Gaussian 09 GINC-KIMIK2108 CBGUSER 000017584 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.4341999999999 0 1 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25541.inp" -scrdir="/scratch/" chk=000017584.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 11 11 13 14 14 12 13 15 8 8 9 9 10 11 12 13 12 14 15 15 16 1.7395 1.7397 1.7305 1.2506 1.2506 1.2527 1.2527 1.4286 1.4242 1.3949 1.395 1.395 1.3948 1.3949 1.3948 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 8 8 12 9 9 12 1 1 10 2 2 10 11 11 15 3 3 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 10 10 7 11 11 12 13 13 12 14 14 10 11 11 10 15 15 15 16 16 13 14 14 122.7235 118.6346 118.6419 122.3702 118.8116 118.8182 119.9301 120.0733 119.9965 121.9206 118.0775 120.0018 120.283 119.7172 119.9997 119.8806 120.1241 119.9951 119.9996 121.4441 118.5563 122.5719 117.4208 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 7 7 8 8 13 13 8 8 12 12 9 9 14 14 9 9 12 12 2 2 10 10 11 11 16 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 12 13 12 13 12 14 12 14 1 11 1 11 2 15 2 15 1 10 1 10 15 16 15 16 3 14 3 14 3 13 3 13 0.0012 179.9131 179.9798 -0.1083 179.9211 0.0048 -0.11 179.9737 -0.2082 179.9167 179.8798 0.0047 -0.0818 -179.9166 179.8301 -0.0047 0.2048 -179.9194 -179.8805 -0.0047 179.9227 -0.0509 0.0047 -179.9689 0.1286 -179.8296 179.963 0.0047 -179.9651 -0.0047 0.0092 179.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 5460 NPrTT= 27343 LenC2= 4683 LenP2D= 15304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00260 0.01878 0.01948 0.02067 0.02153 0.02158 0.02168 0.02233 0.02458 0.02951 0.09223 0.09914 0.14151 0.17318 0.20368 0.23275 0.24747 0.24971 0.25046 0.25060 0.25304 0.26083 0.29179 0.30457 0.31655 0.32693 0.34222 0.35683 0.40707 0.42284 0.43422 0.44917 0.46079 0.47178 0.50473 0.62911 0.73709 0.82268 0.82747 0.83586 1.09117 RFO step: Lambda=-2.13366886D-07. 1 2 3 0.00133490 0.00000113 0.00000000 0.00000152 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.38938 3.38275 3.39448 2.42352 2.42377 2.43907 2.42510 2.82668 2.82026 2.66815 2.66592 2.67654 2.66623 2.67226 2.65009 2.06561 2.20917 2.03630 2.03771 2.18138 2.03374 2.06770 2.07685 2.07059 2.13575 2.15274 2.01964 2.11078 2.06496 2.16519 2.05214 2.09294 2.11876 2.07146 2.09894 2.07036 2.11388 2.11012 2.07606 2.09701 -1.58168 1.56293 1.56379 -1.57478 -2.67488 0.47313 0.49428 -2.64089 -0.02964 -3.12753 3.10881 0.01093 -0.01581 3.11961 3.12892 -0.01886 0.06325 -3.12478 -3.08508 0.01007 3.11247 -0.03366 -0.02287 3.11418 0.00073 3.14107 -3.13459 0.00575 -3.12817 0.01465 0.01808 -3.12229 0.00002 -0.00002 0.00005 -0.00006 -0.00006 -0.00005 0.00011 0.00010 -0.00008 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00011 -0.00011 -0.00001 -0.00002 0.00003 0.00018 -0.00020 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 -0.00009 0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 0.00005 0.00017 -0.00006 -0.00008 -0.00003 0.00007 0.00008 0.00004 0.00007 0.00009 0.00003 0.00006 -0.00003 -0.00005 -0.00001 0.00017 0.00007 -0.00024 -0.00007 0.00009 -0.00001 0.00019 -0.00020 0.00001 -0.00005 0.00012 -0.00008 -0.00029 0.00030 0.00002 -0.00021 0.00028 -0.00006 0.00005 -0.00007 0.00002 0.00008 -0.00014 0.00005 0.00205 0.00182 0.00164 0.00141 -0.00127 -0.00183 -0.00125 -0.00181 0.00094 0.00014 0.00118 0.00039 0.00031 0.00047 0.00007 0.00023 -0.00209 -0.00125 -0.00150 -0.00066 0.00087 0.00067 0.00032 0.00013 -0.00062 -0.00042 -0.00079 -0.00059 0.00051 0.00032 0.00072 0.00052 -0.00001 -0.00009 0.00007 -0.00004 -0.00002 -0.00004 0.00009 0.00020 -0.00014 -0.00006 -0.00010 -0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00015 -0.00010 -0.00004 -0.00003 0.00008 0.00012 -0.00018 0.00006 0.00007 -0.00010 0.00004 0.00009 -0.00005 -0.00004 0.00006 -0.00005 -0.00002 -0.00006 0.00010 -0.00004 -0.00005 0.00003 0.00003 0.00063 0.00093 0.00068 0.00098 0.00023 0.00004 0.00000 -0.00019 0.00027 0.00029 -0.00004 -0.00002 0.00019 -0.00052 0.00050 -0.00022 -0.00007 -0.00009 0.00013 0.00011 0.00022 0.00007 0.00004 -0.00012 -0.00055 -0.00037 0.00018 0.00036 -0.00010 -0.00028 0.00006 -0.00012 0.00009 -0.00004 0.00024 -0.00011 -0.00010 -0.00008 0.00016 0.00028 -0.00009 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00005 -0.00001 0.00012 0.00022 -0.00034 -0.00012 0.00005 0.00007 0.00031 -0.00038 0.00007 0.00002 0.00002 -0.00004 -0.00020 0.00024 -0.00001 -0.00015 0.00023 -0.00008 -0.00001 0.00003 -0.00002 0.00003 -0.00011 0.00008 0.00268 0.00275 0.00233 0.00239 -0.00104 -0.00179 -0.00125 -0.00200 0.00121 0.00043 0.00114 0.00037 0.00050 -0.00005 0.00057 0.00002 -0.00215 -0.00134 -0.00136 -0.00055 0.00110 0.00074 0.00036 0.00001 -0.00117 -0.00079 -0.00061 -0.00022 0.00041 0.00004 0.00078 0.00040 3.38947 3.38271 3.39472 2.42342 2.42368 2.43899 2.42527 2.82696 2.82017 2.66815 2.66591 2.67654 2.66630 2.67220 2.65004 2.06560 2.20929 2.03652 2.03737 2.18126 2.03380 2.06777 2.07716 2.07021 2.13581 2.15276 2.01966 2.11075 2.06476 2.16543 2.05212 2.09279 2.11899 2.07138 2.09893 2.07039 2.11386 2.11015 2.07595 2.09709 -1.57900 1.56568 1.56611 -1.57239 -2.67592 0.47134 0.49303 -2.64289 -0.02843 -3.12709 3.10995 0.01129 -0.01530 3.11956 3.12949 -0.01884 0.06110 -3.12613 -3.08645 0.00951 3.11357 -0.03292 -0.02251 3.11419 -0.00044 3.14028 -3.13519 0.00553 -3.12776 0.01469 0.01885 -3.12188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000048 0.005971 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 9 10 10 11 11 13 14 14 12 13 15 8 8 9 9 10 11 12 13 12 14 15 15 16 1.7936 1.7901 1.7963 1.2825 1.2826 1.2907 1.2833 1.4958 1.4924 1.4119 1.4107 1.4164 1.4109 1.4141 1.4024 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 6 6 7 8 8 12 9 9 12 1 1 10 2 2 10 11 11 15 3 3 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 10 10 7 11 11 12 13 13 12 14 14 10 11 11 10 15 15 15 16 16 13 14 14 126.5762 116.6713 116.7521 124.9837 116.525 118.4704 118.9947 118.6358 122.3693 123.3431 115.7169 120.9389 118.3134 124.0563 117.5787 119.9166 121.3963 118.6862 120.2606 118.6227 121.1162 120.9008 118.9493 120.1499 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 6 6 7 7 8 8 13 13 8 8 12 12 9 9 14 14 9 9 12 12 2 2 10 10 11 11 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 12 13 12 13 12 14 12 14 1 11 1 11 2 15 2 15 1 10 1 10 15 16 15 16 3 14 3 14 3 13 3 -90.6238 89.5494 89.5984 -90.2284 -153.2595 27.1082 28.3203 -151.3119 -1.6981 -179.194 178.1219 0.626 -0.9057 178.7403 179.2736 -1.0804 3.6241 -179.0369 -176.7622 0.5768 178.3314 -1.9287 -1.3104 178.4295 0.0419 179.97 -179.5986 0.3295 -179.2309 0.8396 1.0357 -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 0 270.4341999999999 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 5.431603 0.000000 6.258322 3.200012 0.000000 2.466990 4.238564 6.300396 0.000000 4.245205 2.460631 5.292258 2.195163 0.000000 4.277246 6.623367 5.128250 6.248986 7.027528 0.000000 2.525131 6.672476 6.226266 4.894070 6.274883 2.195240 0.000000 2.996519 2.989937 5.190919 1.250551 1.250595 6.002879 5.070980 0.000000 3.025452 5.953107 5.086042 5.046865 6.008194 1.252718 1.252745 4.909253 0.000000 2.723726 2.718517 4.031682 2.305861 2.305983 4.722062 4.160004 1.428580 3.733396 0.000000 2.716183 4.529471 3.984556 4.120415 4.721637 2.305943 2.306044 3.721946 1.424220 2.416141 0.000000 1.739474 4.016848 4.519159 2.726126 3.569302 3.585307 2.767039 2.444411 2.464850 1.394911 1.395013 0.000000 4.020352 1.739655 2.745860 3.570438 2.729264 4.919756 4.961435 2.446225 4.213510 1.394969 2.789821 2.416064 0.000000 4.015117 4.019042 2.676449 4.940422 4.942138 2.687707 3.553513 4.218466 2.417379 2.789887 1.394775 2.416049 2.416092 0.000000 4.529178 2.721783 1.730520 4.721532 4.123414 4.082404 4.719693 3.723047 3.702089 2.416077 2.415850 2.789719 1.394946 1.394814 0.000000 4.886967 4.862014 2.773309 6.010879 6.002794 2.386227 3.900633 5.306343 2.653139 3.877782 2.170930 3.411718 3.392260 1.088144 2.140235 0.000000 0.5510606 0.4050953 0.2334685 -18.81814 -18.81783 -14.24884 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10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74388 1.22393 0.97590 1.00750 1.11128 0.91236 1.80610 1.78153 1.79980 0.22616 0.22872 0.22744 0.97630 0.65835 0.88667 0.84437 0.49079 0.90196 0.74387 1.22395 0.97562 1.00809 1.10791 0.91296 1.78279 1.80397 1.80063 0.22846 0.22655 0.22737 0.67562 0.94730 0.89734 0.50960 0.84758 0.91260 0.74384 1.22400 0.97491 1.00928 1.09790 0.91890 1.80373 1.78198 1.80231 0.22643 0.22846 0.22730 0.94512 0.66574 0.91849 0.90488 0.49591 0.94145 1.13271 0.85879 0.98960 0.92488 1.36096 0.92403 1.03188 0.39180 0.18591 0.35926 1.13270 0.85881 0.98842 0.92410 0.93217 1.35187 1.03526 0.19193 0.39037 0.36188 1.13268 0.85886 0.98683 0.91945 1.14993 1.12348 1.04646 0.31489 0.29069 0.35933 1.13271 0.85880 0.99030 0.92423 1.35852 0.93046 1.02404 0.41049 0.17378 0.35656 1.15949 0.83053 0.89354 0.58352 0.99139 0.99042 1.00077 0.12569 0.12253 0.30523 1.15950 0.83052 0.89541 0.58217 1.01374 0.97052 0.99497 0.17656 0.06540 0.30518 1.17416 0.81393 0.76074 0.21843 0.88019 0.88077 0.88811 -0.32927 -0.30667 0.18605 1.17421 0.81393 0.76607 0.24972 0.82300 0.94326 0.87489 -0.09282 -0.41376 0.20276 1.17431 0.81386 0.73920 0.75764 0.94329 0.84878 0.81699 0.34687 -0.00791 0.24404 1.17434 0.81384 0.74228 0.71518 0.84188 0.93713 0.82143 -0.00181 0.13845 0.23208 1.17436 0.81395 0.75849 0.56126 0.94425 0.94402 0.73889 0.14537 0.16625 0.17629 1.17430 0.81393 0.74192 0.63797 0.94564 0.82167 0.84963 -0.02179 -0.11371 0.24465 0.50085 0.16948 0.6224 3.3570 -0.0057 3.4142 -126.2628 -108.2385 -100.5214 3.2755 0.0173 0.0139 -14.5886 3.4357 11.1528 3.2755 0.0173 0.0139 -12.2424 -31.9231 0.0420 -30.7044 6.0743 -0.0341 -19.1694 -22.5660 -0.0395 0.0311 -2918.2000 -2287.2983 -97.3249 -102.2910 0.1513 -130.1192 -0.0175 -0.2293 -0.2103 -862.8846 -427.4639 -403.9119 -0.0072 -0.0690 -58.8222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4341999999999 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 5.509802 0.000000 6.433343 3.269160 0.000000 3.495312 3.484879 5.909626 0.000000 3.448863 3.512313 5.901966 2.291329 0.000000 4.451577 6.736044 5.247317 6.828590 6.640945 0.000000 2.935870 6.847056 6.314846 5.775751 5.985677 2.283006 0.000000 3.000211 3.029880 5.296197 1.282474 1.282605 6.101976 5.323260 0.000000 3.251052 6.102911 5.208034 5.699507 5.692587 1.290698 1.283310 5.065736 0.000000 2.759108 2.777326 4.099386 2.367355 2.368483 4.761119 4.318312 1.495813 3.820333 0.000000 2.840474 4.613515 4.084581 4.497469 4.484358 2.369327 2.387509 3.791021 1.492419 2.418946 0.000000 1.793584 4.109721 4.641951 3.234833 3.228179 3.644393 2.938103 2.505683 2.560689 1.411922 1.416366 0.000000 4.096528 1.790075 2.799156 3.220753 3.227147 4.983631 5.088806 2.500050 4.312962 1.410745 2.823683 2.473157 0.000000 4.142667 4.101180 2.762584 5.010750 4.990906 2.743012 3.575371 4.291383 2.458734 2.795754 1.410907 2.459992 2.440980 0.000000 4.637171 2.800264 1.796280 4.495338 4.486544 4.132257 4.775708 3.794046 3.765300 2.430034 2.439563 2.845933 1.414101 1.402367 0.000000 4.998551 4.978360 2.907215 6.084941 6.054044 2.387977 3.816844 5.383968 2.610969 3.888423 2.159409 3.437577 3.439199 1.093075 2.178479 0.000000 0.4997468 0.3879774 0.2285741 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= 169 169 169 169 169 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5460 NPrTT= 27343 LenC2= 4644 LenP2D= 15060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.94D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 168 168 168 168 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2018.09445328195 -2018.17798404525 -0.083530763303 -2016.50676073616 1.671223309088 -2018.17856910759 -1.671808371432 -2018.05198352204 0.126585585555 -2018.48963460735 -0.437651085312 -2018.49221530674 -0.002580699387 -2018.51583272975 -0.023617423017 -2018.54016029361 -0.024327563853 -2018.54212556926 -0.001965275657 -2018.54220981109 -0.000084241826 -2018.54222952254 -0.000019711449 -2018.54223311572 -0.000003593186 -2018.54223500229 -0.000001886562 -2018.54209753623 0.000137466052 -2018.54209756630 -0.000000030068 -2018.54209515119 0.000002415114 -2018.54209781755 -0.000002666363 -2018.54209813812 -0.000000320566 -2018.54209814336 -0.000000005239 -2018.54209814535 -0.000000001989 -2018.54209814576 -0.000000000412 -2018.54209814576 0.000000000000 -2018.54209814578 -0.000000000021 -2018.54209815 24 2.013747049183e+03 -7.499503800634e+03 2.104934739543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200178. IVT= 113974 IEndB= 113974 NGot= 2818572288 MDV= 2697144639 LenX= 2697144639 LenY= 2697113222 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44887330e-01 1.32075248e+00 -2.23102142e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 1 -0.013774226 -0.031386607 -0.000116725 0.018067089 0.041565468 0.000006262 0.009391239 0.030637257 -0.000002886 0.006984783 -0.047199120 0.000204571 0.048690566 -0.004009721 -0.000094496 -0.029292584 0.046936801 0.000077266 -0.025573366 -0.036783517 0.000063641 0.005483395 -0.007210052 -0.000082866 -0.006602608 -0.005505254 -0.000111901 -0.013839812 0.011998531 0.000042279 0.019661183 0.015600605 0.000085800 -0.006938942 -0.013152921 -0.000193511 0.008166230 0.003810463 0.000184740 0.001371169 0.009365837 -0.000005284 -0.015878831 -0.013163246 -0.000061310 -0.005915284 -0.001504525 0.000004420 0.048690566 0.018236596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2018.59956686082 -2018.60038989584 -0.000823035022 -2018.60038083080 0.000009065040 -2018.60037017276 0.000010658046 -2018.60039800131 -0.000027828558 -2018.60040152511 -0.000003523798 -2018.60056304463 -0.000161519515 -2018.60056332941 -0.000000284782 -2018.60056255611 0.000000773302 -2018.60056331781 -0.000000761705 -2018.60056335949 -0.000000041674 -2018.60056336031 -0.000000000825 -2018.60056336025 0.000000000063 -2018.60056336044 -0.000000000189 -2018.60056336040 0.000000000034 -2018.60056336043 -0.000000000024 -2018.60056336 16 2.012184637005e+03 -7.408919286349e+03 2.060335745652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200178. IVT= 113974 IEndB= 113974 NGot= 2818572288 MDV= 2697144639 LenX= 2697144639 LenY= 2697113222 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3.739586 4.000773 3.400270 3.934287 3.826979 4.935553 5.135738 5.273978 5.331678 16.521166 16.514535 16.510765 16.568228 16.514123 16.578257 16.575626 16.507299 16.504967 34.828680 34.892961 34.926374 57.408237 57.407718 57.409517 57.395254 57.398036 57.386796 80.067219 80.067222 105.851703 105.846650 105.840684 105.839160 561.837886 562.005733 562.077694 2.012184637005D+03 PT3653.200S 2017-04-22T17:22:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O O N N C C C C C C H 0.196974 0.167782 0.089387 -0.159816 -0.167505 -0.182592 -0.159867 -0.003101 0.006016 0.833543 0.658731 -0.677061 -0.414798 -0.423139 -0.094215 0.329662 0.00000 -18.83902 -18.83639 -14.25959 -14.25066 -10.05138 -10.05028 -10.04045 -10.03989 -10.03509 -9.99500 -9.24765 -9.24338 -9.23835 -7.07425 -7.07025 -7.06486 -7.05951 -7.05854 -7.05523 -7.05401 -7.05018 -7.04940 -1.16071 -1.14943 -1.00681 -0.99443 -0.91197 -0.86859 -0.84452 -0.81873 -0.79764 -0.74847 -0.69994 -0.68422 -0.60496 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74387 1.22395 0.97550 1.00892 1.10546 0.91903 1.80402 1.78054 1.80194 0.22635 0.22893 0.22716 0.94923 0.64263 0.91509 0.89378 0.51238 0.92144 0.74387 1.22396 0.97537 1.00913 1.10281 0.91981 1.78177 1.80270 1.80221 0.22874 0.22658 0.22721 0.65919 0.93123 0.91777 0.52971 0.88171 0.93165 0.74386 1.22398 0.97512 1.00956 1.09902 0.92228 1.80322 1.78140 1.80231 0.22672 0.22884 0.22747 0.93562 0.65373 0.91635 0.91831 0.52982 0.94940 1.13283 0.85870 1.00163 0.92225 1.16522 1.11299 0.98739 0.37262 0.34958 0.22859 1.13283 0.85870 1.00151 0.92215 1.14499 1.16292 0.95790 0.36153 0.37804 0.21222 1.13279 0.85879 0.99459 0.93101 1.19972 1.05816 1.02112 0.35315 0.29054 0.33855 1.13280 0.85875 0.99766 0.92948 1.32494 0.93031 1.01877 0.41116 0.21491 0.33646 1.15965 0.83055 0.89000 0.66196 0.98396 0.98287 0.94484 0.24597 0.25240 0.06458 1.15965 0.83050 0.89357 0.64389 0.98973 0.95410 0.96798 0.18252 0.10750 0.26783 1.17431 0.81391 0.76315 0.27723 0.85239 0.85727 0.87651 -0.26912 -0.27819 0.18319 1.17435 0.81397 0.76500 0.32683 0.79132 0.92843 0.86062 -0.09980 -0.37715 0.20360 1.17438 0.81394 0.73386 0.77101 0.92063 0.81095 0.83425 0.27605 -0.01733 0.24151 1.17440 0.81391 0.73779 0.73971 0.80956 0.91611 0.83590 -0.01410 0.08148 0.23592 1.17436 0.81400 0.75625 0.56625 0.93947 0.92449 0.75854 0.12818 0.13329 0.18927 1.17441 0.81397 0.74014 0.67088 0.93198 0.79204 0.83899 -0.04157 -0.08968 0.24037 0.49853 0.18321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O O N N C C C C C C H 0.119793 0.104600 0.053002 -0.131794 -0.132790 -0.178424 -0.155243 -0.016780 0.002720 0.749363 0.612840 -0.559245 -0.330687 -0.384102 -0.071516 0.318262 0.00000 2.58659314e-01 1.09001239e+00 1.04702048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6574 2.7705 0.2661 2.8599 -121.5951 -105.2957 -106.9308 3.1646 -0.5805 2.1700 -10.3212 5.9782 4.3430 3.1646 -0.5805 2.1700 -5.2613 -47.8049 -4.9985 -30.7819 8.3325 6.2079 -28.7626 -15.0819 -3.6569 -5.6934 -2875.9308 -2268.3248 -229.2759 -86.8897 -82.9951 -117.3555 -76.4611 -67.0712 -94.2403 -877.3214 -495.0615 -444.6479 -10.8482 -20.9012 -30.7101 0 -2018.6005634 2.372E-9 6.094E-5 -7.6735846,4.44464,3.2289445,2.3528145,-0.4316072,1.6133329 C01 [X(C6H1Cl3N2O4)] 0.2586593 1.0900124 0.104702 @ -0.000028540 -0.000021753 0.000039863 -0.000004803 -0.000052958 -0.000033487 0.000003048 0.000049602 0.000008233 0.000002290 -0.000005268 -0.000067890 -0.000053419 0.000039381 0.000038894 0.000030683 -0.000032388 0.000015755 -0.000050414 -0.000089041 0.000036431 0.000205177 -0.000016003 0.000119363 0.000092432 0.000154494 -0.000060212 -0.000146302 0.000011914 -0.000071118 -0.000052471 -0.000043247 0.000027009 -0.000016173 0.000047388 -0.000046800 0.000036144 0.000003822 0.000039565 -0.000007706 0.000029492 0.000019355 -0.000019853 -0.000084657 -0.000054344 0.000009907 0.000009222 -0.000010617 270.4341999999999 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000017584 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6HCl3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.4341999999999 0 1 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28099.inp" -scrdir="/scratch/" chk=000017584-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000307 0.000077 0.005950 0.001601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.547397e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.7982693601 176 400 176 67 67 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4341999999999 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 5.509802 0.000000 6.433344 3.269160 0.000000 3.495313 3.484880 5.909627 0.000000 3.448864 3.512313 5.901966 2.291329 0.000000 4.451577 6.736044 5.247317 6.828590 6.640946 0.000000 2.935870 6.847057 6.314846 5.775752 5.985678 2.283005 0.000000 3.000212 3.029880 5.296197 1.282475 1.282605 6.101977 5.323261 0.000000 3.251053 6.102911 5.208034 5.699508 5.692588 1.290698 1.283309 5.065737 0.000000 2.759108 2.777326 4.099386 2.367356 2.368485 4.761119 4.318312 1.495814 3.820333 0.000000 2.840474 4.613514 4.084580 4.497469 4.484358 2.369327 2.387510 3.791021 1.492419 2.418945 0.000000 1.793584 4.109721 4.641952 3.234834 3.228179 3.644393 2.938104 2.505683 2.560690 1.411922 1.416366 0.000000 4.096528 1.790075 2.799156 3.220753 3.227147 4.983630 5.088806 2.500051 4.312961 1.410744 2.823683 2.473157 0.000000 4.142667 4.101180 2.762584 5.010750 4.990906 2.743013 3.575371 4.291383 2.458734 2.795753 1.410906 2.459992 2.440979 0.000000 4.637171 2.800264 1.796280 4.495339 4.486545 4.132258 4.775708 3.794047 3.765300 2.430034 2.439563 2.845933 1.414101 1.402367 0.000000 4.998551 4.978361 2.907216 6.084941 6.054045 2.387977 3.816843 5.383969 2.610968 3.888423 2.159408 3.437577 3.439199 1.093076 2.178479 0.000000 C6HCl3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4341999999999 AuxInfo=1/0/N:14,15,11,13,12,10,3,2,1,9,8,6,7,4,5/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:16ClClClO1O1O1O1NNC3C3C3C3C3C3H/rB:;;;;;;s4s5;s6s7;s8;s9;s1s10s11;s2s10;s11;s3s13s14;s14;/rC:;;;;;;;;;;;;;;;; 0.4997467 0.3879774 0.2285741 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= 5460 NPrTT= 27343 LenC2= 4644 LenP2D= 15060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.94D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2018.11807743037 -2017.75116941990 0.366908010464 -2018.22007661368 -0.468907193774 -2014.01109731463 4.208979299048 -2018.01154517430 -4.000447859670 -2018.55189461498 -0.540349440677 -2018.44487820695 0.107016408022 -2018.53253499912 -0.087656792167 -2018.59545385266 -0.062918853537 -2018.59865976147 -0.003205908809 -2018.60049081259 -0.001831051124 -2018.60057056227 -0.000079749677 -2018.60057847037 -0.000007908101 -2018.60062154999 -0.000043079626 -2018.60061882539 0.000002724605 -2018.60062169534 -0.000002869950 -2018.60062162943 0.000000065907 -2018.60062201003 -0.000000380597 -2018.60062201699 -0.000000006962 -2018.60062202855 -0.000000011557 -2018.60062202894 -0.000000000392 -2018.60062202896 -0.000000000019 -2018.60062202899 -0.000000000030 -2018.60062203 23 2.012184361433e+03 -7.408918302670e+03 2.060335049848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200458. IVT= 114254 IEndB= 114254 NGot= 2818572288 MDV= 2697144359 LenX= 2697144359 LenY= 2697112942 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= 15576 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124091452. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.43D-14 1.96D-09 XBig12= 4.68D+02 9.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.43D-14 1.96D-09 XBig12= 5.35D+02 6.17D+00. 48 vectors produced by pass 2 Test12= 1.43D-14 1.96D-09 XBig12= 1.44D+00 1.68D-01. 48 vectors produced by pass 3 Test12= 1.43D-14 1.96D-09 XBig12= 6.92D-03 1.04D-02. 48 vectors produced by pass 4 Test12= 1.43D-14 1.96D-09 XBig12= 4.04D-06 2.78D-04. 27 vectors produced by pass 5 Test12= 1.43D-14 1.96D-09 XBig12= 1.08D-09 4.37D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.96D-09 XBig12= 2.94D-13 5.75D-08. 2 vectors produced by pass 7 Test12= 1.43D-14 1.96D-09 XBig12= 7.41D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.225 -5.199 155.415 -1.167 4.525 64.940 353.758 -28.543 354.840 -11.305 37.766 188.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573S 2017-04-22T17:23:52.000+02:00 -100.76900 -100.76479 -100.75959 -18.85093 -18.85089 -18.83902 -18.83640 -14.25959 -14.25067 -10.05139 -10.05029 -10.04046 -10.03990 -10.03510 -9.99501 -9.24765 -9.24338 -9.23837 -7.07426 -7.07025 -7.06487 -7.05951 -7.05854 -7.05524 -7.05402 -7.05020 -7.04941 -1.16072 -1.14943 -1.00681 -0.99443 -0.91197 -0.86859 -0.84453 -0.81874 -0.79764 -0.74847 -0.69994 -0.68422 -0.60496 -0.58564 -0.54670 -0.53454 -0.51648 -0.50516 -0.49772 -0.48880 -0.48605 -0.46777 -0.45981 -0.43905 -0.43131 -0.41781 -0.38405 -0.35876 -0.33769 -0.32899 -0.32556 -0.31435 -0.31280 -0.31066 -0.30113 -0.29829 -0.28803 -0.27998 -0.27266 -0.26872 -0.17408 -0.17228 -0.12213 -0.10921 -0.10331 -0.07066 -0.03470 0.01472 0.02865 0.04097 0.09867 0.10452 0.11054 0.15113 0.16569 0.17929 0.19670 0.19848 0.21049 0.21600 0.26781 0.28012 0.28103 0.28775 0.29236 0.30837 0.30943 0.31591 0.32336 0.34771 0.35206 0.35840 0.38614 0.41808 0.42432 0.43185 0.46200 0.46834 0.47701 0.48427 0.49512 0.50691 0.51277 0.53822 0.55615 0.58031 0.59732 0.60304 0.60532 0.61500 0.62431 0.65280 0.66160 0.66554 0.67878 0.68286 0.69398 0.70112 0.72062 0.73156 0.74828 0.76121 0.77575 0.79607 0.80144 0.85208 0.88318 0.90860 0.92203 0.94785 0.97858 1.01651 1.06754 1.13184 1.18212 1.25086 1.31098 1.32693 1.51179 1.62007 1.63714 1.69266 5.80770 5.80899 5.83275 5.84034 5.84134 5.85514 5.86571 5.88606 5.91071 8.67893 8.81776 8.87449 22.14319 22.46700 22.49832 22.57539 22.60125 22.71227 31.26017 31.30188 41.41217 41.43869 41.47526 41.50876 217.57302 217.72645 217.79143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O O N N C C C C C C H 0.119801 0.104558 0.052982 -0.131798 -0.132793 -0.178408 -0.155235 -0.016789 0.002715 0.749386 0.612885 -0.559297 -0.330459 -0.384141 -0.071731 0.318326 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 Cl O O O O N N C C C C C C 0.119801 0.104558 0.052982 -0.131798 -0.132793 -0.178408 -0.155235 -0.016789 0.002715 0.749386 0.612885 -0.559297 -0.330459 -0.065815 -0.071731 0.00000 -7.76108374e-01 8.14378523e-01 -6.69276853e-03 1.73224551e+02 -5.19899930e+00 1.55414667e+02 -1.16659233e+00 4.52481425e+00 6.49398647e+01 -0.0013 0.0003 0.0022 4.4152 6.4432 8.8603 39.3634 41.6681 57.9075 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 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 39.3571 41.6301 57.9043 68.3798 118.3307 143.5618 166.2678 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