 4.0122 3.6885 1.7010 2.8715 1.6764 1.5534 2.3831 2.7894 1.3735 3.5147 5.8522 3.6145 1.5675 2.1234 1.7809 1.7105 1.1801 1.2482 2.3134 2.1960 1.7906 1.6944 1.3187 1.3676 5.3222 2.6298 1.9798 1.4640 1.6503 1.0920 1.0904 7.5607 6.4439 11.3145 1.0632 1.0603 1.0697 1.0935 1.1029 1.1069 1.0916 1.0913 1.0961 0.0013 0.0041 0.0088 0.0322 0.0229 0.1263 0.1021 0.1123 0.3033 0.2514 0.1938 0.3593 0.3202 0.4650 0.5230 0.4999 0.9074 1.0850 1.2479 1.5768 1.4066 1.8031 2.3126 1.2384 1.2469 0.6979 1.2177 0.7226 0.7176 1.2017 1.4781 0.7673 2.0686 3.4614 2.1978 1.1242 1.5660 1.3759 1.3478 0.9708 1.0514 1.9774 2.0075 1.6695 1.6666 1.3895 1.4813 5.8815 2.9686 2.2825 1.8218 2.0852 1.4146 1.4434 10.9968 9.6655 19.3412 5.5395 5.6360 5.7801 5.9827 6.1064 6.3431 6.3580 6.3630 6.4982 4.9031 8.1048 1.9523 0.5214 0.2698 1.7052 4.2912 2.2428 0.9830 3.3560 5.1288 1.0851 3.5074 2.9792 18.4364 12.5052 2.0407 4.0461 6.3213 26.9325 3.6860 5.8191 18.5089 15.2731 25.0444 21.6758 26.4969 7.2422 2.7394 60.7618 8.0243 2.4647 43.2017 31.0105 125.5421 1.8565 29.7859 40.7727 52.6560 22.2387 22.3543 9.0988 128.9089 42.9728 8.6132 6.5699 8.7628 20.3466 55.8138 16.8649 50.1755 37.4832 8.1378 6.5941 16.3387 3.6155 413.8006 39.7312 31.1592 28.7215 48.5289 4.0520 20.7397 1.1706 0.7945 0.9019 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.12 0.03 0.20 -0.02 -0.02 -0.05 0.13 0.07 0.12 0.14 -0.12 0.24 0.01 0.02 -0.07 0.00 0.16 -0.17 -0.02 -0.06 -0.10 0.06 0.15 -0.06 -0.01 -0.05 -0.10 0.09 -0.02 0.11 -0.05 -0.02 0.02 0.02 -0.07 -0.20 -0.06 -0.01 0.04 0.02 -0.06 -0.19 -0.02 -0.03 -0.07 -0.07 0.12 -0.30 0.04 0.29 -0.19 -0.02 -0.08 -0.16 -0.04 -0.10 -0.05 0.11 0.30 -0.05 0.01 0.06 -0.11 -0.08 0.00 0.09 0.05 -0.09 -0.28 0.05 -0.08 -0.26 -0.08 0.04 0.03 -0.03 0.06 0.10 0.07 0.05 0.05 -0.23 0.10 -0.10 0.04 -0.03 -0.03 0.24 -0.11 0.03 -0.01 -0.09 -0.09 0.26 -0.02 0.13 0.00 -0.07 -0.10 -0.06 0.04 -0.03 -0.03 -0.05 -0.08 0.02 -0.06 -0.08 -0.04 -0.01 -0.02 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.31 -0.08 0.10 0.29 -0.23 -0.07 -0.01 -0.11 -0.14 -0.06 -0.13 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