Gaussian 09 GINC-KIMIK2063 CBGUSER 000035397 EM64L-G09RevD.01 5-May-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:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23317.inp" -scrdir="/scratch/" chk=000035397.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 000035397 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 5 6 6 7 8 9 9 9 7 8 10 5 6 9 8 11 7 12 10 10 13 14 15 1.7304 1.7305 1.7383 1.3948 1.395 1.4914 1.3948 1.0879 1.3949 1.0878 1.395 1.395 1.0954 1.0953 1.0945 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 4 4 8 4 4 7 1 1 6 2 2 5 4 4 4 13 13 14 3 3 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 9 9 8 11 11 7 12 12 6 10 10 5 10 10 13 14 15 14 15 15 7 8 8 120.0048 119.9971 119.998 119.9935 119.6718 120.3345 120.0016 119.6718 120.3265 117.3843 122.6206 119.9951 117.3717 122.6175 120.0108 111.1605 111.1715 110.0641 106.9552 108.6914 108.6956 120.0041 120.0017 119.9942 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 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 12 12 1 1 6 6 2 2 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 8 11 8 11 7 12 7 12 13 14 15 13 14 15 2 10 2 10 1 10 1 10 3 8 3 8 3 7 3 7 0.0 179.8909 180.0 -0.1091 0.0 -179.8788 180.0 0.1212 -149.4849 -30.4552 90.0362 30.5151 149.5448 -89.9638 179.9963 0.0 0.1061 -179.8902 -179.9963 0.0 -0.1183 179.878 -0.0077 179.9961 179.9962 0.0 0.0077 -179.9961 -179.9962 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= 3058 LenP2D= 10103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.88D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01636 0.02150 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.07134 0.07296 0.15865 0.16000 0.16000 0.16037 0.16207 0.18597 0.23482 0.23882 0.24995 0.25000 0.25000 0.25228 0.27292 0.32464 0.32478 0.34049 0.34201 0.34264 0.34496 0.35062 0.35331 0.42411 0.42728 0.46466 0.46478 0.46595 0.51421 RFO step: Lambda=-3.72146704D-05 EMin= 8.79708774D-03 1 2 3 0.00185882 0.00000401 0.00000000 0.00000357 0.00000205 0.00000205 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 3.41146 3.41151 3.40597 2.67674 2.67674 2.86886 2.66334 2.06910 2.66333 2.06910 2.67545 2.67543 2.08657 2.08656 2.09218 2.06954 2.10675 2.10672 2.10470 2.10065 2.07784 2.10472 2.10064 2.07783 2.06709 2.10390 2.11219 2.06707 2.10389 2.11221 1.94451 1.94452 1.93661 1.88587 1.87458 1.87460 2.11008 2.11010 2.06299 0.00673 -3.13680 -3.11506 0.02460 -0.00672 3.13678 3.11507 -0.02461 -2.63411 -0.52658 1.56126 0.52771 2.63524 -1.56010 -3.14110 -0.00452 0.00240 3.13898 3.14108 0.00451 -0.00240 -3.13897 0.00013 -3.13856 3.13659 -0.00210 -0.00011 3.13858 -3.13658 0.00211 0.00200 0.00199 -0.00055 -0.00035 -0.00034 -0.00040 -0.00089 -0.00037 -0.00089 -0.00038 -0.00114 -0.00114 -0.00040 -0.00040 -0.00022 -0.00011 0.00005 0.00006 -0.00040 0.00016 0.00024 -0.00041 0.00016 0.00024 -0.00069 -0.00022 0.00091 -0.00069 -0.00022 0.00091 0.00012 0.00012 -0.00023 -0.00003 0.00001 0.00001 0.00045 0.00045 -0.00090 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00008 0.00002 -0.00008 0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00811 0.00808 0.00516 0.00047 0.00047 -0.00143 -0.00197 0.00049 -0.00197 0.00049 -0.00094 -0.00093 0.00043 0.00043 0.00074 0.00013 -0.00008 -0.00007 -0.00118 0.00235 -0.00118 -0.00118 0.00235 -0.00117 -0.00002 -0.00233 0.00234 -0.00001 -0.00232 0.00233 -0.00092 -0.00092 -0.00070 0.00326 -0.00028 -0.00029 0.00122 0.00122 -0.00245 0.00074 0.00100 0.00286 0.00313 -0.00074 -0.00103 -0.00286 -0.00315 -0.00253 0.00037 -0.00109 -0.00036 0.00254 0.00108 -0.00004 -0.00040 -0.00031 -0.00067 0.00004 0.00040 0.00034 0.00070 0.00007 0.00031 -0.00030 -0.00005 -0.00007 -0.00031 0.00030 0.00005 0.00270 0.00268 -0.00484 -0.00067 -0.00067 0.00041 -0.00035 -0.00155 -0.00034 -0.00155 -0.00183 -0.00183 -0.00158 -0.00159 -0.00109 -0.00050 0.00028 0.00028 -0.00080 -0.00111 0.00192 -0.00081 -0.00111 0.00192 -0.00305 0.00041 0.00264 -0.00304 0.00041 0.00264 0.00196 0.00196 -0.00135 -0.00185 -0.00045 -0.00045 0.00159 0.00158 -0.00316 -0.00044 0.00090 -0.00344 -0.00209 0.00044 -0.00088 0.00344 0.00212 0.00135 0.00170 0.00153 -0.00170 -0.00135 -0.00152 -0.00041 0.00089 -0.00174 -0.00044 0.00044 -0.00088 0.00173 0.00042 0.00054 -0.00005 0.00187 0.00128 -0.00055 0.00003 -0.00187 -0.00129 0.01081 0.01076 0.00032 -0.00021 -0.00020 -0.00103 -0.00232 -0.00106 -0.00232 -0.00107 -0.00276 -0.00276 -0.00115 -0.00115 -0.00035 -0.00038 0.00019 0.00021 -0.00198 0.00124 0.00074 -0.00199 0.00125 0.00075 -0.00306 -0.00192 0.00499 -0.00306 -0.00192 0.00498 0.00104 0.00103 -0.00206 0.00142 -0.00073 -0.00074 0.00281 0.00280 -0.00561 0.00029 0.00191 -0.00058 0.00104 -0.00030 -0.00191 0.00057 -0.00104 -0.00118 0.00207 0.00044 -0.00206 0.00118 -0.00044 -0.00045 0.00048 -0.00205 -0.00111 0.00048 -0.00047 0.00206 0.00112 0.00060 0.00026 0.00157 0.00123 -0.00062 -0.00028 -0.00157 -0.00123 3.42226 3.42228 3.40629 2.67653 2.67654 2.86784 2.66103 2.06804 2.66102 2.06804 2.67268 2.67267 2.08542 2.08541 2.09183 2.06916 2.10694 2.10693 2.10272 2.10189 2.07858 2.10272 2.10188 2.07858 2.06402 2.10198 2.11718 2.06402 2.10198 2.11718 1.94555 1.94555 1.93455 1.88729 1.87385 1.87386 2.11289 2.11290 2.05738 0.00702 -3.13489 -3.11564 0.02564 -0.00702 3.13487 3.11564 -0.02565 -2.63528 -0.52451 1.56170 0.52565 2.63642 -1.56055 -3.14155 -0.00404 0.00035 3.13787 3.14155 0.00404 -0.00034 -3.13785 0.00073 -3.13830 3.13816 -0.00087 -0.00073 3.13830 -3.13816 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002000 0.000512 0.006228 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.990930e-05 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 5 6 6 7 8 9 9 9 7 8 10 5 6 9 8 11 7 12 10 10 13 14 15 1.8053 1.8053 1.8024 1.4165 1.4165 1.5181 1.4094 1.0949 1.4094 1.0949 1.4158 1.4158 1.1042 1.1042 1.1071 -DE/DX = 0.002|-DE/DX = 0.002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002 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 4 4 8 4 4 7 1 1 6 2 2 5 4 4 4 13 13 14 3 3 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 9 9 8 11 11 7 12 12 6 10 10 5 10 10 13 14 15 14 15 15 7 8 8 118.5759 120.7079 120.7063 120.5904 120.3581 119.0514 120.5914 120.3577 119.0508 118.4353 120.5444 121.0197 118.4345 120.5442 121.0206 111.4125 111.4128 110.9596 108.0526 107.4056 107.4065 120.899 120.9001 118.2007 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0009 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 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 12 12 1 1 6 6 2 2 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 8 11 8 11 7 12 7 12 13 14 15 13 14 15 2 10 2 10 1 10 1 10 3 8 3 8 3 7 3 0.3855 -179.7251 -178.4798 1.4095 -0.3852 179.7243 178.4802 -1.4103 -150.9231 -30.1708 89.4537 30.2358 150.9881 -89.3874 -179.9716 -0.259 0.1377 179.8502 179.9704 0.2583 -0.1377 -179.8498 0.0072 -179.8263 179.7132 -0.1203 -0.0064 179.8271 -179.7129 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.489300 0.000000 3.197392 3.197304 0.000000 3.984296 3.984053 4.528100 0.000000 4.519210 2.675720 4.016666 1.394845 0.000000 2.675866 4.519056 4.016676 1.394959 2.416100 0.000000 1.730359 4.032052 2.718982 2.416108 2.789967 1.394900 0.000000 4.031956 1.730484 2.718941 2.415825 1.394800 2.789691 2.416100 0.000000 5.168521 5.168258 6.019500 1.491400 2.499992 2.500100 3.781915 3.781664 0.000000 2.746374 2.746438 1.738300 2.789800 2.416145 2.416048 1.394982 1.394972 4.281200 0.000000 5.606853 2.804302 4.877962 2.152075 1.087882 3.399767 3.877835 2.159086 2.701318 3.404264 0.000000 2.804446 5.606633 4.877950 2.152124 3.399688 1.087817 2.159036 3.877493 2.701425 3.404100 4.294000 0.000000 5.152299 6.017054 6.495750 2.145604 3.362589 2.656133 4.026215 4.523377 1.095394 4.786874 3.684325 2.453016 0.000000 6.017597 5.151932 6.495862 2.145673 2.655963 3.362925 4.523869 4.026020 1.095306 4.787027 2.452565 3.684737 1.760500 0.000000 5.585415 5.585792 6.477131 2.131269 3.015506 3.015085 4.265054 4.265185 1.094527 4.768841 3.118554 3.117701 1.779418 1.779394 0.000000 0.8981251 0.8293628 0.4323730 -9.98156 -9.93618 -9.92590 -9.92587 -9.90444 -9.20213 -9.20210 -9.19957 -7.02785 -7.02782 -7.02546 -7.01401 -7.01398 -7.01314 -7.01311 -7.01142 -7.01052 -0.87171 -0.83040 -0.80223 -0.78251 -0.70922 -0.68250 -0.63735 -0.57414 -0.54622 -0.47636 -0.47524 -0.43282 -0.41379 -0.40868 -0.40099 -0.38465 -0.36943 -0.34952 -0.34200 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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 0.74382 1.22403 0.97459 1.00962 1.09221 0.91892 1.80006 1.78616 1.80231 0.22696 0.22819 0.22749 0.89567 0.71814 0.91640 0.85714 0.59229 0.95565 0.74382 1.22403 0.97459 1.00962 1.09220 0.91894 1.80006 1.78616 1.80231 0.22696 0.22819 0.22749 0.89575 0.71803 0.91640 0.85731 0.59222 0.95569 0.74383 1.22402 0.97467 1.00959 1.09293 0.91546 1.78174 1.80423 1.80235 0.22861 0.22665 0.22750 0.66095 0.94891 0.91686 0.50799 0.92505 0.95480 1.17437 0.81403 0.76339 0.32901 0.92015 0.92376 0.75797 -0.13725 -0.30533 0.20575 1.17432 0.81400 0.75017 0.52333 0.90369 0.94866 0.79210 0.09265 0.19547 0.22660 1.17432 0.81400 0.75017 0.52337 0.90364 0.94865 0.79209 0.09253 0.19543 0.22663 1.17433 0.81390 0.74651 0.61457 0.92994 0.82713 0.84934 0.00611 -0.12315 0.24475 1.17433 0.81390 0.74651 0.61459 0.92997 0.82705 0.84935 0.00597 -0.12321 0.24473 1.17414 0.81431 0.72551 0.71952 0.87669 0.94606 0.93669 0.13364 0.24664 0.22947 1.17429 0.81391 0.73641 0.65410 0.79796 0.93762 0.88137 -0.04301 -0.09331 0.23984 0.51431 0.21763 0.51434 0.21762 0.51300 0.25681 0.51304 0.25675 0.51076 0.24398 -3.4375 -0.0013 -0.0510 3.4379 -74.3838 -78.7669 -79.9642 -0.0010 0.1000 0.0005 3.3211 -1.0620 -2.2592 -0.0010 0.1000 0.0005 -104.1900 -0.0220 -0.8951 -38.3074 -0.0037 -0.1325 -28.7804 -0.0057 0.6824 -0.0014 -1516.3112 -1403.1372 -92.2848 0.0040 -0.1091 -0.0002 0.0004 3.1822 -0.0001 -482.3232 -276.8637 -260.0352 0.0035 -2.6480 0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.600997 0.000000 3.258800 3.258832 0.000000 4.100879 4.100897 4.662203 0.000000 4.616290 2.769195 4.122755 1.416468 0.000000 2.769175 4.616302 4.122740 1.416469 2.435603 0.000000 1.805264 4.107035 2.806019 2.454514 2.811424 1.409374 0.000000 4.107005 1.805295 2.806026 2.454506 1.409380 2.811406 2.429671 0.000000 5.311874 5.311916 6.180112 1.518137 2.550955 2.550935 3.847551 3.847561 0.000000 2.803790 2.803806 1.802363 2.859844 2.459141 2.459133 1.415785 1.415774 4.377764 0.000000 5.711163 2.870724 4.970151 2.184698 1.094918 3.434966 3.906182 2.164230 2.768801 3.441423 0.000000 2.870710 5.711180 4.970137 2.184698 3.434967 1.094923 2.164223 3.906168 2.768762 3.441420 4.352165 0.000000 5.303706 6.175482 6.670042 2.178958 3.423723 2.714834 4.103730 4.602343 1.104163 4.896302 3.761939 2.525143 0.000000 6.175702 5.303465 6.670057 2.178962 2.714606 3.423914 4.602492 4.103587 1.104162 4.896312 2.524712 3.762237 1.787168 0.000000 5.735287 5.735910 6.642398 2.175533 3.079691 3.079197 4.339053 4.339399 1.107133 4.871773 3.202057 3.201205 1.782211 1.782220 0.000000 0.8484535 0.7992946 0.4126507 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= 129 129 129 129 129 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 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= 3038 LenP2D= 9997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.68D-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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.07753750748 -1649.08414535718 -0.006607849702 -1649.24175157797 -0.157606220794 -1649.23038795961 0.011363618368 -1649.27863453803 -0.048246578422 -1649.28362767022 -0.004993132189 -1649.28376808118 -0.000140410968 -1649.28376936725 -0.000001286067 -1649.28377038162 -0.000001014374 -1649.28382816974 -0.000057788112 -1649.28382849487 -0.000000325130 -1649.28382845696 0.000000037912 -1649.28382851625 -0.000000059297 -1649.28382851690 -0.000000000649 -1649.28382851695 -0.000000000048 -1649.28382851695 -0.000000000004 -1649.28382851697 -0.000000000013 -1649.28382852 17 1.644790358909e+03 -5.404404978314e+03 1.360638674213e+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= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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. -1.35241966e+00 -5.14885532e-04 -2.00607461e-02 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 0.020441517 -0.031381324 0.000060368 0.020421203 0.031345505 0.000061185 0.033543621 0.000003051 0.000110700 -0.008090466 -0.000071054 0.002150554 -0.002608204 0.005363871 -0.000082269 -0.002556013 -0.005298200 -0.000097585 -0.019654603 0.012968584 -0.000690106 -0.019526018 -0.012873014 -0.000691198 -0.007443295 -0.000062990 0.003504583 -0.000866189 0.000001972 0.000132377 -0.000613391 0.004485480 0.000362325 -0.000646030 -0.004524007 0.000370739 -0.003236472 -0.005017311 0.000319889 -0.003244863 0.005062180 0.000338637 -0.005920798 -0.000002744 -0.005850199 0.033543621 0.010976248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.29420114244 -1649.29442451258 -0.000223370146 -1649.29435492656 0.000069586021 -1649.29445888618 -0.000103959622 -1649.29446179693 -0.000002910750 -1649.29454262633 -0.000080829393 -1649.29454291429 -0.000000287967 -1649.29454288156 0.000000032738 -1649.29454294458 -0.000000063029 -1649.29454295124 -0.000000006659 -1649.29454295151 -0.000000000267 -1649.29454295155 -0.000000000043 -1649.29454295156 -0.000000000010 -1649.29454295 13 1.644046737230e+03 -5.369623734479e+03 1.343715028224e+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= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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 -100.720817 -100.720335 -100.720332 -9.993854 -9.992585 -9.992534 -9.949554 -9.936841 -9.936820 -9.914260 -9.199632 -9.199367 -9.199346 -7.026066 -7.025522 -7.025519 -7.011537 -7.011305 -7.011301 -7.010692 -7.010632 -7.010629 -0.854353 -0.809335 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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 0.97483 1.00992 1.09323 0.92332 1.79907 1.78579 1.80248 0.22732 0.22858 0.22770 0.87968 0.70855 0.91590 0.86505 0.62706 0.96887 0.74384 1.22400 0.97483 1.00992 1.09323 0.92332 1.79908 1.78579 1.80248 0.22732 0.22858 0.22770 0.87975 0.70847 0.91590 0.86516 0.62697 0.96888 0.74385 1.22399 0.97497 1.00966 1.09633 0.91495 1.78043 1.80420 1.80250 0.22904 0.22680 0.22762 0.63969 0.94681 0.91702 0.53018 0.93486 0.96273 1.17443 0.81407 0.76201 0.36899 0.90765 0.90862 0.75279 -0.13131 -0.27293 0.20949 1.17436 0.81404 0.75086 0.53923 0.89346 0.94384 0.78607 0.08053 0.18252 0.23134 1.17436 0.81404 0.75085 0.53924 0.89346 0.94385 0.78607 0.08039 0.18252 0.23133 1.17446 0.81394 0.74492 0.64727 0.91058 0.79631 0.83889 -0.02362 -0.10577 0.24681 1.17446 0.81394 0.74492 0.64727 0.91062 0.79626 0.83889 -0.02366 -0.10577 0.24680 1.17419 0.81434 0.72356 0.73445 0.86160 0.94188 0.93133 0.13464 0.24896 0.22998 1.17440 0.81396 0.73407 0.69247 0.77411 0.92093 0.86517 -0.02962 -0.09568 0.24244 0.51023 0.22535 0.51023 0.22536 0.50897 0.25952 0.50897 0.25953 0.50558 0.24933 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 -0.005213 -0.005231 0.034365 0.506190 -0.396245 -0.396111 -0.043779 -0.043728 -0.794932 -0.092247 0.264419 0.264411 0.231511 0.231502 0.245088 0.00000 -1.51949865e+00 -3.25309942e-04 -1.84606618e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8622 -0.0008 -0.0469 3.8625 -73.7702 -79.5172 -80.6073 0.0010 0.1631 0.0000 4.1947 -1.5523 -2.6424 0.0010 0.1631 0.0000 -115.8583 -0.0209 -0.4896 -42.4549 -0.0065 -0.2612 -31.6607 -0.0069 1.0333 -0.0004 -1590.6576 -1459.5699 -93.5427 -0.0127 4.0714 -0.0172 -0.0089 6.5212 -0.0075 -505.4220 -294.3444 -270.3583 -0.0013 -2.0437 0.0005 0 -1649.294543 5.442E-9 0.001095 3.1186564,-1.1540987,-1.9645577,0.0007441,0.1212296,0.000032 C01 [X(C7H5Cl3)] -1.5194987 -0.0003253 -0.0184607 @ 0.000836109 -0.001821800 -0.000011765 0.000830589 0.001812616 -0.000011399 -0.000555031 0.000000687 -0.000026173 0.000211557 0.000001719 -0.000279477 0.000441181 0.000966483 -0.000071122 0.000441096 -0.000972824 -0.000069747 -0.001940112 0.004120241 0.000102532 -0.001935251 -0.004106686 0.000102297 0.000032979 0.000002083 0.000516714 0.000972987 -0.000003274 -0.000008942 0.000147516 -0.000346704 0.000029085 0.000148029 0.000348538 0.000028572 0.000092211 0.000320604 -0.000233671 0.000092748 -0.000322046 -0.000234251 0.000183391 0.000000362 0.000167345 190.43389999999994 AuxInfo=1/0/N:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035397 EM64L-G09RevD.01 5-May-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:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7995.inp" -scrdir="/scratch/" chk=000035397-Freq.chk nprocshared=8 mem=31GB #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 000035397 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| 0.004121 0.001095 0.008092 0.002570 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.189442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.5674687393 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:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.600997 0.000000 3.258799 3.258832 0.000000 4.100879 4.100897 4.662203 0.000000 4.616289 2.769195 4.122754 1.416468 0.000000 2.769174 4.616302 4.122739 1.416469 2.435603 0.000000 1.805264 4.107036 2.806019 2.454513 2.811424 1.409373 0.000000 4.107004 1.805295 2.806025 2.454506 1.409380 2.811406 2.429671 0.000000 5.311874 5.311916 6.180111 1.518137 2.550955 2.550935 3.847550 3.847561 0.000000 2.803790 2.803806 1.802363 2.859843 2.459140 2.459133 1.415785 1.415773 4.377764 0.000000 5.711163 2.870724 4.970151 2.184698 1.094919 3.434966 3.906182 2.164230 2.768800 3.441422 0.000000 2.870710 5.711180 4.970137 2.184698 3.434967 1.094923 2.164222 3.906168 2.768762 3.441421 4.352165 0.000000 5.303706 6.175483 6.670042 2.178959 3.423724 2.714834 4.103730 4.602344 1.104163 4.896302 3.761940 2.525144 0.000000 6.175702 5.303465 6.670057 2.178962 2.714607 3.423914 4.602492 4.103588 1.104162 4.896312 2.524711 3.762237 1.787168 0.000000 5.735286 5.735910 6.642398 2.175534 3.079691 3.079197 4.339052 4.339399 1.107134 4.871772 3.202056 3.201205 1.782211 1.782221 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:9,5,6,4,8,7,10,2,1,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClC3C3C3C3C3CC3HHHHH/rB:;;;s4;s4;s1s6;s2s5;s4;s3s7s8;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.8484537 0.7992947 0.4126507 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= 3038 LenP2D= 9997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.68D-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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.11289401623 -1649.10829057306 0.004603443171 -1649.24819972855 -0.139909155488 -1649.22842076001 0.019778968539 -1649.28726222837 -0.058841468357 -1649.29421803741 -0.006955809040 -1649.29446004307 -0.000242005661 -1649.29446165498 -0.000001611906 -1649.29446290312 -0.000001248141 -1649.29454267818 -0.000079775063 -1649.29454297115 -0.000000292966 -1649.29454292510 0.000000046044 -1649.29454299342 -0.000000068323 -1649.29454299441 -0.000000000983 -1649.29454299455 -0.000000000142 -1649.29454299459 -0.000000000043 -1649.29454299459 0.000000000005 -1649.29454299 17 1.644046736951e+03 -5.369623819825e+03 1.343715071141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215195. IVT= 74540 IEndB= 74540 NGot= 4160749568 MDV= 4119764494 LenX= 4119764494 LenY= 4119746097 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= 4160749280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145416. 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= 2.61D+02 9.74D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.68D-15 2.08D-09 XBig12= 5.32D+01 1.57D+00. 45 vectors produced by pass 2 Test12= 8.68D-15 2.08D-09 XBig12= 5.98D-01 1.63D-01. 45 vectors produced by pass 3 Test12= 8.68D-15 2.08D-09 XBig12= 1.56D-03 6.89D-03. 38 vectors produced by pass 4 Test12= 8.68D-15 2.08D-09 XBig12= 3.95D-07 1.04D-04. 11 vectors produced by pass 5 Test12= 8.68D-15 2.08D-09 XBig12= 6.34D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 2.08D-09 XBig12= 1.16D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.177 0.000 126.322 -0.405 0.000 42.867 250.692 -0.002 243.602 -0.565 0.000 61.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT275.800S Fri May 5 15:36:30 2017 -100.72082 -100.72034 -100.72033 -9.99385 -9.99258 -9.99253 -9.94955 -9.93684 -9.93682 -9.91426 -9.19963 -9.19937 -9.19935 -7.02607 -7.02552 -7.02552 -7.01154 -7.01130 -7.01130 -7.01069 -7.01063 -7.01063 -0.85435 -0.80934 -0.78935 -0.77221 -0.70854 -0.68445 -0.64054 -0.57070 -0.54880 -0.47428 -0.46871 -0.42745 -0.40807 -0.40236 -0.40077 -0.37805 -0.37169 -0.35090 -0.34344 -0.32857 -0.30353 -0.29587 -0.28634 -0.28544 -0.26625 -0.23580 -0.23067 -0.06988 -0.06866 -0.06496 -0.00351 0.00926 0.06340 0.08534 0.09628 0.13614 0.14059 0.14868 0.15844 0.17699 0.21028 0.22669 0.22744 0.24540 0.26772 0.27016 0.30862 0.32192 0.33037 0.34805 0.35494 0.35967 0.36494 0.37491 0.37561 0.38928 0.40801 0.41719 0.47265 0.48123 0.49822 0.49841 0.50210 0.57602 0.59742 0.61404 0.62713 0.64312 0.66381 0.68907 0.69765 0.71867 0.73465 0.75115 0.77158 0.86505 0.87509 0.89601 0.92013 0.95194 0.95906 1.02693 1.02708 1.06249 1.08235 1.13865 1.19405 1.24619 1.24966 1.36880 5.83054 5.83622 5.86452 5.86707 5.88605 5.89306 5.89629 5.91246 5.96882 8.68026 8.84552 8.92542 22.22636 22.50243 22.52897 22.60086 22.63183 22.64867 22.75485 217.56802 217.75613 217.84086 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 -0.005213 -0.005231 0.034365 0.506183 -0.396240 -0.396106 -0.043780 -0.043728 -0.794931 -0.092247 0.264417 0.264410 0.231511 0.231502 0.245088 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 -0.005213 -0.005231 0.034365 0.506183 -0.131823 -0.131696 -0.043780 -0.043728 -0.086830 -0.092247 0.00000 -1.51941904e+00 -4.75926283e-05 2.41719025e-02 1.35176545e+02 -3.84791421e-04 1.26321591e+02 -4.04993950e-01 -2.65606652e-05 4.28673570e+01 -4.1965 -0.0016 0.0005 0.0016 4.8200 7.9446 66.0474 74.3686 149.8310 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 65.8410 74.3583 149.8272 188.5779 194.5362 195.6313 239.4291 306.3897 326.4064 416.7346 417.8035 500.2236 513.6157 552.5179 614.5967 695.4544 761.7364 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