Gaussian 09 GINC-KIMIK2033 CBGUSER 000254286 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.4534999999999 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15827.inp" -scrdir="/scratch/" chk=000254286.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254286 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 13 14 15 7 8 7 9 8 9 10 16 11 17 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 1.7963 1.7964 1.7963 1.4384 1.4401 1.4397 1.44 1.4389 1.4386 1.5242 1.1071 1.5239 1.1073 1.5241 1.1072 1.5155 1.1155 1.1142 1.5156 1.1155 1.1142 1.5155 1.1142 1.1153 1.1067 1.108 1.1066 1.1084 1.1081 1.1066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 8 4 4 4 5 5 10 4 4 4 6 6 11 5 5 5 6 6 12 7 7 7 13 13 19 8 8 8 14 14 21 9 9 9 15 15 23 1 1 1 10 10 25 2 2 2 11 11 27 3 3 3 12 12 29 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 9 5 10 16 10 16 16 6 11 17 11 17 17 6 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 114.3596 114.4143 114.2898 107.7784 105.5152 110.1161 106.1516 110.1045 116.731 107.9138 106.1091 110.0807 105.5107 110.0821 116.7158 107.8832 106.2508 110.0789 105.423 110.1126 116.6635 112.2632 108.7659 108.6596 110.1099 111.5458 105.22 112.1246 108.8026 108.6835 110.0936 111.6131 105.2588 112.1572 108.6496 108.807 111.5989 110.1111 105.2495 109.5029 107.3083 107.3923 111.6964 112.1778 108.5556 109.491 107.3209 107.4026 111.7188 112.1204 108.5823 109.5204 107.3894 107.3141 112.0901 111.7067 108.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 7 7 7 9 9 9 7 7 7 9 9 9 8 8 8 4 4 4 5 5 5 16 16 16 4 4 4 6 6 6 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 7 7 7 9 9 9 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 10 16 6 11 17 4 10 16 6 12 18 4 11 17 5 12 18 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 55.8215 168.9126 -64.302 -55.917 -168.6159 64.2412 -55.8057 -168.4691 64.3251 55.8251 168.4767 -64.3504 55.8352 168.9352 -64.3222 -55.7753 -168.9821 64.3789 158.7025 -79.1929 34.8478 -87.0736 35.0311 149.0717 36.0561 158.1608 -87.7986 -84.8411 37.1774 151.2954 160.8026 -77.1789 36.9392 38.2136 160.2322 -85.6498 83.0685 -153.0883 -38.9966 -162.5871 -38.7438 75.3478 -40.0605 83.7828 -162.1256 -66.874 174.4011 52.2577 171.7888 53.0639 -69.0796 55.3565 -63.3684 174.4881 -67.2034 174.0498 51.897 171.5177 52.7709 -69.3819 55.0069 -63.7398 174.1073 66.9295 -52.1547 -174.3207 -55.2501 -174.3343 63.4997 -171.7517 69.1642 -53.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 180 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7602 LenP2D= 23705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.85D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00437 0.00450 0.00543 0.00562 0.00562 0.01815 0.01836 0.02219 0.03605 0.03613 0.03628 0.04763 0.04962 0.04971 0.05080 0.05139 0.05160 0.05422 0.05541 0.05548 0.05616 0.05720 0.05758 0.05776 0.05794 0.07805 0.08349 0.08480 0.08503 0.09734 0.09745 0.10512 0.12299 0.12310 0.12419 0.15586 0.15934 0.15993 0.16000 0.16001 0.16013 0.16083 0.16103 0.16931 0.19336 0.20181 0.20725 0.21790 0.22065 0.22117 0.22279 0.22302 0.22496 0.24053 0.26401 0.26417 0.29975 0.30025 0.30679 0.30800 0.31176 0.32015 0.32039 0.32051 0.32138 0.32156 0.32157 0.32601 0.32768 0.32806 0.32855 0.32897 0.32904 0.32955 0.32964 0.32981 0.33345 0.35901 0.36219 0.37889 0.38877 0.39819 0.41468 RFO step: Lambda=-3.84068293D-07. 1 2 3 0.00140827 0.00000114 0.00000000 0.00000075 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.58924 3.59137 3.58975 2.77128 2.78600 2.78518 2.78474 2.77352 2.77457 2.87487 2.10550 2.87370 2.10593 2.87438 2.10578 2.88437 2.09268 2.08565 2.88454 2.09266 2.08560 2.88406 2.08565 2.09276 2.07707 2.07681 2.07697 2.07660 2.07681 2.07707 1.91160 1.91280 1.91247 1.91750 1.88390 1.90620 1.88933 1.89415 1.97247 1.92096 1.88936 1.89137 1.88574 1.90469 1.97163 1.92039 1.89033 1.89357 1.88176 1.90469 1.97296 1.97832 1.87832 1.89684 1.89425 1.93219 1.88078 1.97619 1.87902 1.89701 1.89285 1.93513 1.88052 1.98009 1.89602 1.87801 1.93300 1.89371 1.87969 1.93405 1.82906 1.83737 1.95511 1.96009 1.94016 1.93410 1.82879 1.83656 1.95509 1.96007 1.94118 1.93484 1.83660 1.82896 1.96162 1.95419 1.93956 1.03524 3.09190 -1.04047 -1.03824 -3.09572 1.04337 -1.03341 -3.08670 1.04968 1.03100 3.08392 -1.05161 1.03462 3.09433 -1.03884 -1.03169 -3.08992 1.04411 3.10924 -1.07916 0.95309 -1.09926 0.99553 3.02778 0.99929 3.09408 -1.15686 -1.08074 1.01145 3.04385 3.12258 -1.06841 0.96399 1.01380 3.10599 -1.14480 1.09438 -3.03099 -1.00062 -3.11132 -0.95350 1.07687 -1.00443 1.15339 -3.09943 -1.17727 3.07008 0.87214 3.02022 0.98439 -1.21355 0.95939 -1.07645 3.00880 -1.16347 3.08419 0.88492 3.03544 0.99992 -1.19935 0.97406 -1.06146 3.02246 1.17247 -0.87746 -3.07507 -0.96500 -3.01494 1.07064 -3.02466 1.20859 -0.98902 -0.00004 -0.00006 -0.00007 0.00014 -0.00004 0.00002 -0.00002 0.00019 0.00020 0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00010 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00004 -0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00005 0.00002 0.00004 0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00008 0.00009 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00002 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0.00057 -0.00037 -0.00027 0.00025 -0.00030 -0.00034 -0.00041 0.00029 -0.00020 -0.00009 -0.00018 0.00044 0.00050 0.00002 0.00015 0.00004 0.00005 0.00016 0.00004 -0.00010 -0.00001 0.00000 -0.00011 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00018 0.00036 -0.00024 -0.00002 0.00027 -0.00041 0.00036 -0.00007 -0.00012 0.00022 0.00029 0.00002 -0.00026 -0.00021 -0.00005 -0.00012 0.00045 -0.00005 0.00026 -0.00048 -0.00005 -0.00031 0.00007 0.00007 -0.00015 0.00007 0.00026 0.00018 -0.00005 -0.00030 -0.00003 -0.00005 0.00025 -0.00020 0.00002 -0.00012 0.00018 -0.00009 0.00023 0.00001 0.00041 -0.00002 -0.00008 -0.00011 -0.00018 -0.00006 0.00012 0.00003 -0.00019 0.00001 0.00012 0.00003 -0.00005 0.00043 -0.00017 0.00002 -0.00022 -0.00012 0.00045 0.00021 -0.00019 -0.00018 -0.00031 0.00000 -0.00051 -0.00054 -0.00006 0.00045 0.00063 0.00017 0.00049 0.00014 0.00025 -0.00037 -0.00018 0.00082 0.00050 0.00089 0.00115 0.00083 0.00121 0.00124 0.00091 0.00130 0.00163 0.00167 0.00179 0.00135 0.00139 0.00151 0.00182 0.00186 0.00198 -0.00152 -0.00141 -0.00120 -0.00127 -0.00117 -0.00096 -0.00173 -0.00163 -0.00142 -0.00023 -0.00070 -0.00032 -0.00003 -0.00050 -0.00012 -0.00030 -0.00077 -0.00039 -0.00069 -0.00067 -0.00068 -0.00072 -0.00070 -0.00071 -0.00098 -0.00097 -0.00098 -0.00003 0.00013 0.00055 -0.00004 0.00011 0.00053 -0.00037 -0.00021 0.00021 3.58894 3.59103 3.58933 2.77156 2.78580 2.78509 2.78456 2.77396 2.77507 2.87489 2.10565 2.87373 2.10599 2.87454 2.10582 2.88427 2.09268 2.08564 2.88442 2.09268 2.08556 2.88403 2.08563 2.09272 2.07709 2.07683 2.07700 2.07658 2.07684 2.07710 1.91142 1.91316 1.91223 1.91748 1.88416 1.90579 1.88969 1.89409 1.97235 1.92119 1.88964 1.89139 1.88549 1.90448 1.97158 1.92027 1.89078 1.89352 1.88201 1.90421 1.97292 1.97801 1.87840 1.89692 1.89410 1.93226 1.88104 1.97637 1.87897 1.89671 1.89282 1.93508 1.88077 1.97990 1.89604 1.87789 1.93318 1.89362 1.87992 1.93406 1.82947 1.83735 1.95504 1.95998 1.93998 1.93404 1.82890 1.83658 1.95490 1.96007 1.94130 1.93487 1.83655 1.82939 1.96145 1.95420 1.93934 1.03511 3.09235 -1.04026 -1.03844 -3.09590 1.04306 -1.03341 -3.08721 1.04914 1.03094 3.08437 -1.05097 1.03479 3.09482 -1.03871 -1.03144 -3.09029 1.04393 3.11006 -1.07866 0.95397 -1.09811 0.99636 3.02899 1.00053 3.09499 -1.15556 -1.07911 1.01312 3.04564 3.12393 -1.06702 0.96549 1.01562 3.10785 -1.14282 1.09285 -3.03240 -1.00183 -3.11260 -0.95467 1.07591 -1.00617 1.15176 -3.10084 -1.17750 3.06938 0.87183 3.02019 0.98388 -1.21367 0.95908 -1.07722 3.00841 -1.16416 3.08352 0.88424 3.03472 0.99921 -1.20007 0.97308 -1.06242 3.02148 1.17245 -0.87734 -3.07452 -0.96505 -3.01483 1.07117 -3.02503 1.20837 -0.98881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000034 0.006896 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.240500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 13 14 15 7 8 7 9 8 9 10 16 11 17 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 1.8993 1.9005 1.8996 1.4665 1.4743 1.4739 1.4736 1.4677 1.4682 1.5213 1.1142 1.5207 1.1144 1.5211 1.1143 1.5263 1.1074 1.1037 1.5264 1.1074 1.1037 1.5262 1.1037 1.1074 1.0991 1.099 1.0991 1.0989 1.099 1.0991 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 8 4 4 4 5 5 10 4 4 4 6 6 11 5 5 5 6 6 12 7 7 7 13 13 19 8 8 8 14 14 21 9 9 9 15 15 23 1 1 1 10 10 25 2 2 2 11 11 27 3 3 3 12 12 29 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 9 5 10 16 10 16 16 6 11 17 11 17 17 6 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 109.5268 109.5953 109.5764 109.8644 107.9395 109.2171 108.2508 108.5271 113.0143 110.0631 108.2522 108.3674 108.045 109.1307 112.9661 110.03 108.3081 108.4937 107.8168 109.1308 113.0423 113.3494 107.6198 108.6812 108.5326 110.7062 107.761 113.2273 107.6597 108.6905 108.4521 110.8749 107.7459 113.4511 108.6342 107.6019 110.7529 108.5018 107.6985 110.8128 104.7972 105.2737 112.0198 112.3048 111.1632 110.8155 104.7818 105.2269 112.0187 112.3035 111.2212 110.8581 105.2293 104.7917 112.3924 111.9666 111.1287 -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 = 0.0001|-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 = 0.0|-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|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 7 7 7 9 9 9 7 7 7 9 9 9 8 8 8 4 4 4 5 5 5 16 16 16 4 4 4 6 6 6 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 8 8 8 7 7 7 9 9 9 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 10 16 6 11 17 4 10 16 6 12 18 4 11 17 5 12 18 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 59.3146 177.1527 -59.6146 -59.487 -177.3717 59.7804 -59.2101 -176.8548 60.1422 59.0718 176.6955 -60.2527 59.2792 177.2919 -59.5214 -59.1117 -177.0395 59.8233 178.1461 -61.8313 54.6079 -62.9828 57.0398 173.479 57.2551 177.2777 -66.2831 -61.922 57.952 174.3996 178.9108 -61.2151 55.2325 58.0862 177.9602 -65.5921 62.7031 -173.6629 -57.3313 -178.2656 -54.6316 61.6999 -57.5497 66.0843 -177.5841 -67.4524 175.9029 49.9701 173.0461 56.4013 -69.5315 54.9688 -61.6759 172.3913 -66.6622 176.7111 50.7024 173.9176 57.291 -68.7178 55.8097 -60.817 173.1742 67.1779 -50.2749 -176.1885 -55.2906 -172.7435 61.343 -173.3003 69.2469 -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 = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4534999999999 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.331193 0.000000 7.265251 7.535672 0.000000 4.213584 4.175420 5.901558 0.000000 4.202654 5.904251 4.148802 2.325191 0.000000 5.907582 4.240455 4.261018 2.327897 2.327098 0.000000 3.198541 5.271794 5.250627 1.438431 1.439713 2.776927 0.000000 5.304771 3.199734 5.341536 1.440077 2.773196 1.438936 2.419028 0.000000 5.296524 5.325474 3.197646 2.774517 1.439980 1.438605 2.420768 2.417264 0.000000 2.709390 6.419796 6.398054 2.359054 2.369972 4.060283 1.524181 3.689648 3.697383 0.000000 6.482001 2.709413 6.532553 2.369355 4.057049 2.359135 3.695247 1.523881 3.687780 4.676076 0.000000 6.470505 6.504006 2.709745 4.058270 2.371648 2.357675 3.698378 3.687126 1.524092 4.689144 4.664272 0.000000 1.796254 7.543972 6.644512 3.698122 3.150478 5.202991 2.523887 4.917739 4.504457 1.515470 6.063518 5.410133 0.000000 6.739087 1.796391 7.676639 3.123686 5.186235 3.703839 4.479365 2.521696 4.917399 5.358771 1.515601 6.056522 6.670643 0.000000 6.701556 7.662251 1.796273 5.179230 3.107435 3.708070 4.468516 4.920019 2.522299 5.351861 6.060785 1.515534 5.685755 7.377562 0.000000 2.795484 5.145225 5.123515 2.095299 2.096267 3.222504 1.107142 2.728084 2.730093 2.250991 4.135454 4.138948 2.728254 4.695114 4.690989 0.000000 5.180373 2.798177 5.221636 2.096399 3.218422 2.095426 2.727529 1.107289 2.726105 4.130140 2.250661 4.127679 5.134471 2.736478 5.147925 2.569215 0.000000 5.172213 5.204230 2.795891 3.220812 2.096257 2.095484 2.730018 2.726908 1.107244 4.138204 4.128908 2.250203 4.715210 5.140418 2.746738 2.572459 2.568110 0.000000 3.703857 6.932346 6.470095 2.762360 2.418780 4.102806 2.159039 4.008689 3.770993 1.115516 4.829972 4.446493 2.168757 5.714728 5.169791 3.114740 4.670944 4.456298 0.000000 2.884143 6.182391 7.336761 2.401283 3.276460 4.519829 2.156710 3.836876 4.459897 1.114244 4.558404 5.546758 2.185967 4.982571 6.350200 2.769494 4.285625 4.885133 1.771590 0.000000 6.574227 3.703444 7.000324 2.431695 4.094946 2.744533 3.777630 2.159227 3.993484 4.446080 1.115479 4.797579 5.930224 2.168637 6.251724 4.464702 3.119170 4.660527 4.390031 4.254900 0.000000 7.406136 2.882094 6.347427 3.284854 4.533295 2.414562 4.468000 2.156760 3.847114 5.551455 1.114244 4.562250 6.916979 2.186926 5.986528 4.884154 2.755333 4.286452 5.606203 5.556927 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4.184865 2.427627 2.415778 3.741424 3.727138 1.521055 4.850862 4.830484 0.000000 1.899343 7.213443 5.825847 3.803217 2.972847 5.185061 2.546515 4.946262 4.343725 1.526341 6.209996 5.223672 0.000000 7.030196 1.900469 7.973863 2.959468 5.171853 3.804187 4.322731 2.544288 4.940779 5.190626 1.526431 6.200214 6.612861 0.000000 5.842689 7.965503 1.899612 5.181864 2.972532 3.804081 4.345546 4.943708 2.547646 5.222514 6.203704 1.526178 5.143680 7.480581 0.000000 2.911506 4.709739 4.750047 2.113678 2.111218 3.194954 1.114183 2.639889 2.641065 2.209338 4.050985 4.054087 2.832652 4.492434 4.506484 0.000000 5.239963 2.899983 5.252639 2.109705 3.187846 2.113781 2.630500 1.114412 2.636226 4.041014 2.208372 4.047401 5.076391 2.835415 5.086277 2.374169 0.000000 4.751231 5.240603 2.913148 3.195412 2.110696 2.114200 2.641477 2.638860 1.114329 4.053204 4.048978 2.209566 4.500981 5.085430 2.836932 2.381098 2.382439 0.000000 3.804485 6.478376 6.472495 2.645400 2.615199 4.269887 2.135569 3.989141 3.969258 1.107401 4.911385 4.875557 2.151868 5.372332 5.339234 3.095441 4.556913 4.543992 0.000000 2.971396 5.661608 6.937278 2.600524 3.379208 4.775237 2.146648 3.996114 4.540827 1.103677 4.910261 5.784991 2.176942 4.926012 6.239899 2.573003 4.217430 4.738188 1.786086 0.000000 7.206592 3.805834 7.226512 2.623117 4.269447 2.642862 3.970550 2.135542 3.983445 4.877030 1.107386 4.894923 6.300353 2.150889 6.314850 4.549170 3.095344 4.562052 4.696073 5.009121 0.000000 7.610820 2.982369 6.833341 3.379973 4.776250 2.607822 4.535087 2.146210 3.995249 5.777171 1.103654 4.906241 7.067837 2.179133 6.333827 4.732314 2.567417 4.226116 5.871943 5.920156 1.785883 0.000000 6.943666 6.833813 2.976020 4.771091 3.379227 2.598345 4.540223 3.988356 2.145816 5.784629 4.898338 1.103680 6.239260 6.327200 2.177391 4.736840 4.224592 2.571233 5.838951 6.647463 5.035064 4.723017 0.000000 6.487106 7.221928 3.805227 4.262746 2.618075 2.642539 3.970370 3.980144 2.135136 4.878165 4.897306 1.107440 5.346906 6.310714 2.151354 4.545473 4.559358 3.095552 4.650189 5.840226 4.708772 5.050151 1.785409 0.000000 2.425279 8.026459 6.797225 4.603859 3.937230 6.140294 3.505274 5.866238 5.361533 2.189938 7.027592 6.161456 1.099140 7.335754 6.029821 3.864467 6.063559 5.585395 2.490514 2.555111 7.022162 7.946589 7.209214 6.167641 0.000000 2.432090 7.667634 5.023311 4.133981 2.614414 5.003420 2.764412 5.075477 3.943205 2.193356 6.428622 4.555840 1.098999 7.055818 4.254754 3.071281 5.228615 4.152087 2.580427 3.102680 6.491444 7.182241 5.609404 4.688984 1.813315 0.000000 8.084130 2.426031 8.923713 3.931959 6.132967 4.605767 5.347306 3.503805 5.861823 6.137998 2.189961 7.017851 7.600731 1.099085 8.371185 5.579737 3.863077 6.071155 6.208604 5.836272 2.494867 2.552251 7.066861 7.040391 8.269726 8.053907 0.000000 6.402955 2.432352 8.150999 2.600297 4.988050 4.133334 3.923778 2.766712 5.071642 4.518099 2.193334 6.417296 5.963028 1.098888 7.590012 4.154956 3.086842 5.243010 4.710907 4.087777 2.573738 3.104724 6.721522 6.484474 6.583887 6.538446 1.813807 0.000000 5.050053 8.136363 2.431693 5.003768 2.617451 4.138498 3.950078 5.078456 2.769596 4.557656 6.427724 2.194296 4.259220 7.593306 1.099003 4.165560 5.242151 3.082120 4.680426 5.613693 6.500980 6.733856 3.104005 2.579153 5.075653 3.288366 8.531150 7.542974 0.000000 6.819112 8.917961 2.425439 6.136705 3.939232 4.602655 5.364735 5.861346 3.505690 6.163490 7.017532 2.189132 6.035520 8.368009 1.099137 5.591486 6.071767 3.866760 6.163225 7.212175 7.037618 7.072462 2.552774 2.490757 6.840443 5.079346 9.202790 8.522184 1.812942 0.000000 0.3786551 0.2343937 0.1735127 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7604 LenP2D= 23640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.75D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1956.57145865739 -1956.61823935529 -0.046780697899 -1956.78931196014 -0.171072604848 -1956.79521720499 -0.005905244847 -1956.80235110959 -0.007133904604 -1956.80246142700 -0.000110317410 -1956.80248686366 -0.000025436665 -1956.80255610215 -0.000069238485 -1956.80255612602 -0.000000023874 -1956.80255629402 -0.000000167992 -1956.80255645547 -0.000000161454 -1956.80255646170 -0.000000006227 -1956.80255646195 -0.000000000256 -1956.80255646201 -0.000000000053 -1956.80255646198 0.000000000025 -1956.80255646 15 1.950997286976e+03 -7.430897590876e+03 2.121968023609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21357636e-01 2.29835331e-01 -1.38771457e+00 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 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007198096 0.019823700 0.030713679 -0.008144596 -0.011235153 0.034565871 0.003842228 -0.013550108 0.034505896 -0.021459667 0.021507303 -0.006844871 0.031224878 0.007436803 -0.008586718 -0.007517246 -0.028236702 -0.002270696 -0.003893004 -0.000755874 -0.008572704 0.000970876 -0.004408444 -0.010442811 -0.004053055 -0.003710568 -0.008952756 -0.006280242 0.003743264 -0.006802287 -0.001291714 -0.008362724 -0.005238678 -0.003857916 -0.007658550 -0.004849123 0.017603038 -0.008102016 -0.026739935 -0.006192831 0.015877312 -0.028402060 0.011119989 0.009980080 -0.029341408 0.001110298 0.004311644 0.003469852 -0.003251908 -0.000581296 0.004139650 0.002710337 -0.002512027 0.004030234 0.000144856 -0.001608685 0.007587984 0.005805913 -0.001226537 0.004595964 0.002793999 0.001995328 0.007058619 -0.000843894 0.006280390 0.003933007 0.004155456 0.004964805 0.003549765 -0.000817639 0.003202603 0.006986848 -0.001410117 -0.002726176 0.002212296 -0.003884794 0.001021986 -0.001515972 0.003364620 0.000246323 0.001570087 0.000716683 -0.004421588 -0.001170951 -0.002855235 -0.003294751 -0.000937306 -0.002611218 0.001999656 0.001748523 0.034565871 0.011320440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1956.82841891888 -1956.82853011542 -0.000111196544 -1956.82852870005 0.000001415367 -1956.82853147185 -0.000002771797 -1956.82855545758 -0.000023985732 -1956.82855571109 -0.000000253510 -1956.82855560949 0.000000101601 -1956.82855584440 -0.000000234914 -1956.82855584819 -0.000000003785 -1956.82855584837 -0.000000000184 -1956.82855584841 -0.000000000040 -1956.82855585 11 1.950226684254e+03 -7.410310788595e+03 2.112158817866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689035 -100.688884 -100.688492 -18.792821 -18.792682 -18.792494 -10.016998 -10.016789 -10.016401 -9.965088 -9.964888 -9.963839 -9.925896 -9.925343 -9.924883 -9.167732 -9.167581 -9.167193 -6.993355 -6.993197 -6.992780 -6.980029 -6.979884 -6.979690 -6.979542 -6.979510 -6.979171 -1.022119 -0.940600 -0.939114 -0.781829 -0.779836 -0.777211 -0.719844 -0.719711 -0.695976 -0.635403 -0.629515 -0.587332 -0.551870 -0.551206 -0.542556 -0.495511 -0.472851 -0.471532 -0.458164 -0.432518 -0.420976 -0.417510 -0.395585 -0.394016 -0.392999 -0.388519 -0.377796 -0.363638 -0.361929 -0.347216 -0.345129 -0.334450 -0.329873 -0.328265 -0.298782 -0.298644 -0.263656 -0.257950 -0.257125 -0.255730 -0.255045 -0.254524 -0.249349 -0.248970 -0.241501 -0.033250 -0.032426 -0.032214 0.035626 0.037732 0.062171 0.084426 0.085746 0.089044 0.100223 0.108918 0.115218 0.117471 0.119067 0.122705 0.132812 0.135971 0.150047 0.151576 0.157142 0.163435 0.166662 0.172304 0.178551 0.189634 0.191572 0.206281 0.215507 0.219924 0.222693 0.257173 0.267102 0.272508 0.274445 0.279956 0.284188 0.288663 0.303999 0.309824 0.313703 0.328861 0.331390 0.343170 0.358657 0.371037 0.379919 0.383669 0.389003 0.416416 0.424691 0.440686 0.444866 0.470826 0.503027 0.512190 0.520404 0.524300 0.576858 0.617031 0.618200 0.640440 0.691104 0.698695 0.704246 0.721544 0.724363 0.734852 0.783863 0.801139 0.809186 0.821872 0.823866 0.833760 0.856545 0.865238 0.891164 0.898863 0.910857 0.922534 0.939237 0.941094 0.979827 1.019224 1.025951 1.033389 1.041818 1.058486 1.089288 1.093195 1.104607 1.122499 1.129778 1.135519 1.142791 1.171405 1.193319 1.237790 1.239722 1.255675 1.278273 1.344050 1.354202 1.757840 1.783282 1.790349 5.902386 5.902768 5.903232 5.909361 5.910789 5.911754 5.926834 5.928796 5.932731 8.643599 8.657056 8.662157 22.404512 22.469718 22.479813 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97390 1.01252 1.08021 0.93046 1.80267 1.80119 1.78359 0.22783 0.22800 0.22926 0.91640 0.89720 0.67478 0.99329 0.95780 0.60011 0.74383 1.22405 0.97388 1.01253 1.07978 0.93075 1.80231 1.80285 1.78231 0.22788 0.22790 0.22937 0.91160 0.91817 0.65829 0.98703 0.99192 0.57730 0.74383 1.22404 0.97389 1.01252 1.08010 0.93052 1.80219 1.80273 1.78253 0.22785 0.22792 0.22934 0.91041 0.91656 0.66129 0.98855 0.98413 0.57993 1.13242 0.85927 0.94682 0.92640 1.06602 1.07652 1.26428 0.28851 0.28256 0.40916 1.13242 0.85928 0.94583 0.92628 1.17115 0.97667 1.25852 0.39514 0.18654 0.41307 1.13243 0.85925 0.94815 0.92569 0.96304 1.15343 1.28983 0.17039 0.37506 0.42104 1.17458 0.81397 0.76308 0.51002 0.69133 0.83211 0.94983 0.01410 0.00052 0.16826 1.17458 0.81395 0.76133 0.51657 0.84923 0.69715 0.92625 0.00860 0.03652 0.16270 1.17458 0.81396 0.76224 0.51448 0.77035 0.77068 0.93147 0.00281 0.02908 0.16326 1.17424 0.81417 0.72729 0.62297 0.88623 0.88417 0.91952 0.09196 0.10574 0.20267 1.17423 0.81417 0.72714 0.62340 0.84813 0.91340 0.92852 0.04101 0.14853 0.21015 1.17423 0.81417 0.72722 0.62293 0.85064 0.91199 0.92746 0.02824 0.15995 0.21091 1.17446 0.81413 0.73290 0.77688 0.92955 0.95403 0.69829 0.15946 0.24855 0.09423 1.17446 0.81413 0.73306 0.77683 0.94112 0.96284 0.67728 0.19996 0.22231 0.08088 1.17446 0.81413 0.73287 0.77690 0.91656 0.98196 0.68307 0.14792 0.26996 0.08462 0.51131 0.26138 0.51141 0.26207 0.51135 0.26182 0.50462 0.25510 0.50659 0.24453 0.50443 0.25454 0.50664 0.24368 0.50648 0.24337 0.50450 0.25490 0.51154 0.21536 0.50832 0.20943 0.51164 0.21598 0.50788 0.20330 0.50837 0.20954 0.51158 0.21522 Mulliken charges: 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 Cl Cl Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H -0.077079 -0.081737 -0.078342 -0.251972 -0.264901 -0.238321 0.082201 0.053120 0.067095 -0.428961 -0.428681 -0.427743 -0.582487 -0.582861 -0.582455 0.227307 0.226519 0.226834 0.240283 0.248882 0.241023 0.249685 0.250156 0.240600 0.273105 0.282247 0.272380 0.288812 0.282091 0.273198 0.00000 -7.19754358e-02 -1.51720299e-01 -1.70682486e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1829 -0.3856 -4.3383 4.3593 -113.5483 -111.7168 -115.6285 -0.1072 -2.4971 -3.0343 0.0829 1.9144 -1.9973 -0.1072 -2.4971 -3.0343 -23.7210 -33.5112 -94.6867 -10.9560 -15.3442 -109.3104 -2.0927 -4.6642 -68.8966 1.8094 -4643.7608 -2678.0288 -806.9497 51.8575 89.3771 -25.1108 -74.0399 12.4214 1.9133 -1212.6903 -973.4146 -585.1824 45.0539 -85.3109 15.5616 0 -1956.8285558 7.704E-9 6.676E-5 0.06166,1.4233158,-1.4849758,-0.0796746,-1.8565651,-2.2559014 C01 [X(C9H15Cl3O3)] -0.0719754 -0.1517203 -1.7068249 @ 0.000006051 -0.000036332 -0.000022196 0.000003963 0.000001176 -0.000068300 -0.000025153 0.000011879 -0.000065030 -0.000146279 -0.000075346 0.000019077 -0.000099837 -0.000040475 0.000078893 -0.000102740 -0.000202385 -0.000099352 0.000209780 0.000083077 -0.000097877 -0.000084095 0.000223992 -0.000019689 0.000281415 0.000089744 -0.000055264 -0.000056277 0.000069535 0.000016317 -0.000044318 -0.000046660 -0.000001513 0.000009384 -0.000131421 0.000006039 -0.000031973 0.000007640 0.000094692 -0.000004449 0.000015123 0.000028726 -0.000001617 -0.000033853 0.000112631 -0.000030083 -0.000007206 0.000054785 0.000011645 -0.000017555 0.000014884 -0.000045592 -0.000015966 0.000014737 0.000048698 0.000003083 0.000008351 0.000022419 0.000000288 0.000025852 -0.000002138 0.000032605 -0.000019421 0.000016483 0.000039145 0.000024247 -0.000004121 0.000015764 0.000008622 0.000012866 0.000028552 0.000009941 0.000021394 -0.000018551 -0.000018991 0.000016637 -0.000005437 0.000008464 0.000001490 -0.000003235 -0.000030934 0.000008943 0.000007399 0.000005066 0.000002521 -0.000003326 -0.000002612 0.000004982 0.000008744 -0.000030146 262.4534999999999 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000254286 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4534999999999 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16363.inp" -scrdir="/scratch/" chk=000254286-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 000254286 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000069 0.046451 0.010074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.888863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.0967246979 204 456 204 72 72 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4534999999999 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.135293 0.000000 5.916161 8.008254 0.000000 4.588431 3.971153 5.942249 0.000000 4.005712 5.915660 3.998891 2.406601 0.000000 5.945234 4.589389 4.590950 2.410853 2.410276 0.000000 3.326333 4.984816 5.028947 1.466496 1.473855 2.822552 0.000000 5.504672 3.315140 5.504394 1.474286 2.817500 1.467684 2.401966 0.000000 5.033131 5.492801 3.325784 2.819987 1.473622 1.468240 2.408446 2.398728 0.000000 2.827963 5.996217 6.052831 2.416476 2.427149 4.189465 1.521315 3.733257 3.741100 0.000000 6.836669 2.829051 6.835343 2.427011 4.185767 2.418540 3.733789 1.520694 3.729418 4.840097 0.000000 6.062962 6.830039 2.828826 4.184865 2.427627 2.415778 3.741423 3.727138 1.521054 4.850862 4.830484 0.000000 1.899344 7.213443 5.825847 3.803216 2.972846 5.185061 2.546515 4.946262 4.343725 1.526341 6.209996 5.223672 0.000000 7.030197 1.900468 7.973864 2.959469 5.171853 3.804187 4.322732 2.544288 4.940779 5.190627 1.526431 6.200214 6.612862 0.000000 5.842688 7.965503 1.899612 5.181863 2.972532 3.804081 4.345545 4.943708 2.547646 5.222513 6.203704 1.526179 5.143679 7.480581 0.000000 2.911507 4.709739 4.750047 2.113677 2.111218 3.194954 1.114182 2.639889 2.641065 2.209338 4.050984 4.054087 2.832652 4.492434 4.506484 0.000000 5.239962 2.899983 5.252640 2.109705 3.187845 2.113781 2.630499 1.114412 2.636226 4.041014 2.208372 4.047401 5.076390 2.835416 5.086276 2.374168 0.000000 4.751231 5.240603 2.913149 3.195411 2.110696 2.114201 2.641476 2.638859 1.114330 4.053204 4.048978 2.209567 4.500980 5.085430 2.836933 2.381098 2.382438 0.000000 3.804485 6.478376 6.472495 2.645400 2.615199 4.269886 2.135569 3.989141 3.969258 1.107400 4.911385 4.875557 2.151868 5.372333 5.339234 3.095440 4.556912 4.543992 0.000000 2.971396 5.661609 6.937278 2.600523 3.379207 4.775237 2.146648 3.996114 4.540827 1.103676 4.910261 5.784991 2.176942 4.926012 6.239898 2.573003 4.217430 4.738187 1.786085 0.000000 7.206592 3.805834 7.226512 2.623117 4.269447 2.642861 3.970550 2.135542 3.983444 4.877029 1.107386 4.894922 6.300352 2.150889 6.314850 4.549169 3.095344 4.562052 4.696072 5.009120 0.000000 7.610820 2.982369 6.833341 3.379974 4.776249 2.607822 4.535086 2.146210 3.995249 5.777171 1.103653 4.906240 7.067836 2.179133 6.333827 4.732313 2.567418 4.226116 5.871943 5.920156 1.785883 0.000000 6.943666 6.833813 2.976021 4.771090 3.379227 2.598346 4.540222 3.988355 2.145816 5.784629 4.898338 1.103680 6.239259 6.327200 2.177392 4.736840 4.224592 2.571233 5.838951 6.647463 5.035064 4.723017 0.000000 6.487106 7.221928 3.805227 4.262746 2.618075 2.642540 3.970370 3.980143 2.135135 4.878165 4.897306 1.107439 5.346905 6.310714 2.151354 4.545473 4.559358 3.095553 4.650189 5.840225 4.708773 5.050151 1.785409 0.000000 2.425278 8.026459 6.797226 4.603859 3.937230 6.140294 3.505275 5.866238 5.361533 2.189938 7.027592 6.161457 1.099140 7.335754 6.029821 3.864467 6.063558 5.585395 2.490514 2.555111 7.022162 7.946588 7.209214 6.167641 0.000000 2.432090 7.667634 5.023311 4.133981 2.614414 5.003420 2.764413 5.075477 3.943205 2.193356 6.428622 4.555841 1.098998 7.055819 4.254754 3.071281 5.228615 4.152087 2.580428 3.102679 6.491443 7.182241 5.609404 4.688984 1.813315 0.000000 8.084131 2.426031 8.923714 3.931960 6.132967 4.605767 5.347306 3.503805 5.861823 6.137998 2.189961 7.017851 7.600731 1.099085 8.371184 5.579737 3.863077 6.071155 6.208604 5.836272 2.494867 2.552251 7.066861 7.040391 8.269727 8.053908 0.000000 6.402955 2.432353 8.151000 2.600297 4.988050 4.133334 3.923778 2.766713 5.071642 4.518099 2.193334 6.417296 5.963027 1.098889 7.590011 4.154956 3.086842 5.243009 4.710907 4.087776 2.573738 3.104724 6.721522 6.484475 6.583887 6.538446 1.813807 0.000000 5.050053 8.136364 2.431693 5.003768 2.617451 4.138499 3.950078 5.078456 2.769596 4.557656 6.427724 2.194296 4.259220 7.593306 1.099003 4.165560 5.242151 3.082120 4.680426 5.613692 6.500980 6.733856 3.104006 2.579153 5.075653 3.288366 8.531150 7.542974 0.000000 6.819112 8.917961 2.425439 6.136706 3.939232 4.602656 5.364735 5.861346 3.505690 6.163491 7.017532 2.189133 6.035520 8.368010 1.099138 5.591486 6.071767 3.866761 6.163225 7.212175 7.037618 7.072462 2.552774 2.490757 6.840443 5.079346 9.202791 8.522184 1.812943 0.000000 C9H15Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4534999999999 AuxInfo=1/0/N:10,11,12,13,14,15,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:30ClClClOOOCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s7;s8;s9;s1s10;s2s11;s3s12;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786551 0.2343937 0.1735127 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= 8778 NPrTT= 41973 LenC2= 7604 LenP2D= 23640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.75D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1956.60706614690 -1956.64430529104 -0.037239144137 -1956.81172289610 -0.167417605066 -1956.81934888576 -0.007625989653 -1956.82819234140 -0.008843455648 -1956.82842066191 -0.000228320501 -1956.82845374539 -0.000033083485 -1956.82845743744 -0.000003692054 -1956.82854080851 -0.000083371061 -1956.82854110670 -0.000000298190 -1956.82854105858 0.000000048117 -1956.82854115400 -0.000000095424 -1956.82854115678 -0.000000002776 -1956.82854115704 -0.000000000257 -1956.82854115707 -0.000000000031 -1956.82854116 15 1.950226732503e+03 -7.410310763138e+03 2.112158764780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 1.62D+02 3.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 2.04D+01 5.95D-01. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 2.47D-01 4.81D-02. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 1.81D-04 1.11D-03. 56 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 1.51D-08 1.00D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 6.89D-13 8.52D-08. 1 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 2.96D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 420 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.676 0.289 119.749 1.682 3.264 132.706 181.043 0.109 175.600 2.501 6.745 251.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.800S 2018-02-14T11:38:36.000+01:00 -100.68904 -100.68889 -100.68849 -18.79282 -18.79268 -18.79250 -10.01700 -10.01679 -10.01640 -9.96509 -9.96489 -9.96384 -9.92590 -9.92534 -9.92488 -9.16773 -9.16758 -9.16719 -6.99336 -6.99320 -6.99278 -6.98003 -6.97989 -6.97969 -6.97954 -6.97951 -6.97917 -1.02212 -0.94060 -0.93911 -0.78183 -0.77984 -0.77721 -0.71984 -0.71971 -0.69598 -0.63540 -0.62952 -0.58733 -0.55187 -0.55121 -0.54256 -0.49551 -0.47285 -0.47153 -0.45816 -0.43252 -0.42098 -0.41751 -0.39559 -0.39402 -0.39300 -0.38852 -0.37780 -0.36364 -0.36193 -0.34722 -0.34513 -0.33445 -0.32987 -0.32826 -0.29878 -0.29864 -0.26366 -0.25795 -0.25713 -0.25573 -0.25505 -0.25452 -0.24935 -0.24897 -0.24150 -0.03325 -0.03243 -0.03221 0.03563 0.03773 0.06218 0.08442 0.08575 0.08904 0.10022 0.10892 0.11522 0.11747 0.11907 0.12270 0.13281 0.13598 0.15005 0.15158 0.15714 0.16344 0.16666 0.17230 0.17855 0.18963 0.19157 0.20628 0.21551 0.21992 0.22269 0.25717 0.26710 0.27250 0.27444 0.27995 0.28419 0.28866 0.30400 0.30982 0.31370 0.32886 0.33139 0.34317 0.35865 0.37104 0.37992 0.38366 0.38900 0.41641 0.42469 0.44069 0.44486 0.47083 0.50302 0.51220 0.52041 0.52430 0.57686 0.61703 0.61820 0.64044 0.69110 0.69869 0.70424 0.72154 0.72436 0.73485 0.78386 0.80115 0.80918 0.82187 0.82387 0.83376 0.85655 0.86524 0.89116 0.89886 0.91086 0.92253 0.93924 0.94109 0.97982 1.01922 1.02595 1.03339 1.04182 1.05848 1.08929 1.09319 1.10461 1.12250 1.12978 1.13552 1.14279 1.17141 1.19332 1.23779 1.23972 1.25567 1.27828 1.34405 1.35420 1.75784 1.78328 1.79035 5.90239 5.90277 5.90323 5.90936 5.91079 5.91175 5.92683 5.92879 5.93273 8.64360 8.65705 8.66216 22.40451 22.46972 22.47981 22.52022 22.54436 22.55615 22.61277 22.62923 22.63148 41.53023 41.53817 41.54580 217.51404 217.53004 217.53457 1-A. Mulliken charges: 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 Cl Cl Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H -0.077074 -0.081746 -0.078344 -0.251976 -0.264882 -0.238326 0.082151 0.053155 0.067101 -0.428928 -0.428661 -0.427724 -0.582501 -0.582853 -0.582446 0.227313 0.226498 0.226811 0.240280 0.248877 0.241014 0.249682 0.250153 0.240594 0.273108 0.282244 0.272380 0.288809 0.282094 0.273195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C C C C C C -0.077074 -0.081746 -0.078344 -0.251976 -0.264882 -0.238326 0.309464 0.279653 0.293913 0.060229 0.062034 0.063023 -0.027149 -0.021663 -0.027157 0.00000 -6.06879414e-02 -1.48022097e-01 -1.70759070e+00 1.35676398e+02 2.88993162e-01 1.19748828e+02 1.68229424e+00 3.26377869e+00 1.32705607e+02 -11.2451 -6.0018 -0.0026 -0.0023 -0.0008 2.5305 20.0007 24.7818 35.4203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 19.8643 24.7274 35.4084 37.7823 67.3819 82.0759 123.6563 127.2801 149.6388 175.8635 185.2902 188.1353 257.6342 280.3244 324.1229 388.0467 403.7864 421.9693 445.3129 481.8970 503.2634 545.9591 571.6950 600.1145 603.4070 605.5610 685.2302 770.8613 774.4949 798.9445 814.8671 872.9346 892.7511 962.8093 964.8281 971.3671 978.7343 995.4015 1016.1072 1042.9906 1044.8156 1045.6496 1119.9033 1122.9333 1142.0015 1146.3968 1159.6509 1165.2145 1219.8813 1221.0370 1244.0214 1269.4468 1286.1508 1289.7371 1296.9896 1303.7658 1316.4158 1324.5827 1341.6509 1353.5755 1381.9707 1384.8057 1421.3508 1435.0989 1436.4776 1437.2254 1446.8389 1450.3876 1452.3743 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