Gaussian 09 GINC-KIMIK2080 CBGUSER 000012464 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.42989999999992 0 1 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17174.inp" -scrdir="/scratch/" chk=000012464.chk nprocshared=4 mem=3GB #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 000012464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 14 6 7 8 9 11 10 10 12 1.7386 1.7397 1.7307 1.4137 1.0112 1.0114 1.3949 1.395 1.395 1.3948 1.0871 1.3949 1.3949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 13 4 4 6 1 1 5 5 5 9 2 2 6 7 7 10 3 3 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 10 12 12 8 9 9 120.2288 119.6952 120.0758 121.6842 118.3121 120.0037 118.901 121.1079 119.991 120.005 120.8153 119.1797 120.3076 119.6942 119.9983 119.9913 118.9765 121.0322 122.7126 117.2768 120.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 7 7 12 12 4 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 9 11 9 11 2 10 2 10 10 12 10 12 3 9 3 9 3 8 3 8 179.9449 -0.0882 0.0907 -179.9424 -0.0307 179.9711 -179.997 0.0047 -179.9675 0.023 0.0 179.9904 -0.0191 179.9923 179.9791 -0.0095 0.0 -179.9988 -179.9906 0.0106 0.031 -179.9791 -179.9803 0.0095 179.9856 -0.0047 -0.0156 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2907 LenP2D= 9653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01510 0.01510 0.01948 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15214 0.16000 0.16008 0.16065 0.19175 0.22694 0.24589 0.25000 0.25000 0.25067 0.25380 0.27449 0.31837 0.32286 0.35144 0.35197 0.42446 0.42557 0.43665 0.45737 0.45791 0.46319 0.46477 0.46510 0.52681 RFO step: Lambda=-3.64137651D-05 EMin= 1.51008840D-02 1 2 3 0.00208332 0.00000695 0.00000000 0.00000435 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.42813 3.40849 3.41967 2.62147 1.91885 1.92176 2.69725 2.69440 2.67170 2.65453 2.06960 2.67303 2.66643 2.06765 2.09951 2.10062 2.08305 2.11190 2.11828 2.05301 2.05856 2.10515 2.11948 2.11182 2.08248 2.08889 2.09322 2.10154 2.08843 2.10559 2.09834 2.07925 2.11724 2.07790 2.08805 3.14092 -0.00066 0.00042 -3.14115 -0.00010 3.14153 3.14147 -0.00008 -3.14152 0.00005 0.00009 -3.14152 0.00006 -3.14153 -3.14157 0.00003 -0.00004 3.14158 3.14157 0.00000 0.00000 -3.14156 3.14159 0.00002 -3.14159 -0.00002 -0.00002 3.14155 0.00193 -0.00010 0.00084 -0.00005 -0.00014 0.00002 -0.00038 -0.00040 -0.00173 -0.00038 -0.00011 -0.00112 -0.00096 -0.00033 0.00057 -0.00023 -0.00034 0.00064 0.00020 -0.00084 -0.00121 0.00023 0.00099 0.00017 -0.00018 0.00001 0.00050 0.00005 -0.00055 -0.00034 0.00013 0.00022 -0.00007 -0.00051 0.00058 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00620 0.00453 0.00555 -0.00345 0.00037 0.00016 0.00109 0.00107 -0.00180 -0.00077 0.00037 -0.00094 -0.00080 0.00031 0.00108 -0.00016 -0.00092 0.00008 0.00261 -0.00269 -0.00126 -0.00090 0.00215 0.00100 -0.00154 0.00054 -0.00035 0.00124 -0.00090 -0.00021 0.00159 -0.00138 -0.00141 0.00077 0.00064 0.00005 0.00010 -0.00013 -0.00008 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00358 -0.00270 0.00016 0.00222 -0.00057 0.00004 -0.00113 -0.00108 -0.00240 0.00006 -0.00050 -0.00161 -0.00132 -0.00119 0.00318 -0.00133 -0.00185 0.00262 -0.00071 -0.00191 -0.00465 0.00179 0.00285 0.00073 -0.00045 -0.00028 0.00270 -0.00048 -0.00223 -0.00125 -0.00056 0.00181 0.00065 -0.00245 0.00181 0.00037 0.00024 -0.00017 -0.00030 -0.00002 -0.00005 0.00011 0.00008 0.00003 0.00003 -0.00010 -0.00010 -0.00006 -0.00005 -0.00003 -0.00002 0.00006 0.00002 0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00978 0.00183 0.00571 -0.00123 -0.00020 0.00020 -0.00003 -0.00001 -0.00420 -0.00072 -0.00012 -0.00255 -0.00212 -0.00088 0.00426 -0.00149 -0.00276 0.00269 0.00190 -0.00460 -0.00590 0.00089 0.00501 0.00173 -0.00199 0.00026 0.00236 0.00077 -0.00312 -0.00146 0.00103 0.00043 -0.00076 -0.00169 0.00244 0.00042 0.00034 -0.00030 -0.00038 0.00002 -0.00002 0.00010 0.00006 -0.00002 0.00000 -0.00010 -0.00008 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00002 0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00005 3.43791 3.41032 3.42537 2.62024 1.91865 1.92196 2.69722 2.69440 2.66750 2.65382 2.06948 2.67048 2.66431 2.06677 2.10377 2.09913 2.08029 2.11459 2.12018 2.04841 2.05266 2.10604 2.12449 2.11355 2.08049 2.08915 2.09557 2.10231 2.08531 2.10413 2.09937 2.07969 2.11648 2.07621 2.09049 3.14134 -0.00032 0.00012 -3.14154 -0.00009 3.14151 3.14157 -0.00002 -3.14154 0.00005 -0.00001 3.14158 0.00004 -3.14156 -3.14156 0.00003 0.00002 -3.14159 -3.14157 0.00000 -0.00001 3.14157 3.14158 -0.00002 3.14158 -0.00001 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001935 0.000500 0.008166 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.208444e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 14 6 7 8 9 11 10 10 12 1.8141 1.8037 1.8096 1.3872 1.0154 1.017 1.4273 1.4258 1.4138 1.4047 1.0952 1.4145 1.411 1.0942 -DE/DX = 0.0019|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0017|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 13 4 4 6 1 1 5 5 5 9 2 2 6 7 7 10 3 3 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 10 12 12 8 9 9 120.2933 120.3567 119.3499 121.003 121.3682 117.6288 117.9468 120.6162 121.437 120.9984 119.3171 119.6846 119.9324 120.4095 119.6581 120.6416 120.226 119.1324 121.3089 119.0549 119.6362 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006 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 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 7 7 12 4 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 9 11 9 11 2 10 2 10 10 12 10 12 3 9 3 9 3 8 3 179.9613 -0.0377 0.0242 -179.9748 -0.006 179.9962 179.9931 -0.0048 -179.9958 0.0031 0.0051 180.004 0.0035 -179.9963 -179.9986 0.0016 -0.0023 -180.001 -180.0012 0.0001 0.0002 180.0016 180.0 0.0014 180.0003 -0.0011 -0.001 -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 0 192.42989999999992 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.171291 0.000000 5.476624 3.192435 0.000000 2.994760 5.175569 5.931648 0.000000 2.704217 4.020806 4.519137 1.413734 0.000000 1.738647 2.724405 4.033004 2.452727 1.394883 0.000000 4.006810 4.529500 3.983314 2.411472 1.394961 2.416121 0.000000 2.734099 1.739742 2.747719 3.721574 2.416037 1.395041 2.789773 0.000000 4.528456 4.015213 2.674608 3.694452 2.416101 2.790008 1.394842 2.416115 0.000000 4.026924 2.715979 1.730652 4.203011 2.789686 2.416101 2.415867 1.394856 1.394883 0.000000 4.867883 5.616507 4.820446 2.640736 2.163671 3.406717 1.087125 3.876819 2.146167 3.395494 0.000000 5.615383 4.881835 2.814644 4.554359 3.394353 3.877090 2.144045 3.408189 1.087208 2.165947 2.451569 0.000000 4.003462 6.077266 6.470419 1.011204 2.112020 3.361244 2.608609 4.525482 3.998276 4.777306 2.400971 4.679575 0.000000 2.557296 5.260765 6.521160 1.011379 2.106693 2.665307 3.327996 4.050657 4.514291 4.800378 3.648892 5.446948 1.752276 0.000000 1.2354646 0.7043199 0.4485871 -9.97319 -9.97243 -9.96539 -9.92463 -9.91929 -9.20635 -9.19711 -9.19060 -7.03189 -7.02303 -7.01799 -7.01784 -7.01631 -7.00900 -7.00801 -7.00231 -7.00179 -0.87758 -0.84488 -0.81872 -0.79215 -0.76417 -0.68089 -0.66580 -0.57642 -0.56409 -0.50141 -0.49164 -0.44979 -0.43515 -0.41791 -0.40983 -0.39924 -0.36632 -0.35248 -0.34073 -0.32048 -0.29866 -0.29679 -0.28404 -0.26426 -0.25957 -0.22761 -0.18773 -0.05486 -0.03908 -0.03449 0.03025 0.04600 0.06307 0.09373 0.10286 0.12637 0.15270 0.16704 0.20371 0.20860 0.24708 0.25471 0.25764 0.32303 0.32943 0.33420 0.34723 0.34976 0.35789 0.37227 0.38585 0.38798 0.39447 0.40336 0.41573 0.43862 0.45449 0.50013 0.50423 0.51561 0.52042 0.53628 0.60284 0.62380 0.64477 0.65078 0.65832 0.67934 0.69702 0.72724 0.72933 0.74328 0.76265 0.81756 0.85677 0.89537 0.91219 0.93032 0.98048 1.01409 1.04344 1.08548 1.13065 1.14409 1.19583 1.22322 1.36986 1.44082 5.83807 5.83972 5.86881 5.87151 5.89231 5.89659 5.90422 5.91784 5.97946 8.71475 8.89559 8.96673 22.21717 22.54179 22.54939 22.63696 22.67132 22.78681 31.48136 217.61200 217.81948 217.89249 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 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22403 0.97458 1.00964 1.08980 0.92283 1.79703 1.78881 1.80266 0.22734 0.22792 0.22750 0.85561 0.75182 0.92066 0.80693 0.64739 0.96085 0.74383 1.22402 0.97469 1.00955 1.09347 0.91529 1.79905 1.78694 1.80229 0.22711 0.22816 0.22750 0.88242 0.72757 0.91610 0.83198 0.60797 0.95448 0.74382 1.22404 0.97444 1.00984 1.08978 0.91874 1.78226 1.80382 1.80262 0.22847 0.22680 0.22758 0.66875 0.94233 0.91935 0.51479 0.93487 0.96444 1.15903 0.83143 0.80949 0.75848 0.93588 0.99021 1.22721 0.19634 0.22363 0.57384 1.17437 0.81403 0.76896 0.25287 0.83723 0.94289 0.80593 -0.05271 -0.37340 0.16922 1.17421 0.81398 0.73144 0.66665 0.89562 0.82750 0.91565 0.05426 -0.01727 0.26517 1.17427 0.81415 0.74758 0.51661 0.92244 0.92019 0.81611 0.14661 0.10593 0.25820 1.17431 0.81391 0.73907 0.63965 0.90902 0.83145 0.86771 -0.09162 -0.06329 0.23837 1.17436 0.81408 0.75471 0.49241 0.92927 0.92884 0.77228 0.02493 0.07652 0.22502 1.17427 0.81400 0.73970 0.61981 0.79463 0.94294 0.88747 -0.05560 0.00112 0.25176 0.51666 0.24653 0.51454 0.22724 0.49622 0.18994 0.49153 0.19361 3.4871 -2.6660 0.0036 4.3895 -71.0909 -73.1374 -81.3225 -2.7219 0.0118 -0.0033 4.0927 2.0462 -6.1389 -2.7219 0.0118 -0.0033 100.4854 -90.8855 0.0078 24.4124 -33.5820 0.0422 13.6471 -20.2066 0.0079 -0.0098 -1547.9276 -1045.6120 -87.3191 -64.8044 0.1163 -51.2405 -0.0109 -0.0144 -0.0015 -427.5433 -315.5090 -209.5782 -0.0321 0.0001 -9.1547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.237693 0.000000 5.618570 3.267876 0.000000 3.020469 5.238033 6.054665 0.000000 2.784800 4.133565 4.667461 1.387223 0.000000 1.814086 2.792310 4.126565 2.449773 1.427324 0.000000 4.104707 4.630164 4.101392 2.452858 1.425818 2.440847 0.000000 2.811073 1.803693 2.817061 3.745344 2.478117 1.413802 2.826492 0.000000 4.625772 4.109924 2.783118 3.734969 2.463576 2.811826 1.404719 2.442479 0.000000 4.124737 2.799463 1.809610 4.245410 2.858193 2.445158 2.446344 1.414508 1.411016 0.000000 4.966594 5.725329 4.949913 2.693964 2.182103 3.436766 1.095186 3.921643 2.167119 3.434820 0.000000 5.719922 4.965379 2.891131 4.621641 3.454516 3.905952 2.172066 3.429479 1.094152 2.165949 2.497899 0.000000 4.029953 6.157696 6.621404 1.015412 2.092015 3.369265 2.663489 4.565655 4.059868 4.839583 2.472105 4.776095 0.000000 2.549997 5.300732 6.630694 1.016953 2.093922 2.658957 3.372856 4.065793 4.553856 4.837719 3.707005 5.511130 1.754287 0.000000 1.1862920 0.6723116 0.4291167 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2893 LenP2D= 9554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.13903063716 -1665.14890751426 -0.009876877108 -1665.28393544650 -0.135027932240 -1665.27282704081 0.011108405697 -1665.31508792608 -0.042260885268 -1665.32154774236 -0.006459816289 -1665.32174407811 -0.000196335741 -1665.32175674707 -0.000012668965 -1665.32176128958 -0.000004542506 -1665.32191851269 -0.000157223115 -1665.32191872176 -0.000000209065 -1665.32191855691 0.000000164850 -1665.32191880811 -0.000000251208 -1665.32191881260 -0.000000004489 -1665.32191881290 -0.000000000296 -1665.32191881293 -0.000000000028 -1665.32191881292 0.000000000006 -1665.32191881 17 1.660700423690e+03 -5.465475412793e+03 1.378599804496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37191890e+00 -1.04889868e+00 1.42415341e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 7 6 6 6 6 6 6 1 1 1 1 0.019558331 0.029389203 -0.000002188 -0.014268909 0.027840825 -0.000005214 -0.039839591 0.002820935 -0.000002689 -0.018372185 0.006553613 0.000035369 0.049181343 -0.011939894 -0.000058651 -0.012891899 -0.009600835 0.000016219 -0.013306010 -0.013387129 0.000010530 0.001893678 -0.007780015 0.000007526 0.007646612 -0.009903133 0.000005321 0.015935773 -0.009141658 0.000001359 0.003951750 -0.003363407 0.000003108 -0.004917714 -0.001934010 -0.000004870 0.001385208 -0.002370688 -0.000000743 0.004043612 0.002816194 -0.000005077 0.049181343 0.013819816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.33237985043 -1665.33268669699 -0.000306846553 -1665.33256400209 0.000122694897 -1665.33276013673 -0.000196134639 -1665.33276460226 -0.000004465531 -1665.33293033949 -0.000165737226 -1665.33293046094 -0.000000121457 -1665.33293031211 0.000000148833 -1665.33293060055 -0.000000288444 -1665.33293061733 -0.000000016776 -1665.33293061759 -0.000000000261 -1665.33293061761 -0.000000000024 -1665.33293061763 -0.000000000021 -1665.33293061761 0.000000000023 -1665.33293062 14 1.660046576289e+03 -5.432368423340e+03 1.362469836628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 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 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 -100.724462 -100.715653 -100.709364 -14.029330 -9.989598 -9.984255 -9.982191 -9.975263 -9.933732 -9.928696 -9.203411 -9.194532 -9.188307 -7.029296 -7.020942 -7.015205 -7.015147 -7.014501 -7.006464 -7.005589 -7.000096 -6.999751 -0.874766 -0.835068 -0.800099 -0.776786 -0.757689 -0.680893 -0.668279 -0.576214 -0.564631 -0.504355 -0.493448 -0.445869 -0.432671 -0.414652 -0.404910 -0.390486 -0.365576 -0.348776 -0.334950 -0.315351 -0.297332 -0.291417 -0.282406 -0.264085 -0.262342 -0.230902 -0.192234 -0.067239 -0.061033 -0.042070 -0.001799 0.014082 0.052409 0.081310 0.096606 0.119296 0.144045 0.161970 0.201899 0.206864 0.241119 0.249328 0.257282 0.322556 0.326833 0.330000 0.342532 0.349921 0.356001 0.365492 0.374191 0.385355 0.386005 0.399551 0.410892 0.430882 0.442363 0.494998 0.502920 0.512496 0.514299 0.528733 0.585138 0.621742 0.633808 0.651088 0.655646 0.670229 0.694776 0.725356 0.730862 0.736189 0.759701 0.811600 0.852722 0.885412 0.902884 0.913414 0.965662 0.996701 1.025702 1.075547 1.120495 1.148382 1.182952 1.216566 1.360975 1.428010 5.836813 5.840123 5.869099 5.872717 5.892066 5.898513 5.904842 5.918135 5.979815 8.682314 8.852344 8.932545 22.211805 22.529688 22.537974 22.615021 22.650717 22.754493 31.472827 217.569921 217.763072 217.848123 137.016863 137.016848 137.016882 22.046782 15.956059 15.957227 15.955506 15.956199 15.955224 15.955168 21.398224 21.398308 21.398209 20.479089 20.478430 20.497352 20.498098 20.478645 20.497899 20.498528 20.497954 20.497968 1.840804 2.086258 2.598262 2.849468 2.263752 2.127564 2.136887 1.664241 1.852599 1.395257 1.541939 1.894309 1.595859 1.890867 1.783315 1.115663 1.973206 1.714839 1.502133 1.769334 2.294645 2.296629 2.367034 1.858354 2.611714 1.815688 1.731207 2.714140 1.594723 1.746238 2.767180 2.992775 1.452754 1.943554 1.337712 1.278629 1.466347 1.494725 1.310097 1.091180 1.372131 1.449868 1.292691 1.398755 1.499887 1.805347 2.072423 2.172466 1.689529 2.256458 1.945133 1.555386 2.224348 1.565557 2.193503 2.185894 2.276877 2.000498 2.637290 2.633734 1.722472 2.721383 2.751613 3.075199 2.907366 3.159345 3.019365 3.051442 3.200160 3.180016 2.664036 2.822311 2.706637 2.891389 3.117854 3.092298 2.907136 3.101119 2.998201 3.238831 3.000268 3.327362 2.747532 3.112969 3.409994 3.945556 3.105730 3.581444 16.524562 16.519889 16.516311 16.566398 16.514156 16.561314 16.547777 16.587950 16.505908 34.802213 34.893158 34.924843 57.410151 57.409092 57.406918 57.392224 57.395957 57.382492 80.071083 561.782327 561.994340 562.086255 1.660046576289D+03 PT252.800S 2017-04-22T09:35:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H 0.020777 0.047582 0.023265 -0.705546 0.660596 -0.327219 -0.422097 -0.058588 -0.192421 -0.170081 0.236811 0.258223 0.313836 0.314861 0.00000 -9.98425 -9.98219 -9.97526 -9.93373 -9.92870 -9.20341 -9.19453 -9.18831 -7.02930 -7.02094 -7.01520 -7.01515 -7.01450 -7.00646 -7.00559 -7.00010 -6.99975 -0.87477 -0.83507 -0.80010 -0.77679 -0.75769 -0.68089 -0.66828 -0.57621 -0.56463 -0.50435 -0.49345 -0.44587 -0.43267 -0.41465 -0.40491 -0.39049 -0.36558 -0.34878 -0.33495 -0.31535 -0.29733 -0.29142 -0.28241 -0.26409 -0.26234 -0.23090 -0.19223 -0.06724 -0.06103 -0.04207 -0.00180 0.01408 0.05241 0.08131 0.09661 0.11930 0.14405 0.16197 0.20190 0.20686 0.24112 0.24933 0.25728 0.32256 0.32683 0.33000 0.34253 0.34992 0.35600 0.36549 0.37419 0.38535 0.38601 0.39955 0.41089 0.43088 0.44236 0.49500 0.50292 0.51250 0.51430 0.52873 0.58514 0.62174 0.63381 0.65109 0.65565 0.67023 0.69478 0.72536 0.73086 0.73619 0.75970 0.81160 0.85272 0.88541 0.90288 0.91341 0.96566 0.99670 1.02570 1.07555 1.12049 1.14838 1.18295 1.21657 1.36097 1.42801 5.83681 5.84012 5.86910 5.87272 5.89207 5.89851 5.90484 5.91813 5.97981 8.68231 8.85234 8.93254 22.21181 22.52969 22.53797 22.61502 22.65072 22.75449 31.47283 217.56992 217.76307 217.84812 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 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0.00059 0.04394 -0.16561 -0.09272 0.03907 0.00104 0.17137 0.69707 0.00033 -0.00002 0.80996 -0.89569 0.74664 -1.91355 0.32887 -1.06790 -0.90324 0.47992 0.20825 -1.35519 -0.91265 0.29779 0.08850 0.08252 0.08640 -0.00656 -0.31079 -0.69168 0.08059 -0.00003 0.00005 -0.06081 0.00003 0.07933 -0.09819 0.01455 -0.14660 -0.17585 0.09571 0.02263 -0.02780 0.02408 0.00576 0.01396 0.01436 -0.00557 -0.02068 -0.03563 0.01992 0.00429 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97480 1.00993 1.09055 0.92760 1.79659 1.78800 1.80278 0.22764 0.22835 0.22772 0.84664 0.73670 0.91953 0.82569 0.67368 0.97376 0.74385 1.22400 0.97494 1.00971 1.09569 0.91672 1.79902 1.78570 1.80247 0.22733 0.22856 0.22765 0.87936 0.70767 0.91639 0.85081 0.62366 0.96473 0.74384 1.22401 0.97472 1.01009 1.09152 0.92197 1.78093 1.80369 1.80279 0.22899 0.22705 0.22777 0.64608 0.93767 0.91899 0.54535 0.95115 0.97669 1.15901 0.83142 0.81092 0.75355 0.94468 0.99414 1.22085 0.18419 0.23297 0.55732 1.17440 0.81409 0.76876 0.27192 0.84258 0.92797 0.79752 -0.04834 -0.35580 0.17567 1.17435 0.81401 0.72949 0.70543 0.87340 0.79023 0.90674 0.04930 -0.01985 0.27029 1.17431 0.81420 0.74658 0.52481 0.91038 0.90824 0.81827 0.13774 0.10542 0.26568 1.17442 0.81395 0.73767 0.67464 0.89124 0.80779 0.85420 -0.09318 -0.06031 0.24071 1.17439 0.81412 0.75542 0.50446 0.92145 0.92359 0.76951 0.01291 0.08074 0.22814 1.17439 0.81404 0.73586 0.65934 0.75908 0.92540 0.87904 -0.04119 -0.02595 0.25481 0.51273 0.25514 0.51051 0.23455 0.49382 0.18971 0.48680 0.18987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H -0.017817 0.021756 -0.013284 -0.689052 0.631216 -0.293389 -0.405602 -0.041140 -0.184734 -0.134814 0.232127 0.254939 0.316467 0.323326 0.00000 1.55711288e+00 -1.18212252e+00 7.45634252e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9578 -3.0047 0.0019 4.9691 -70.5139 -73.5220 -81.8763 -3.1313 0.0064 -0.0024 4.7902 1.7821 -6.5722 -3.1313 0.0064 -0.0024 109.0753 -95.1224 -0.0035 24.9214 -35.9706 0.0216 14.8800 -21.4883 0.0035 -0.0064 -1610.0422 -1089.7748 -88.4188 -71.2531 0.0606 -53.3430 0.0068 -0.0156 0.0186 -446.9416 -329.4966 -218.5241 -0.0171 0.0052 -9.9598 0 -1665.3329306 3.378E-9 0.001036 3.5613611,1.3249259,-4.886287,-2.3280109,0.0047691,-0.0017969 C01 [X(C6H4Cl3N1)] 1.5571129 -1.1821225 0.0007456 @ 0.001400912 0.001399560 -0.000001131 -0.000066384 -0.000152235 0.000000333 -0.000841969 -0.000117371 -0.000000438 -0.000471389 -0.000805999 0.000011848 0.001284144 0.000857683 0.000004466 -0.004156148 -0.003013152 -0.000001961 -0.000621185 0.000720794 -0.000003303 0.000837905 0.000059824 -0.000001147 -0.000846208 0.000041844 0.000002001 0.002828840 0.000277046 0.000000608 0.000030323 0.000143827 -0.000001490 0.000214445 0.000258092 -0.000000244 0.000348256 0.000345885 -0.000005374 0.000058458 -0.000015798 -0.000004169 192.42989999999992 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000012464 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.42989999999992 0 1 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23149.inp" -scrdir="/scratch/" chk=000012464-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 000012464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 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 (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| 0.004182 0.001036 0.007358 0.002530 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.006140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.5190659122 132 292 132 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.237693 0.000000 5.618571 3.267876 0.000000 3.020469 5.238033 6.054665 0.000000 2.784800 4.133565 4.667462 1.387223 0.000000 1.814086 2.792311 4.126565 2.449773 1.427324 0.000000 4.104707 4.630164 4.101393 2.452857 1.425817 2.440846 0.000000 2.811073 1.803693 2.817062 3.745344 2.478117 1.413802 2.826492 0.000000 4.625772 4.109924 2.783118 3.734970 2.463576 2.811825 1.404720 2.442478 0.000000 4.124737 2.799463 1.809610 4.245410 2.858193 2.445158 2.446345 1.414508 1.411016 0.000000 4.966594 5.725329 4.949912 2.693965 2.182103 3.436766 1.095185 3.921643 2.167119 3.434819 0.000000 5.719922 4.965378 2.891130 4.621641 3.454516 3.905952 2.172066 3.429479 1.094152 2.165949 2.497899 0.000000 4.029953 6.157696 6.621405 1.015412 2.092014 3.369265 2.663489 4.565654 4.059869 4.839583 2.472106 4.776095 0.000000 2.549997 5.300733 6.630695 1.016953 2.093922 2.658957 3.372856 4.065793 4.553857 4.837719 3.707006 5.511131 1.754287 0.000000 C6H4Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s7;s3s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 1.1862921 0.6723115 0.4291167 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= 3240 NPrTT= 15444 LenC2= 2893 LenP2D= 9554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1665.16851699089 -1665.16884124993 -0.000324259034 -1665.29343188258 -0.124590632650 -1665.27684432370 0.016587558875 -1665.32375029111 -0.046905967403 -1665.33258503908 -0.008834747975 -1665.33285772357 -0.000272684489 -1665.33287294116 -0.000015217590 -1665.33288084602 -0.000007904860 -1665.33293684583 -0.000055999812 -1665.33293687901 -0.000000033180 -1665.33293678132 0.000000097692 -1665.33293712122 -0.000000339902 -1665.33293713603 -0.000000014804 -1665.33293713675 -0.000000000726 -1665.33293713678 -0.000000000028 -1665.33293713679 -0.000000000010 -1665.33293714 17 1.660046596487e+03 -5.432368298517e+03 1.362469698981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711777. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.04D-15 2.22D-09 XBig12= 3.24D+02 1.29D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 5.44D+01 1.34D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 5.43D-01 1.22D-01. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 7.09D-04 4.11D-03. 39 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 2.64D-07 6.34D-05. 11 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 2.56D-11 6.81D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 6.38D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.341 -4.466 117.767 -0.001 0.004 37.166 279.248 -9.782 233.007 0.001 0.009 51.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.700S 2017-04-22T09:36:58.000+02:00 -100.72444 -100.71566 -100.70937 -14.02934 -9.98960 -9.98426 -9.98220 -9.97526 -9.93374 -9.92870 -9.20339 -9.19454 -9.18831 -7.02927 -7.02095 -7.01518 -7.01513 -7.01451 -7.00647 -7.00560 -7.00010 -6.99976 -0.87477 -0.83507 -0.80010 -0.77679 -0.75769 -0.68090 -0.66828 -0.57622 -0.56463 -0.50436 -0.49345 -0.44587 -0.43267 -0.41466 -0.40491 -0.39049 -0.36558 -0.34878 -0.33495 -0.31535 -0.29733 -0.29142 -0.28240 -0.26409 -0.26235 -0.23091 -0.19224 -0.06724 -0.06104 -0.04207 -0.00180 0.01408 0.05241 0.08131 0.09661 0.11929 0.14404 0.16196 0.20190 0.20691 0.24110 0.24934 0.25719 0.32255 0.32685 0.32999 0.34252 0.34991 0.35602 0.36549 0.37420 0.38536 0.38602 0.39953 0.41090 0.43087 0.44236 0.49502 0.50295 0.51248 0.51430 0.52876 0.58516 0.62170 0.63381 0.65109 0.65561 0.67023 0.69476 0.72537 0.73086 0.73628 0.75972 0.81161 0.85270 0.88539 0.90286 0.91343 0.96573 0.99670 1.02571 1.07551 1.12050 1.14843 1.18292 1.21662 1.36098 1.42798 5.83679 5.84014 5.86912 5.87270 5.89206 5.89853 5.90488 5.91812 5.97981 8.68231 8.85235 8.93256 22.21180 22.52968 22.53797 22.61502 22.65071 22.75449 31.47282 217.56992 217.76308 217.84812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N C C C C C C H H H H -0.017818 0.021749 -0.013383 -0.689003 0.631124 -0.293407 -0.405611 -0.041053 -0.184776 -0.134741 0.232157 0.254950 0.316478 0.323333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C C C C C -0.017818 0.021749 -0.013383 -0.049192 0.631124 -0.293407 -0.173453 -0.041053 0.070174 -0.134741 0.00000 -1.35926093e+00 1.40513018e+00 7.45018357e-04 1.41340682e+02 -4.46638801e+00 1.17767461e+02 -1.36172153e-03 4.45691564e-03 3.71662749e+01 0.0024 0.0025 0.0037 5.0564 5.3530 11.6565 80.5908 116.0750 191.0097 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 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 80.5876 116.0686 191.0082 203.7644 223.2495 282.7050 305.0991 327.6444 393.1788 399.3801 458.3360 464.6561 490.8800 496.9169 577.1238 656.9734 714.0821 735.6424 798.9244 887.1449 927.6115 1012.1087 1074.4977 1147.3938 1169.1943 1325.7813 1360.2904 1388.9260 1467.7014 1551.2186 1603.9658 1636.7464 3142.6493 3169.5419 3555.6406 3702.1868 23.9446 5.6041 26.7819 30.6055 6.0738 4.9867 4.8706 26.9335 9.4418 1.1752 1.1368 10.0646 4.1009 3.6022 4.8906 8.2018 4.6115 9.7450 1.5695 5.9505 1.3451 2.8389 2.3013 1.6290 1.6875 2.3785 5.4006 5.6489 4.2345 7.4719 3.0650 1.4881 1.0887 1.0965 1.0453 1.1040 0.0916 0.0445 0.5757 0.7487 0.1784 0.2348 0.2671 1.7035 0.8600 0.1104 0.1407 1.2803 0.5822 0.5241 0.9597 2.0857 1.3854 3.1072 0.5902 2.7593 0.6819 1.7134 1.5655 1.2636 1.3592 2.4632 5.8878 6.4206 5.3744 10.5932 4.6459 2.3488 6.3353 6.4904 7.7862 8.9150 0.0602 0.8496 0.0057 0.1064 10.2984 3.5637 7.4460 0.4632 4.2017 111.2146 187.2983 8.7115 7.5225 0.1557 1.6308 25.7321 0.0436 48.4689 61.4524 24.4828 0.1455 2.7431 32.5382 24.4189 5.4645 11.3642 35.1233 7.2156 194.6401 4.7359 13.6164 284.9838 8.5290 4.1779 89.7929 37.6692 17 17 17 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.50 0.00 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0.00 0.00 0.54 0.00 0.00 0.39 0.00 0.00 0.37 0.00 0.00 -0.05 -0.01 0.19 0.00 -0.05 0.01 0.00 0.06 -0.07 0.00 -0.07 -0.38 0.00 -0.01 -0.04 0.00 0.10 0.03 0.00 -0.07 0.01 0.00 0.08 0.04 0.00 -0.04 0.05 0.00 0.05 0.07 0.00 -0.10 0.01 0.00 -0.09 0.09 0.00 -0.36 -0.49 0.00 0.16 -0.59 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 0.33 0.00 0.00 -0.39 0.00 0.00 0.30 0.00 0.00 0.61 0.00 0.00 0.22 -0.34 -0.30 0.00 -0.16 0.42 0.00 0.53 -0.07 0.00 -0.10 -0.01 0.00 -0.12 -0.12 0.00 -0.15 -0.11 0.00 0.01 -0.18 0.00 -0.03 0.21 0.00 0.09 0.00 0.00 0.24 0.06 0.00 -0.01 -0.19 0.00 -0.09 0.16 0.00 -0.04 0.01 0.00 -0.14 0.02 0.00 0.13 0.11 0.00 0.10 -0.13 0.00 0.23 -0.05 0.00 -0.35 0.21 0.00 -0.32 0.08 0.00 -0.09 0.12 0.00 -0.21 -0.05 0.00 -0.05 -0.03 0.00 -0.19 -0.13 0.00 0.03 -0.09 0.00 -0.05 0.01 0.00 -0.26 -0.06 0.00 -0.22 0.26 0.00 -0.46 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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