Gaussian 09 GINC-KIMIK2020 CBGUSER 000185622 EM64L-G09RevD.01 10-Oct-2017 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 417.38979999999987 0 1 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24626.inp" -scrdir="/scratch/" chk=000185622.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 000185622 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 35 35 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 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 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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 19 20 21 22 23 15 16 16 18 12 31 13 32 14 33 17 34 13 14 24 15 25 16 26 17 27 28 29 30 19 20 22 21 23 23 1.7002 1.7 1.7014 1.7012 1.7009 1.4555 1.4059 1.4601 1.3706 1.4301 0.9888 1.4199 0.9829 1.4199 0.9836 1.4301 0.9808 1.5481 1.5456 1.1134 1.5387 1.125 1.5498 1.1257 1.5371 1.116 1.1095 1.1058 1.1097 1.4087 1.4072 1.4003 1.4009 1.4027 1.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 12 13 14 17 8 8 8 13 13 14 9 9 9 12 12 15 10 10 10 12 12 16 6 6 6 13 13 17 6 6 6 7 7 14 11 11 11 15 15 29 7 7 19 1 1 18 2 2 18 3 3 20 4 4 19 5 5 21 6 7 8 9 10 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 31 32 33 34 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 7 14 28 14 28 28 15 29 30 29 30 30 19 20 20 18 22 22 18 21 21 20 23 23 19 23 23 21 22 22 119.2841 119.1645 109.9687 112.0198 111.5374 110.4612 109.9999 104.3779 107.6712 111.1142 112.2012 111.1269 110.0622 111.966 102.8944 109.8697 110.0638 111.8047 111.7584 107.7303 103.431 113.0863 109.6068 110.7998 111.1526 105.7272 104.1216 113.6598 111.7119 109.8845 107.5758 115.3571 102.6755 103.0192 113.3784 114.9717 108.8154 110.6377 103.348 111.2984 112.1159 110.3446 117.0461 122.5251 120.1052 119.7681 120.4478 119.7624 120.0812 120.2019 119.6769 119.8724 119.8769 120.2487 119.9571 119.8932 120.1492 120.0144 119.9861 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 16 16 31 31 31 32 32 32 33 33 33 34 34 34 8 8 8 14 14 14 24 24 24 8 8 8 13 13 13 24 24 24 9 9 9 12 12 12 25 25 25 10 10 10 12 12 12 26 26 26 6 6 6 13 13 13 27 27 27 7 7 20 20 7 7 19 19 1 1 18 18 2 2 18 18 3 3 20 20 4 4 19 19 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 16 16 16 16 16 16 18 18 12 12 12 13 13 13 14 14 14 17 17 17 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 13 17 27 7 14 28 6 14 28 19 20 13 14 24 12 15 25 12 16 26 15 29 30 9 15 25 9 15 25 9 15 25 10 16 26 10 16 26 10 16 26 6 17 27 6 17 27 6 17 27 6 7 28 6 7 28 6 7 28 11 29 30 11 29 30 11 29 30 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 5 22 5 22 5 21 5 21 9.4985 133.2775 -110.9238 -74.0378 40.2687 166.1029 -84.6236 153.0785 28.1874 122.4902 -64.0438 41.8583 161.136 -80.6879 -74.976 47.5348 167.7478 60.9926 -63.8177 178.818 -79.5166 43.0562 161.1674 -67.6758 168.5853 45.0488 177.2484 53.5095 -70.027 52.1553 -71.5836 164.8799 113.5556 -124.6701 -0.5025 -127.9237 -6.1494 118.0182 -2.2299 119.5443 -116.288 -179.7157 61.1515 -63.8888 -57.0954 -176.2282 58.7315 65.4165 -53.7163 -178.7566 82.8085 -160.2836 -36.4383 -41.2019 75.706 -160.4487 -164.7148 -47.8069 76.0384 110.7014 -11.472 -135.6119 -127.1126 110.714 -13.4259 -1.1001 -123.2735 112.5866 -2.5435 175.774 -176.1759 2.1415 1.6468 -176.0566 174.9191 -2.7844 -1.9286 178.3 179.7656 -0.0059 3.0827 -176.4028 -179.2167 1.2979 0.7551 -178.6554 -179.7595 0.8301 -0.6618 178.7488 179.1098 -1.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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 34 34 34 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= 79117 LenC2= 13136 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00233 0.00545 0.00735 0.00814 0.01023 0.01271 0.01401 0.01511 0.02018 0.02037 0.02051 0.02056 0.02059 0.02063 0.02081 0.02097 0.02517 0.02866 0.03234 0.04062 0.04312 0.04591 0.04703 0.04915 0.05087 0.05180 0.05292 0.05878 0.05972 0.06746 0.07201 0.07367 0.08147 0.08829 0.09486 0.11525 0.11934 0.13739 0.14007 0.15632 0.15981 0.15986 0.16428 0.16607 0.17070 0.19376 0.19642 0.20303 0.21329 0.22558 0.23261 0.24942 0.24973 0.24993 0.24997 0.25017 0.25061 0.25114 0.25537 0.25883 0.26738 0.27607 0.28244 0.28759 0.31051 0.31191 0.31401 0.32070 0.32196 0.32626 0.32672 0.33182 0.33753 0.35646 0.35757 0.35777 0.35972 0.36690 0.40336 0.40792 0.41176 0.41920 0.42063 0.42615 0.42974 0.43809 0.45176 0.45314 0.48097 0.49683 0.50667 0.50810 0.51191 0.51630 0.54664 RFO step: Lambda=-2.69096135D-07. 1 2 3 0.00197199 0.00000186 0.00000000 0.00000152 0.00000078 0.00000078 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 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 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 3.39825 3.41186 3.39574 3.39486 3.39432 2.86287 2.72865 2.83555 2.63548 2.75730 1.87585 2.78605 1.87811 2.77781 1.87702 2.76664 1.87436 2.91543 2.93800 2.11023 2.91138 2.08183 2.90740 2.07668 2.89399 2.10351 2.08201 2.09284 2.08149 2.68144 2.68548 2.66885 2.66873 2.67414 2.67481 2.04434 2.06926 1.88852 1.90737 1.90553 1.87898 1.94254 1.88314 1.92800 1.96573 1.88502 1.85785 1.92553 1.95030 1.81664 1.92591 1.91386 1.92884 1.95612 1.88069 1.84318 1.96220 1.89423 1.92386 1.93473 1.84730 1.84432 2.01055 1.92533 1.89282 1.94946 1.95567 1.82979 1.86778 1.91520 1.94710 1.93052 1.94907 1.84812 1.91093 1.91738 1.90683 2.07854 2.13580 2.06415 2.07098 2.09927 2.11270 2.07787 2.09196 2.11214 2.09577 2.09385 2.09348 2.09508 2.09434 2.09375 2.09712 2.09711 2.08891 0.25026 2.44179 -1.83572 -1.36854 0.72697 2.84168 -1.59411 2.54270 0.42733 2.10161 -1.14571 0.80089 2.96589 -1.29303 -1.05801 1.09146 -3.10992 1.35668 -0.81109 -2.86711 -1.04750 1.08543 -3.12396 -1.23156 2.88801 0.75938 2.93417 0.77055 -1.35807 0.88763 -1.27599 2.87857 2.19165 -1.96990 0.16287 -1.94059 0.18104 2.31381 0.12198 2.24361 -1.90681 3.11792 1.02116 -1.12857 -1.01601 -3.11278 1.02069 1.10374 -0.99302 3.14044 1.20883 -2.93184 -0.83678 -0.95526 1.18726 -3.00087 -3.07117 -0.92865 1.16641 1.05240 -1.10272 3.08641 -3.08667 1.04139 -1.05266 -0.91977 -3.07490 1.11423 -0.03748 3.08096 -3.07770 0.04074 -0.00071 -3.08936 3.03599 -0.05266 -0.03054 3.11629 3.13458 -0.00178 0.06456 -3.06266 -3.13039 0.02557 0.01895 -3.11266 -3.13699 0.01458 -0.01113 3.12048 3.12523 -0.02634 0.00007 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00006 0.00012 0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00006 0.00004 0.00005 0.00000 0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00006 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00007 0.00008 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00030 0.00025 0.00018 0.00024 0.00019 -0.00016 0.00008 0.00017 0.00027 -0.00001 -0.00006 0.00019 0.00000 0.00008 0.00005 0.00002 -0.00004 0.00016 -0.00011 0.00000 -0.00006 -0.00002 0.00006 -0.00010 -0.00006 -0.00006 -0.00001 0.00006 -0.00004 -0.00007 0.00011 0.00012 0.00012 0.00011 0.00004 0.00001 0.00018 -0.00011 -0.00022 -0.00024 -0.00006 -0.00003 -0.00001 0.00013 0.00005 -0.00019 0.00007 -0.00012 0.00006 0.00007 0.00005 0.00004 -0.00010 0.00011 0.00000 0.00024 -0.00011 -0.00019 -0.00002 -0.00002 0.00002 0.00018 -0.00008 -0.00006 -0.00002 -0.00003 0.00009 0.00001 -0.00006 -0.00002 0.00000 -0.00001 0.00016 0.00014 -0.00034 0.00018 -0.00010 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00003 0.00015 -0.00007 -0.00006 0.00009 -0.00008 0.00000 0.00003 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00034 0.00025 0.00032 -0.00021 -0.00025 -0.00019 -0.00010 -0.00015 -0.00011 0.00044 0.00038 0.00044 0.00048 0.00062 -0.00118 -0.00116 -0.00121 0.00070 0.00077 0.00067 -0.00162 -0.00195 -0.00190 -0.00026 -0.00029 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0.00007 0.00009 -0.00001 0.00032 -0.00032 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00020 -0.00006 0.00018 -0.00008 0.00015 0.00041 -0.00019 0.00007 0.00033 0.00010 0.00011 0.00018 0.00017 -0.00018 0.00001 0.00017 0.00024 -0.00002 -0.00008 0.00021 0.00000 0.00008 0.00003 -0.00017 -0.00007 0.00022 -0.00003 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 0.00001 -0.00003 -0.00004 0.00009 0.00000 -0.00011 0.00000 0.00014 0.00009 0.00016 -0.00001 0.00016 0.00030 -0.00010 -0.00021 -0.00014 -0.00033 -0.00006 -0.00006 0.00010 0.00021 -0.00009 -0.00011 -0.00011 0.00014 -0.00005 0.00010 -0.00005 -0.00004 -0.00017 0.00009 0.00022 -0.00012 -0.00008 0.00007 0.00005 -0.00006 0.00026 0.00009 -0.00013 -0.00018 -0.00001 0.00004 0.00006 -0.00037 -0.00008 0.00037 -0.00007 0.00012 -0.00011 -0.00025 0.00032 0.00001 -0.00015 0.00000 0.00016 0.00003 -0.00001 -0.00002 0.00015 0.00000 -0.00012 0.00007 -0.00008 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00002 0.00003 0.00099 0.00109 0.00097 -0.00038 -0.00083 -0.00031 0.00117 0.00137 0.00120 0.00081 0.00096 0.00176 0.00195 0.00183 -0.00173 -0.00159 -0.00159 0.00329 0.00348 0.00324 -0.00142 -0.00171 -0.00171 -0.00109 -0.00125 -0.00124 -0.00112 -0.00129 -0.00127 -0.00105 -0.00122 -0.00120 0.00142 0.00133 0.00129 0.00144 0.00136 0.00132 0.00139 0.00130 0.00126 0.00011 0.00009 0.00037 0.00013 0.00011 0.00039 0.00011 0.00009 0.00037 -0.00057 -0.00080 -0.00092 -0.00035 -0.00058 -0.00070 -0.00022 -0.00045 -0.00057 0.00155 0.00162 0.00157 0.00162 0.00169 0.00164 0.00136 0.00143 0.00138 0.00010 0.00014 -0.00004 0.00000 0.00040 -0.00008 0.00053 0.00006 -0.00038 -0.00002 -0.00042 -0.00006 -0.00036 -0.00053 0.00012 -0.00005 0.00017 -0.00019 0.00034 -0.00002 0.00007 0.00043 -0.00028 0.00008 3.39858 3.41196 3.39585 3.39504 3.39449 2.86269 2.72867 2.83572 2.63572 2.75728 1.87578 2.78626 1.87812 2.77789 1.87705 2.76647 1.87429 2.91566 2.93797 2.11018 2.91130 2.08177 2.90735 2.07662 2.89399 2.10348 2.08197 2.09293 2.08149 2.68132 2.68549 2.66899 2.66882 2.67430 2.67480 2.04450 2.06956 1.88843 1.90716 1.90539 1.87865 1.94249 1.88308 1.92811 1.96594 1.88493 1.85774 1.92541 1.95044 1.81659 1.92601 1.91381 1.92881 1.95595 1.88078 1.84340 1.96209 1.89415 1.92393 1.93478 1.84724 1.84458 2.01064 1.92520 1.89264 1.94945 1.95571 1.82985 1.86741 1.91511 1.94747 1.93045 1.94919 1.84801 1.91068 1.91771 1.90684 2.07840 2.13580 2.06431 2.07101 2.09926 2.11269 2.07802 2.09196 2.11202 2.09585 2.09377 2.09348 2.09511 2.09436 2.09370 2.09711 2.09709 2.08894 0.25125 2.44288 -1.83475 -1.36892 0.72615 2.84137 -1.59294 2.54407 0.42853 2.10241 -1.14475 0.80265 2.96783 -1.29120 -1.05974 1.08987 -3.11151 1.35996 -0.80761 -2.86387 -1.04893 1.08372 -3.12567 -1.23265 2.88675 0.75814 2.93305 0.76927 -1.35935 0.88658 -1.27720 2.87737 2.19307 -1.96857 0.16416 -1.93915 0.18240 2.31512 0.12336 2.24491 -1.90555 3.11803 1.02125 -1.12819 -1.01589 -3.11267 1.02108 1.10385 -0.99293 3.14082 1.20826 -2.93264 -0.83770 -0.95561 1.18667 -3.00157 -3.07139 -0.92910 1.16584 1.05395 -1.10111 3.08797 -3.08505 1.04308 -1.05103 -0.91841 -3.07346 1.11561 -0.03738 3.08110 -3.07774 0.04074 -0.00031 -3.08944 3.03652 -0.05260 -0.03091 3.11626 3.13416 -0.00184 0.06420 -3.06319 -3.13028 0.02552 0.01913 -3.11285 -3.13665 0.01456 -0.01106 3.12091 3.12494 -0.02626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000024 0.008762 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.484066e-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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 19 20 21 22 23 15 16 16 18 12 31 13 32 14 33 17 34 13 14 24 15 25 16 26 17 27 28 29 30 19 20 22 21 23 23 1.7983 1.8055 1.7969 1.7965 1.7962 1.515 1.4439 1.5005 1.3946 1.4591 0.9927 1.4743 0.9939 1.47 0.9933 1.464 0.9919 1.5428 1.5547 1.1167 1.5406 1.1017 1.5385 1.0989 1.5314 1.1131 1.1018 1.1075 1.1015 1.419 1.4211 1.4123 1.4122 1.4151 1.4155 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 15 16 12 13 14 17 8 8 8 13 13 14 9 9 9 12 12 15 10 10 10 12 12 16 6 6 6 13 13 17 6 6 6 7 7 14 11 11 11 15 15 29 7 7 19 1 1 18 2 2 18 3 3 20 4 4 19 5 5 21 6 7 8 9 10 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 31 32 33 34 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 7 14 28 14 28 28 15 29 30 29 30 30 19 20 20 18 22 22 18 21 21 20 23 23 19 23 23 21 22 22 117.1319 118.5598 108.2044 109.2841 109.1786 107.6578 111.2995 107.8959 110.4665 112.6278 108.0034 106.4472 110.3245 111.7439 104.0859 110.3466 109.6559 110.5145 112.0774 107.7554 105.6063 112.4261 108.5313 110.2289 110.8519 105.8425 105.6719 115.1961 110.3133 108.4508 111.6959 112.0515 104.8394 107.0157 109.7327 111.5605 110.6104 111.6734 105.8892 109.488 109.8579 109.2533 119.0918 122.3725 118.2673 118.6583 120.2794 121.049 119.053 119.8607 121.0169 120.079 119.9685 119.9473 120.039 119.9971 119.9633 120.1562 120.1556 119.6857 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 16 16 16 15 15 15 18 18 18 16 16 31 31 31 32 32 32 33 33 33 34 34 34 8 8 8 14 14 14 24 24 24 8 8 8 13 13 13 24 24 24 9 9 9 12 12 12 25 25 25 10 10 10 12 12 12 26 26 26 6 6 6 13 13 13 27 27 27 7 7 20 20 7 7 19 19 1 1 18 18 2 2 18 18 3 3 20 20 4 4 19 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 16 16 16 16 16 16 18 18 12 12 12 13 13 13 14 14 14 17 17 17 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 13 17 27 7 14 28 6 14 28 19 20 13 14 24 12 15 25 12 16 26 15 29 30 9 15 25 9 15 25 9 15 25 10 16 26 10 16 26 10 16 26 6 17 27 6 17 27 6 17 27 6 7 28 6 7 28 6 7 28 11 29 30 11 29 30 11 29 30 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 5 22 5 22 5 21 5 14.3387 139.9041 -105.179 -78.4115 41.6525 162.8165 -91.3358 145.686 24.4842 120.4133 -65.6445 45.8879 169.9327 -74.0852 -60.6195 62.536 -178.1851 77.7319 -46.4721 -164.2733 -60.0174 62.1907 -178.9898 -70.5634 165.4706 43.5092 168.1155 44.1495 -77.8119 50.8574 -73.1086 164.93 125.5724 -112.8671 9.3315 -111.1877 10.3727 132.5714 6.9888 128.5492 -109.2522 178.6437 58.5079 -64.662 -58.2133 -178.3491 58.4809 63.2399 -56.8959 179.9342 69.2607 -167.982 -47.9439 -54.7326 68.0247 -171.9372 -175.9648 -53.2075 66.8306 60.2982 -63.1813 176.838 -176.8531 59.6675 -60.3132 -52.6991 -176.1786 63.8407 -2.1473 176.5261 -176.3391 2.3343 -0.0407 -177.0074 173.9492 -3.0175 -1.7497 178.55 179.5983 -0.102 3.6992 -175.4776 -179.3584 1.4648 1.0859 -178.3423 -179.7364 0.8354 -0.638 178.7902 179.0624 -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 = 0.0001|-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 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 0 417.38979999999987 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376391 0.000000 6.208610 3.104533 0.000000 3.111781 6.208446 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0.48398 0.19584 1.17442 0.81399 0.74454 0.53834 0.90604 0.88462 0.77329 0.17585 0.06686 0.01595 1.17438 0.81397 0.73837 0.58232 0.81244 0.83957 0.92223 0.09212 0.07471 0.22382 1.17442 0.81397 0.74768 0.56407 0.86113 0.87137 0.82958 0.00369 0.16838 0.10976 1.17446 0.81389 0.75069 0.53501 0.79148 0.84907 0.91464 0.07905 0.02750 0.13490 1.17458 0.81383 0.76466 0.60007 0.91540 0.80679 0.76397 0.12006 0.08111 0.14441 1.17439 0.81416 0.74695 0.63801 0.92515 0.84737 0.82840 0.17175 0.10173 0.12429 1.17430 0.81390 0.76867 0.17401 0.79150 0.91844 0.86785 -0.05435 -0.41999 0.09242 1.17424 0.81387 0.73800 0.67766 0.87976 0.87082 0.88542 0.06137 0.10497 0.23635 1.17422 0.81392 0.73717 0.64941 0.93055 0.82601 0.88587 0.15311 -0.00719 0.26022 1.17425 0.81390 0.73821 0.62661 0.88230 0.87073 0.87667 -0.04657 -0.03418 0.20801 1.17426 0.81389 0.73902 0.62048 0.92884 0.83307 0.86807 -0.01891 -0.04462 0.21180 1.17424 0.81392 0.73500 0.65246 0.82185 0.92497 0.88706 -0.04560 -0.00884 0.21050 0.51219 0.26383 0.49987 0.18155 0.49870 0.20223 0.51150 0.25659 0.50899 0.19756 0.51141 0.26150 0.51123 0.24446 0.48272 0.15771 0.48824 0.16955 0.49192 0.17190 0.49328 0.16359 0.9473 1.0152 2.6427 2.9853 -161.9991 -184.5026 -161.5307 2.6242 6.4417 -0.2128 7.3450 -15.1585 7.8134 2.6242 6.4417 -0.2128 297.7970 -11.7548 130.4816 11.4348 6.3950 59.6938 91.6180 4.2611 24.0827 -8.7181 -8367.0410 -3726.3923 -1167.5594 -94.2271 -662.3005 -173.6621 146.0195 -702.9670 224.8104 -2258.8466 -1634.3750 -806.7357 20.6380 -296.7379 -66.7343 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 0 417.38979999999987 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544199 0.000000 6.415923 3.213381 0.000000 3.218668 6.418909 5.563327 0.000000 5.568745 5.567187 3.215186 3.215980 0.000000 3.922439 4.549064 6.735740 6.363560 7.441776 0.000000 2.981648 3.070802 5.251566 5.205911 6.040108 2.436889 0.000000 5.427422 5.178596 8.064375 8.217773 9.245641 4.191453 3.425392 0.000000 4.933639 7.072375 9.589828 8.143868 10.011116 3.827822 4.338984 3.031531 0.000000 6.353776 4.326341 7.337467 8.714472 9.087782 2.969741 3.719244 3.537656 4.653622 0.000000 4.678375 7.256989 8.918856 7.028939 8.834091 2.841862 4.878504 6.257612 4.371404 5.346341 0.000000 5.104166 5.030138 7.931715 7.985341 9.069328 2.963843 3.031428 1.459102 2.476658 2.509157 4.991419 0.000000 4.098055 5.654371 8.177589 7.197646 8.768735 2.516004 2.951103 2.478817 1.474313 3.546800 3.865293 1.542782 0.000000 5.139140 3.709050 6.709820 7.609532 8.197888 2.473893 2.443305 2.437275 3.859045 1.469952 5.104990 1.554723 2.577408 0.000000 4.146790 5.753837 8.072284 7.043624 8.574966 1.514966 3.200002 3.813216 2.496009 3.430250 2.463163 2.531126 1.540635 2.887133 0.000000 4.038056 3.241824 5.784745 6.289080 6.934132 1.443941 1.500509 3.491914 4.215891 2.430468 4.270591 2.570851 2.747308 1.538529 2.524933 0.000000 3.809495 6.756399 8.637918 6.623180 8.592468 2.430460 4.013838 5.052971 3.051851 4.909820 1.464040 3.932873 2.593781 4.344480 1.531432 3.665296 0.000000 2.773934 2.787690 4.118414 4.115833 4.647183 3.266918 1.394633 4.733777 5.591150 4.788614 5.441382 4.423245 4.243304 3.673272 4.272771 2.489463 4.782734 0.000000 1.798276 4.098281 4.618661 2.786052 4.104701 3.917421 2.425444 5.603113 5.923240 5.985331 5.423642 5.310585 4.751991 4.835857 4.715318 3.574850 4.782627 1.418954 0.000000 4.089869 1.805476 2.786967 4.617536 4.104320 4.185158 2.467149 5.501514 6.805499 5.114704 6.533441 5.274543 5.402187 4.212291 5.392118 3.182173 6.031860 1.421096 2.437803 0.000000 4.619454 2.791620 1.796949 4.104065 2.789729 5.345577 3.752813 6.852305 8.049389 6.461330 7.407736 6.661181 6.677279 5.616784 6.584725 4.509286 7.025686 2.466211 2.821819 1.412230 0.000000 2.790966 4.623533 4.104230 1.796484 2.790017 5.143599 3.725063 6.931185 7.315571 7.175898 6.454420 6.689606 6.161649 6.101255 6.044999 4.798707 5.988569 2.464792 1.412295 2.821137 2.447433 0.000000 4.108437 4.109593 2.787821 2.788093 1.796196 5.748813 4.243980 7.478778 8.273494 7.379453 7.370716 7.273226 7.001608 6.429506 6.863433 5.177599 7.006736 2.851110 2.448447 2.447883 1.415093 1.415451 0.000000 6.080692 5.829482 8.827761 9.006900 10.081151 3.492142 4.065152 2.124948 2.635445 2.445252 5.196841 1.116685 2.166127 2.155749 2.863007 3.333003 4.279226 5.442231 6.344311 6.233006 7.630592 7.722747 8.287778 0.000000 3.185767 5.379996 7.655252 6.307483 8.006364 2.799012 2.439754 2.616986 2.043974 4.204924 4.203771 2.176518 1.101659 2.968968 2.185588 2.817335 2.841223 3.608652 3.939920 4.874236 6.066374 5.340696 6.263407 3.071281 0.000000 5.518584 3.161638 6.305131 7.766971 8.063425 3.414992 2.628325 2.385782 4.581212 2.058537 6.136191 2.170447 3.370297 1.098934 3.915411 2.178061 5.324153 3.708449 4.990506 3.984935 5.380203 6.164155 6.330081 2.810282 3.540303 0.000000 5.251840 6.310171 8.785360 8.089684 9.493791 2.108374 4.084578 4.179250 2.803276 3.203768 2.644744 2.769853 2.191643 3.129171 1.113129 3.105259 2.159484 5.191857 5.747725 6.182132 7.408895 7.053959 7.789384 2.655661 3.107909 4.217482 0.000000 4.619150 2.681299 5.111568 6.378039 6.555435 2.028225 2.140497 4.402601 5.288320 2.609229 4.740987 3.530623 3.829165 2.196988 3.396695 1.101752 4.424774 2.590653 3.780341 2.817696 4.052607 4.779681 4.887568 4.171066 3.898978 2.584550 3.828373 0.000000 2.777518 6.507889 8.107893 5.600405 7.767266 2.682889 3.641460 5.158729 3.412076 5.400729 2.137183 4.247110 2.846129 4.590785 2.168740 3.697362 1.107484 4.201006 3.940692 5.533349 6.410297 5.098295 6.226855 4.828340 2.647810 5.440498 3.079246 4.452933 0.000000 4.460878 7.697051 9.665270 7.377141 9.545637 3.404559 4.857729 5.300397 2.738870 5.535721 2.059045 4.271485 2.854339 4.995180 2.168997 4.561846 1.101480 5.716657 5.660335 7.011472 8.026232 6.877043 7.967908 4.460887 3.191337 5.972002 2.514304 5.402518 1.801186 0.000000 5.566131 6.079541 8.852003 8.494003 9.799961 4.707510 4.046737 0.992658 2.603778 4.348720 6.408436 2.004826 2.548632 3.297616 4.040129 4.225550 5.100070 5.338801 6.021898 6.240471 7.549833 7.365655 8.046923 2.471214 2.646399 3.368262 4.409632 5.216107 5.196401 5.152083 0.000000 5.799622 7.523348 10.181162 8.990913 10.765631 4.100537 4.975266 3.391451 0.993855 4.535132 4.480949 2.666362 2.032032 4.039579 2.705928 4.578234 3.366604 6.274272 6.709657 7.417648 8.705758 8.109431 9.012070 2.393406 2.883254 4.829066 2.597593 5.587704 3.982698 2.952281 3.015249 0.000000 6.280354 4.853774 7.660154 8.668343 9.198611 2.536693 3.945902 4.110037 4.559562 0.993278 4.586488 2.837030 3.494703 2.026492 2.972365 2.503169 4.352198 4.967649 6.035031 5.407869 6.701569 7.223790 7.510221 2.670134 4.253813 2.878888 2.559526 2.662136 4.970201 4.989646 4.807444 4.363422 0.000000 4.496496 6.597884 8.111451 6.569658 8.107416 2.431792 4.491315 6.323043 4.877711 5.061241 0.991866 5.045102 4.087384 4.858144 2.627214 3.822283 2.002041 4.891000 4.933724 5.858847 6.670337 5.880561 6.676879 5.344342 4.345078 5.841644 2.897404 4.099952 2.402251 2.878908 6.613700 5.042937 4.306443 0.000000 0.2596498 0.1145165 0.0904399 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= 276 276 276 277 277 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 79117 LenC2= 12977 LenP2D= 38761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3213.53889620421 -3213.57160070670 -0.032704502491 -3213.83096701155 -0.259366304848 -3213.84841962507 -0.017452613518 -3213.85997514895 -0.011555523880 -3213.86085555416 -0.000880405212 -3213.86101320000 -0.000157645837 -3213.86102116100 -0.000007961002 -3213.86136056334 -0.000339402343 -3213.86136127548 -0.000000712138 -3213.86136094357 0.000000331914 -3213.86136155342 -0.000000609855 -3213.86136156696 -0.000000013538 -3213.86136156817 -0.000000001211 -3213.86136156824 -0.000000000066 -3213.86136156823 0.000000000012 -3213.86136156827 -0.000000000047 -3213.86136157 17 3.205246593754e+03 -1.357620827053e+04 4.172368611751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72704316e-01 3.99422778e-01 1.03971460e+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 31 32 33 34 17 17 17 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032372985 0.033132004 -0.014112770 0.016625806 -0.049236919 0.011716834 -0.034900516 -0.036671736 0.009186382 -0.015239989 0.046337318 -0.016354749 -0.050276079 0.010303032 -0.005587937 -0.007762914 -0.002454670 0.026748195 -0.002478229 -0.007895621 -0.016316132 0.006593361 -0.007164491 -0.023744564 0.020518942 0.019036201 -0.014036152 0.009021762 -0.024707026 0.023016093 0.012656979 0.021845697 0.017527877 -0.014823648 0.003569444 -0.007161585 -0.011912627 -0.012249870 0.000377951 -0.010125171 -0.007592545 -0.003140351 -0.005557778 0.003253518 -0.010029121 0.004827709 -0.006964403 -0.004407138 0.006766608 0.006202753 -0.007439572 -0.004820695 0.005862346 -0.003612829 -0.026424797 -0.029354154 0.008583840 -0.008956904 0.037602111 -0.008965052 0.022169277 0.023692124 -0.005094752 0.009789622 -0.029211338 0.010714429 0.032823026 -0.006681859 0.003647035 -0.003854491 0.005038413 0.008099266 0.006474631 -0.006272829 0.014189562 0.001882720 0.016074259 0.007816112 0.004359424 0.006341613 -0.006721453 0.005082647 -0.005191919 -0.008238555 0.001482048 -0.004946023 -0.004300952 -0.003056451 -0.006497251 0.001199282 0.002967221 0.002080313 -0.000304788 0.004915587 0.000556369 0.005644440 0.001485229 0.003549696 0.004545921 -0.002625294 -0.001384558 0.006555233 0.050276079 0.016248944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3213.90874400143 -3213.90882610286 -0.000082101421 -3213.90882436115 0.000001741703 -3213.90882751629 -0.000003155137 -3213.90934852239 -0.000521006099 -3213.90934910420 -0.000000581814 -3213.90934874892 0.000000355284 -3213.90934937391 -0.000000624989 -3213.90934939804 -0.000000024137 -3213.90934940035 -0.000000002306 -3213.90934940048 -0.000000000131 -3213.90934940038 0.000000000102 -3213.90934940045 -0.000000000073 -3213.90934940 13 3.203447064526e+03 -1.341532781094e+04 4.092707461976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 -100.746624 -100.742909 -100.741845 -100.741316 -100.741018 -18.828273 -18.816680 -18.798498 -18.787938 -18.776724 -18.767742 -10.041577 -10.027530 -10.020414 -10.019929 -10.019148 -10.017010 -10.015450 -9.986740 -9.983317 -9.981465 -9.979699 -9.957353 -9.225398 -9.221685 -9.220657 -9.220129 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0.128903 0.134642 0.141678 0.145401 0.166022 0.168910 0.175857 0.180375 0.187073 0.195963 0.203662 0.213977 0.215702 0.224123 0.230953 0.234040 0.256985 0.272136 0.286967 0.297563 0.309294 0.311042 0.316542 0.318183 0.323152 0.326271 0.330704 0.339085 0.346394 0.351293 0.360152 0.364383 0.367929 0.368703 0.374850 0.387083 0.394541 0.406502 0.411126 0.418473 0.425168 0.436825 0.437773 0.454907 0.472155 0.474521 0.486148 0.488642 0.504508 0.511507 0.521339 0.535285 0.550199 0.563310 0.586847 0.606998 0.616488 0.628191 0.632145 0.634485 0.647154 0.654845 0.656680 0.662627 0.674443 0.680140 0.686651 0.696692 0.708973 0.715978 0.731097 0.736117 0.750651 0.762576 0.766987 0.776397 0.795686 0.810084 0.820072 0.844629 0.845878 0.852806 0.857812 0.880726 0.895794 0.902609 0.906891 0.926134 0.931316 0.951880 0.953033 0.959111 0.972840 0.980973 0.999116 1.008646 1.036062 1.048122 1.051710 1.068992 1.085035 1.089117 1.110396 1.120358 1.136156 1.144546 1.192906 1.202697 1.209141 1.234473 1.244253 1.278782 1.304486 1.367851 1.483113 1.620092 1.653150 1.710313 1.736119 1.788625 1.865546 5.803931 5.811379 5.834349 5.838358 5.845568 5.857927 5.863303 5.871877 5.878407 5.883118 5.884431 5.895179 5.912756 5.963068 5.997245 8.593060 8.786317 8.841598 8.907481 8.940457 22.180682 22.377416 22.489846 22.494425 22.508269 22.534674 22.577807 22.604286 22.608329 22.618848 22.647642 22.740990 41.467783 41.479455 41.494785 41.520908 41.538477 41.559212 217.469772 217.691064 217.753411 217.828733 217.856059 137.016821 137.016843 137.016819 137.016822 137.016828 29.115779 29.116576 29.117983 29.118050 29.117917 29.118854 15.960036 15.955730 15.955608 15.955515 15.955404 15.955067 15.954868 15.957883 15.957713 15.957396 15.958142 15.958034 21.398487 21.398470 21.398406 21.398404 21.398413 20.478660 20.478413 20.478260 20.478257 20.478259 20.498064 20.498456 20.497964 20.498690 20.498120 20.498112 20.498166 20.498782 20.498791 20.498796 2.375216 2.441808 2.519621 2.549569 2.635276 2.584662 1.931432 2.379533 2.546256 2.897012 3.043150 2.544810 1.781263 1.946159 2.261921 2.515648 1.795368 1.796402 1.901864 2.074004 1.752533 1.573761 1.684571 1.407926 1.483847 1.737085 1.618995 2.003595 1.539012 1.659875 2.258247 2.173409 1.415633 1.656848 1.616097 1.731208 1.967117 2.165153 1.479574 1.584714 1.663683 1.606435 1.753925 1.949872 2.106964 2.258995 2.292920 2.264832 2.242064 2.365842 2.250316 2.394704 2.246211 2.414730 2.429485 2.298038 2.191835 2.709350 2.249836 2.295496 2.235766 2.100022 2.173058 2.271642 2.288677 2.757241 1.850401 1.887003 2.771897 2.895643 2.066366 3.089127 2.322016 2.964506 1.688003 1.910471 2.087469 1.764673 2.164560 2.026307 1.667575 1.804700 1.767557 1.767922 2.001950 1.889489 1.834173 1.642856 1.916345 2.236211 1.810410 1.942653 1.474464 1.796258 1.928036 1.857391 1.884126 1.883353 2.114150 1.959287 1.481505 2.011970 1.583579 1.941274 1.953877 1.619812 1.705703 2.003498 2.290546 2.038794 2.321991 2.022058 2.024522 1.976123 2.197699 1.907829 1.863535 1.886837 2.176056 1.779691 1.874552 2.033318 1.948629 2.215811 2.008115 2.081823 2.224648 2.255979 2.283342 2.365653 2.303199 2.921733 2.854732 2.314025 1.921971 2.278147 2.460173 2.102007 2.449042 2.991188 3.009695 2.851469 2.708556 2.625144 2.824261 2.948326 2.972980 2.972156 2.941880 2.847719 2.644317 2.805612 3.030879 2.994571 3.073602 2.772789 2.796037 2.675256 2.725537 2.739345 2.756824 2.869699 2.764982 2.894983 2.835027 2.926336 3.017013 2.946212 2.898646 2.951974 3.090723 2.997318 3.102896 2.994246 3.063609 3.005656 2.849563 2.786848 3.035290 3.007332 2.844625 3.029422 2.956321 3.021434 2.991386 2.938782 2.747359 3.059824 3.592547 2.988001 3.841023 3.165455 3.593600 3.088219 3.352711 3.500354 3.756152 3.557042 3.095314 3.593900 4.870791 4.713055 4.815635 5.311645 5.158736 5.382038 16.522642 16.519255 16.520471 16.531998 16.559647 16.515181 16.537118 16.544364 16.543704 16.552025 16.537213 16.590122 16.540554 16.517035 16.491620 34.766112 34.867280 34.900201 34.940366 34.932337 57.406253 57.413613 57.408786 57.406075 57.410192 57.404129 57.398852 57.390906 57.386584 57.395894 57.375672 57.385016 105.850568 105.850863 105.848522 105.840662 105.842640 105.842538 561.700806 561.944345 562.012562 562.094685 562.122610 3.203447064526D+03 PT7258.600S 2017-10-10T13:35:56.000+02:00 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 Cl Cl Cl Cl Cl O O O O O O C C C C C C C C C C C C H H H H H H H H H H H 0.097233 0.107920 0.105123 0.105348 0.111861 -0.229671 -0.271398 -0.443515 -0.421940 -0.409638 -0.437252 -0.093910 -0.273913 -0.144056 -0.070691 -0.184891 -0.372202 0.873250 -0.442449 -0.423298 -0.109931 -0.125909 -0.165551 0.223978 0.318583 0.299071 0.231902 0.293453 0.227087 0.244312 0.359572 0.342210 0.336179 0.343131 0.00000 -18.82827 -18.81668 -18.79850 -18.78794 -18.77672 -18.76774 -10.04158 -10.02753 -10.02041 -10.01993 -10.01915 -10.01701 -10.01545 -9.98674 -9.98332 -9.98146 -9.97970 -9.95735 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0.18707 0.19596 0.20366 0.21398 0.21570 0.22412 0.23095 0.23404 0.25699 0.27214 0.28697 0.29756 0.30929 0.31104 0.31654 0.31818 0.32315 0.32627 0.33070 0.33909 0.34639 0.35129 0.36015 0.36438 0.36793 0.36870 0.37485 0.38708 0.39454 0.40650 0.41113 0.41847 0.42517 0.43683 0.43777 0.45491 0.47215 0.47452 0.48615 0.48864 0.50451 0.51151 0.52134 0.53528 0.55020 0.56331 0.58685 0.60700 0.61649 0.62819 0.63215 0.63449 0.64715 0.65485 0.65668 0.66263 0.67444 0.68014 0.68665 0.69669 0.70897 0.71598 0.73110 0.73612 0.75065 0.76258 0.76699 0.77640 0.79569 0.81008 0.82007 0.84463 0.84588 0.85281 0.85781 0.88073 0.89579 0.90261 0.90689 0.92613 0.93132 0.95188 0.95303 0.95911 0.97284 0.98097 0.99912 1.00865 1.03606 1.04812 1.05171 1.06899 1.08504 1.08912 1.11040 1.12036 1.13616 1.14455 1.19291 1.20270 1.20914 1.23447 1.24425 1.27878 1.30449 1.36785 1.48311 1.62009 1.65315 1.71031 1.73612 1.78862 1.86555 5.80393 5.81138 5.83435 5.83836 5.84557 5.85793 5.86330 5.87188 5.87841 5.88312 5.88443 5.89518 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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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22399 0.97507 1.00946 1.09786 0.92043 1.79498 1.79048 1.80152 0.22749 0.22804 0.22748 0.82921 0.77020 0.90677 0.77336 0.69695 0.93436 0.74386 1.22398 0.97519 1.00935 1.09726 0.92425 1.80058 1.78453 1.80181 0.22689 0.22865 0.22747 0.90236 0.69273 0.91028 0.86031 0.59369 0.94113 0.74386 1.22398 0.97515 1.00941 1.09933 0.91639 1.79534 1.78968 1.80194 0.22755 0.22814 0.22752 0.83346 0.75961 0.91160 0.77023 0.68086 0.94192 0.74386 1.22398 0.97514 1.00944 1.09929 0.91639 1.80107 1.78524 1.80065 0.22698 0.22859 0.22763 0.90770 0.70202 0.89505 0.86478 0.60780 0.91918 0.74386 1.22398 0.97512 1.00946 1.09938 0.91546 1.78052 1.80394 1.80250 0.22900 0.22675 0.22746 0.64147 0.94447 0.91892 0.52189 0.91664 0.94998 1.13240 0.85930 0.94380 0.92029 1.10461 1.09439 1.20809 0.30340 0.29516 0.40220 1.13234 0.85934 0.94226 0.91446 1.00076 1.33210 1.09719 0.20989 0.46046 0.31659 1.13236 0.85943 0.94695 0.91800 1.25051 1.19940 0.98818 0.44213 0.44377 0.25865 1.13238 0.85940 0.94727 0.92786 0.97732 1.26409 1.18665 0.22726 0.49075 0.41731 1.13237 0.85941 0.94804 0.91937 1.32068 1.13385 0.97670 0.51860 0.39033 0.23173 1.13236 0.85948 0.94799 0.90576 1.15078 1.24882 1.03551 0.35241 0.47779 0.32204 1.17444 0.81400 0.74169 0.54479 0.91692 0.87122 0.76253 0.18101 0.05594 -0.01594 1.17440 0.81396 0.73769 0.58122 0.78879 0.86021 0.91417 0.10175 0.06097 0.21283 1.17443 0.81397 0.74631 0.56909 0.85523 0.91464 0.78669 0.02649 0.19346 0.06154 1.17450 0.81391 0.74832 0.54466 0.74909 0.87555 0.90998 0.06984 0.04628 0.12408 1.17463 0.81385 0.76347 0.60988 0.91871 0.79179 0.75218 0.10876 0.09208 0.15213 1.17438 0.81414 0.74307 0.62295 0.96239 0.87800 0.75696 0.23422 0.10389 0.05974 1.17435 0.81395 0.76735 0.22260 0.78288 0.91217 0.85871 -0.03531 -0.35967 0.12976 1.17439 0.81391 0.73425 0.72864 0.86863 0.82962 0.86711 0.03219 0.05818 0.23454 1.17438 0.81394 0.73397 0.69826 0.90399 0.79368 0.86836 0.05529 0.00007 0.26175 1.17439 0.81395 0.73427 0.67407 0.87057 0.83394 0.85919 -0.06236 -0.03713 0.21378 1.17439 0.81395 0.73515 0.66623 0.90268 0.80935 0.85184 -0.05518 -0.03825 0.21619 1.17437 0.81396 0.73143 0.70288 0.78623 0.91109 0.86843 -0.03139 -0.04614 0.21437 0.50961 0.29215 0.50920 0.17674 0.50878 0.19490 0.51313 0.27137 0.51189 0.19233 0.51077 0.27552 0.51250 0.25369 0.48225 0.15933 0.48667 0.17984 0.48552 0.16135 0.48417 0.16221 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 Cl Cl Cl Cl Cl O O O O O O C C C C C C C C C C C C H H H H H H H H H H H 0.048505 0.055689 0.064047 0.065215 0.069196 -0.263641 -0.265390 -0.439379 -0.430283 -0.431084 -0.432935 -0.046600 -0.245981 -0.141833 -0.056192 -0.177488 -0.349732 0.733201 -0.341451 -0.303679 -0.074682 -0.076362 -0.125226 0.198239 0.314058 0.296320 0.215503 0.295773 0.213711 0.233809 0.358421 0.333490 0.353137 0.353627 0.00000 6.05607357e-01 5.46856801e-02 3.27056106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5393 0.1390 0.8313 1.7549 -156.2760 -185.2793 -171.9242 2.0979 0.5193 -4.8246 14.8838 -14.1194 -0.7643 2.0979 0.5193 -4.8246 373.9416 -5.1533 95.1222 36.1962 14.3143 45.1944 77.9356 -16.6150 2.5243 -9.2330 -8804.1406 -3741.2548 -1394.2076 -164.4314 -763.0813 -223.7731 34.8027 -885.1298 62.1223 -2323.5749 -1828.9138 -963.8156 42.9183 -352.7852 -144.9605 0 -3213.9093494 7.608E-9 4.262E-5 11.0657287,-10.4974567,-0.568272,1.5597467,0.3860912,-3.5869715 C01 [X(C12H11Cl5O6)] 0.6056074 0.0546857 0.3270561 @ 0.000038126 0.000054127 -0.000021750 0.000006585 0.000025598 0.000028461 -0.000025246 0.000007402 0.000009110 -0.000010728 0.000038761 0.000004643 -0.000033976 0.000019977 0.000011584 -0.000011412 -0.000030041 -0.000109387 -0.000001679 0.000003084 -0.000079091 -0.000034693 0.000026908 -0.000025559 0.000056595 -0.000013455 -0.000061497 0.000052637 -0.000002898 -0.000004633 0.000043623 -0.000001750 -0.000031417 0.000012526 -0.000043032 -0.000001462 -0.000052135 0.000028462 0.000060274 -0.000033674 -0.000035860 -0.000059325 -0.000041701 -0.000062939 -0.000009126 0.000106941 0.000003176 0.000235057 0.000008449 0.000012868 0.000089782 -0.000125006 0.000031454 -0.000039659 0.000039807 -0.000065394 0.000035062 0.000070506 -0.000019294 0.000001668 0.000000631 -0.000011557 0.000013293 -0.000042439 -0.000003413 -0.000007146 0.000015757 0.000041110 -0.000011702 -0.000008173 -0.000000761 -0.000010791 0.000013775 0.000000180 0.000008671 -0.000004358 0.000010383 0.000009539 0.000016290 0.000007321 -0.000016229 -0.000031242 0.000007539 -0.000027907 -0.000010818 -0.000006672 -0.000011838 -0.000000152 0.000021940 0.000009617 0.000003533 -0.000036473 0.000026779 -0.000011648 0.000008156 0.000016590 -0.000031338 -0.000011268 0.000002067 0.000024639 -0.000003637 -0.000033677 417.38979999999987 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000185622 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H11Cl5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.38979999999987 0 1 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7044.inp" -scrdir="/scratch/" chk=000185622-Freq.chk nprocshared=4 mem=3GB #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 000185622 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 35 35 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 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 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| 0.000410 0.000093 0.096514 0.028011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2905.2639071057 292 656 292 108 108 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 34 34 34 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 0 417.38979999999987 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544200 0.000000 6.415923 3.213381 0.000000 3.218668 6.418909 5.563327 0.000000 5.568746 5.567188 3.215186 3.215979 0.000000 3.922439 4.549065 6.735740 6.363560 7.441777 0.000000 2.981648 3.070803 5.251566 5.205911 6.040108 2.436889 0.000000 5.427421 5.178596 8.064375 8.217772 9.245642 4.191454 3.425392 0.000000 4.933639 7.072376 9.589828 8.143868 10.011117 3.827822 4.338983 3.031532 0.000000 6.353776 4.326341 7.337466 8.714471 9.087782 2.969741 3.719244 3.537657 4.653622 0.000000 4.678375 7.256989 8.918856 7.028940 8.834092 2.841862 4.878503 6.257612 4.371404 5.346340 0.000000 5.104165 5.030139 7.931715 7.985340 9.069328 2.963842 3.031427 1.459102 2.476658 2.509158 4.991418 0.000000 4.098055 5.654372 8.177589 7.197645 8.768736 2.516004 2.951103 2.478817 1.474313 3.546800 3.865292 1.542782 0.000000 5.139139 3.709050 6.709819 7.609531 8.197888 2.473893 2.443304 2.437275 3.859045 1.469953 5.104990 1.554723 2.577408 0.000000 4.146790 5.753838 8.072284 7.043624 8.574966 1.514967 3.200002 3.813216 2.496008 3.430250 2.463163 2.531126 1.540635 2.887134 0.000000 4.038056 3.241825 5.784746 6.289080 6.934132 1.443941 1.500509 3.491914 4.215891 2.430468 4.270590 2.570851 2.747308 1.538529 2.524933 0.000000 3.809495 6.756399 8.637917 6.623180 8.592468 2.430460 4.013837 5.052971 3.051851 4.909820 1.464040 3.932873 2.593781 4.344480 1.531432 3.665295 0.000000 2.773935 2.787690 4.118414 4.115833 4.647183 3.266919 1.394634 4.733777 5.591150 4.788614 5.441383 4.423244 4.243305 3.673271 4.272771 2.489464 4.782735 0.000000 1.798276 4.098281 4.618662 2.786052 4.104701 3.917422 2.425444 5.603112 5.923240 5.985331 5.423642 5.310584 4.751991 4.835857 4.715318 3.574850 4.782627 1.418955 0.000000 4.089869 1.805477 2.786966 4.617536 4.104320 4.185159 2.467150 5.501514 6.805500 5.114704 6.533441 5.274543 5.402187 4.212291 5.392118 3.182173 6.031860 1.421095 2.437804 0.000000 4.619454 2.791620 1.796948 4.104065 2.789729 5.345578 3.752813 6.852305 8.049390 6.461331 7.407737 6.661181 6.677280 5.616784 6.584726 4.509287 7.025687 2.466210 2.821820 1.412230 0.000000 2.790966 4.623533 4.104230 1.796484 2.790018 5.143600 3.725063 6.931185 7.315571 7.175898 6.454420 6.689606 6.161649 6.101254 6.044999 4.798708 5.988569 2.464792 1.412295 2.821137 2.447433 0.000000 4.108437 4.109593 2.787821 2.788093 1.796196 5.748814 4.243980 7.478778 8.273495 7.379453 7.370716 7.273225 7.001608 6.429505 6.863433 5.177599 7.006736 2.851110 2.448447 2.447884 1.415094 1.415451 0.000000 6.080692 5.829483 8.827760 9.006899 10.081151 3.492142 4.065151 2.124948 2.635445 2.445253 5.196840 1.116685 2.166127 2.155750 2.863008 3.333002 4.279226 5.442231 6.344311 6.233006 7.630592 7.722747 8.287778 0.000000 3.185766 5.379996 7.655251 6.307483 8.006364 2.799012 2.439753 2.616986 2.043975 4.204924 4.203771 2.176517 1.101659 2.968967 2.185587 2.817335 2.841223 3.608652 3.939920 4.874235 6.066373 5.340695 6.263407 3.071281 0.000000 5.518583 3.161639 6.305131 7.766971 8.063425 3.414993 2.628325 2.385782 4.581212 2.058538 6.136191 2.170448 3.370298 1.098934 3.915412 2.178062 5.324153 3.708449 4.990506 3.984935 5.380203 6.164156 6.330082 2.810282 3.540303 0.000000 5.251839 6.310171 8.785360 8.089683 9.493791 2.108373 4.084577 4.179250 2.803275 3.203767 2.644743 2.769853 2.191642 3.129170 1.113129 3.105258 2.159483 5.191857 5.747725 6.182131 7.408895 7.053959 7.789383 2.655661 3.107908 4.217481 0.000000 4.619150 2.681300 5.111568 6.378038 6.555435 2.028225 2.140497 4.402602 5.288320 2.609229 4.740986 3.530623 3.829165 2.196989 3.396695 1.101753 4.424773 2.590653 3.780341 2.817697 4.052607 4.779680 4.887567 4.171066 3.898978 2.584551 3.828372 0.000000 2.777518 6.507890 8.107892 5.600404 7.767266 2.682889 3.641459 5.158728 3.412076 5.400729 2.137183 4.247109 2.846129 4.590784 2.168740 3.697361 1.107484 4.201006 3.940692 5.533349 6.410297 5.098295 6.226855 4.828340 2.647810 5.440498 3.079246 4.452932 0.000000 4.460879 7.697052 9.665271 7.377141 9.545638 3.404559 4.857729 5.300397 2.738871 5.535722 2.059045 4.271485 2.854339 4.995180 2.168997 4.561846 1.101480 5.716658 5.660335 7.011472 8.026233 6.877043 7.967909 4.460888 3.191338 5.972002 2.514304 5.402519 1.801187 0.000000 5.566130 6.079541 8.852002 8.494003 9.799961 4.707509 4.046736 0.992658 2.603778 4.348720 6.408435 2.004825 2.548632 3.297615 4.040128 4.225549 5.100069 5.338801 6.021897 6.240471 7.549832 7.365655 8.046923 2.471213 2.646399 3.368262 4.409631 5.216107 5.196400 5.152083 0.000000 5.799622 7.523348 10.181162 8.990913 10.765631 4.100537 4.975266 3.391451 0.993855 4.535132 4.480948 2.666362 2.032031 4.039579 2.705927 4.578234 3.366604 6.274273 6.709657 7.417648 8.705758 8.109431 9.012070 2.393406 2.883254 4.829066 2.597593 5.587704 3.982698 2.952281 3.015249 0.000000 6.280353 4.853774 7.660154 8.668342 9.198611 2.536692 3.945901 4.110037 4.559561 0.993278 4.586488 2.837030 3.494703 2.026492 2.972365 2.503168 4.352197 4.967648 6.035030 5.407868 6.701569 7.223789 7.510221 2.670134 4.253812 2.878888 2.559525 2.662136 4.970200 4.989646 4.807444 4.363421 0.000000 4.496496 6.597885 8.111451 6.569658 8.107416 2.431792 4.491316 6.323044 4.877712 5.061241 0.991867 5.045102 4.087384 4.858145 2.627214 3.822283 2.002041 4.891001 4.933725 5.858848 6.670338 5.880562 6.676879 5.344343 4.345078 5.841646 2.897405 4.099952 2.402251 2.878908 6.613700 5.042938 4.306443 0.000000 C12H11Cl5O6 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 0 417.38979999999987 AuxInfo=1/0/N:17,15,23,21,22,20,19,13,12,14,18,16,5,3,4,2,1,11,9,8,10,6,7/E:(4,5)(6,7)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34ClClClClClOOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8;s9s12;s10s12;s6s13;s6s7s14;s11s15;s7;s1s18;s2s18;s3s20;s4s19;s5s21s22;s12;s13;s14;s15;s16;s17;s17;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596498 0.1145165 0.0904399 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= 79117 LenC2= 12977 LenP2D= 38761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 277 277 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3213.62141902893 -3213.25221733819 0.369201690746 -3213.73181008901 -0.479592750824 -3213.85684556467 -0.125035475660 -3213.89685481227 -0.040009247604 -3213.90733572151 -0.010480909236 -3213.90869364220 -0.001357920690 -3213.90896453610 -0.000270893895 -3213.90898438416 -0.000019848064 -3213.90898770150 -0.000003317340 -3213.90928937226 -0.000301670761 -3213.90929280727 -0.000003435005 -3213.90929199904 0.000000808226 -3213.90929308547 -0.000001086435 -3213.90929310626 -0.000000020784 -3213.90929310775 -0.000000001490 -3213.90929310796 -0.000000000208 -3213.90929310781 0.000000000142 -3213.90929310795 -0.000000000131 -3213.90929311 19 3.203447439842e+03 -1.341532853268e+04 4.092707892628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278386 IEndB= 278386 NGot= 402653184 MDV= 402476995 LenX= 402476995 LenY= 402391290 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.15D+02 8.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.11D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.05D+00 2.04D-01. 102 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.83D-03 5.41D-03. 92 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.24D-06 1.29D-04. 28 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.90D-10 9.92D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.93D-14 2.06D-08. 2 vectors produced by pass 7 Test12= 1.99D-14 1.00D-09 XBig12= 1.69D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.834 3.705 225.727 9.145 9.869 121.817 430.606 9.295 429.411 23.473 31.970 204.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5557.400S 2017-10-10T13:59:41.000+02:00 -100.74660 -100.74292 -100.74184 -100.74132 -100.74101 -18.82826 -18.81667 -18.79849 -18.78794 -18.77673 -18.76774 -10.04157 -10.02752 -10.02041 -10.01992 -10.01914 -10.01700 -10.01545 -9.98673 -9.98331 -9.98147 -9.97969 -9.95735 -9.22538 -9.22170 -9.22066 -9.22013 -9.21981 -7.05180 -7.04820 -7.04728 -7.04677 -7.04646 -7.03722 -7.03652 -7.03362 -7.03270 -7.03251 -7.03199 -7.03164 -7.03155 -7.03101 -7.03071 -1.02324 -0.97978 -0.96695 -0.95617 -0.94253 -0.93440 -0.88795 -0.85083 -0.83309 -0.80994 -0.79715 -0.77853 -0.74495 -0.73767 -0.69731 -0.69255 -0.65340 -0.62718 -0.59210 -0.58779 -0.58377 -0.55080 -0.52956 -0.52109 -0.50288 -0.49114 -0.48328 -0.47628 -0.47031 -0.45245 -0.44443 -0.43514 -0.43397 -0.41748 -0.41408 -0.41156 -0.40893 -0.39983 -0.39062 -0.38574 -0.37703 -0.36899 -0.36311 -0.35096 -0.33341 -0.32210 -0.32205 -0.31847 -0.31404 -0.31296 -0.30877 -0.30754 -0.30494 -0.29634 -0.29433 -0.28904 -0.28834 -0.27596 -0.27264 -0.26314 -0.24890 -0.24814 -0.24267 -0.23495 -0.22629 -0.11238 -0.09255 -0.09028 -0.05597 -0.04164 -0.01662 -0.01369 0.00425 0.01029 0.02195 0.03385 0.04214 0.04914 0.06264 0.07110 0.08455 0.09537 0.10054 0.11422 0.12627 0.12890 0.13464 0.14168 0.14541 0.16603 0.16891 0.17586 0.18038 0.18709 0.19597 0.20368 0.21399 0.21571 0.22413 0.23096 0.23412 0.25700 0.27211 0.28698 0.29757 0.30929 0.31105 0.31655 0.31817 0.32315 0.32626 0.33077 0.33916 0.34639 0.35133 0.36020 0.36439 0.36794 0.36874 0.37485 0.38711 0.39456 0.40653 0.41114 0.41850 0.42516 0.43683 0.43778 0.45490 0.47215 0.47451 0.48615 0.48864 0.50452 0.51152 0.52132 0.53529 0.55021 0.56333 0.58685 0.60700 0.61649 0.62821 0.63214 0.63448 0.64716 0.65484 0.65667 0.66262 0.67445 0.68013 0.68666 0.69669 0.70897 0.71598 0.73113 0.73609 0.75065 0.76259 0.76698 0.77639 0.79568 0.81009 0.82007 0.84466 0.84589 0.85282 0.85781 0.88072 0.89581 0.90260 0.90689 0.92614 0.93133 0.95191 0.95303 0.95913 0.97284 0.98098 0.99913 1.00865 1.03605 1.04812 1.05171 1.06901 1.08505 1.08912 1.11040 1.12040 1.13616 1.14452 1.19291 1.20276 1.20917 1.23451 1.24425 1.27879 1.30450 1.36785 1.48311 1.62009 1.65316 1.71032 1.73611 1.78862 1.86557 5.80391 5.81138 5.83435 5.83834 5.84557 5.85793 5.86330 5.87188 5.87841 5.88312 5.88443 5.89518 5.91274 5.96305 5.99722 8.59307 8.78632 8.84161 8.90749 8.94046 22.18069 22.37742 22.48985 22.49443 22.50827 22.53468 22.57781 22.60429 22.60833 22.61886 22.64765 22.74100 41.46778 41.47945 41.49479 41.52091 41.53848 41.55922 217.46977 217.69106 217.75342 217.82873 217.85606 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 Cl Cl Cl Cl Cl O O O O O O C C C C C C C C C C C C H H H H H H H H H H H 0.048597 0.055685 0.064103 0.065222 0.069191 -0.263697 -0.265519 -0.439406 -0.430272 -0.431091 -0.432942 -0.046663 -0.246000 -0.141770 -0.056100 -0.177470 -0.349738 0.733626 -0.341916 -0.303461 -0.074770 -0.076371 -0.125303 0.198268 0.314030 0.296270 0.215447 0.295828 0.213736 0.233826 0.358418 0.333485 0.353134 0.353623 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 Cl Cl Cl Cl Cl O O O O O O C C C C C C C C C C C C 0.048597 0.055685 0.064103 0.065222 0.069191 -0.263697 -0.265519 -0.080987 -0.096787 -0.077957 -0.079319 0.151605 0.068030 0.154500 0.159347 0.118358 0.097824 0.733626 -0.341916 -0.303461 -0.074770 -0.076371 -0.125303 0.00000 -6.57051891e-01 1.81943085e-02 2.10765376e-01 2.65833703e+02 3.70473357e+00 2.25727046e+02 9.14453520e+00 9.86888414e+00 1.21817198e+02 -7.4073 -0.0011 0.0014 0.0018 1.6971 4.1112 15.9223 27.0366 37.7545 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 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 15.2667 26.9796 37.7458 51.9762 64.0043 70.6143 77.4771 85.8209 96.8028 125.9323 128.4958 172.4844 180.7973 201.8270 205.6430 206.8690 217.2420 218.7976 241.7918 262.5960 289.8035 302.3896 315.6915 324.7325 325.9061 334.1444 341.0317 358.0881 361.1282 386.7480 399.7816 419.3798 433.5031 450.7470 465.4373 478.1003 512.1193 542.3511 586.4887 587.2658 611.2052 634.5133 663.2681 715.9256 745.8454 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