Gaussian 09 GINC-KIMIK2025 CBGUSER 000248632 EM64L-G09RevD.01 27-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 257.9518999999999 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9020.inp" -scrdir="/scratch/" chk=000248632.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 000248632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 32 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 8 8 9 10 10 11 9 12 12 12 6 12 7 8 9 13 10 14 11 11 15 16 1.7219 1.7509 1.755 1.7585 1.7576 1.8286 1.397 1.397 1.3977 1.0931 1.4004 1.0927 1.3993 1.3982 1.0906 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 7 8 8 9 13 13 10 14 14 7 11 11 11 15 15 10 16 16 3 4 5 4 5 5 102.1845 118.5995 119.4493 121.8948 117.6409 121.5554 120.8029 119.1546 120.7296 120.1151 118.9989 119.0357 121.9652 120.3293 119.8696 119.801 119.0125 120.3523 120.6351 108.8905 108.7317 106.4119 107.8274 112.557 112.3223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 12 12 6 6 6 5 5 8 8 5 5 7 7 6 6 13 13 6 6 14 14 1 1 7 7 8 8 15 15 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 2 3 4 9 13 9 13 10 14 10 14 1 11 1 11 11 15 11 15 10 16 10 16 9 16 9 16 -98.816 83.8623 -179.3641 61.4387 -60.4935 -176.6307 3.6699 0.6223 -179.0771 176.8274 -3.4515 -0.4028 179.3182 179.7223 -0.4391 -0.5759 179.2627 -0.0187 179.9025 -179.7415 0.1797 179.8795 0.025 0.041 -179.8136 0.1941 -179.9517 -179.7271 0.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 5050 NPrTT= 23264 LenC2= 4288 LenP2D= 13115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00810 0.01492 0.01982 0.02090 0.02103 0.02106 0.02106 0.02111 0.02124 0.02179 0.02294 0.10617 0.14388 0.15851 0.16000 0.16001 0.16011 0.16289 0.18496 0.22009 0.23516 0.24207 0.24979 0.25001 0.25322 0.27207 0.27300 0.29093 0.29967 0.30160 0.30501 0.34289 0.34479 0.34556 0.34665 0.34776 0.41883 0.41996 0.45786 0.45834 0.46159 0.46968 RFO step: Lambda=-3.59246200D-07. 1 2 0.00092201 0.00000045 0.00000030 0.00000017 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 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.44228 3.51834 3.53280 3.53685 3.49063 3.54368 2.67277 2.67100 2.66062 2.06464 2.67101 2.06608 2.66299 2.67222 2.06835 2.06698 1.77288 2.07509 2.08659 2.11987 2.05788 2.11069 2.11461 2.07887 2.09530 2.10901 2.07301 2.07777 2.13240 2.10489 2.09287 2.08542 2.07244 2.10065 2.11009 1.90086 1.89922 1.84045 1.87536 1.97326 1.97276 -1.59471 1.60747 3.13593 1.06093 -1.07452 -3.08725 0.05535 -0.00744 3.13516 3.08585 -0.05637 0.00644 -3.13578 -3.13976 0.00368 0.00082 -3.13892 -0.00153 3.14095 3.14069 -0.00001 -3.13874 -0.00118 0.00100 3.13855 -0.00210 -3.13964 3.13860 0.00107 -0.00018 0.00000 0.00010 0.00008 0.00000 -0.00013 0.00001 0.00005 0.00008 0.00005 0.00001 0.00003 0.00010 0.00000 0.00000 0.00004 -0.00002 -0.00006 0.00011 -0.00005 0.00011 -0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00005 0.00009 -0.00014 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00003 0.00007 0.00006 -0.00004 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00011 -0.00008 -0.00010 -0.00006 0.00019 0.00004 0.00006 0.00007 0.00002 0.00003 0.00002 0.00006 0.00003 0.00001 0.00003 0.00008 -0.00007 0.00015 -0.00011 0.00016 -0.00007 -0.00008 0.00003 -0.00001 -0.00002 0.00007 0.00008 -0.00015 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00010 0.00000 -0.00007 0.00006 0.00006 0.00064 0.00099 0.00065 0.00056 0.00056 0.00028 0.00028 -0.00007 -0.00006 -0.00021 0.00003 0.00014 0.00038 -0.00002 -0.00005 -0.00002 -0.00005 -0.00011 0.00006 -0.00035 -0.00017 0.00006 -0.00007 0.00008 -0.00004 0.00000 0.00012 -0.00018 -0.00005 -0.00056 -0.00005 0.00029 0.00021 -0.00001 -0.00098 0.00001 0.00005 0.00015 0.00012 0.00000 0.00008 0.00018 -0.00002 0.00000 0.00009 -0.00011 -0.00017 0.00034 -0.00015 0.00039 -0.00009 -0.00030 -0.00001 0.00007 -0.00006 0.00018 0.00031 -0.00050 0.00002 -0.00006 0.00004 0.00025 -0.00016 -0.00009 0.00024 0.00033 -0.00004 -0.00016 -0.00020 -0.00013 0.00034 -0.00024 -0.00019 -0.00035 0.00012 0.00011 0.00033 0.00072 0.00094 -0.00003 -0.00004 -0.00062 -0.00063 -0.00009 -0.00024 -0.00031 -0.00046 0.00003 -0.00026 0.00003 -0.00025 -0.00047 0.00014 -0.00032 0.00029 0.00043 -0.00018 0.00071 0.00010 -0.00069 -0.00016 0.00021 0.00011 -0.00007 -0.00079 0.00005 0.00011 0.00022 0.00015 0.00003 0.00010 0.00024 0.00001 0.00002 0.00012 -0.00004 -0.00024 0.00050 -0.00025 0.00055 -0.00016 -0.00038 0.00002 0.00006 -0.00008 0.00025 0.00039 -0.00064 0.00002 -0.00007 0.00005 0.00031 -0.00021 -0.00010 0.00029 0.00023 -0.00003 -0.00023 -0.00014 -0.00007 0.00098 0.00075 0.00047 0.00021 0.00068 0.00039 0.00061 0.00065 0.00087 -0.00024 -0.00001 -0.00047 -0.00025 -0.00012 -0.00029 -0.00034 -0.00051 -0.00008 -0.00019 -0.00031 -0.00042 -0.00042 0.00007 -0.00024 0.00025 0.00043 -0.00006 0.00054 0.00005 3.44158 3.51817 3.53301 3.53695 3.49056 3.54290 2.67282 2.67111 2.66084 2.06479 2.67104 2.06618 2.66323 2.67222 2.06836 2.06710 1.77285 2.07485 2.08709 2.11962 2.05843 2.11053 2.11423 2.07889 2.09537 2.10893 2.07327 2.07816 2.13175 2.10491 2.09280 2.08547 2.07275 2.10044 2.10999 1.90115 1.89945 1.84041 1.87512 1.97313 1.97269 -1.59373 1.60822 3.13640 1.06114 -1.07383 -3.08685 0.05597 -0.00679 3.13603 3.08561 -0.05638 0.00597 -3.13602 -3.13988 0.00339 0.00048 -3.13944 -0.00161 3.14076 3.14038 -0.00043 -3.13915 -0.00111 0.00076 3.13880 -0.00167 -3.13969 3.13914 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000050 0.003067 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.030226e-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 5 6 6 7 7 8 8 9 10 10 11 9 12 12 12 6 12 7 8 9 13 10 14 11 11 15 16 1.8216 1.8618 1.8695 1.8716 1.8472 1.8752 1.4144 1.4134 1.4079 1.0926 1.4134 1.0933 1.4092 1.4141 1.0945 1.0938 -DE/DX = -0.0002|-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|-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 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 6 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 7 8 8 9 13 13 10 14 14 7 11 11 11 15 15 10 16 16 3 4 5 4 5 5 101.5787 118.8938 119.5527 121.4596 117.9079 120.9337 121.1584 119.1105 120.0521 120.8374 118.7749 119.0477 122.1773 120.6013 119.9128 119.4859 118.7421 120.3581 120.8993 108.9111 108.8176 105.4499 107.4502 113.0597 113.0311 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 12 12 6 6 6 5 5 8 8 5 5 7 7 6 6 13 13 6 6 14 14 1 1 7 7 8 8 15 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 2 3 4 9 13 9 13 10 14 10 14 1 11 1 11 11 15 11 15 10 16 10 16 9 16 9 -91.3703 92.101 179.6756 60.7868 -61.5653 -176.8862 3.1715 -0.4263 179.6314 176.8061 -3.2298 0.369 -179.6668 -179.8951 0.2108 0.047 -179.847 -0.0877 179.9633 179.9485 -0.0006 -179.8364 -0.0678 0.0573 179.826 -0.1206 -179.8879 179.8287 -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 0 257.9518999999999 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 7.704911 0.000000 5.564279 2.852282 0.000000 6.764672 2.852295 2.839380 0.000000 5.402836 2.866866 2.980973 2.979768 0.000000 3.977978 4.336165 3.342003 3.326774 1.757579 0.000000 2.692919 5.169279 3.562936 4.409039 2.718666 1.396952 0.000000 4.505872 5.055014 4.240818 3.313285 2.730371 1.396974 2.442379 0.000000 1.721886 6.450147 4.601862 5.259141 4.007743 2.390939 1.397672 2.783999 0.000000 3.991131 6.368816 5.146289 4.404194 4.029750 2.412202 2.817548 1.400386 2.410497 0.000000 2.694743 6.981233 5.309075 5.277275 4.543326 2.787007 2.445844 2.427623 1.399265 1.398159 0.000000 6.157648 1.750913 1.755012 1.758503 1.828646 2.791007 3.644167 3.495821 4.824200 4.725187 5.288657 0.000000 2.849228 5.065737 3.404304 4.871415 2.877142 2.178208 1.093103 3.436868 2.170966 3.910586 3.435117 3.749199 0.000000 5.598587 4.842828 4.574330 2.938250 2.881683 2.169252 3.430965 1.092729 3.876715 2.165803 3.417390 3.476864 4.338959 0.000000 4.853209 7.082227 6.004578 4.859550 4.891085 3.402360 3.908117 2.161398 3.401055 1.090577 2.158664 5.483689 5.001138 2.491790 0.000000 2.842906 8.043594 6.249953 6.220495 5.634435 3.878289 3.430134 3.419924 2.166150 2.168150 1.091322 6.333342 4.329806 4.323048 2.496280 0.000000 0.9813463 0.2764746 0.2518510 -10.08505 -9.97948 -9.95847 -9.93908 -9.93673 -9.93393 -9.93326 -9.21671 -9.21318 -9.21242 -9.20137 -7.72327 -7.04320 -7.03938 -7.03867 -7.02790 -7.02767 -7.02671 -7.02459 -7.02427 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9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74382 1.22404 0.97438 1.00990 1.08868 0.92528 1.79515 1.79137 1.80245 0.22746 0.22767 0.22743 0.83209 0.78508 0.91872 0.77567 0.69353 0.95698 0.74386 1.22397 0.97475 1.01071 1.09456 0.89234 1.78371 1.80339 1.80095 0.22869 0.22684 0.22703 0.68378 0.93654 0.90552 0.47558 0.92089 0.86195 0.74386 1.22398 0.97464 1.01105 1.09237 0.88666 1.80186 1.78934 1.79689 0.22689 0.22819 0.22749 0.91766 0.75563 0.85262 0.88813 0.59505 0.77432 0.74386 1.22398 0.97465 1.01096 1.09215 0.88682 1.80312 1.78937 1.79566 0.22679 0.22817 0.22764 0.93353 0.75603 0.83644 0.92141 0.59647 0.74936 0.74107 1.22731 0.97817 1.00720 1.08213 0.82951 1.79014 1.81276 1.79364 0.21189 0.20790 0.21216 0.59858 0.89389 0.63398 0.23117 0.85607 0.43898 1.17432 0.81399 0.74485 0.58039 0.85898 0.94045 0.83276 0.02683 0.07341 0.17683 1.17438 0.81397 0.75578 0.51186 0.88768 0.94426 0.79008 -0.06426 0.21621 0.19005 1.17440 0.81403 0.75861 0.50646 0.91505 0.92379 0.77767 0.04767 0.11555 0.17319 1.17438 0.81397 0.75800 0.58380 0.88344 0.86267 0.85250 0.00297 -0.03911 0.21184 1.17439 0.81413 0.75916 0.50177 0.90086 0.93595 0.78203 -0.02087 0.12491 0.21276 1.17438 0.81407 0.75604 0.51590 0.93579 0.89722 0.79008 0.17011 -0.03990 0.20192 1.17449 0.81379 0.70109 1.00592 0.85882 0.82643 0.87301 0.23876 0.24092 0.25087 0.50886 0.20387 0.51251 0.21824 0.51606 0.23974 0.51241 0.22548 -1.5708 -1.6308 -0.3186 2.2866 -105.1272 -99.5233 -106.5003 4.4419 1.9301 2.1114 -1.4103 4.1937 -2.7834 4.4419 1.9301 2.1114 -141.3772 -56.6954 5.6993 -48.9707 -29.5474 -3.9400 -45.5288 -13.4564 -1.9771 -3.9481 -3932.4006 -919.3319 -502.8282 172.4479 77.9802 127.0999 -0.1246 18.7533 -11.5343 -828.8439 -757.8776 -243.0036 12.3271 10.2528 38.3549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.9518999999999 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 7.886429 0.000000 5.518702 3.036032 0.000000 6.891940 3.036002 3.016025 0.000000 5.590925 2.973728 3.123743 3.125010 0.000000 4.097105 4.528568 3.473458 3.484665 1.847162 0.000000 2.787390 5.308253 3.553231 4.494034 2.817299 1.414370 0.000000 4.632877 5.328958 4.489548 3.584490 2.825817 1.413430 2.466757 0.000000 1.821576 6.615478 4.611430 5.360832 4.120468 2.418026 1.407941 2.811304 0.000000 4.106621 6.643076 5.366903 4.650209 4.140322 2.437095 2.839371 1.413439 2.429381 0.000000 2.792250 7.211582 5.429489 5.450354 4.666784 2.820973 2.466029 2.456085 1.409191 1.414076 0.000000 6.237613 1.861823 1.869478 1.871618 1.875235 2.884268 3.669798 3.685463 4.879875 4.904453 5.414408 0.000000 2.925893 5.133620 3.273412 4.895368 2.948822 2.186969 1.092562 3.457690 2.183529 3.931929 3.456236 3.702142 0.000000 5.726150 5.155779 4.890994 3.301764 2.947807 2.177362 3.452502 1.093323 3.904579 2.185741 3.450227 3.715197 4.355205 0.000000 4.965039 7.391616 6.274937 5.150072 5.002041 3.431346 3.933886 2.176867 3.421698 1.094523 2.172837 5.698799 5.026442 2.519718 0.000000 2.919413 8.276729 6.362416 6.390697 5.760329 3.914718 3.451690 3.450986 2.177209 2.187368 1.093798 6.460775 4.353103 4.360928 2.514551 0.000000 0.8804032 0.2638372 0.2386199 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= 158 158 158 158 158 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 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= 5050 NPrTT= 23264 LenC2= 4257 LenP2D= 12925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 155 155 155 155 155 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2506.39096915683 -2505.81210206646 0.578867090369 -2506.54673307126 -0.734631004801 -2506.55922816594 -0.012495094673 -2506.60533419299 -0.046106027052 -2506.60789768746 -0.002563494472 -2506.60904007088 -0.001142383415 -2506.60917678436 -0.000136713486 -2506.60918200748 -0.000005223118 -2506.60918288816 -0.000000880676 -2506.60935406642 -0.000171178267 -2506.60935433052 -0.000000264098 -2506.60935410430 0.000000226220 -2506.60935446524 -0.000000360944 -2506.60935447153 -0.000000006286 -2506.60935447188 -0.000000000353 -2506.60935447195 -0.000000000066 -2506.60935447194 0.000000000010 -2506.60935447 18 2.500253489429e+03 -8.373696273767e+03 2.151402949400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288896. IVT= 105270 IEndB= 105270 NGot= 939524096 MDV= 838648521 LenX= 838648521 LenY= 838619856 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.18009423e-01 -6.41613926e-01 -1.25337191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 16 6 6 6 6 6 6 6 1 1 1 1 -0.029511806 0.035909110 -0.002620801 0.049953211 0.006386452 0.022997269 -0.016887411 0.045105091 -0.028719041 -0.001711409 -0.045485744 -0.032496458 0.019623835 0.002036937 0.039593664 -0.010158834 -0.001411518 -0.006465854 -0.002905865 0.006182492 0.000480550 -0.000244568 -0.013061850 -0.002034388 0.014977290 -0.018864760 0.001142550 -0.001304986 -0.009608944 -0.003406104 -0.006712480 -0.002468479 -0.003148979 -0.013114245 -0.002494053 0.013591783 0.000627618 -0.000639024 0.000561642 0.000524975 0.000437857 0.001745552 -0.001088261 -0.002400740 -0.000819890 -0.002067065 0.000377174 -0.000401494 0.049953211 0.017653016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2506.63551694798 -2506.63558552072 -0.000068572744 -2506.63557954630 0.000005974419 -2506.63558771804 -0.000008171737 -2506.63565855010 -0.000070832055 -2506.63565885057 -0.000000300471 -2506.63565864844 0.000000202122 -2506.63565893403 -0.000000285588 -2506.63565894384 -0.000000009803 -2506.63565894410 -0.000000000261 -2506.63565894412 -0.000000000026 -2506.63565894413 -0.000000000006 -2506.63565894 12 2.499077352753e+03 -8.287032282945e+03 2.108856679943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288896. IVT= 105270 IEndB= 105270 NGot= 939524096 MDV= 838648521 LenX= 838648521 LenY= 838619856 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= 14196 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 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 -100.736080 -100.731095 -100.730860 -100.718662 -88.134758 -10.099679 -9.990585 -9.972851 -9.948178 -9.945800 -9.943269 -9.942964 -9.214657 -9.209723 -9.209486 -9.197638 -7.735550 -7.041583 -7.036405 -7.036157 -7.026208 -7.026031 -7.023522 -7.021494 -7.021274 -7.021197 -7.020975 -7.009633 -7.009231 -5.759632 -5.754151 -5.743723 -0.868983 -0.833888 -0.788035 -0.774852 -0.770030 -0.743576 -0.700197 -0.681400 -0.588119 -0.574462 -0.543361 -0.491527 -0.451651 -0.450234 -0.435544 -0.434539 -0.422711 -0.409114 -0.383647 -0.370345 -0.347462 -0.333817 -0.314709 -0.313236 -0.308985 -0.296626 -0.292255 -0.287272 -0.283178 -0.274589 -0.263162 -0.244332 -0.240172 -0.118801 -0.078378 -0.070421 -0.065567 -0.052449 -0.035340 -0.013051 0.010400 0.065934 0.104666 0.111679 0.122645 0.135948 0.162919 0.191891 0.224088 0.244746 0.260808 0.278756 0.282109 0.288928 0.300830 0.314644 0.327247 0.333325 0.337896 0.340949 0.374007 0.380623 0.385373 0.389199 0.393457 0.422995 0.425877 0.443183 0.470402 0.508721 0.524538 0.552408 0.561786 0.567542 0.576903 0.587876 0.605117 0.621366 0.629961 0.636709 0.653949 0.676324 0.695687 0.712645 0.725985 0.745009 0.764868 0.768256 0.776464 0.800987 0.809104 0.868963 0.901596 0.913194 0.940892 0.959326 0.965831 1.009053 1.030823 1.104443 1.122068 1.218014 1.287480 1.431121 5.097000 5.127501 5.179505 5.832816 5.837200 5.848632 5.859805 5.862349 5.882925 5.883589 5.890217 5.891417 5.892530 5.902888 5.909243 7.381556 8.506903 8.694452 8.709135 8.795479 22.240585 22.384568 22.490603 22.519696 22.610190 22.634640 22.739368 191.631228 217.366924 217.575335 217.588897 217.696137 137.016926 137.016924 137.016931 137.016881 121.096005 15.962287 15.956501 15.955973 15.954178 15.955104 15.955452 15.955642 21.398387 21.398310 21.398299 21.398135 18.392964 20.478162 20.478403 20.478409 20.498361 20.498658 20.478969 20.497979 20.497972 20.498378 20.498362 20.497645 20.497747 17.452316 17.460599 17.474255 2.247247 1.816459 2.349258 3.141727 3.165411 2.070103 1.996681 2.107321 1.896281 1.775900 2.204627 1.280441 1.614981 1.591731 1.925833 2.024410 1.511259 1.620079 1.453427 1.289744 1.587165 1.845053 2.140703 2.247040 2.078092 2.237021 2.427176 2.493225 2.413091 2.612233 1.328736 1.853682 2.061426 2.807466 1.834870 1.545377 2.555049 2.617183 2.635796 2.393025 2.435281 1.777566 1.456470 1.218228 1.282628 1.472616 1.120461 1.115988 1.254100 1.435700 1.454129 1.529273 1.453689 1.488621 1.888386 1.510579 1.558739 1.508881 1.726488 2.122691 1.710959 2.316007 1.990516 2.072877 2.079374 2.403091 1.782752 1.783556 2.478866 2.723006 2.706030 2.334763 2.845842 2.933652 2.914967 3.210072 3.054967 2.958163 2.901572 3.161130 3.061108 3.152312 2.814995 2.918573 3.058672 3.076028 3.225746 2.940820 3.087436 2.919096 2.935123 2.863211 3.103789 3.099685 3.230872 3.448709 3.676273 3.263554 3.356791 3.549247 2.774623 2.682022 2.812965 2.971388 13.886681 13.831371 13.897379 16.524235 16.519057 16.561140 16.518021 16.516754 16.539217 16.574105 16.517963 16.563124 16.573053 16.514136 16.525124 29.745281 34.702474 34.789617 34.788254 34.857500 57.406895 57.391273 57.405564 57.406213 57.394235 57.395745 57.382487 495.225229 561.576846 561.807320 561.817985 561.923066 2.499077352753D+03 PT727.100S 2018-01-27T07:00:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl S C C C C C C C H H H H 0.000309 0.204924 0.213361 0.203587 0.453454 -0.222803 -0.220013 -0.206421 -0.104456 -0.185087 -0.215606 -0.984089 0.287275 0.269244 0.244207 0.262112 0.00000 -10.09968 -9.99058 -9.97285 -9.94818 -9.94580 -9.94327 -9.94296 -9.21466 -9.20972 -9.20949 -9.19764 -7.73555 -7.04158 -7.03640 -7.03616 -7.02621 -7.02603 -7.02352 -7.02149 -7.02127 -7.02120 -7.02098 -7.00963 -7.00923 -5.75963 -5.75415 -5.74372 -0.86898 -0.83389 -0.78804 -0.77485 -0.77003 -0.74358 -0.70020 -0.68140 -0.58812 -0.57446 -0.54336 -0.49153 -0.45165 -0.45023 -0.43554 -0.43454 -0.42271 -0.40911 -0.38365 -0.37034 -0.34746 -0.33382 -0.31471 -0.31324 -0.30899 -0.29663 -0.29226 -0.28727 -0.28318 -0.27459 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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 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 -100.73608 -100.73110 -100.73086 -100.71866 -88.13476 -10.09968 -9.99058 -9.97285 -9.94818 -9.94580 -9.94327 -9.94296 -9.21466 -9.20972 -9.20949 -9.19764 -7.73555 -7.04158 -7.03640 -7.03616 -7.02621 -7.02603 -7.02352 -7.02149 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0.02360 -0.02388 -0.28305 -0.09752 0.06644 -0.10587 -0.10798 0.00477 0.02856 -0.06550 -0.00993 0.00336 0.00621 -0.00431 -0.05821 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22401 0.97469 1.01026 1.09010 0.92919 1.79530 1.78964 1.80247 0.22787 0.22826 0.22773 0.82868 0.75716 0.91544 0.81779 0.70900 0.97242 0.74388 1.22395 0.97505 1.01104 1.09840 0.90392 1.78294 1.80306 1.80027 0.22923 0.22726 0.22751 0.66723 0.92792 0.89188 0.53940 0.94128 0.88599 0.74388 1.22395 0.97499 1.01123 1.09624 0.90167 1.80111 1.78706 1.79813 0.22733 0.22890 0.22780 0.90343 0.71974 0.86344 0.90669 0.62053 0.84490 0.74388 1.22395 0.97496 1.01130 1.09563 0.90185 1.80286 1.79021 1.79325 0.22723 0.22856 0.22833 0.92548 0.76090 0.79963 0.94545 0.68422 0.74855 0.74112 1.22723 0.97918 1.00674 1.09354 0.84203 1.78928 1.81183 1.79248 0.21216 0.20828 0.21240 0.58459 0.87856 0.61618 0.28435 0.86035 0.46649 1.17445 0.81403 0.74405 0.59958 0.81987 0.92965 0.81693 0.05653 0.04458 0.20107 1.17440 0.81401 0.75792 0.52046 0.87824 0.94610 0.78493 -0.07091 0.20901 0.18723 1.17443 0.81407 0.75941 0.52431 0.90703 0.92401 0.77023 0.04166 0.12066 0.18098 1.17451 0.81398 0.75391 0.62437 0.86393 0.82740 0.84084 -0.00158 -0.04408 0.20924 1.17442 0.81416 0.75945 0.51083 0.89164 0.93325 0.77780 -0.00727 0.11795 0.21283 1.17441 0.81410 0.75726 0.52851 0.93276 0.89142 0.78404 0.17007 -0.04715 0.20739 1.17496 0.81368 0.71782 0.97148 0.78770 0.75977 0.80729 0.20928 0.22905 0.21778 0.50784 0.20207 0.51162 0.21991 0.51332 0.24302 0.51025 0.22577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl S C C C C C C C H H H H -0.043858 0.119806 0.118974 0.113762 0.393221 -0.200732 -0.201387 -0.216779 -0.062531 -0.185063 -0.212800 -0.688817 0.290092 0.268471 0.243657 0.263985 0.00000 -7.11904367e-01 -8.07989709e-01 5.10016864e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8095 -2.0537 0.1296 2.7402 -106.6201 -99.7818 -106.6659 5.3434 2.7872 1.9571 -2.2642 4.5741 -2.3099 5.3434 2.7872 1.9571 -156.5189 -70.1432 10.9672 -53.4099 -36.9692 -1.1072 -47.9998 -18.0457 0.1535 -3.8384 -4142.7579 -1009.4316 -539.0372 158.1656 73.4383 108.2350 12.0460 5.1766 5.1926 -880.8564 -798.0392 -266.1628 19.7284 5.4810 28.7995 0 -2506.6356589 8.59E-9 9.716E-5 -1.6833522,3.4007435,-1.7173913,3.9726734,2.0722191,1.4550272 C01 [X(C7H4Cl4S1)] -0.7119044 -0.8079897 0.0510017 @ 0.000116789 -0.000138925 0.000035447 -0.000003904 -0.000010176 0.000026938 -0.000060045 0.000077135 -0.000036775 -0.000030759 -0.000049277 -0.000067912 0.000060478 0.000064733 -0.000092523 0.000120312 -0.000017080 0.000064058 0.000045497 -0.000193822 -0.000008176 -0.000068228 0.000008104 -0.000054882 -0.000288702 0.000396248 -0.000020956 -0.000034901 -0.000007859 -0.000021829 0.000124495 -0.000125815 0.000047596 0.000019351 -0.000025176 0.000183334 0.000013938 0.000046372 -0.000001247 0.000010270 -0.000029985 -0.000012166 0.000009473 -0.000000942 -0.000024888 -0.000034065 0.000006467 -0.000016018 257.9518999999999 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000248632 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4Cl4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.9518999999999 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29365.inp" -scrdir="/scratch/" chk=000248632-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 000248632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 32 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000378 0.000098 0.020031 0.005825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.810031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.4625097414 168 364 168 65 65 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 0 257.9518999999999 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 7.886428 0.000000 5.518701 3.036032 0.000000 6.891940 3.036003 3.016026 0.000000 5.590925 2.973727 3.123743 3.125011 0.000000 4.097105 4.528567 3.473458 3.484665 1.847162 0.000000 2.787389 5.308253 3.553231 4.494036 2.817300 1.414371 0.000000 4.632877 5.328958 4.489549 3.584490 2.825817 1.413430 2.466758 0.000000 1.821575 6.615478 4.611430 5.360833 4.120468 2.418026 1.407940 2.811304 0.000000 4.106621 6.643076 5.366903 4.650210 4.140323 2.437096 2.839371 1.413440 2.429381 0.000000 2.792250 7.211582 5.429489 5.450355 4.666785 2.820974 2.466029 2.456085 1.409192 1.414077 0.000000 6.237612 1.861822 1.869479 1.871619 1.875235 2.884268 3.669799 3.685463 4.879875 4.904453 5.414408 0.000000 2.925893 5.133619 3.273413 4.895368 2.948822 2.186969 1.092562 3.457691 2.183529 3.931930 3.456236 3.702143 0.000000 5.726150 5.155779 4.890994 3.301764 2.947807 2.177362 3.452502 1.093322 3.904579 2.185741 3.450227 3.715197 4.355204 0.000000 4.965039 7.391616 6.274937 5.150072 5.002042 3.431346 3.933886 2.176868 3.421698 1.094523 2.172837 5.698799 5.026442 2.519718 0.000000 2.919413 8.276729 6.362417 6.390698 5.760330 3.914719 3.451690 3.450986 2.177210 2.187368 1.093798 6.460776 4.353103 4.360929 2.514552 0.000000 C7H4Cl4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.9518999999999 AuxInfo=1/0/N:10,11,8,7,9,6,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClClClSC3C3C3C3C3C3CHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s2s3s4s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.8804029 0.2638372 0.2386199 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= 5050 NPrTT= 23264 LenC2= 4257 LenP2D= 12925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 155 155 155 155 155 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2506.42473598677 -2505.78458377608 0.640152210689 -2506.57493091283 -0.790347136751 -2506.58285846802 -0.007927555185 -2506.63260783168 -0.049749363662 -2506.63434852439 -0.001740692708 -2506.63538190125 -0.001033376861 -2506.63553422883 -0.000152327582 -2506.63554085064 -0.000006621807 -2506.63554191201 -0.000001061374 -2506.63566088361 -0.000118971601 -2506.63566109003 -0.000000206413 -2506.63566085734 0.000000232685 -2506.63566127965 -0.000000422311 -2506.63566129020 -0.000000010544 -2506.63566129086 -0.000000000664 -2506.63566129087 -0.000000000008 -2506.63566129090 -0.000000000036 -2506.63566129 18 2.499077239637e+03 -8.287031850454e+03 2.108856439785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289164. IVT= 105538 IEndB= 105538 NGot= 939524096 MDV= 838648253 LenX= 838648253 LenY= 838619588 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= 14196 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103188809. 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= 14196 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= 1.31D-14 1.96D-09 XBig12= 3.22D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.31D-14 1.96D-09 XBig12= 4.07D+01 7.80D-01. 48 vectors produced by pass 2 Test12= 1.31D-14 1.96D-09 XBig12= 6.43D-01 1.29D-01. 48 vectors produced by pass 3 Test12= 1.31D-14 1.96D-09 XBig12= 1.65D-03 6.66D-03. 47 vectors produced by pass 4 Test12= 1.31D-14 1.96D-09 XBig12= 2.14D-06 2.32D-04. 13 vectors produced by pass 5 Test12= 1.31D-14 1.96D-09 XBig12= 3.51D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.96D-09 XBig12= 5.50D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.765 -3.352 129.392 -16.256 -6.224 83.716 309.743 -17.336 270.808 -46.401 -18.517 162.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558.700S 2018-01-27T07:02:57.000+01:00 -100.73609 -100.73110 -100.73087 -100.71866 -88.13476 -10.09968 -9.99058 -9.97285 -9.94818 -9.94580 -9.94327 -9.94297 -9.21466 -9.20972 -9.20949 -9.19764 -7.73555 -7.04159 -7.03640 -7.03616 -7.02622 -7.02604 -7.02353 -7.02149 -7.02128 -7.02120 -7.02098 -7.00963 -7.00923 -5.75963 -5.75415 -5.74372 -0.86898 -0.83389 -0.78803 -0.77485 -0.77003 -0.74357 -0.70020 -0.68140 -0.58812 -0.57446 -0.54336 -0.49152 -0.45165 -0.45023 -0.43555 -0.43454 -0.42271 -0.40911 -0.38365 -0.37034 -0.34746 -0.33382 -0.31471 -0.31324 -0.30899 -0.29663 -0.29226 -0.28728 -0.28317 -0.27459 -0.26316 -0.24433 -0.24017 -0.11880 -0.07838 -0.07042 -0.06557 -0.05245 -0.03534 -0.01305 0.01040 0.06593 0.10467 0.11168 0.12265 0.13595 0.16291 0.19190 0.22409 0.24474 0.26081 0.27875 0.28210 0.28890 0.30082 0.31465 0.32723 0.33334 0.33788 0.34095 0.37400 0.38063 0.38535 0.38920 0.39348 0.42300 0.42588 0.44317 0.47041 0.50874 0.52453 0.55240 0.56179 0.56754 0.57689 0.58788 0.60512 0.62140 0.62997 0.63671 0.65395 0.67633 0.69573 0.71265 0.72599 0.74501 0.76486 0.76830 0.77646 0.80099 0.80908 0.86896 0.90160 0.91318 0.94089 0.95932 0.96584 1.00907 1.03081 1.10441 1.12205 1.21801 1.28747 1.43112 5.09699 5.12749 5.17951 5.83281 5.83723 5.84862 5.85978 5.86236 5.88292 5.88358 5.89025 5.89140 5.89253 5.90289 5.90926 7.38157 8.50690 8.69445 8.70913 8.79547 22.24059 22.38456 22.49060 22.51970 22.61019 22.63464 22.73937 191.63123 217.36692 217.57533 217.58889 217.69613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl S C C C C C C C H H H H -0.043868 0.119819 0.118940 0.113828 0.393247 -0.200730 -0.201383 -0.216780 -0.062526 -0.185062 -0.212785 -0.688881 0.290076 0.268483 0.243655 0.263966 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 Cl Cl S C C C C C C C -0.043868 0.119819 0.118940 0.113828 0.393247 -0.200730 0.088693 0.051702 -0.062526 0.058594 0.051181 -0.688881 0.00000 6.35099980e-01 8.69647461e-01 5.05031442e-02 1.79764555e+02 -3.35239670e+00 1.29392264e+02 -1.62562395e+01 -6.22411035e+00 8.37157034e+01 -4.7879 0.0025 0.0028 0.0038 3.3573 9.3119 21.0303 41.5008 59.8729 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 20.5031 41.4681 59.8719 147.2006 164.1999 182.5854 201.5436 216.9840 264.9227 280.4211 308.9787 344.2317 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