Gaussian 09 GINC-KIMIK2075 CBGUSER 000284991 EM64L-G09RevD.01 29-Mar-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 195.00499999999994 0 1 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19886.inp" -scrdir="/scratch/" chk=000284991.chk nprocshared=4 mem=3GB #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 000284991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 5 5 6 6 7 7 8 9 10 11 11 11 8 9 5 11 15 12 6 7 9 13 8 14 10 10 12 16 17 18 1.721 1.7207 1.3785 1.4741 1.0131 1.1571 1.4268 1.4217 1.3827 1.0879 1.3849 1.0874 1.4093 1.4109 1.4216 1.1062 1.1029 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 3 3 6 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 3 3 3 16 16 17 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 15 15 6 7 7 9 13 13 8 14 14 7 10 10 6 10 10 9 12 12 16 17 18 17 18 18 123.0409 120.1587 116.8003 118.3137 122.2462 119.4401 119.145 120.5627 120.2923 119.0665 120.8166 120.1169 118.8078 118.3929 122.7992 118.9477 118.392 122.6603 116.8889 121.5837 121.5275 111.4183 110.0656 111.4106 107.8213 108.156 107.8256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 4 4 12 12 10 10 2 2 -1 -2 180.0052 estimate D2E/DX2|estimate D2E/DX2 179.9989 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 11 11 15 15 5 5 5 15 15 15 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 1 1 7 7 2 2 6 6 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 6 7 6 7 16 17 18 16 17 18 9 13 9 13 8 14 8 14 2 10 2 10 1 10 1 10 9 12 9 12 8 12 8 12 179.9822 -0.0293 0.0591 -179.9524 -60.4411 -179.9975 60.4456 119.4844 -0.072 -119.6288 -179.9759 0.0375 0.0353 -179.9513 179.9812 -0.026 -0.0304 179.9624 179.9843 -0.0129 -0.029 179.9738 -179.9979 0.0029 0.0092 -179.99 -179.98 0.0215 0.0192 -179.9794 179.9888 -0.0126 -0.014 179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3869 LenP2D= 13023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.22D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.01215 0.01793 0.01803 0.01803 0.01864 0.01955 0.01976 0.01984 0.02016 0.02090 0.02099 0.02161 0.02172 0.07064 0.07417 0.15255 0.16000 0.16000 0.16000 0.16003 0.16063 0.18000 0.22071 0.23505 0.23670 0.25000 0.25000 0.25017 0.25096 0.28967 0.33005 0.33009 0.33362 0.33499 0.35086 0.35194 0.35243 0.39590 0.40670 0.42408 0.43219 0.44563 0.45472 0.46378 0.49301 0.50215 1.35838 RFO step: Lambda=-5.63175260D-05 EMin= 7.11827850D-03 1 2 3 0.00232848 0.00000949 0.00000000 0.00000638 0.00000246 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.41337 3.41341 2.61648 2.76695 1.92525 2.26318 2.70314 2.69742 2.63868 2.06934 2.64697 2.06357 2.69286 2.70089 2.70650 2.09336 2.08140 2.09341 2.16441 2.05517 2.06360 2.09111 2.11866 2.07342 2.09424 2.09843 2.09051 2.08830 2.11122 2.08366 2.06098 2.07733 2.14488 2.06717 2.07667 2.13934 2.02619 2.12907 2.12793 1.94977 1.90205 1.95020 1.88448 1.89081 1.88430 3.14050 3.14150 3.13838 -0.00291 -0.00011 -3.14141 -1.05964 -3.14044 1.06189 2.07884 -0.00196 -2.08281 -3.14043 0.00089 0.00087 -3.14099 3.14059 -0.00121 -0.00071 3.14067 -3.14125 -0.00006 0.00061 -3.14138 3.14120 -0.00028 -0.00019 3.14152 -3.14042 0.00137 0.00105 -3.14034 3.14031 -0.00148 -0.00088 3.14051 0.00208 0.00199 -0.00016 -0.00033 -0.00006 -0.00205 0.00017 0.00042 -0.00096 -0.00039 -0.00123 -0.00028 -0.00058 -0.00082 -0.00095 -0.00004 0.00009 -0.00005 -0.00010 0.00008 0.00002 0.00004 0.00013 -0.00018 -0.00061 0.00047 0.00014 -0.00058 0.00033 0.00025 -0.00068 -0.00075 0.00142 -0.00074 -0.00070 0.00143 -0.00149 0.00080 0.00069 -0.00004 0.00033 -0.00005 -0.00010 -0.00004 -0.00010 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00006 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01139 0.01111 0.00008 -0.00149 0.00051 0.00295 -0.00091 0.00059 -0.00127 0.00076 -0.00106 0.00042 -0.00173 -0.00133 -0.00019 0.00007 -0.00002 0.00006 0.00159 -0.00462 0.00303 0.00140 -0.00059 -0.00080 -0.00096 0.00124 -0.00028 -0.00105 0.00197 -0.00092 -0.00185 -0.00161 0.00347 -0.00186 -0.00184 0.00370 -0.00435 0.00229 0.00207 0.00064 -0.00083 0.00065 -0.00022 -0.00004 -0.00025 -0.00029 0.00005 -0.00057 -0.00049 -0.00018 -0.00010 -0.00016 0.00025 0.00070 -0.00056 -0.00015 0.00030 0.00012 0.00004 0.00004 -0.00004 -0.00012 -0.00012 -0.00004 -0.00005 0.00011 0.00004 0.00019 0.00012 -0.00002 -0.00004 -0.00002 -0.00004 0.00010 0.00017 0.00012 0.00019 -0.00019 -0.00026 -0.00012 -0.00019 0.00169 0.00158 -0.00026 -0.00031 -0.00040 -0.00329 0.00158 0.00111 -0.00099 -0.00179 -0.00182 -0.00121 0.00020 -0.00075 -0.00233 -0.00016 0.00031 -0.00017 -0.00154 0.00330 -0.00176 -0.00068 0.00054 0.00014 -0.00195 0.00169 0.00026 -0.00187 0.00026 0.00161 -0.00213 -0.00216 0.00429 -0.00237 -0.00174 0.00410 -0.00471 0.00256 0.00215 -0.00090 0.00313 -0.00094 -0.00022 -0.00079 -0.00027 0.00516 -0.00099 0.00002 -0.00044 0.00038 -0.00008 0.00159 0.00039 -0.00073 0.00124 0.00004 -0.00108 -0.00050 -0.00033 -0.00005 0.00011 0.00029 0.00021 -0.00016 -0.00024 -0.00016 0.00013 -0.00032 -0.00004 0.00018 0.00031 0.00027 0.00039 -0.00011 -0.00003 -0.00024 -0.00015 0.00030 0.00022 0.00001 -0.00007 0.01308 0.01269 -0.00018 -0.00180 0.00011 -0.00034 0.00067 0.00170 -0.00226 -0.00103 -0.00288 -0.00079 -0.00152 -0.00208 -0.00252 -0.00009 0.00029 -0.00010 0.00005 -0.00133 0.00128 0.00073 -0.00005 -0.00067 -0.00291 0.00293 -0.00002 -0.00293 0.00223 0.00069 -0.00398 -0.00378 0.00776 -0.00423 -0.00358 0.00780 -0.00905 0.00484 0.00422 -0.00026 0.00231 -0.00029 -0.00043 -0.00083 -0.00052 0.00488 -0.00094 -0.00055 -0.00093 0.00019 -0.00019 0.00143 0.00063 -0.00004 0.00068 -0.00012 -0.00078 -0.00038 -0.00030 -0.00001 0.00007 0.00018 0.00009 -0.00020 -0.00029 -0.00005 0.00017 -0.00013 0.00009 0.00016 0.00026 0.00025 0.00035 -0.00001 0.00014 -0.00012 0.00004 0.00012 -0.00004 -0.00010 -0.00026 3.42645 3.42609 2.61631 2.76515 1.92536 2.26285 2.70380 2.69912 2.63642 2.06831 2.64409 2.06278 2.69134 2.69881 2.70398 2.09327 2.08169 2.09331 2.16446 2.05385 2.06487 2.09183 2.11861 2.07274 2.09133 2.10136 2.09049 2.08538 2.11346 2.08435 2.05700 2.07355 2.15264 2.06294 2.07310 2.14714 2.01714 2.13390 2.13214 1.94951 1.90436 1.94991 1.88404 1.88998 1.88378 3.14538 3.14056 3.13784 -0.00384 0.00008 3.14159 -1.05821 -3.13981 1.06186 2.07952 -0.00208 -2.08360 -3.14082 0.00059 0.00086 -3.14091 3.14077 -0.00112 -0.00091 3.14038 -3.14130 0.00011 0.00048 -3.14130 3.14136 -0.00001 0.00006 -3.14131 -3.14043 0.00151 0.00094 -3.14030 3.14042 -0.00152 -0.00099 3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002079 0.000590 0.009227 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.154297e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 5 5 6 6 7 7 8 9 10 11 11 11 8 9 5 11 15 12 6 7 9 13 8 14 10 10 12 16 17 18 1.8063 1.8063 1.3846 1.4642 1.0188 1.1976 1.4304 1.4274 1.3963 1.095 1.4007 1.092 1.425 1.4292 1.4322 1.1078 1.1014 1.1078 -DE/DX = 0.0021|-DE/DX = 0.002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0|-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 5 5 11 3 3 6 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 3 3 3 16 16 17 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 15 15 6 7 7 9 13 13 8 14 14 7 10 10 6 10 10 9 12 12 16 17 18 17 18 18 124.0115 117.7528 118.2354 119.8115 121.3904 118.798 119.9912 120.2313 119.7776 119.6509 120.9643 119.3849 118.0855 119.022 122.8925 118.4403 118.9846 122.5751 116.0923 121.9865 121.9211 111.7138 108.9795 111.738 107.9727 108.3357 107.9626 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0014|-DE/DX = -0.0015|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A28 4 12 10 2 -1 179.9374 -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 11 11 15 15 5 5 5 15 15 15 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 1 1 7 7 2 2 6 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 6 7 6 7 16 17 18 16 17 18 9 13 9 13 8 14 8 14 2 10 2 10 1 10 1 10 9 12 9 12 8 12 8 179.8162 -0.1669 -0.0063 180.0106 -60.7127 -179.9342 60.842 119.1089 -0.1126 -119.3364 -179.9335 0.0511 0.05 -179.9653 179.9427 -0.0694 -0.0406 179.9473 -179.9803 -0.0033 0.0349 -179.9881 179.9775 -0.016 -0.0107 -180.0041 -179.933 0.0783 0.0604 -179.9283 179.9263 -0.085 -0.0506 -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 = -0.0001|-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|-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 0 195.00499999999994 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 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-0.04118 -0.01085 -0.01400 -0.18156 0.01572 -0.01478 -0.00327 -0.00812 -0.02290 0.01446 0.05220 0.02010 -0.00836 -0.00197 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97466 1.00928 1.09357 0.91896 1.80096 1.78560 1.80213 0.22678 0.22811 0.22733 0.90829 0.71217 0.91591 0.87336 0.56780 0.94419 0.74382 1.22403 0.97463 1.00936 1.09329 0.91884 1.79617 1.79044 1.80211 0.22715 0.22772 0.22733 0.84751 0.77372 0.91566 0.78044 0.66227 0.94386 1.15904 0.83129 0.81164 0.72774 0.94599 0.96917 1.21435 0.10881 0.16829 0.48676 1.16035 0.82965 0.94667 0.74495 1.08655 0.81489 0.83973 0.15343 0.18869 0.21584 1.17442 0.81410 0.77292 0.28525 0.84551 0.94758 0.77594 -0.07142 -0.28945 0.17967 1.17424 0.81411 0.74121 0.51938 0.90021 0.92556 0.83837 0.17359 0.16168 0.24917 1.17422 0.81410 0.74180 0.50233 0.91118 0.91932 0.84024 0.05428 0.17511 0.26045 1.17436 0.81374 0.74537 0.72465 0.95060 0.81986 0.82408 0.12476 -0.08334 0.25116 1.17436 0.81378 0.74807 0.69202 0.91679 0.85310 0.82683 0.09805 -0.04584 0.25195 1.17415 0.81399 0.74557 0.33086 0.87533 0.90557 0.89889 -0.05062 -0.53849 0.19643 1.17425 0.81444 0.73240 0.70198 0.86844 0.86166 0.95704 0.16709 0.14647 0.21209 1.17449 0.81363 0.77687 0.26241 0.95962 0.81268 0.81059 0.15324 0.27416 0.21106 0.51303 0.23141 0.51332 0.21242 0.49840 0.19000 0.51056 0.24891 0.51094 0.25670 0.51057 0.24890 -9.1143 -1.1505 0.2621 9.1904 -83.0120 -79.8345 -85.0948 0.3002 -0.2191 0.3098 -0.3649 2.8126 -2.4477 0.3002 -0.2191 0.3098 -186.2689 -9.3941 -3.3193 -26.4027 -16.4396 4.0737 -5.5853 1.0656 -1.0602 -0.7051 -2309.9635 -1372.5768 -105.4807 30.7478 38.7634 64.5566 -41.4415 43.1398 -44.4815 -569.2519 -408.8376 -257.8777 -11.1364 13.9821 9.7193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.580076 0.000000 5.207495 5.190836 0.000000 3.752296 3.751192 6.895373 0.000000 4.096016 4.101642 1.384583 5.510917 0.000000 4.615836 2.759491 2.435670 4.936893 1.430438 0.000000 2.758062 4.622552 2.452229 4.941307 1.427411 2.459846 0.000000 1.806277 4.095244 3.718966 3.594459 2.444946 2.809673 1.400714 0.000000 4.096526 1.806297 3.707518 3.595897 2.448002 1.396328 2.816339 2.421760 0.000000 2.791191 2.794183 4.265553 2.629841 2.881077 2.478200 2.482048 1.425002 1.429249 0.000000 5.463902 6.564685 1.464205 7.822132 2.515743 3.810777 2.947098 4.347325 4.963171 5.237484 0.000000 3.081640 3.083432 5.697758 1.197625 4.313292 3.789042 3.792859 2.498819 2.501738 1.432216 6.640562 0.000000 5.710865 2.872125 2.682299 5.746122 2.196045 1.095047 3.457238 3.904663 2.160466 3.462053 4.146272 4.661308 0.000000 2.859911 5.714399 2.721531 5.740871 2.198611 3.459632 1.091994 2.157659 3.908124 3.458383 2.626904 4.655871 4.376309 0.000000 6.107545 5.195455 1.018798 7.414600 2.066095 2.592466 3.356744 4.509629 3.981338 4.816788 2.143200 6.228334 2.398648 3.731564 0.000000 5.217395 6.884345 2.138037 7.817162 2.869748 4.206684 2.967221 4.306046 5.223494 5.320049 1.107760 6.667152 4.663310 2.452603 2.883477 0.000000 6.565122 7.279109 2.099059 8.835671 3.396584 4.531409 4.021334 5.416576 5.797659 6.224380 1.101428 7.644835 4.636576 3.723047 2.308906 1.786965 0.000000 5.217072 6.887948 2.138353 7.820878 2.870942 4.209296 2.967057 4.307131 5.226616 5.322756 1.107784 6.670493 4.666116 2.449416 2.884872 1.796220 1.786870 0.000000 0.8058059 0.5712372 0.3349924 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 4278 NPrTT= 21178 LenC2= 3854 LenP2D= 12912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1337.10880834208 -1337.12551101269 -0.016702670618 -1337.22196852651 -0.096457513820 -1336.91791915696 0.304049369550 -1337.28929194286 -0.371372785897 -1337.31450481835 -0.025212875485 -1337.31484758340 -0.000342765054 -1337.31488206964 -0.000034486243 -1337.31488833085 -0.000006261207 -1337.31488976149 -0.000001430646 -1337.31497733000 -0.000087568500 -1337.31497761487 -0.000000284878 -1337.31497746560 0.000000149274 -1337.31497764090 -0.000000175297 -1337.31497765039 -0.000000009488 -1337.31497765082 -0.000000000432 -1337.31497765088 -0.000000000063 -1337.31497765090 -0.000000000017 -1337.31497765087 0.000000000026 -1337.31497765 19 1.333302589201e+03 -4.780115784932e+03 1.297804482547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58585980e+00 -4.52646019e-01 1.03114852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015122004 0.041397876 0.002081387 0.025962338 -0.036235451 -0.003317295 -0.013285358 0.014059295 0.001398142 0.087488038 0.011711532 -0.002429008 -0.002788547 -0.008726477 -0.000486914 -0.006885884 0.004862046 0.000572545 -0.012624453 -0.003608974 0.000230019 -0.006874377 -0.022828687 -0.001216243 -0.014983878 0.017480639 0.001695377 0.003622084 0.001986203 0.000010134 0.002737950 -0.002755354 -0.000250286 -0.078443051 -0.010454126 0.002194477 -0.001641135 -0.003707022 -0.000158824 -0.001184214 0.002483418 0.000200624 0.002172704 -0.005448460 -0.000432538 0.000073227 0.000412071 0.000867813 0.001563675 -0.001189452 -0.000141578 -0.000031121 0.000560922 -0.000817831 0.087488038 0.019203164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1337.32638607289 -1337.32660850819 -0.000222435299 -1337.32655884757 0.000049660623 -1337.32665796529 -0.000099117723 -1337.32666608908 -0.000008123795 -1337.32666740275 -0.000001313666 -1337.32680210435 -0.000134701605 -1337.32680217823 -0.000000073872 -1337.32680200594 0.000000172284 -1337.32680241233 -0.000000406390 -1337.32680243014 -0.000000017804 -1337.32680243480 -0.000000004660 -1337.32680243496 -0.000000000163 -1337.32680243497 -0.000000000010 -1337.32680243498 -0.000000000007 -1337.32680243 15 1.332621554912e+03 -4.748989153436e+03 1.282644507750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721514 -100.721387 -14.053697 -14.011787 -9.996871 -9.996703 -9.991811 -9.965139 -9.959329 -9.947680 -9.938675 -9.936397 -9.200538 -9.200412 -7.026601 -7.026452 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1.149057 1.217852 1.269047 1.354217 1.387667 1.468088 5.863439 5.866834 5.885228 5.900543 5.902136 5.924495 8.806997 8.858861 22.220254 22.511764 22.516799 22.546018 22.594621 22.656750 22.679487 22.755423 31.484850 31.498002 217.708410 217.772924 137.016811 137.016804 22.046671 22.048070 15.955351 15.955777 15.957287 15.954289 15.958263 15.948167 15.953799 15.953690 21.398123 21.398124 20.478630 20.478655 20.497646 20.497607 20.497983 20.497990 1.843524 1.952140 2.216934 2.546321 2.390070 1.922659 2.003761 1.628983 1.681451 1.808019 1.500028 1.520271 1.481297 1.527928 1.023016 1.808760 1.676987 1.717021 1.073417 1.330665 1.724771 1.261617 1.728959 1.794119 2.025698 1.634111 2.380810 2.331266 1.913215 1.782142 1.571081 1.731583 1.588382 2.787832 2.016168 2.520590 1.811956 1.360609 1.240196 1.200410 2.024385 1.377405 1.661476 1.483199 1.079595 1.508957 1.302356 1.343321 1.193066 1.910931 1.760747 1.295377 1.520515 1.415261 1.510715 1.386256 1.697318 1.425382 2.188740 1.522664 1.543005 2.160350 2.758127 1.491125 2.312998 1.864072 1.569806 2.322642 1.490055 1.556098 2.198987 1.873856 2.315770 2.481328 1.665500 3.080176 2.202476 2.768057 2.142332 2.884194 2.627709 2.903383 3.205475 2.284040 2.352884 2.880644 2.585009 2.747518 2.964741 4.150826 3.037504 2.873773 2.970195 2.917971 2.958374 2.961163 2.499848 2.994923 2.930869 3.124820 3.070517 2.877268 3.440195 3.380397 2.986082 3.582237 3.530108 3.878882 16.516260 16.516193 16.559136 16.538353 16.569066 16.510819 34.862378 34.907357 57.412019 57.391830 57.410108 57.406030 57.408110 57.393994 57.399872 57.382844 80.067098 80.062284 561.939117 562.010340 1.332621554912D+03 PT309.400S 2018-03-29T05:51:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N C C C C C C C C H H H H H H 0.043046 0.041644 -0.423088 0.019241 0.565479 -0.497507 -0.393025 -0.345249 -0.329112 0.648322 -0.635854 -0.248728 0.255555 0.274258 0.311609 0.240527 0.232355 0.240529 0.00000 -9.99670 -9.99181 -9.96514 -9.95933 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5.86344 5.86683 5.88523 5.90054 5.90214 5.92449 8.80700 8.85886 22.22025 22.51176 22.51680 22.54602 22.59462 22.65675 22.67949 22.75542 31.48485 31.49800 217.70841 217.77292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72151 -100.72139 -14.05370 -14.01179 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-0.20894 0.11410 0.15746 0.00589 -0.02516 -0.41277 0.00812 0.02266 -0.04341 0.19570 -1.08012 -0.21044 -1.19016 0.42524 -0.03142 0.14049 0.03255 -0.67200 -1.88669 0.27987 0.83691 0.03530 -0.06458 -0.21596 -0.19216 -0.26465 0.32165 -0.00546 -0.11901 0.49066 -0.00303 0.01271 -0.00414 -0.00982 0.00921 -0.00579 -0.03736 -0.00831 -0.01470 -0.17991 0.01888 -0.01139 -0.00293 -0.00884 -0.02108 0.01387 0.04386 0.03170 -0.00753 -0.00142 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97494 1.00959 1.09487 0.92316 1.80094 1.78401 1.80235 0.22708 0.22867 0.22758 0.90440 0.68611 0.91559 0.89651 0.59272 0.96049 0.74384 1.22400 0.97492 1.00965 1.09492 0.92278 1.79594 1.78903 1.80233 0.22751 0.22822 0.22758 0.84029 0.75069 0.91534 0.80905 0.68104 0.95975 1.15905 0.83130 0.81168 0.72687 0.94392 0.97004 1.21341 0.11082 0.16572 0.48502 1.16046 0.82960 0.95448 0.76954 1.05705 0.80666 0.83305 0.16160 0.20493 0.23020 1.17443 0.81411 0.77211 0.29194 0.84375 0.94186 0.77742 -0.07024 -0.26288 0.18231 1.17426 0.81413 0.74209 0.52696 0.89432 0.92475 0.83224 0.14680 0.15422 0.25079 1.17425 0.81411 0.74306 0.51413 0.90547 0.91826 0.83152 0.04345 0.15610 0.26206 1.17449 0.81378 0.74105 0.76474 0.93330 0.78234 0.81515 0.11964 -0.07007 0.24895 1.17448 0.81382 0.74360 0.73012 0.89472 0.81989 0.81829 0.09482 -0.04197 0.24946 1.17420 0.81404 0.74567 0.36068 0.87246 0.89396 0.89058 -0.06076 -0.53995 0.20664 1.17424 0.81444 0.73274 0.70131 0.86846 0.86423 0.95763 0.16285 0.14432 0.21231 1.17455 0.81370 0.78049 0.29678 0.94428 0.79785 0.79633 0.13430 0.28210 0.21490 0.50947 0.23745 0.51086 0.21651 0.49612 0.19068 0.50972 0.24949 0.51146 0.25609 0.50972 0.24957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N C C C C C C C C H H H H H H 0.003134 0.003099 -0.417821 -0.007561 0.535196 -0.460566 -0.362410 -0.323357 -0.297217 0.642462 -0.632534 -0.235283 0.253074 0.272630 0.313200 0.240787 0.232456 0.240712 0.00000 -3.71473503e+00 -4.74891213e-01 1.05796480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4419 -1.2071 0.2689 9.5226 -82.9573 -80.8221 -85.6206 0.3924 -0.2639 0.2742 0.1761 2.3112 -2.4873 0.3924 -0.2639 0.2742 -193.6878 -9.7623 -3.0777 -28.8869 -16.3957 4.1984 -7.2185 1.0460 -0.9936 -0.7688 -2367.3442 -1456.7009 -106.8820 34.9497 39.2065 69.7872 -43.8459 44.1823 -47.3680 -592.5849 -418.8338 -273.4316 -11.9757 14.2696 11.5475 0 -1337.3268024 5.251E-9 0.001272 0.1308983,1.7183315,-1.8492298,0.291756,-0.1962218,0.2038357 C01 [X(C8H6Cl2N2)] -3.714735 -0.4748912 0.1057965 @ 0.000781108 0.001923630 0.000091520 0.001173364 -0.001599099 -0.000138573 0.000040969 0.000173718 -0.000012106 -0.002030437 -0.000246721 0.000058548 0.000016215 -0.000060103 0.000030944 0.000679594 -0.001586530 -0.000121777 0.000848035 0.001918235 0.000083576 -0.002775498 -0.004671994 -0.000192726 -0.003405084 0.003946285 0.000366965 0.002953777 0.000292113 -0.000090293 0.000286585 -0.000474327 -0.000031808 0.001102888 0.000042592 -0.000051327 0.000286184 0.000303125 0.000012206 0.000200210 -0.000202770 -0.000029828 -0.000008626 0.000070568 0.000009457 0.000009525 0.000014306 -0.000056006 -0.000166984 0.000159389 0.000016159 0.000008175 -0.000002416 0.000055066 195.00499999999994 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000284991 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00499999999994 0 1 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20200.inp" -scrdir="/scratch/" chk=000284991-Freq.chk nprocshared=4 mem=3GB #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 000284991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004732 0.001266 0.010439 0.003994 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.434877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.3963214281 148 336 148 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.580075 0.000000 5.207495 5.190836 0.000000 3.752296 3.751192 6.895374 0.000000 4.096015 4.101641 1.384584 5.510917 0.000000 4.615836 2.759491 2.435669 4.936894 1.430437 0.000000 2.758062 4.622552 2.452229 4.941307 1.427411 2.459846 0.000000 1.806277 4.095244 3.718966 3.594459 2.444946 2.809673 1.400714 0.000000 4.096526 1.806297 3.707518 3.595897 2.448001 1.396328 2.816338 2.421760 0.000000 2.791191 2.794183 4.265553 2.629842 2.881076 2.478199 2.482048 1.425002 1.429248 0.000000 5.463901 6.564685 1.464205 7.822132 2.515743 3.810776 2.947098 4.347324 4.963170 5.237483 0.000000 3.081640 3.083431 5.697758 1.197625 4.313292 3.789043 3.792858 2.498819 2.501739 1.432217 6.640562 0.000000 5.710864 2.872125 2.682299 5.746123 2.196045 1.095047 3.457238 3.904663 2.160466 3.462053 4.146272 4.661308 0.000000 2.859912 5.714399 2.721531 5.740871 2.198611 3.459632 1.091994 2.157659 3.908123 3.458383 2.626903 4.655872 4.376309 0.000000 6.107545 5.195455 1.018798 7.414601 2.066095 2.592466 3.356745 4.509630 3.981338 4.816788 2.143200 6.228335 2.398648 3.731564 0.000000 5.217396 6.884345 2.138037 7.817163 2.869748 4.206683 2.967222 4.306046 5.223494 5.320049 1.107759 6.667152 4.663310 2.452603 2.883477 0.000000 6.565121 7.279109 2.099059 8.835672 3.396585 4.531409 4.021335 5.416576 5.797659 6.224380 1.101428 7.644835 4.636577 3.723047 2.308906 1.786964 0.000000 5.217071 6.887948 2.138354 7.820878 2.870942 4.209296 2.967058 4.307131 5.226615 5.322756 1.107784 6.670493 4.666116 2.449415 2.884872 1.796219 1.786870 0.000000 C8H6Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,6,7,12,5,10,9,8,2,1,4,3/E:(2,3)(7,8)(9,10)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,11.1/rA:18ClClNN1C3C3C3C3C3C3CC2HHHHHH/rB:;;;s3;s5;s5;s1s7;s2s6;s8s9;s3;s4s10;s6;s7;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.8058060 0.5712373 0.3349924 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= 4278 NPrTT= 21178 LenC2= 3854 LenP2D= 12912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1337.13743463669 -1337.13411315333 0.003321483363 -1337.21195605320 -0.077842899878 -1337.00632227730 0.205633775906 -1337.31235857109 -0.306036293795 -1337.32594099521 -0.013582424115 -1337.32665926535 -0.000718270145 -1337.32672907736 -0.000069812007 -1337.32674262349 -0.000013546133 -1337.32684195019 -0.000099326700 -1337.32684130260 0.000000647594 -1337.32684211511 -0.000000812507 -1337.32684224581 -0.000000130708 -1337.32684231121 -0.000000065394 -1337.32684231511 -0.000000003900 -1337.32684231559 -0.000000000484 -1337.32684231561 -0.000000000017 -1337.32684231562 -0.000000000010 -1337.32684232 18 1.332621323567e+03 -4.748988580430e+03 1.282644093119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 5.88D+02 2.03D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 2.41D+02 3.79D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 2.77D+00 3.39D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 7.20D-03 1.87D-02. 47 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 2.86D-06 3.57D-04. 15 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 3.39D-10 2.52D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 3.14D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 280 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.855 9.801 133.859 0.045 0.010 49.809 411.748 40.137 259.104 0.195 0.039 72.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.700S 2018-03-29T05:53:23.000+02:00 -100.72152 -100.72139 -14.05371 -14.01179 -9.99688 -9.99671 -9.99182 -9.96515 -9.95934 -9.94768 -9.93869 -9.93641 -9.20054 -9.20041 -7.02660 -7.02646 -7.01251 -7.01241 -7.01189 -7.01176 -0.89556 -0.84764 -0.82428 -0.81086 -0.76439 -0.72047 -0.69261 -0.66373 -0.59876 -0.56913 -0.52574 -0.51119 -0.48079 -0.43544 -0.42671 -0.42608 -0.41227 -0.39666 -0.39050 -0.38113 -0.35514 -0.33276 -0.32994 -0.30271 -0.29884 -0.29757 -0.28795 -0.27690 -0.26173 -0.23878 -0.20475 -0.07938 -0.06864 -0.04776 -0.01670 -0.00510 0.02452 0.02771 0.06642 0.08897 0.10286 0.10495 0.12785 0.13391 0.14975 0.16073 0.17176 0.19393 0.20941 0.22288 0.24161 0.25127 0.25838 0.27006 0.29275 0.29563 0.30600 0.31845 0.32763 0.34593 0.35655 0.36403 0.37002 0.37760 0.38541 0.39385 0.39426 0.40618 0.41403 0.44694 0.45610 0.48165 0.50067 0.51359 0.52712 0.53564 0.55426 0.60003 0.61351 0.63706 0.63970 0.66513 0.68888 0.70519 0.71405 0.72117 0.72989 0.75174 0.81687 0.85004 0.85888 0.87198 0.89656 0.92785 0.96056 1.01172 1.02724 1.04424 1.05230 1.08002 1.08293 1.13536 1.14903 1.21789 1.26902 1.35420 1.38767 1.46806 5.86345 5.86684 5.88521 5.90052 5.90212 5.92447 8.80699 8.85885 22.22024 22.51174 22.51679 22.54601 22.59461 22.65674 22.67947 22.75541 31.48484 31.49800 217.70841 217.77292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N C C C C C C C C H H H H H H 0.003083 0.003132 -0.417846 -0.007576 0.535303 -0.460572 -0.362531 -0.323151 -0.297307 0.642432 -0.632597 -0.235300 0.253085 0.272633 0.313204 0.240809 0.232472 0.240727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N C C C C C C C C 0.003083 0.003132 -0.104641 -0.007576 0.535303 -0.207487 -0.089898 -0.323151 -0.297307 0.642432 0.081411 -0.235300 0.00000 -3.61147314e+00 -9.97217800e-01 1.17657563e-04 1.91854704e+02 9.80067596e+00 1.33858820e+02 4.46199998e-02 9.69191553e-03 4.98089284e+01 -7.0580 -0.0032 -0.0023 -0.0021 8.9026 10.5760 65.1060 96.9812 133.6760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.0655 96.9792 133.6705 157.0261 160.6866 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