Gaussian 09 GINC-KIMIK2021 CBGUSER 000239135 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.6645999999998 0 1 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7813.inp" -scrdir="/scratch/" chk=000239135.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 000239135 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 25 22 6 11 11 13 37 24 38 7 8 9 10 12 13 14 15 16 11 17 18 26 20 21 27 22 28 23 29 19 30 19 31 32 24 33 24 34 25 25 35 36 1.7295 1.4946 1.4021 1.1986 1.3629 0.9929 1.3653 0.9913 1.5296 1.5014 1.5187 1.4132 1.3845 1.415 1.4082 1.4035 1.401 1.4858 1.3858 1.4084 1.0887 1.4058 1.389 1.0949 1.3943 1.0893 1.3988 1.0942 1.4069 1.0908 1.396 1.0913 1.09 1.3985 1.0813 1.4078 1.0874 1.3968 1.3978 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 13 24 2 2 2 7 7 8 6 6 10 6 6 13 6 6 15 7 7 11 2 2 3 7 7 18 4 4 8 8 8 21 9 9 22 9 9 23 10 10 19 12 12 19 17 17 18 13 13 24 14 14 24 1 1 15 16 16 25 5 5 20 22 22 23 2 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 37 38 7 8 9 8 9 9 10 12 12 13 14 14 15 16 16 11 17 17 3 10 10 18 26 26 8 20 20 21 27 27 22 28 28 23 29 29 19 30 30 19 31 31 18 32 32 24 33 33 24 34 34 15 25 25 25 35 35 20 21 21 23 36 36 111.6273 112.7154 112.7047 102.7933 105.3486 107.4382 115.0249 110.0898 114.9921 109.2493 130.0951 120.6503 121.7865 120.8555 117.2395 119.0296 120.7936 120.1669 108.8051 121.5587 129.6332 119.0401 107.5211 133.4367 118.0328 121.4438 120.5223 117.1159 120.3171 122.56 122.1004 119.3601 118.5395 118.3885 120.8932 120.7118 120.1634 119.5054 120.3229 117.8379 120.9731 121.189 121.2112 119.0824 119.7063 120.7088 119.3881 119.9027 117.3226 121.0348 121.6404 118.5101 121.8484 119.6376 118.6913 118.8536 122.4551 120.477 119.7463 119.7767 122.3948 115.3635 122.2416 118.3456 120.7289 120.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 6 6 37 37 38 38 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 13 13 6 6 16 16 6 6 15 15 7 7 17 17 7 7 11 11 7 7 26 26 4 4 8 8 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 33 33 14 14 34 34 1 1 15 15 16 16 35 35 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 11 11 13 13 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 7 8 9 3 10 8 20 20 21 10 12 10 12 10 12 13 14 13 14 13 14 15 16 15 16 15 16 11 17 11 17 18 26 18 26 4 20 4 20 21 27 21 27 22 28 22 28 23 29 23 29 2 3 2 3 19 30 19 30 19 31 19 31 24 33 24 33 24 34 24 34 1 25 1 25 25 35 25 35 18 32 18 32 17 32 17 32 5 21 5 21 5 20 5 20 23 36 23 36 22 36 22 36 -0.6068 120.2004 -116.7445 -179.8171 0.6419 -178.3914 2.5434 -0.8594 179.2467 0.3377 -178.8083 -113.5882 67.2657 114.5592 -64.5868 78.5465 -97.3864 -169.0237 15.0434 -39.5404 144.5267 -172.702 8.442 76.0734 -102.7825 -55.7962 125.3478 0.022 -179.4121 179.2627 -0.1714 179.1792 -0.4485 0.1163 -179.5114 3.1551 -177.8024 179.2284 -1.7291 178.014 -2.0225 1.9021 -178.1345 -178.277 2.639 0.5863 -178.4977 178.2996 -2.7431 -0.5434 178.414 -0.405 -179.8523 178.9689 -0.4785 0.0399 179.9451 -179.2645 0.6407 0.0638 -179.8081 179.6951 -0.1768 179.849 -0.682 0.8362 -179.6947 -1.188 179.5373 178.8482 -0.4264 179.882 -0.1464 -1.0323 178.9393 0.0476 179.978 -178.9012 1.0293 0.1406 179.936 -179.7645 0.031 -0.196 -179.9904 179.6752 -0.1192 -179.9378 -0.051 0.5966 -179.5166 -179.8827 0.2231 -0.5916 179.5142 179.6347 -0.1907 -0.3369 179.8376 0.3843 -179.7907 -179.5462 0.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 14260 LenP2D= 45581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00670 0.00910 0.01317 0.01403 0.01444 0.01567 0.01756 0.01915 0.01990 0.02035 0.02038 0.02040 0.02069 0.02070 0.02072 0.02076 0.02092 0.02098 0.02106 0.02111 0.02112 0.02125 0.02128 0.02136 0.02140 0.02145 0.02151 0.02153 0.02164 0.02183 0.02537 0.04508 0.06025 0.07907 0.11753 0.14642 0.15372 0.15768 0.15944 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16008 0.16018 0.16037 0.16139 0.19974 0.21037 0.21920 0.21991 0.22395 0.22712 0.23127 0.23453 0.23575 0.24332 0.24699 0.24983 0.24998 0.25050 0.25319 0.25974 0.27112 0.28095 0.30558 0.30765 0.32240 0.32815 0.33776 0.34333 0.34440 0.34669 0.34735 0.34799 0.34831 0.34893 0.34942 0.35006 0.35132 0.35716 0.38885 0.41168 0.41335 0.41617 0.41725 0.42008 0.43228 0.44031 0.44225 0.44571 0.45213 0.45369 0.45509 0.45830 0.46102 0.46489 0.46872 0.47031 0.48956 0.49201 0.49705 0.51362 0.52037 0.98941 RFO step: Lambda=-3.85199805D-07. 1 2 3 0.00124136 0.00000155 0.00000000 0.00000165 0.00000095 0.00000095 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.45895 2.87974 2.69483 2.34980 2.64068 1.86914 2.64931 1.86945 2.90412 2.88840 2.90920 2.66240 2.65868 2.69235 2.67712 2.67660 2.67099 2.80704 2.66354 2.67555 2.06881 2.67116 2.65875 2.06705 2.65501 2.06853 2.66752 2.06521 2.66856 2.06878 2.68390 2.07026 2.06944 2.67246 2.07707 2.66765 2.06472 2.65859 2.67263 2.06972 2.06659 1.93121 1.94948 1.94603 1.78885 1.86564 1.89479 1.99357 1.91186 1.99456 1.91392 2.26867 2.10015 2.09872 2.13542 2.04654 2.07313 2.11820 2.08960 1.91423 2.13043 2.23813 2.13024 1.87459 2.27824 2.06305 2.11702 2.10305 2.04994 2.11650 2.11673 2.13826 2.07787 2.06705 2.07533 2.10688 2.10063 2.09615 2.08451 2.10201 2.05641 2.09736 2.12940 2.11572 2.08374 2.08370 2.10050 2.09579 2.08685 2.08752 2.09331 2.10234 2.07603 2.12471 2.08242 2.06944 2.07524 2.13849 2.10998 2.09234 2.08085 2.14104 2.04098 2.10117 2.05681 2.10841 2.11795 -0.05977 2.04214 -2.08151 -3.10241 0.05407 -3.10043 0.03697 -0.01017 3.12944 0.04365 -3.06518 -1.96729 1.20707 2.05302 -1.05581 1.16621 -1.89730 3.13173 0.06822 -0.93049 2.28919 -2.83580 0.37817 1.50687 -1.56234 -0.75547 2.45851 -0.01379 -3.12726 3.09872 -0.01475 3.12062 -0.00770 0.01478 -3.11354 0.05303 -3.08437 3.12042 -0.01698 3.08329 -0.05351 0.01757 -3.11922 -3.07342 0.09650 -0.00300 -3.11626 3.07152 -0.10450 0.00298 3.11015 -0.02483 3.13336 3.08642 -0.03858 0.00339 3.13867 -3.10448 0.03080 -0.00420 -3.14029 3.12423 -0.01186 -3.12861 0.00726 0.00864 -3.13868 -0.00953 3.13972 3.12730 -0.00664 -3.13311 0.00397 -0.01974 3.11734 -0.00383 3.13263 -3.11064 0.02582 0.00731 3.13995 -3.12784 0.00480 -0.00696 -3.13965 3.12912 -0.00356 3.13955 0.00000 0.00371 -3.13583 -3.13931 0.00035 -0.00518 3.13448 3.13235 -0.00324 -0.00471 -3.14030 0.00458 3.14014 -3.13192 0.00364 -0.00009 0.00003 0.00004 0.00017 -0.00003 -0.00003 0.00006 -0.00001 0.00005 0.00011 -0.00007 -0.00003 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00007 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00007 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00018 -0.00007 0.00023 -0.00016 -0.00002 -0.00008 0.00010 0.00005 -0.00019 0.00014 0.00017 -0.00008 -0.00010 0.00006 -0.00007 0.00000 0.00007 0.00015 -0.00023 0.00006 0.00007 -0.00013 -0.00011 0.00027 -0.00015 0.00011 -0.00006 -0.00005 -0.00059 -0.00072 -0.00104 0.00041 0.00045 0.00316 0.00303 -0.00042 -0.00022 0.00053 0.00044 0.00086 0.00077 0.00052 0.00042 -0.00139 -0.00064 -0.00167 -0.00093 -0.00101 -0.00027 0.00152 0.00088 0.00150 0.00086 0.00109 0.00045 -0.00030 -0.00026 -0.00022 -0.00018 0.00030 0.00020 0.00019 0.00010 0.00007 0.00021 -0.00062 -0.00048 -0.00005 -0.00061 0.00069 0.00013 -0.00011 -0.00010 0.00052 0.00054 0.00017 0.00035 -0.00047 -0.00029 -0.00009 -0.00005 -0.00013 -0.00009 0.00006 0.00000 0.00011 0.00005 -0.00011 -0.00004 -0.00001 0.00006 0.00032 0.00035 0.00018 0.00021 -0.00059 -0.00040 -0.00003 0.00016 -0.00037 -0.00016 -0.00038 -0.00017 0.00004 0.00023 -0.00014 0.00005 0.00002 0.00000 0.00008 0.00006 0.00000 0.00002 -0.00007 -0.00005 0.00014 -0.00006 0.00011 -0.00009 0.00007 0.00026 -0.00012 0.00007 -0.00005 0.00019 -0.00026 -0.00003 0.00032 0.00009 0.00014 -0.00010 -0.00049 0.00017 0.00011 0.00015 -0.00014 -0.00010 0.00011 -0.00003 0.00018 0.00045 -0.00032 -0.00011 0.00000 0.00012 -0.00013 -0.00021 0.00014 0.00012 -0.00003 0.00004 0.00004 -0.00013 0.00008 -0.00002 0.00015 0.00016 0.00001 -0.00001 0.00006 0.00004 0.00008 0.00000 0.00002 0.00006 0.00024 -0.00001 0.00006 0.00010 -0.00003 0.00002 0.00012 -0.00013 0.00003 -0.00016 0.00000 -0.00011 -0.00018 -0.00019 0.00066 -0.00020 0.00004 -0.00014 0.00010 -0.00041 0.00026 0.00007 -0.00006 0.00009 0.00000 -0.00003 -0.00004 0.00008 0.00023 0.00009 -0.00033 -0.00001 0.00006 -0.00005 0.00009 0.00013 -0.00022 0.00001 0.00014 -0.00014 0.00034 -0.00005 -0.00030 -0.00016 -0.00006 0.00022 0.00000 0.00034 -0.00035 -0.00009 -0.00009 0.00018 0.00004 -0.00029 0.00026 0.00031 -0.00019 -0.00012 0.00006 -0.00005 -0.00002 0.00018 0.00029 -0.00047 0.00005 0.00011 -0.00015 -0.00006 0.00029 -0.00024 0.00025 -0.00014 -0.00011 -0.00042 -0.00068 -0.00109 0.00007 0.00042 0.00403 0.00373 -0.00049 -0.00038 0.00026 0.00013 0.00048 0.00035 0.00033 0.00020 -0.00139 -0.00010 -0.00156 -0.00027 -0.00096 0.00033 0.00026 -0.00019 0.00002 -0.00043 -0.00013 -0.00059 -0.00002 -0.00025 0.00009 -0.00014 0.00029 0.00008 0.00015 -0.00006 0.00024 0.00054 -0.00098 -0.00068 -0.00057 -0.00108 0.00070 0.00019 -0.00022 0.00012 0.00023 0.00057 0.00021 0.00035 -0.00025 -0.00010 -0.00025 0.00014 0.00000 0.00038 0.00008 0.00003 -0.00020 -0.00025 -0.00009 -0.00008 0.00011 0.00013 0.00067 0.00044 0.00036 0.00013 -0.00039 -0.00051 0.00012 0.00000 -0.00010 0.00000 -0.00044 -0.00034 0.00004 0.00019 -0.00010 0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00002 0.00002 0.00000 0.00009 -0.00003 0.00032 0.00020 -0.00007 0.00004 0.00005 0.00016 -0.00010 0.00003 -0.00020 -0.00007 0.00018 0.00005 0.00004 -0.00010 3.45846 2.87991 2.69494 2.34995 2.64053 1.86904 2.64942 1.86942 2.90430 2.88885 2.90888 2.66229 2.65868 2.69248 2.67700 2.67639 2.67113 2.80716 2.66351 2.67559 2.06885 2.67104 2.65883 2.06704 2.65516 2.06869 2.66753 2.06520 2.66862 2.06883 2.68398 2.07026 2.06946 2.67252 2.07732 2.66763 2.06478 2.65868 2.67260 2.06974 2.06671 1.93108 1.94951 1.94588 1.78885 1.86553 1.89461 1.99338 1.91253 1.99436 1.91396 2.26853 2.10025 2.09832 2.13568 2.04660 2.07306 2.11829 2.08960 1.91420 2.13038 2.23821 2.13047 1.87468 2.27791 2.06304 2.11707 2.10300 2.05003 2.11663 2.11651 2.13827 2.07801 2.06690 2.07567 2.10683 2.10033 2.09599 2.08445 2.10223 2.05641 2.09770 2.12905 2.11563 2.08366 2.08389 2.10054 2.09550 2.08711 2.08782 2.09312 2.10222 2.07609 2.12466 2.08240 2.06963 2.07553 2.13802 2.11003 2.09245 2.08070 2.14098 2.04127 2.10093 2.05706 2.10827 2.11784 -0.06018 2.04146 -2.08260 -3.10234 0.05449 -3.09640 0.04070 -0.01066 3.12906 0.04391 -3.06505 -1.96681 1.20742 2.05335 -1.05561 1.16482 -1.89740 3.13017 0.06796 -0.93145 2.28952 -2.83554 0.37798 1.50690 -1.56277 -0.75560 2.45792 -0.01381 -3.12751 3.09880 -0.01489 3.12090 -0.00762 0.01492 -3.11360 0.05327 -3.08384 3.11944 -0.01766 3.08272 -0.05459 0.01828 -3.11903 -3.07365 0.09662 -0.00277 -3.11569 3.07173 -0.10415 0.00273 3.11004 -0.02508 3.13350 3.08642 -0.03819 0.00347 3.13869 -3.10468 0.03055 -0.00429 -3.14036 3.12434 -0.01173 -3.12794 0.00770 0.00899 -3.13855 -0.00992 3.13920 3.12741 -0.00665 -3.13321 0.00397 -0.02018 3.11700 -0.00379 3.13282 -3.11074 0.02586 0.00729 3.13994 -3.12782 0.00484 -0.00693 -3.13962 3.12914 -0.00356 3.13963 -0.00003 0.00403 -3.13563 -3.13938 0.00039 -0.00513 3.13463 3.13225 -0.00321 -0.00491 -3.14037 0.00475 3.14018 -3.13188 0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000028 0.006944 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.544341e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 25 22 6 11 11 13 37 24 38 7 8 9 10 12 13 14 15 16 11 17 18 26 20 21 27 22 28 23 29 19 30 19 31 32 24 33 24 34 25 25 35 36 1.8304 1.5239 1.426 1.2435 1.3974 0.9891 1.402 0.9893 1.5368 1.5285 1.5395 1.4089 1.4069 1.4247 1.4167 1.4164 1.4134 1.4854 1.4095 1.4158 1.0948 1.4135 1.4069 1.0938 1.405 1.0946 1.4116 1.0929 1.4121 1.0948 1.4203 1.0955 1.0951 1.4142 1.0991 1.4117 1.0926 1.4069 1.4143 1.0953 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 13 24 2 2 2 7 7 8 6 6 10 6 6 13 6 6 15 7 7 11 2 2 3 7 7 18 4 4 8 8 8 21 9 9 22 9 9 23 10 10 19 12 12 19 17 17 18 13 13 24 14 14 24 1 1 15 16 16 25 5 5 20 22 22 23 2 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 37 38 7 8 9 8 9 9 10 12 12 13 14 14 15 16 16 11 17 17 3 10 10 18 26 26 8 20 20 21 27 27 22 28 28 23 29 29 19 30 30 19 31 31 18 32 32 24 33 33 24 34 34 15 25 25 25 35 35 20 21 21 23 36 36 110.6502 111.6972 111.4994 102.4937 106.8934 108.5633 114.2233 109.5417 114.2797 109.6595 129.9852 120.3296 120.2479 122.3507 117.2579 118.7814 121.3639 119.7253 109.6773 122.0645 128.2351 122.0537 107.406 130.5336 118.2038 121.2961 120.4957 117.4529 121.2668 121.2799 122.5132 119.0532 118.4331 118.9076 120.7152 120.3571 120.1007 119.4335 120.4362 117.8234 120.1699 122.0057 121.222 119.3898 119.3875 120.35 120.08 119.568 119.6059 119.9379 120.4555 118.9477 121.7369 119.314 118.5704 118.9027 122.5264 120.8928 119.8824 119.2242 122.6723 116.9396 120.3879 117.8464 120.803 121.3497 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 6 6 37 37 38 38 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 13 13 6 6 16 16 6 6 15 15 7 7 17 17 7 7 11 11 7 7 26 26 4 4 8 8 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 33 33 14 14 34 34 1 1 15 15 16 16 35 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 11 11 13 13 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 7 8 9 3 10 8 20 20 21 10 12 10 12 10 12 13 14 13 14 13 14 15 16 15 16 15 16 11 17 11 17 18 26 18 26 4 20 4 20 21 27 21 27 22 28 22 28 23 29 23 29 2 3 2 3 19 30 19 30 19 31 19 31 24 33 24 33 24 34 24 34 1 25 1 25 25 35 25 35 18 32 18 32 17 32 17 32 5 21 5 21 5 20 5 20 23 36 23 36 22 36 22 -3.4243 117.0061 -119.2618 -177.7548 3.0979 -177.6416 2.1184 -0.5828 179.3036 2.5009 -175.6217 -112.7174 69.16 117.6294 -60.4932 66.8188 -108.7072 179.4348 3.9088 -53.3129 131.1612 -162.4794 21.6678 86.3374 -89.5154 -43.2851 140.8621 -0.7902 -179.1786 177.5433 -0.8451 178.7982 -0.4412 0.8466 -178.3929 3.0383 -176.7216 178.787 -0.973 176.6595 -3.0657 1.0069 -178.7182 -176.0942 5.529 -0.1719 -178.5487 175.9853 -5.9875 0.171 178.1982 -1.4224 179.5285 176.8389 -2.2103 0.1943 179.8325 -177.8737 1.7644 -0.2407 -179.9251 179.0051 -0.6793 -179.256 0.4158 0.4948 -179.8334 -0.5458 179.8926 179.181 -0.3807 -179.5138 0.2274 -1.131 178.6102 -0.2195 179.4864 -178.2267 1.4792 0.4189 179.9058 -179.2121 0.2747 -0.399 -179.8885 179.2854 -0.204 179.8828 0.0002 0.2127 -179.6699 -179.8693 0.0198 -0.2969 179.5922 179.4705 -0.1859 -0.2699 -179.9262 0.2622 179.9166 -179.4455 -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 = 0.0001|-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|-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 0 0 0 0 0 0 0 0 339.6645999999998 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.405976 0.000000 8.355403 2.243638 0.000000 5.092702 3.207687 5.357970 0.000000 8.195428 6.206642 7.811661 4.819123 0.000000 5.207433 1.494569 3.516403 2.828576 5.672895 0.000000 5.668377 2.363466 3.538814 4.330168 6.452551 1.529632 0.000000 5.561921 2.382409 4.390676 2.370131 4.172671 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8.802771 9.429659 2.542350 3.244534 7.834745 8.954145 1.990154 8.866952 7.395624 5.362109 6.102980 8.396922 9.734961 9.360981 10.376684 2.385228 3.572300 9.877685 9.722947 4.704772 0.000000 0.2072110 0.1945170 0.1362709 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= 271 273 273 273 273 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 14200 LenP2D= 45193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 270 271 272 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1528.99864238437 -1529.01110883107 -0.012466446698 -1529.26845822515 -0.257349394079 -1529.27503831221 -0.006580087057 -1529.40394106479 -0.128902752581 -1529.42146280927 -0.017521744484 -1529.42315366277 -0.001690853497 -1529.42362930363 -0.000475640861 -1529.42368123289 -0.000051929259 -1529.42383721309 -0.000155980204 -1529.42383628781 0.000000925285 -1529.42383786032 -0.000001572510 -1529.42383799308 -0.000000132763 -1529.42383803740 -0.000000044321 -1529.42383804159 -0.000000004191 -1529.42383804192 -0.000000000331 -1529.42383804197 -0.000000000047 -1529.42383804201 -0.000000000035 -1529.42383804 18 1.524275343731e+03 -8.119718930241e+03 2.800632239360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12572157e+00 -3.40638049e-01 -8.85845937e-01 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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016826006 -0.023917235 -0.035620724 0.009237247 -0.005027918 0.004149814 -0.037964720 0.033344859 0.056070971 0.002761829 -0.023325269 0.020238114 0.029336794 0.012780038 -0.003245947 -0.003211147 -0.000742489 0.003282461 0.001427909 0.003670252 0.014677099 0.006245283 0.002647130 -0.009874382 -0.000049160 0.000948660 -0.001050209 0.014395997 -0.007540660 0.004231895 0.020732776 -0.020775253 -0.044823563 0.001624753 -0.003609137 -0.010139618 0.001446201 0.006444102 -0.006668672 -0.009320368 0.001447240 -0.003435346 -0.002205053 0.003321236 0.000446629 -0.006591138 0.004977723 0.008498002 -0.012393578 0.006969741 -0.000482552 0.005318181 -0.005513152 -0.011986902 -0.012067356 0.007673374 0.002919290 -0.013382036 0.003912341 -0.004308275 0.002537659 0.002621574 0.000181662 -0.008195898 0.012784585 0.017615528 -0.003774795 -0.002211061 0.006872639 -0.007430154 0.001253013 -0.002605208 -0.000886598 -0.007314714 0.002231768 0.002215082 -0.001473920 -0.002582187 0.000198523 -0.000943614 -0.000147532 0.002402850 0.000741413 -0.002647432 0.001205957 -0.000680541 -0.001179497 -0.001567061 0.001269660 0.002073692 -0.000684900 -0.000066835 -0.002831097 -0.002713561 0.001200337 -0.002027443 0.009181727 -0.004303128 0.004699890 0.001664608 0.002744526 -0.001435479 -0.001226748 -0.002051562 0.002583621 0.000373915 -0.003522003 -0.000776994 -0.003721030 0.000920526 -0.001495902 -0.001747996 0.001346163 -0.001408113 0.056070971 0.011765715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1529.44121378888 -1529.44141504961 -0.000201260737 -1529.44140126032 0.000013789297 -1529.44141687421 -0.000015613895 -1529.44147981795 -0.000062943742 -1529.44147938914 0.000000428816 -1529.44148021300 -0.000000823861 -1529.44148035090 -0.000000137901 -1529.44148049871 -0.000000147808 -1529.44148049983 -0.000000001124 -1529.44148049997 -0.000000000140 -1529.44148050004 -0.000000000071 -1529.44148050001 0.000000000030 -1529.44148050 13 1.523006434051e+03 -8.054544215721e+03 2.768727713355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702841 -18.808780 -18.806483 -18.801303 -18.759896 -10.027455 -9.999533 -9.989237 -9.987589 -9.969789 -9.943450 -9.936938 -9.934520 -9.934269 -9.933472 -9.932367 -9.930739 -9.928835 -9.926479 -9.923011 -9.921619 -9.921395 -9.919682 -9.911645 -9.911636 -9.181865 -7.007547 -6.993942 -6.993618 -1.001026 -0.988639 -0.986577 -0.938211 -0.814361 -0.808049 -0.794002 -0.767030 -0.737526 -0.715177 -0.700185 -0.694630 -0.689611 -0.672805 -0.639665 -0.598678 -0.594400 -0.570216 -0.565431 -0.551464 -0.542253 -0.521736 -0.513693 -0.498831 -0.478084 -0.473158 -0.460650 -0.439476 -0.436285 -0.433020 -0.421600 -0.411317 -0.408211 -0.407091 -0.395533 -0.389059 -0.383834 -0.381327 -0.371918 -0.363635 -0.357980 -0.349847 -0.343813 -0.342713 -0.340945 -0.333800 -0.330619 -0.323771 -0.319130 -0.311565 -0.308385 -0.287243 -0.283990 -0.270069 -0.258253 -0.252149 -0.248898 -0.234060 -0.230045 -0.225750 -0.220701 -0.203839 -0.093093 -0.068563 -0.053172 -0.047706 -0.046653 -0.041025 -0.017231 -0.002949 0.011876 0.025476 0.047210 0.066191 0.079266 0.082277 0.089917 0.101880 0.104762 0.110137 0.122728 0.123995 0.127062 0.131541 0.136684 0.145964 0.151460 0.154240 0.158477 0.161982 0.172426 0.180996 0.186518 0.195920 0.202995 0.207189 0.214706 0.221866 0.230911 0.232821 0.242868 0.245065 0.253043 0.258156 0.262573 0.269338 0.272012 0.277909 0.288599 0.294229 0.299540 0.302864 0.311115 0.317648 0.319591 0.320824 0.332493 0.336645 0.340417 0.345484 0.349971 0.352071 0.354140 0.357032 0.364003 0.368252 0.372884 0.374999 0.381990 0.390369 0.393729 0.397420 0.406514 0.410957 0.412786 0.418603 0.423746 0.429383 0.432016 0.436944 0.449936 0.459171 0.462900 0.471477 0.476902 0.484239 0.499225 0.501667 0.507208 0.522254 0.528816 0.537727 0.539921 0.552170 0.560642 0.564653 0.586121 0.595527 0.601601 0.605230 0.608293 0.621701 0.634201 0.636103 0.652380 0.654417 0.660350 0.678599 0.685895 0.688398 0.691922 0.693792 0.703834 0.719168 0.731764 0.754314 0.763901 0.779320 0.783013 0.792327 0.808876 0.816114 0.842275 0.847995 0.858489 0.874512 0.884360 0.899433 0.909179 0.916907 0.928642 0.932525 0.941476 0.954379 0.956535 0.971586 0.973703 0.980215 1.002193 1.021805 1.044404 1.055650 1.063705 1.080711 1.093405 1.116848 1.139024 1.152577 1.164570 1.175619 1.201390 1.248434 1.255802 1.289703 1.300911 1.310097 1.322537 1.385373 1.389804 1.461372 1.469186 1.495074 1.696721 1.714056 1.782540 1.841661 5.876212 5.909332 5.911596 8.818097 22.238575 22.364566 22.369307 22.481090 22.528801 22.530008 22.545735 22.564342 22.575107 22.592881 22.646434 22.654054 22.664072 22.688772 22.695791 22.698041 22.734491 22.765208 22.778474 22.798597 41.498349 41.532758 41.545421 41.584761 217.721031 137.016889 29.116799 29.116168 29.115094 29.116869 15.955418 15.957406 15.955507 15.957113 15.956073 15.951304 15.951112 15.954043 15.955785 15.954514 15.954061 15.956050 15.953374 15.953198 15.954216 15.954698 15.953153 15.955697 15.954111 15.954131 21.398096 20.479190 20.497453 20.497475 2.430287 2.565147 2.596775 2.688239 1.755168 1.678407 1.629540 2.201535 1.773980 1.689634 1.661191 1.682088 1.739299 1.998407 1.805890 1.578737 1.625258 1.634812 1.599497 1.620777 1.759826 1.436976 1.529329 1.712584 1.252609 1.535885 1.521140 1.431424 1.434739 1.440430 1.447478 1.322484 1.302641 1.514281 1.377059 1.415969 1.660689 1.420665 2.032457 1.585302 1.530515 1.620055 1.713587 1.553017 1.348243 1.545028 1.650390 1.689209 1.597446 2.198452 2.088475 1.765294 1.675660 2.382680 1.991083 1.250306 1.659843 1.317695 2.155000 1.825541 1.645799 1.766268 1.771194 1.421400 1.575674 1.700289 1.539324 1.647544 2.637445 1.988973 1.414273 1.535034 2.297381 1.780696 1.590579 1.450931 1.727487 1.927233 1.513256 1.400379 1.374872 1.238597 1.400935 1.317225 1.781155 1.544614 1.512100 1.769170 1.893959 1.727645 1.731898 2.004061 1.617692 1.205741 1.474439 1.817648 1.236036 1.271484 1.410035 1.251269 1.434514 1.327107 1.736049 1.462573 1.331572 1.346431 1.444675 1.424107 1.516425 1.831438 1.877518 1.716874 1.777883 1.537921 1.477403 1.695938 1.579342 1.725138 1.827824 1.973569 1.917080 1.716611 1.727511 1.786651 1.564460 1.975242 1.671842 1.996945 2.064377 1.661328 2.198909 1.768022 1.823515 2.060219 1.816947 2.027308 2.156173 1.701918 2.201700 2.099232 2.339994 2.179964 1.871296 2.257016 2.242411 1.939200 2.087653 2.020528 2.028381 2.011358 2.037794 2.134206 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97459 1.01033 1.08673 0.93102 1.79754 1.79830 1.79173 0.22814 0.22769 0.22841 0.85244 0.86634 0.78028 0.88498 0.87990 0.76932 1.13251 0.85909 0.95559 0.94124 1.11473 1.17473 1.09008 0.30864 0.36552 0.30869 1.13254 0.85912 0.97990 0.85029 1.17231 1.05784 1.14170 0.38465 0.34399 0.27926 1.13230 0.85940 0.94866 0.90581 1.15277 1.17544 1.12820 0.35825 0.40889 0.34914 1.13231 0.85943 0.94949 0.89822 0.98998 1.23550 1.22871 0.22196 0.46406 0.44449 1.17445 0.81350 0.72856 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0.04112 0.15674 0.15742 1.17442 0.81415 0.75601 0.54121 0.89041 0.80459 0.90758 0.15164 0.18261 -0.00363 1.17422 0.81413 0.73173 0.56280 0.90499 0.88084 0.88413 0.18232 0.20676 0.23444 1.17429 0.81413 0.74357 0.55768 0.89344 0.87919 0.87192 0.07153 0.21060 0.20150 1.17451 0.81391 0.74815 0.67597 0.82017 0.91018 0.79990 0.14619 -0.02465 0.04431 1.17441 0.81412 0.75607 0.52759 0.81239 0.92336 0.86796 0.19567 0.00147 0.12806 1.17449 0.81398 0.77780 0.32431 0.80489 0.83910 0.87633 -0.04109 0.05248 0.05434 1.17438 0.81409 0.75241 0.54432 0.81530 0.94664 0.85521 0.14414 0.15527 0.05726 0.51409 0.22852 0.51503 0.22965 0.51102 0.21473 0.51221 0.21772 0.51072 0.21918 0.51464 0.24935 0.51442 0.24780 0.51101 0.27284 0.51058 0.23252 0.51479 0.25300 0.51157 0.23196 0.48274 0.15655 0.48430 0.15829 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 31 32 33 34 35 36 37 38 Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.075586 -0.250824 -0.201593 -0.418867 -0.424162 -0.038687 0.266102 0.297467 0.502088 0.067123 0.063405 -0.358287 0.229698 -0.314722 -0.361367 -0.398253 -0.372799 -0.232930 -0.218986 -0.576368 -0.417858 -0.108634 -0.201102 0.323380 -0.259020 0.257396 0.255322 0.274250 0.270074 0.270100 0.236012 0.237781 0.216155 0.256898 0.232208 0.256473 0.360710 0.357403 0.00000 8.29039056e-01 -2.82731720e-01 -8.08659701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1072 -0.7186 -2.0554 3.0301 -121.9032 -156.0710 -154.3332 1.5222 22.4987 -16.0255 22.1993 -11.9685 -10.2307 1.5222 22.4987 -16.0255 75.0157 60.7354 2.6969 -51.7387 56.0212 49.3115 2.1883 11.5990 37.3160 35.4651 -3651.2903 -4832.3735 -1845.4605 -2.9860 432.5612 83.7265 -299.3360 215.2075 -254.8292 -1617.7400 -1035.0084 -1179.0121 -75.1390 65.9049 45.3010 0 -1529.4414805 4.054E-9 6.002E-5 16.5046022,-8.8983085,-7.6062938,1.1316955,16.7272266,-11.9145541 C01 [X(C20H13Cl1O4)] 0.8290391 -0.2827317 -0.8086597 @ -0.000043484 0.000048166 0.000060748 0.000039467 -0.000047862 0.000047938 -0.000108154 0.000085354 0.000107791 0.000042465 -0.000034355 -0.000045330 0.000075875 0.000011635 -0.000004086 -0.000101074 -0.000174970 -0.000011086 -0.000059386 0.000098436 0.000014970 0.000099794 0.000093525 -0.000151501 0.000069888 0.000075417 -0.000048343 -0.000012820 -0.000023419 -0.000040122 0.000109907 -0.000062346 -0.000109096 0.000015440 -0.000014272 0.000009126 0.000043805 -0.000067666 0.000107068 -0.000041064 -0.000009827 0.000071995 -0.000122307 0.000055252 0.000147076 -0.000025497 -0.000024107 0.000062580 0.000032271 0.000000913 0.000045252 0.000006052 0.000000466 -0.000032802 -0.000008067 0.000003301 -0.000020392 -0.000148590 -0.000003995 -0.000091585 0.000000101 -0.000028837 0.000034127 0.000134095 -0.000139524 -0.000185467 0.000017458 -0.000006118 -0.000019554 0.000006589 0.000042063 -0.000010089 -0.000048831 0.000088766 0.000062599 0.000004046 0.000002022 -0.000013992 0.000015953 0.000000615 -0.000011866 0.000040978 0.000003241 -0.000024136 -0.000000920 0.000018128 -0.000009610 -0.000029465 0.000011234 -0.000026469 0.000016742 -0.000007582 -0.000004763 -0.000009074 0.000016562 0.000020155 0.000052498 -0.000025365 0.000043291 0.000003448 0.000006963 -0.000010959 -0.000004849 -0.000015799 -0.000007131 -0.000001757 -0.000029659 -0.000004194 -0.000049306 0.000055040 0.000034557 -0.000012227 -0.000001398 0.000013300 339.6645999999998 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239135 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H13ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.6645999999998 0 1 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8431.inp" -scrdir="/scratch/" chk=000239135-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 000239135 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000223 0.000072 0.058669 0.016594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.411803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.3685817337 284 664 284 91 91 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 38 38 38 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 0 0 0 0 0 0 0 0 339.6645999999998 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.556277 0.000000 8.672229 2.337079 0.000000 5.413948 3.021676 5.207612 0.000000 8.005260 6.344237 7.962449 4.919375 0.000000 5.326703 1.523891 3.609655 2.840861 5.779694 0.000000 5.884677 2.386889 3.580767 4.368602 6.559294 1.536793 0.000000 5.541109 2.451976 4.498905 2.412103 4.252783 1.528474 2.574002 0.000000 4.110843 2.487159 4.576071 2.854827 6.603216 1.539484 2.512862 2.577084 0.000000 7.160843 2.346785 2.480617 5.068190 7.318294 2.409050 1.408881 3.477092 3.468391 0.000000 7.541546 1.426042 1.243460 4.434585 7.200835 2.426643 2.366602 3.434775 3.485554 1.485423 0.000000 5.634871 3.774886 4.861463 5.343912 6.961377 2.668306 1.406912 3.383549 3.234673 2.442589 3.699549 0.000000 5.624279 3.075515 5.211988 1.397387 3.746590 2.561263 3.899231 1.424732 3.116101 4.704820 4.322141 4.743253 0.000000 6.259360 3.482427 5.096917 3.692234 3.687297 2.580805 2.925581 1.416674 3.759816 3.781148 4.068443 3.351697 2.426036 0.000000 2.789986 3.791287 5.932120 3.298963 6.481963 2.544778 3.300267 3.014343 1.416397 4.526415 4.786017 3.504645 3.405072 3.973444 0.000000 4.626750 2.814599 4.507440 3.484763 7.818244 2.575428 3.362148 3.799656 1.413427 3.906861 3.659131 4.171915 4.152270 5.050481 2.447301 0.000000 8.108352 3.719976 3.170246 6.471912 8.346305 3.758891 2.465767 4.744722 4.704951 1.409485 2.604735 2.867718 6.040778 4.779857 5.645315 5.052634 0.000000 6.778405 4.737846 5.237284 6.680193 8.023511 3.907260 2.422156 4.657047 4.514860 2.787739 4.257910 1.415840 6.057779 4.424445 4.841836 5.244960 2.457248 0.000000 7.927799 4.722284 4.555750 7.161927 8.654343 4.334487 2.817076 5.216306 5.121288 2.416364 3.842003 2.471116 6.608939 5.035217 5.762273 5.622182 1.412142 1.420258 0.000000 6.377537 4.347168 6.295461 2.449716 2.471044 3.868402 5.045870 2.473700 4.473568 5.839695 5.487937 5.745034 1.413519 2.808037 4.533025 5.543870 7.100558 7.011615 7.604688 0.000000 6.950235 4.647962 6.199156 4.223675 2.398230 3.883100 4.329905 2.475706 4.948602 5.116259 5.288251 4.649892 2.826639 1.406949 4.979419 6.251102 6.051023 5.643623 6.268605 2.452038 0.000000 1.830398 4.902631 6.957475 4.179714 7.611931 3.833000 4.506286 4.383620 2.429823 5.650832 5.880845 4.579418 4.571890 5.360113 1.404968 2.796398 6.687638 5.790954 6.735733 5.633024 6.296127 0.000000 4.105398 4.217878 5.819345 4.338644 8.772833 3.868330 4.564704 4.962433 2.447777 5.187146 5.032205 5.113442 5.157504 6.202140 2.823696 1.411590 6.213252 6.138036 6.628099 6.474524 7.341037 2.416259 0.000000 6.997858 4.992223 6.723247 3.731849 1.401955 4.378956 5.212356 2.851972 5.230104 6.004258 5.890546 5.700454 2.444003 2.427941 5.206164 6.449763 7.098864 6.830309 7.452943 1.414204 1.411658 6.407472 7.450635 0.000000 2.796221 5.110313 6.946177 4.658373 8.700119 4.384019 5.057063 5.221484 2.846619 5.959946 6.018476 5.304499 5.354739 6.352806 2.465520 2.458223 6.964211 6.396326 7.147171 6.533310 7.380847 1.406864 1.414296 7.452303 0.000000 4.802805 4.337618 5.763561 5.285100 6.707773 2.973009 2.185890 3.417543 3.218172 3.442154 4.551100 1.094770 4.652448 3.358865 3.024659 4.314630 3.962322 2.185477 3.462259 5.559114 4.520610 4.025297 5.065664 5.498413 4.962503 0.000000 6.565253 3.715929 4.994110 4.576171 4.550919 2.786605 2.512253 2.169907 4.030408 3.300930 3.945836 2.665751 3.420804 1.093838 4.284264 5.281923 4.051413 3.520908 4.126173 3.901748 2.154413 5.660090 6.450021 3.412444 6.630061 2.830227 0.000000 2.910170 4.175569 6.340103 3.466872 5.717334 2.749362 3.390510 2.719139 2.188194 4.744823 5.141749 3.375559 3.166983 3.371501 1.094620 3.444477 5.818454 4.742974 5.802486 4.059197 4.224705 2.174077 3.918026 4.510625 3.450878 2.681949 3.711361 0.000000 5.719168 2.415210 3.688392 3.758321 8.145771 2.777995 3.479814 4.091273 2.170319 3.618490 3.062489 4.515923 4.460236 5.332538 3.434597 1.092865 4.738176 5.442119 5.541934 5.862225 6.556132 3.888933 2.179430 6.771637 3.448226 4.891528 5.525835 4.345308 0.000000 9.103475 4.221125 3.004858 7.142323 9.051671 4.581300 3.451451 5.560445 5.544069 2.176257 2.887583 3.962170 6.778000 5.615416 6.596047 5.720674 1.094754 3.461708 2.198032 7.821183 6.825674 7.610614 6.886542 7.836067 7.768823 5.056759 4.927183 6.828283 5.226524 0.000000 6.942134 5.778428 6.327062 7.511354 8.548311 4.825750 3.416345 5.458973 5.288191 3.883217 5.352146 2.174212 6.839882 5.099278 5.378078 6.049290 3.443660 1.095535 2.178159 7.712408 6.202224 6.203133 6.795179 7.431717 6.878939 2.509088 4.161820 5.179651 6.353428 4.363577 0.000000 8.827875 5.754627 5.317670 8.253742 9.566942 5.428500 3.912019 6.284089 6.183754 3.416561 4.765228 3.455474 7.683395 6.011482 6.788855 6.618594 2.177973 2.179758 1.095099 8.642307 7.178131 7.700671 7.562263 8.416053 8.075725 4.356344 5.043725 6.817147 6.503424 2.541316 2.498239 0.000000 6.750416 5.078395 7.013690 2.698214 2.738051 4.741218 6.028463 3.465420 5.155337 6.789797 6.297581 6.768255 2.181028 3.907157 5.166812 6.084881 8.090359 8.063678 8.648945 1.099141 3.449572 6.098359 6.893262 2.187201 6.918124 6.548322 5.000856 4.772495 6.396607 8.775039 8.767955 9.697321 0.000000 7.691810 5.535680 6.866315 5.316218 2.598797 4.768029 4.951961 3.469233 5.880702 5.669731 5.993823 5.071331 3.919142 2.188726 5.855257 7.205005 6.411369 5.869285 6.486609 3.436028 1.092603 7.161793 8.297905 2.167221 8.298931 4.939875 2.502712 5.024507 7.503210 7.161389 6.304721 7.288731 4.344154 0.000000 4.966746 4.837063 6.135306 5.114199 9.734410 4.748247 5.385518 5.910169 3.439146 5.805906 5.527711 5.987496 6.056212 7.179570 3.918929 2.175478 6.748851 6.894816 7.241414 7.379314 8.333548 3.410447 1.095250 8.413270 2.170793 6.032328 7.410672 5.013199 2.511019 7.299002 7.564406 8.114932 7.734577 9.302749 0.000000 2.927635 6.173330 7.945237 5.584935 9.602712 5.477314 6.106468 6.281969 3.940160 6.992275 7.059071 6.263112 6.342303 7.395246 3.452826 3.454773 7.936521 7.287788 8.060575 7.458700 8.380173 2.179666 2.192149 8.401428 1.093594 5.863801 7.672663 4.347301 4.360051 8.724474 7.684691 8.940579 7.763229 9.287668 2.518079 0.000000 5.846539 3.896273 5.960511 0.989106 4.906860 3.826589 5.350743 3.258957 3.769513 6.019080 5.296246 6.308874 1.988215 4.411395 4.070413 4.274316 7.424075 7.653434 8.138343 2.513705 4.694006 4.780190 4.963681 3.918186 5.209742 6.200445 5.376870 4.195292 4.525662 8.059402 8.469236 9.228600 2.332811 5.768403 5.657365 6.032134 0.000000 8.194424 6.715221 8.397198 4.916053 0.989268 6.239550 7.182743 4.733478 6.935503 7.939570 7.683753 7.670537 3.944244 4.413832 6.799869 8.069731 9.047491 8.802771 9.429660 2.542350 3.244534 7.834744 8.954145 1.990154 8.866952 7.395624 5.362109 6.102980 8.396923 9.734961 9.360981 10.376684 2.385228 3.572300 9.877685 9.722946 4.704772 0.000000 C20H13ClO4 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 0 0 0 0 0 0 0 0 339.6645999999998 AuxInfo=1/0/N:19,18,23,16,25,17,12,21,14,15,20,9,22,24,10,7,8,13,11,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:38ClOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s2s3s10;s7;s4s8;s8;s9;s9;s10;s12;s17s18;s13;s14;s1s15;s16;s5s20s21;s22s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2072110 0.1945170 0.1362709 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= 16290 NPrTT= 83999 LenC2= 14200 LenP2D= 45193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 270 270 272 273 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1529.04040370885 -1528.98922739236 0.051176316485 -1529.25280074006 -0.263573347695 -1529.19538798064 0.057412759417 -1529.40669477473 -0.211306794094 -1529.43780873488 -0.031113960141 -1529.44058237485 -0.002773639972 -1529.44137315748 -0.000790782636 -1529.44145798288 -0.000084825394 -1529.44146186675 -0.000003883871 -1529.44148321461 -0.000021347865 -1529.44148290489 0.000000309720 -1529.44148359301 -0.000000688116 -1529.44148381808 -0.000000225066 -1529.44148392255 -0.000000104470 -1529.44148392963 -0.000000007081 -1529.44148392983 -0.000000000206 -1529.44148392990 -0.000000000072 -1529.44148392991 -0.000000000004 -1529.44148393 19 1.523006411123e+03 -8.054544322893e+03 2.768727846106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516516. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.81D+02 9.53D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.22D+02 2.18D+00. 114 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.97D-01 1.42D-01. 114 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 9.25D-04 2.19D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.35D-07 4.14D-05. 23 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.59D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.49D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 581 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.356 -20.900 242.709 4.636 11.545 216.475 448.335 -52.429 426.469 -10.716 53.078 478.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5133.200S 2018-01-10T18:02:23.000+01:00 -100.70283 -18.80878 -18.80648 -18.80132 -18.75989 -10.02745 -9.99954 -9.98924 -9.98759 -9.96979 -9.94344 -9.93693 -9.93452 -9.93426 -9.93347 -9.93236 -9.93073 -9.92884 -9.92648 -9.92301 -9.92162 -9.92139 -9.91969 -9.91165 -9.91164 -9.18186 -7.00754 -6.99393 -6.99361 -1.00103 -0.98864 -0.98658 -0.93821 -0.81436 -0.80804 -0.79400 -0.76703 -0.73753 -0.71517 -0.70018 -0.69463 -0.68961 -0.67281 -0.63966 -0.59868 -0.59440 -0.57022 -0.56543 -0.55146 -0.54225 -0.52173 -0.51369 -0.49883 -0.47808 -0.47316 -0.46065 -0.43947 -0.43628 -0.43302 -0.42160 -0.41132 -0.40821 -0.40709 -0.39553 -0.38906 -0.38383 -0.38133 -0.37192 -0.36363 -0.35798 -0.34985 -0.34381 -0.34271 -0.34094 -0.33380 -0.33062 -0.32377 -0.31913 -0.31156 -0.30839 -0.28724 -0.28399 -0.27007 -0.25826 -0.25215 -0.24890 -0.23406 -0.23004 -0.22575 -0.22070 -0.20384 -0.09309 -0.06856 -0.05318 -0.04771 -0.04665 -0.04103 -0.01723 -0.00294 0.01188 0.02548 0.04720 0.06619 0.07928 0.08228 0.08992 0.10188 0.10476 0.11014 0.12273 0.12399 0.12706 0.13154 0.13667 0.14597 0.15146 0.15423 0.15847 0.16198 0.17243 0.18099 0.18651 0.19592 0.20299 0.20718 0.21469 0.22183 0.23092 0.23282 0.24286 0.24506 0.25306 0.25816 0.26257 0.26932 0.27198 0.27793 0.28862 0.29423 0.29953 0.30285 0.31112 0.31764 0.31959 0.32082 0.33252 0.33663 0.34043 0.34547 0.34997 0.35205 0.35412 0.35704 0.36400 0.36827 0.37290 0.37500 0.38200 0.39037 0.39374 0.39742 0.40650 0.41096 0.41279 0.41860 0.42375 0.42940 0.43202 0.43693 0.44994 0.45916 0.46291 0.47146 0.47688 0.48423 0.49924 0.50167 0.50721 0.52226 0.52877 0.53772 0.53992 0.55219 0.56066 0.56464 0.58612 0.59554 0.60161 0.60523 0.60828 0.62170 0.63420 0.63614 0.65240 0.65441 0.66036 0.67858 0.68593 0.68842 0.69193 0.69380 0.70384 0.71915 0.73178 0.75432 0.76389 0.77932 0.78304 0.79233 0.80889 0.81613 0.84228 0.84798 0.85850 0.87451 0.88439 0.89944 0.90916 0.91690 0.92863 0.93252 0.94147 0.95436 0.95652 0.97156 0.97370 0.98020 1.00219 1.02181 1.04440 1.05564 1.06372 1.08071 1.09341 1.11686 1.13902 1.15256 1.16457 1.17561 1.20139 1.24844 1.25578 1.28971 1.30091 1.31010 1.32253 1.38535 1.38979 1.46137 1.46919 1.49509 1.69672 1.71406 1.78256 1.84167 5.87622 5.90939 5.91162 8.81812 22.23858 22.36457 22.36931 22.48109 22.52880 22.53001 22.54574 22.56435 22.57511 22.59288 22.64643 22.65406 22.66407 22.68877 22.69579 22.69804 22.73449 22.76521 22.77847 22.79860 41.49835 41.53276 41.54542 41.58475 217.72104 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 31 32 33 34 35 36 37 38 Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.075593 -0.250820 -0.201646 -0.418912 -0.424152 -0.038874 0.266052 0.297391 0.502274 0.067183 0.063543 -0.358245 0.229768 -0.314823 -0.361427 -0.398411 -0.372808 -0.232942 -0.218977 -0.576422 -0.417884 -0.108564 -0.201050 0.323379 -0.259021 0.257416 0.255368 0.274287 0.270156 0.270106 0.236020 0.237770 0.216169 0.256910 0.232194 0.256469 0.360710 0.357406 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 16 17 18 19 20 21 22 23 24 25 Cl O O O O C C C C C C C C C C C C C C C C C C C C -0.075593 -0.250820 -0.201646 -0.058202 -0.066746 -0.038874 0.266052 0.297391 0.502274 0.067183 0.063543 -0.100829 0.229768 -0.059455 -0.087139 -0.128255 -0.102702 0.003078 0.018793 -0.360254 -0.160974 -0.108564 0.031144 0.323379 -0.002552 0.00000 -6.28041512e-01 6.91213077e-01 7.40917133e-01 2.44355994e+02 -2.09001769e+01 2.42709168e+02 4.63646798e+00 1.15445537e+01 2.16475374e+02 -3.0597 -0.0008 -0.0005 0.0010 2.4735 5.2610 28.2719 36.4490 43.8774 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2644 36.4466 43.8426 50.2357 63.5834 70.4225 125.1862 140.3736 183.7065 188.8764 202.2068 213.1239 219.5824 253.5876 262.6396 273.2866 296.4521 308.3014 329.4139 348.6956 349.2322 388.1080 406.4922 416.8661 437.6326 456.3382 482.4628 495.5197 511.9299 531.3348 545.5094 564.6957 583.7622 615.1686 639.8807 649.1948 663.9598 677.1218 698.5682 710.6734 726.3885 733.4647 759.4159 780.7264 787.9309 792.7848 797.5268 822.5030 864.5567 887.7907 896.2103 911.6570 924.3715 941.7867 957.4040 962.6849 971.6723 985.0126 988.1043 996.8246 1002.4897 1027.5064 1074.2843 1076.9402 1092.0404 1097.6217 1133.8909 1150.9651 1159.8717 1174.4476 1179.3750 1191.8828 1203.4707 1216.7413 1241.4087 1278.7907 1287.8260 1294.0559 1313.6998 1373.8724 1398.4188 1401.8187 1413.1623 1425.8902 1449.8472 1459.6387 1463.3332 1516.0637 1574.9143 1602.8064 1605.5420 1607.4145 1617.1373 1625.8958 1694.9843 3103.7705 3135.5049 3142.9666 3147.4238 3151.6968 3155.6833 3158.6153 3171.6474 3171.7445 3181.8259 3183.6822 3578.8477 3582.1133 8.9648 8.2678 5.7433 5.0580 6.6198 5.9014 7.5589 5.0498 6.0070 6.7050 7.2618 5.2695 6.5767 6.6533 5.7509 6.3166 4.5510 1.3453 4.8396 4.1811 1.2128 5.0186 8.1662 3.3863 3.1483 3.0511 4.0521 4.8342 7.0459 7.4813 7.4110 8.6606 5.2633 4.3843 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