Gaussian 09 GINC-KIMIK2021 CBGUSER 000016378 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.43389999999994 0 1 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7345.inp" -scrdir="/scratch/" chk=000016378.chk nprocshared=4 mem=7GB #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 000016378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 5 6 8 5 6 7 8 9 11 12 13 10 10 14 15 1.736 1.727 1.7298 1.395 1.3949 1.499 1.3949 1.3949 1.0953 1.0958 1.0919 1.3949 1.3948 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 4 2 2 4 4 4 4 11 11 12 3 3 5 6 6 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 4 8 8 4 9 9 11 12 13 12 13 13 5 10 10 10 14 14 9 15 15 119.9916 120.3569 119.6515 119.3641 120.6356 120.0003 121.5971 118.3985 120.0045 109.882 110.8753 114.8728 109.052 107.5223 104.3689 122.5027 117.4927 120.0046 120.0043 120.9234 119.0723 119.9948 121.0095 118.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 4 4 2 2 4 4 3 3 5 5 6 6 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 11 12 13 11 12 13 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 15 179.9679 0.0 -0.0319 -179.9997 179.9911 0.0047 -0.0092 -179.9955 -73.758 46.8672 164.8727 106.2423 -133.1325 -15.127 0.0281 -179.9674 179.9955 0.0 -179.9962 0.0099 -0.0095 179.9967 179.9995 0.0031 -0.0047 179.9988 0.0095 -179.994 -179.9965 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3080 LenP2D= 10220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.42D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.01577 0.02148 0.02154 0.02156 0.02157 0.02157 0.02158 0.02179 0.02290 0.07051 0.07343 0.14154 0.14981 0.15980 0.16019 0.16160 0.16453 0.19383 0.23457 0.24924 0.25038 0.25626 0.26741 0.28313 0.32067 0.33027 0.34134 0.34189 0.34762 0.35143 0.35358 0.36868 0.42877 0.43800 0.46189 0.47325 0.50220 0.55006 RFO step: Lambda=-1.80144252D-08. 1 2 3 0.00147292 0.00000243 0.00000000 0.00000235 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.42807 3.45296 3.42045 2.69126 2.67995 2.85825 2.66614 2.66171 2.08780 2.08769 2.07797 2.66245 2.66199 2.06505 2.06560 2.01971 2.10905 2.15443 2.06325 2.08972 2.13021 2.09326 2.03838 2.15154 1.93241 1.93228 1.93966 1.86439 1.89639 1.89659 2.11803 2.06632 2.09884 2.08238 2.09988 2.10092 2.08368 2.09349 2.10601 -3.14123 0.00044 0.00043 -3.14108 3.14083 -0.00045 -0.00083 3.14108 -1.03643 1.02796 3.13744 2.10524 -2.11356 -0.00408 -0.00038 3.14153 3.14114 -0.00014 -3.14115 0.00052 0.00014 -3.14138 -3.14148 0.00005 -0.00019 3.14134 0.00019 -3.14134 -3.14148 0.00018 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00014 -0.00010 0.00007 0.00003 0.00006 -0.00003 -0.00003 0.00000 -0.00006 0.00004 -0.00005 0.00016 -0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00010 0.00004 -0.00002 0.00019 0.00002 0.00011 -0.00007 0.00370 0.00360 0.00347 0.00379 0.00369 0.00357 0.00007 0.00005 0.00012 0.00011 -0.00011 -0.00012 0.00006 0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00006 -0.00007 -0.00005 -0.00005 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00005 -0.00004 0.00006 0.00012 0.00012 0.00010 0.00011 0.00011 0.00009 0.00001 -0.00005 0.00003 -0.00003 0.00008 0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00007 0.00006 -0.00004 -0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 -0.00004 0.00000 -0.00003 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00013 0.00013 -0.00011 0.00006 0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00004 0.00005 -0.00007 0.00017 -0.00011 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00006 -0.00013 0.00002 -0.00005 0.00014 0.00007 0.00007 -0.00001 0.00382 0.00372 0.00358 0.00390 0.00380 0.00366 0.00008 0.00000 0.00015 0.00008 -0.00003 -0.00011 0.00005 -0.00003 -0.00003 -0.00003 0.00004 0.00005 -0.00010 -0.00011 -0.00002 -0.00003 3.42808 3.45294 3.42043 2.69123 2.67996 2.85821 2.66609 2.66172 2.08777 2.08775 2.07795 2.66245 2.66201 2.06505 2.06559 2.01971 2.10892 2.15456 2.06314 2.08978 2.13026 2.09332 2.03836 2.15151 1.93242 1.93224 1.93970 1.86432 1.89655 1.89648 2.11804 2.06633 2.09882 2.08240 2.09988 2.10090 2.08367 2.09353 2.10599 -3.14128 0.00031 0.00045 -3.14114 3.14098 -0.00038 -0.00076 3.14107 -1.03261 1.03168 3.14102 2.10914 -2.10976 -0.00042 -0.00030 3.14153 3.14129 -0.00007 -3.14117 0.00041 0.00019 -3.14141 -3.14150 0.00003 -0.00014 3.14139 0.00008 -3.14145 -3.14150 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.006703 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 5 6 8 5 6 7 8 9 11 12 13 10 10 14 15 1.8141 1.8272 1.81 1.4242 1.4182 1.5125 1.4109 1.4085 1.1048 1.1048 1.0996 1.4089 1.4087 1.0928 1.0931 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 6 1 1 4 2 2 4 4 4 4 11 11 12 3 3 5 6 6 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 4 8 8 4 9 9 11 12 13 12 13 13 5 10 10 10 14 14 9 15 15 115.721 120.8394 123.4396 118.2153 119.7323 122.0523 119.9349 116.7906 123.2744 110.7191 110.7116 111.1342 106.8217 108.655 108.6666 121.354 118.3914 120.2545 119.3115 120.3143 120.3741 119.3862 119.9482 120.6656 -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 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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 4 4 2 2 4 4 3 3 5 5 6 6 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 11 12 13 11 12 13 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 -179.979 0.0253 0.0249 -179.9708 179.9565 -0.0256 -0.0475 179.9704 -59.3831 58.898 179.7622 120.6211 -121.0978 -0.2336 -0.0215 179.9963 179.974 -0.0081 -179.9744 0.0297 0.0082 -179.9877 -179.9933 0.003 -0.0107 179.9857 0.0107 -179.9857 -179.9934 -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 0 190.43389999999994 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.429356 0.000000 3.209213 6.244283 0.000000 2.708316 2.729945 4.030453 0.000000 1.736044 4.020016 2.744272 1.395006 0.000000 4.008585 1.727031 4.518502 1.394863 2.415994 0.000000 3.011885 3.045984 5.253670 1.499032 2.511338 2.502322 0.000000 2.725343 4.516321 1.729814 2.416118 1.394882 2.789708 3.792133 0.000000 4.525725 2.687004 3.984667 2.416085 2.789746 1.394929 3.786218 2.415906 0.000000 4.020233 3.990894 2.676910 2.789947 2.416092 2.416033 4.288960 1.394916 1.394806 0.000000 3.115341 3.613898 5.536757 2.136273 2.907754 3.129022 1.095338 4.191978 4.348402 4.774956 0.000000 2.743067 3.918809 5.351429 2.149101 2.746568 3.296852 1.095831 4.088834 4.477121 4.792666 1.784442 0.000000 4.080843 2.550248 6.166492 2.194584 3.438855 2.673222 1.091892 4.600408 4.060147 4.847047 1.764133 1.728277 0.000000 5.612724 2.836276 4.821547 3.407329 3.876706 2.164725 4.665343 3.394724 1.087061 2.144926 5.223953 5.405262 4.757365 0.000000 4.890788 4.831124 2.818746 3.877041 3.408044 3.394428 5.376006 2.165744 2.144225 1.087215 5.842188 5.861815 5.911771 2.450044 0.000000 1.4394149 0.5753015 0.4121074 -9.97375 -9.94604 -9.93151 -9.92971 -9.89988 -9.20394 -9.20219 -9.20007 -7.02957 -7.02756 -7.02570 -7.01596 -7.01494 -7.01412 -7.01341 -7.01195 -7.01114 -0.86828 -0.83649 -0.81163 -0.76841 -0.72164 -0.66955 -0.64342 -0.56655 -0.55296 -0.47837 -0.47529 -0.43161 -0.41479 -0.41328 -0.39652 -0.37320 -0.36995 -0.35526 -0.34536 -0.33681 -0.31549 -0.29409 -0.28381 -0.28290 -0.27413 -0.23771 -0.22174 -0.05969 -0.05590 -0.02710 0.01332 0.04700 0.07865 0.10364 0.11999 0.13832 0.14477 0.16033 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22403 0.97466 1.00940 1.09281 0.91714 1.79828 1.78808 1.80211 0.22705 0.22801 0.22748 0.87384 0.74239 0.91416 0.81387 0.63107 0.95258 0.74381 1.22404 0.97452 1.00948 1.08945 0.92264 1.78278 1.80383 1.80226 0.22833 0.22678 0.22746 0.67620 0.94226 0.91618 0.52416 0.94040 0.95595 0.74382 1.22403 0.97452 1.00973 1.09087 0.91918 1.78256 1.80375 1.80231 0.22840 0.22676 0.22753 0.67294 0.94194 0.91607 0.51657 0.93224 0.95759 1.17432 0.81393 0.75711 0.28819 0.90255 0.92166 0.78885 -0.36655 -0.15020 0.18239 1.17430 0.81385 0.73736 0.68886 0.91562 0.83042 0.86949 0.02351 -0.02937 0.25195 1.17432 0.81388 0.74370 0.68374 0.79364 0.96445 0.85360 -0.03458 0.14948 0.26112 1.17412 0.81431 0.72160 0.71296 0.94062 0.88294 0.93781 0.22351 0.15107 0.23726 1.17433 0.81392 0.74640 0.61451 0.80091 0.95300 0.85538 -0.04846 -0.00841 0.24584 1.17435 0.81407 0.75515 0.48814 0.92501 0.93344 0.77503 0.03441 0.08701 0.22508 1.17434 0.81408 0.75359 0.50273 0.92224 0.93164 0.78163 0.01665 0.08962 0.22457 0.50886 0.23444 0.50927 0.24280 0.51105 0.24061 0.51467 0.22300 0.51347 0.22175 1.0200 -0.5802 -0.0143 1.1735 -83.1813 -71.5869 -79.9419 2.4772 0.0337 0.0433 -4.9446 6.6498 -1.7052 2.4772 0.0337 0.0433 25.9080 -37.8609 -0.6425 12.7092 -6.1022 0.4629 8.3022 -4.7168 0.2994 0.0091 -2015.1627 -899.5436 -92.3089 45.4551 2.1218 38.7909 1.4129 -0.9783 -1.4911 -484.3844 -358.6718 -179.0137 0.7713 -0.2864 14.6153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.597949 0.000000 3.252473 6.424951 0.000000 2.786020 2.817122 4.152129 0.000000 1.814057 4.111919 2.814997 1.424155 0.000000 4.082467 1.827229 4.599420 1.418167 2.406753 0.000000 3.071855 3.179745 5.362155 1.512521 2.554296 2.581271 0.000000 2.796421 4.615708 1.810024 2.480195 1.410859 2.789558 3.861933 0.000000 4.625032 2.764556 4.088656 2.487366 2.810996 1.408518 3.885815 2.432508 0.000000 4.113332 4.088119 2.772430 2.876534 2.445116 2.431244 4.388899 1.408908 1.408664 0.000000 2.958862 3.930340 5.529542 2.165811 2.865500 3.304949 1.104818 4.203988 4.522962 4.884883 0.000000 2.952127 3.936140 5.525156 2.165671 2.862149 3.307461 1.104757 4.201341 4.524504 4.884260 1.774135 0.000000 4.169390 2.590639 6.273730 2.167076 3.467006 2.695109 1.099616 4.646500 4.101878 4.904691 1.790805 1.790885 0.000000 5.717750 2.867378 4.948487 3.468473 3.903696 2.175291 4.756010 3.427359 1.092779 2.176059 5.422386 5.424881 4.780497 0.000000 4.968357 4.943757 2.888224 3.969569 3.434426 3.428517 5.481868 2.171965 2.179396 1.093066 5.956129 5.955342 5.980828 2.518715 0.000000 1.3834963 0.5451234 0.3920068 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3069 LenP2D= 10116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.19D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.08231076589 -1649.11175723061 -0.029446464722 -1649.25853273624 -0.146775505628 -1649.25173101119 0.006801725046 -1649.27721134048 -0.025480329283 -1649.28471267423 -0.007501333755 -1649.28477823265 -0.000065558417 -1649.28478798685 -0.000009754201 -1649.28478945602 -0.000001469173 -1649.28494377714 -0.000154321121 -1649.28494404204 -0.000000264899 -1649.28494398530 0.000000056743 -1649.28494406508 -0.000000079779 -1649.28494407063 -0.000000005553 -1649.28494407083 -0.000000000197 -1649.28494407086 -0.000000000036 -1649.28494407088 -0.000000000017 -1649.28494407 17 1.644793993559e+03 -5.402760335834e+03 1.359791530955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01284459e-01 -2.28254772e-01 -5.60653429e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 6 6 6 6 6 6 6 1 1 1 1 1 -0.019261361 0.028894877 -0.000360584 0.042203292 -0.001137225 -0.000278527 -0.038866673 -0.000179609 0.000020086 0.022697268 0.020275223 0.002480751 0.005005120 -0.019101823 0.000018469 -0.031539511 -0.011436356 0.000060548 0.000515318 0.010467851 0.004653639 0.015543836 -0.006119094 -0.000164991 0.002680120 -0.012282927 -0.000142616 0.003671640 -0.008420607 -0.000006680 -0.001248661 0.006329668 -0.004440026 -0.006333592 0.005508627 -0.000198109 0.005584455 -0.007113319 -0.001652950 0.003611280 -0.003281188 0.000013975 -0.004262532 -0.002404095 -0.000002985 0.042203292 0.013219687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.29830431613 -1649.29832717726 -0.000022861136 -1649.29841607404 -0.000088896776 -1649.29841630499 -0.000000230946 -1649.29841624233 0.000000062652 -1649.29841632816 -0.000000085827 -1649.29841632967 -0.000000001514 -1649.29841632987 -0.000000000199 -1649.29841632988 -0.000000000006 -1649.29841632988 0.000000000001 -1649.29841633 10 1.644038996137e+03 -5.366401925533e+03 1.342072303215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 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 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 -100.722522 -100.720198 -100.719029 -9.993035 -9.991312 -9.987899 -9.961028 -9.943708 -9.942034 -9.909530 -9.201469 -9.199120 -9.198039 -7.027516 -7.025300 -7.023822 -7.013579 -7.012738 -7.011058 -7.010430 -7.010059 -7.009707 -0.852454 -0.812802 -0.793211 -0.760968 -0.722727 -0.673499 -0.647154 -0.568607 -0.552763 -0.475926 -0.470188 -0.426826 -0.407681 -0.406576 -0.400078 -0.373545 -0.365089 -0.354521 -0.345016 -0.334270 -0.307915 -0.295614 -0.283232 -0.282818 -0.272835 -0.242946 -0.229257 -0.070436 -0.065716 -0.061491 -0.027998 0.010621 0.063825 0.096223 0.114120 0.133265 0.138187 0.158620 0.171501 0.187947 0.198198 0.225365 0.233211 0.240590 0.257179 0.264869 0.322929 0.328764 0.332213 0.345422 0.348677 0.350607 0.362977 0.373181 0.379155 0.399219 0.405936 0.407711 0.444916 0.481959 0.504408 0.513944 0.523817 0.535220 0.584831 0.627570 0.647612 0.653418 0.669586 0.685001 0.694111 0.708860 0.738460 0.756984 0.775671 0.829481 0.864815 0.900579 0.922520 0.940967 1.013407 1.021962 1.054321 1.085201 1.113584 1.146426 1.178554 1.212712 1.281845 1.375929 5.843950 5.850531 5.865915 5.879903 5.880488 5.898362 5.905788 5.912175 5.960151 8.722849 8.840388 8.901167 22.224460 22.511949 22.535159 22.601931 22.627583 22.650613 22.756379 217.616121 217.748150 217.815132 137.016837 137.016865 137.016847 15.955430 15.955777 15.955966 15.955642 15.954824 15.954769 15.955584 21.398229 21.398231 21.398150 20.478838 20.478673 20.479146 20.497559 20.498094 20.497812 20.498159 20.497585 20.497486 1.861539 2.432999 2.677431 2.562881 1.937329 2.314841 1.599526 1.661133 1.852320 1.520193 1.396917 1.961828 1.987498 0.984839 1.463988 1.450077 1.126884 1.723599 1.608390 1.661116 2.042106 2.268663 2.114945 2.408687 2.554873 1.558631 1.929757 1.532932 1.688771 2.667431 2.853453 2.876709 1.839640 1.218718 1.283462 1.257007 1.118235 1.241703 1.023633 1.360215 1.149763 1.257495 1.355134 1.376225 1.474459 1.312797 1.441772 1.956724 2.150594 1.414273 1.733618 1.792388 1.976105 2.310067 2.433859 2.132875 1.483769 1.603139 1.967978 2.569004 2.724800 1.675274 2.109975 2.870281 3.103677 3.228175 3.171901 3.200975 2.658124 3.204944 2.671948 3.178900 2.873486 2.703326 2.816155 3.009777 3.096468 3.064026 3.080088 3.063929 3.154852 3.015301 2.539126 3.185955 2.916823 2.862956 3.502996 3.862326 2.887738 3.139531 16.519491 16.525502 16.517418 16.514866 16.575742 16.581691 16.568391 16.523560 16.510536 34.824640 34.885106 34.914091 57.408250 57.407716 57.408509 57.399150 57.395325 57.389509 57.384090 561.837981 561.980592 562.056044 1.644038996137D+03 PT695.300S 2017-04-21T11:57:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.039205 0.009482 0.029191 0.687743 -0.275992 -0.403343 -0.796193 -0.147413 -0.211674 -0.211086 0.256701 0.247923 0.248343 0.262337 0.264776 0.00000 -9.98790 -9.96103 -9.94371 -9.94203 -9.90953 -9.20147 -9.19912 -9.19804 -7.02752 -7.02530 -7.02382 -7.01358 -7.01274 -7.01106 -7.01043 -7.01006 -7.00971 -0.85245 -0.81280 -0.79321 -0.76097 -0.72273 -0.67350 -0.64715 -0.56861 -0.55276 -0.47593 -0.47019 -0.42683 -0.40768 -0.40658 -0.40008 -0.37355 -0.36509 -0.35452 -0.34502 -0.33427 -0.30791 -0.29561 -0.28323 -0.28282 -0.27284 -0.24295 -0.22926 -0.07044 -0.06572 -0.06149 -0.02800 0.01062 0.06382 0.09622 0.11412 0.13327 0.13819 0.15862 0.17150 0.18795 0.19820 0.22536 0.23321 0.24059 0.25718 0.26487 0.32293 0.32876 0.33221 0.34542 0.34868 0.35061 0.36298 0.37318 0.37915 0.39922 0.40594 0.40771 0.44492 0.48196 0.50441 0.51394 0.52382 0.53522 0.58483 0.62757 0.64761 0.65342 0.66959 0.68500 0.69411 0.70886 0.73846 0.75698 0.77567 0.82948 0.86481 0.90058 0.92252 0.94097 1.01341 1.02196 1.05432 1.08520 1.11358 1.14643 1.17855 1.21271 1.28185 1.37593 5.84395 5.85053 5.86592 5.87990 5.88049 5.89836 5.90579 5.91218 5.96015 8.72285 8.84039 8.90117 22.22446 22.51195 22.53516 22.60193 22.62758 22.65061 22.75638 217.61612 217.74815 217.81513 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 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-0.08512 -0.08089 -0.13361 0.00366 0.06997 0.06391 -0.05650 -0.06194 -0.01056 0.02796 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97490 1.00974 1.09383 0.92234 1.79763 1.78741 1.80223 0.22737 0.22841 0.22773 0.86205 0.72931 0.91263 0.82871 0.65850 0.96710 0.74384 1.22401 0.97479 1.00993 1.08934 0.93120 1.78159 1.80340 1.80244 0.22898 0.22714 0.22777 0.65375 0.93271 0.91469 0.56626 0.95994 0.97471 0.74384 1.22400 0.97482 1.00998 1.09297 0.92180 1.78105 1.80374 1.80251 0.22896 0.22699 0.22772 0.64786 0.93887 0.91605 0.54343 0.94816 0.97018 1.17440 0.81396 0.75849 0.33452 0.88432 0.91484 0.77858 -0.31338 -0.15185 0.19249 1.17444 0.81386 0.73741 0.72331 0.88908 0.80333 0.85477 0.00247 -0.03327 0.25292 1.17449 0.81389 0.74308 0.72257 0.74446 0.94798 0.84143 -0.01573 0.09054 0.26099 1.17417 0.81433 0.72231 0.72009 0.93658 0.86908 0.93530 0.22644 0.14664 0.22692 1.17444 0.81396 0.74328 0.64955 0.76782 0.93788 0.84479 -0.03809 -0.03901 0.24586 1.17438 0.81410 0.75566 0.50384 0.91646 0.92833 0.77379 0.03978 0.08550 0.22739 1.17438 0.81411 0.75447 0.52136 0.91357 0.92789 0.77625 0.01322 0.09308 0.22779 0.50465 0.24155 0.50467 0.24166 0.50723 0.24904 0.50993 0.22458 0.50956 0.22391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.002250 -0.046486 -0.002923 0.613626 -0.218326 -0.323687 -0.771839 -0.100484 -0.219236 -0.216117 0.253798 0.253671 0.243726 0.265488 0.266539 0.00000 3.86108484e-01 -2.73317910e-01 1.00222792e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9814 -0.6947 0.0255 1.2027 -84.8340 -70.9167 -80.6108 2.8853 -0.1094 -0.0438 -6.0468 7.8705 -1.8237 2.8853 -0.1094 -0.0438 24.0485 -37.4447 1.5073 13.4348 -5.7326 0.5352 8.2030 -4.3713 0.8146 -0.0910 -2128.4433 -928.6562 -94.2722 56.2728 -18.5080 50.0868 4.7965 -19.5094 5.6850 -508.7921 -379.5270 -185.9484 1.7065 -6.0446 17.8356 0 -1649.2984163 7.303E-9 8.978E-6 -4.4956476,5.8515023,-1.3558547,2.1451507,-0.0813424,-0.0325393 C01 [X(C7H5Cl3)] 0.3861085 -0.2733179 0.0100223 @ 0.000012996 0.000008245 -0.000002653 -0.000000460 -0.000008518 0.000000315 0.000009500 -0.000005914 -0.000000515 -0.000004659 0.000018167 0.000000618 0.000008928 -0.000028776 0.000010020 0.000007233 -0.000004455 -0.000005303 -0.000011852 -0.000014279 -0.000000821 -0.000000062 0.000017529 0.000000653 0.000013538 0.000005598 0.000003366 -0.000013807 -0.000005951 -0.000002173 -0.000013856 0.000009050 0.000000916 -0.000004044 0.000003652 0.000002336 -0.000012766 0.000006976 -0.000001065 0.000000834 0.000000489 -0.000003049 0.000008477 -0.000001812 -0.000002645 190.43389999999994 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000016378 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.43389999999994 0 1 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26104.inp" -scrdir="/scratch/" chk=000016378-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 000016378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (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| 0.000144 0.000048 0.009871 0.002620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.9922569505 134 296 134 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.597948 0.000000 3.252473 6.424951 0.000000 2.786020 2.817121 4.152129 0.000000 1.814056 4.111918 2.814997 1.424155 0.000000 4.082467 1.827228 4.599420 1.418167 2.406752 0.000000 3.071855 3.179745 5.362155 1.512521 2.554296 2.581272 0.000000 2.796420 4.615708 1.810024 2.480195 1.410859 2.789558 3.861933 0.000000 4.625032 2.764555 4.088655 2.487366 2.810995 1.408517 3.885815 2.432508 0.000000 4.113332 4.088118 2.772430 2.876534 2.445116 2.431244 4.388899 1.408908 1.408664 0.000000 2.958862 3.930340 5.529542 2.165811 2.865500 3.304949 1.104818 4.203988 4.522961 4.884883 0.000000 2.952128 3.936140 5.525156 2.165671 2.862149 3.307461 1.104757 4.201341 4.524504 4.884261 1.774136 0.000000 4.169390 2.590639 6.273730 2.167076 3.467005 2.695109 1.099617 4.646500 4.101878 4.904691 1.790805 1.790886 0.000000 5.717749 2.867378 4.948486 3.468473 3.903695 2.175290 4.756010 3.427358 1.092778 2.176059 5.422386 5.424881 4.780497 0.000000 4.968357 4.943757 2.888224 3.969569 3.434427 3.428517 5.481868 2.171965 2.179397 1.093066 5.956129 5.955342 5.980828 2.518715 0.000000 C7H5Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:7,9,10,4,6,8,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s1s4;s2s4;s4;s3s5;s6;s8s9;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 1.3834964 0.5451235 0.3920068 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= 3403 NPrTT= 16153 LenC2= 3069 LenP2D= 10116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.19D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.12190843319 -1649.13952949005 -0.017621056865 -1649.26757978138 -0.128050291328 -1649.26124254377 0.006337237616 -1649.28827212026 -0.027029576496 -1649.29815491943 -0.009882799165 -1649.29824593322 -0.000091013794 -1649.29826046270 -0.000014529478 -1649.29826270162 -0.000002238917 -1649.29838955290 -0.000126851284 -1649.29838977559 -0.000000222686 -1649.29838968798 0.000000087603 -1649.29838979886 -0.000000110880 -1649.29838980227 -0.000000003408 -1649.29838980244 -0.000000000166 -1649.29838980246 -0.000000000026 -1649.29838980247 -0.000000000004 -1649.29838980 17 1.644038786288e+03 -5.366401277668e+03 1.342071844627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.68D-15 2.08D-09 XBig12= 2.87D+02 1.05D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.68D-15 2.08D-09 XBig12= 4.12D+01 1.33D+00. 45 vectors produced by pass 2 Test12= 8.68D-15 2.08D-09 XBig12= 4.99D-01 1.23D-01. 45 vectors produced by pass 3 Test12= 8.68D-15 2.08D-09 XBig12= 1.08D-03 4.30D-03. 41 vectors produced by pass 4 Test12= 8.68D-15 2.08D-09 XBig12= 4.30D-07 8.80D-05. 10 vectors produced by pass 5 Test12= 8.68D-15 2.08D-09 XBig12= 6.37D-11 9.42D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 2.08D-09 XBig12= 1.11D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.180 1.227 112.761 -0.004 0.007 42.674 280.475 9.266 215.129 -0.006 0.021 61.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT387.900S 2017-04-21T11:59:42.000+02:00 -100.72255 -100.72020 -100.71904 -9.99304 -9.99131 -9.98790 -9.96103 -9.94371 -9.94204 -9.90953 -9.20149 -9.19913 -9.19804 -7.02754 -7.02531 -7.02383 -7.01360 -7.01276 -7.01106 -7.01044 -7.01007 -7.00971 -0.85246 -0.81281 -0.79322 -0.76097 -0.72273 -0.67350 -0.64716 -0.56861 -0.55277 -0.47593 -0.47019 -0.42683 -0.40768 -0.40658 -0.40008 -0.37355 -0.36509 -0.35452 -0.34502 -0.33427 -0.30792 -0.29561 -0.28323 -0.28281 -0.27284 -0.24295 -0.22926 -0.07044 -0.06572 -0.06149 -0.02800 0.01062 0.06382 0.09622 0.11412 0.13326 0.13818 0.15861 0.17149 0.18795 0.19821 0.22536 0.23320 0.24057 0.25718 0.26485 0.32293 0.32876 0.33222 0.34543 0.34868 0.35062 0.36299 0.37320 0.37917 0.39924 0.40596 0.40771 0.44492 0.48196 0.50442 0.51394 0.52381 0.53522 0.58484 0.62757 0.64764 0.65340 0.66955 0.68497 0.69412 0.70884 0.73845 0.75697 0.77564 0.82946 0.86477 0.90057 0.92253 0.94096 1.01340 1.02197 1.05432 1.08520 1.11358 1.14641 1.17856 1.21272 1.28183 1.37592 5.84393 5.85053 5.86589 5.87989 5.88049 5.89834 5.90579 5.91220 5.96014 8.72283 8.84037 8.90115 22.22446 22.51195 22.53516 22.60193 22.62758 22.65061 22.75638 217.61611 217.74814 217.81511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.002236 -0.046529 -0.002935 0.613706 -0.218329 -0.323665 -0.771905 -0.100480 -0.219296 -0.216096 0.253813 0.253689 0.243749 0.265501 0.266540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl C C C C C C C 0.002236 -0.046529 -0.002935 0.613706 -0.218329 -0.323665 -0.020653 -0.100480 0.046205 0.050444 0.00000 -4.09309394e-01 -2.37561794e-01 -2.92022500e-04 1.47180379e+02 1.22652032e+00 1.12760511e+02 -4.27175756e-03 7.17199495e-03 4.26736483e+01 -6.1242 -3.2638 0.0026 0.0030 0.0037 7.7982 90.5270 97.4094 109.8730 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 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 90.5269 97.3870 109.8552 194.4227 208.8113 239.8053 294.3326 296.0825 314.7754 372.0762 459.6932 510.0395 547.1110 550.7876 568.5035 708.7984 740.9572 801.6525 850.3538 938.4479 1011.1596 1042.1938 1046.8365 1127.2516 1171.4923 1215.9120 1350.2023 1375.3631 1400.5702 1422.0805 1466.7789 1469.2523 1555.8973 1582.3203 2997.1391 3074.2415 3126.0833 3167.6349 3186.5191 9.9057 2.6283 1.2702 28.4278 17.0036 4.1194 3.9268 6.7457 17.2520 10.0367 5.0944 3.7375 5.1060 6.0588 6.8961 5.1513 7.2266 1.3394 5.9498 1.3420 1.5382 1.4903 7.4358 1.8597 1.8379 2.2635 7.0596 4.9392 1.3026 2.1525 1.1665 1.0441 6.1932 8.7460 1.0383 1.0974 1.0980 1.0889 1.0981 0.0478 0.0147 0.0090 0.6331 0.4368 0.1396 0.2004 0.3484 1.0071 0.8187 0.6343 0.5728 0.9005 1.0829 1.3132 1.5248 2.3376 0.5072 2.5348 0.6963 0.9267 0.9537 4.8010 1.3923 1.4861 1.9717 7.5828 5.5048 1.5054 2.5647 1.4787 1.3280 8.8333 12.9017 5.4954 6.1105 6.3221 6.4375 6.5695 0.2851 0.1877 1.6737 0.0648 0.6432 6.9695 1.8639 0.0225 0.1672 3.9107 10.2772 0.0190 5.8838 22.7841 5.2140 0.1621 32.4072 45.5217 19.9112 0.0000 63.7665 5.1311 55.0971 2.9396 25.4351 1.0064 9.9673 39.3837 31.9294 40.2150 38.7710 16.5581 10.4882 2.2799 8.6743 9.7292 5.4512 0.1379 0.5793 17 17 17 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.22 0.00 0.00 0.30 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 -0.37 0.00 0.00 -0.35 -0.05 -0.12 0.18 0.05 0.12 0.18 0.00 0.00 0.03 0.00 0.00 -0.48 0.00 0.00 -0.43 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 -0.42 -0.07 -0.03 0.41 0.07 -0.03 0.00 0.00 -0.74 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.43 0.23 -0.42 -0.42 -0.23 -0.42 0.00 0.00 0.41 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.27 0.50 0.00 0.10 -0.08 0.00 0.02 -0.65 0.00 0.07 0.07 0.00 0.11 0.16 0.00 0.09 0.06 0.00 -0.06 0.02 0.00 0.10 0.13 0.00 0.09 0.08 0.00 0.07 0.15 0.00 -0.13 0.06 0.00 -0.12 0.06 0.00 -0.06 -0.10 0.00 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