Gaussian 09 GINC-KIMIK2105 CBGUSER 000122395 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.3242999999998 0 1 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5636.inp" -scrdir="/scratch/" chk=000122395.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122395 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 11 11 12 14 14 15 16 16 16 17 17 18 18 18 19 19 19 4 5 6 11 13 16 17 18 33 9 13 21 10 13 10 12 14 12 15 20 15 22 23 17 24 25 26 27 19 28 29 30 31 32 1.6342 1.4548 1.4537 1.7488 1.7224 1.8282 1.818 1.8069 0.9862 1.3714 1.3671 1.0112 1.376 1.3142 1.392 1.3953 1.4051 1.3988 1.3967 1.0841 1.4006 1.0853 1.0871 1.5221 1.0957 1.0957 1.0954 1.0956 1.5169 1.0945 1.0945 1.0953 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 13 17 1 9 9 13 10 7 7 10 8 8 9 1 1 12 9 9 11 2 2 7 10 10 15 11 11 14 2 2 2 17 17 24 3 3 3 16 16 26 3 3 3 19 19 28 18 18 18 30 30 31 1 1 1 1 1 1 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 11 6 11 11 16 18 33 13 21 21 13 10 12 12 9 14 14 12 15 15 11 20 20 7 8 8 15 22 22 14 23 23 17 24 25 24 25 25 16 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 107.0278 108.1625 105.1318 120.7722 107.8894 106.8422 103.5652 98.2779 115.4048 107.7799 126.1636 126.0566 105.0427 104.3889 132.2868 123.3243 110.8324 130.0032 119.1644 119.3227 119.4198 121.2575 116.7453 120.6802 122.5726 120.6045 127.4391 111.9561 118.5078 121.032 120.4601 121.0007 120.9489 118.0485 110.1455 108.3114 108.2659 110.7623 110.7631 108.5123 110.1664 108.3734 108.4622 110.5959 110.4486 108.7317 110.5658 109.338 109.3548 109.5474 109.5315 108.4692 111.5602 111.5672 109.8934 108.5536 107.5495 107.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 4 4 5 5 6 6 16 16 13 13 13 18 18 18 17 17 17 13 13 21 21 9 9 21 21 13 13 10 10 7 7 12 12 7 7 10 10 8 8 9 9 1 1 15 15 1 1 12 12 10 10 22 22 2 2 2 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 4 4 11 11 11 11 11 11 13 13 16 16 16 17 17 17 18 18 18 9 9 9 9 13 13 13 13 10 10 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 33 33 33 12 15 12 15 12 15 7 8 17 24 25 16 26 27 19 28 29 10 12 10 12 2 8 2 8 9 14 2 7 8 14 8 14 11 20 11 20 15 22 15 22 9 20 9 20 14 23 14 23 11 23 11 23 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 32 -52.6119 175.8122 61.9465 89.9787 -90.0032 -156.0642 23.9539 -24.808 155.2101 179.773 -0.0004 179.9972 -58.7283 58.7504 -178.3455 60.5326 -57.3485 -179.9947 -59.3043 59.3238 0.0025 -179.9957 -179.9533 0.0485 -179.8083 -0.0023 0.1475 179.9535 0.0006 179.9964 179.7907 0.001 -0.002 -179.9982 179.9965 0.0002 179.9891 0.4773 -0.0089 -179.5206 -179.9944 -0.1104 0.0011 179.885 -179.965 -0.4632 0.0166 179.5183 179.9655 0.4745 -0.016 -179.5071 0.0067 179.5121 -179.8779 -0.3725 -179.7127 -59.9283 60.4864 60.4873 -179.7284 -59.3137 -59.9688 59.8156 -179.7697 -60.8079 60.7975 179.998 178.6265 -59.7681 59.4324 59.7682 -178.6263 -59.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 11935 NPrTT= 58408 LenC2= 8784 LenP2D= 26773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00091 0.00221 0.00233 0.00279 0.00390 0.00538 0.01140 0.01743 0.02044 0.02055 0.02091 0.02101 0.02117 0.02125 0.02142 0.02202 0.02257 0.03269 0.04343 0.05082 0.05136 0.05234 0.05343 0.05590 0.05636 0.05673 0.05746 0.08043 0.10790 0.11069 0.11123 0.11218 0.12835 0.12991 0.13469 0.13599 0.15047 0.15882 0.15928 0.15978 0.16001 0.16006 0.16035 0.16259 0.17636 0.18496 0.20789 0.21877 0.22010 0.22304 0.22572 0.23716 0.23881 0.24168 0.24506 0.24703 0.24912 0.24997 0.25135 0.25312 0.25775 0.27171 0.28329 0.30520 0.30838 0.32044 0.34140 0.34161 0.34193 0.34196 0.34210 0.34220 0.34272 0.34298 0.34796 0.35223 0.35391 0.35753 0.39580 0.41820 0.44216 0.45140 0.45691 0.45794 0.45961 0.46749 0.49587 0.50329 0.51032 0.52726 0.62072 0.90766 RFO step: Lambda=-1.22465602D-09. 1 2 0.00101893 0.00000094 0.00000049 0.00000000 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 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 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 3.51812 3.05805 3.06025 3.51785 3.39309 3.60989 3.58657 3.59121 1.89295 2.65243 2.64914 1.92522 2.66430 2.53850 2.72537 2.65225 2.67072 2.65618 2.67167 2.06730 2.66281 2.06541 2.06716 2.88919 2.07945 2.07943 2.08644 2.08674 2.90086 2.08666 2.08673 2.08694 2.08694 2.08925 1.88463 1.88969 1.68140 2.10354 1.93643 1.91954 1.71766 1.71007 1.87210 1.86780 2.21360 2.20179 1.83056 1.82910 2.31306 2.14102 1.92474 2.25844 2.09998 2.03591 2.05396 2.19325 1.99399 2.17330 2.11577 2.10924 2.20136 1.97258 2.06464 2.10194 2.11660 2.07345 2.09173 2.11785 1.88233 1.86680 1.86507 1.96784 1.96882 1.90711 1.88498 1.88969 1.88742 1.94383 1.94432 1.91175 1.90635 1.88172 1.88146 1.94364 1.94370 1.90490 1.94167 1.94172 1.92000 1.88872 1.88494 1.88488 1.06564 -1.23868 3.06356 1.61883 -1.53413 -2.70905 0.42117 -0.33747 2.79275 -3.13842 0.00183 3.11028 -1.05184 0.98901 -3.12235 1.05390 -1.01611 -3.14108 -1.02661 1.02773 0.00003 -3.13722 3.14041 0.00316 3.13933 -0.00109 -0.00107 -3.14149 -0.00160 -3.13569 -3.13869 0.00166 0.00097 3.13585 3.13877 -0.00955 -3.14124 -0.01681 0.00534 3.12977 -3.14036 -0.00160 0.00939 -3.13503 3.12755 0.00249 -0.00165 -3.12670 -3.12711 -0.00403 0.00197 3.12505 -0.00575 -3.12854 3.13871 0.01591 3.13870 -1.07171 1.06840 1.08163 -3.12877 -0.98866 -1.08899 0.98379 3.12390 -1.05371 1.05357 3.14150 -3.13009 -1.02281 1.06513 1.02238 3.12966 -1.06559 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00005 -0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00006 -0.00007 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00010 -0.00008 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 0.00000 -0.00003 -0.00007 -0.00142 -0.00144 -0.00141 0.00117 0.00116 0.00113 0.00033 0.00031 0.00033 0.00002 0.00004 0.00000 0.00002 -0.00006 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00006 0.00010 -0.00003 0.00002 0.00006 -0.00005 0.00000 0.00004 0.00005 0.00005 0.00006 0.00009 0.00009 0.00009 0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00010 0.00012 0.00012 0.00008 0.00010 0.00010 0.00008 0.00011 0.00010 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00001 0.00002 0.00001 -0.00006 0.00006 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00007 -0.00004 0.00003 0.00002 -0.00002 0.00007 -0.00008 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00008 -0.00007 -0.00004 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00008 0.00006 -0.00179 -0.00181 -0.00179 0.00163 0.00160 0.00158 0.00043 0.00040 0.00042 0.00001 0.00003 -0.00009 -0.00006 -0.00004 -0.00002 0.00005 0.00007 -0.00003 -0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00011 0.00018 0.00022 0.00005 0.00012 0.00016 0.00003 0.00011 0.00014 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 0.00009 0.00009 0.00010 3.51811 3.05807 3.06026 3.51779 3.39315 3.60990 3.58659 3.59125 1.89295 2.65245 2.64910 1.92522 2.66431 2.53850 2.72536 2.65225 2.67072 2.65618 2.67167 2.06729 2.66280 2.06541 2.06716 2.88920 2.07944 2.07943 2.08642 2.08675 2.90085 2.08666 2.08672 2.08694 2.08693 2.08925 1.88461 1.88970 1.68140 2.10356 1.93643 1.91953 1.71767 1.71009 1.87213 1.86779 2.21359 2.20180 1.83054 1.82909 2.31306 2.14103 1.92474 2.25844 2.09998 2.03593 2.05397 2.19323 1.99400 2.17329 2.11577 2.10924 2.20134 1.97260 2.06464 2.10194 2.11660 2.07346 2.09172 2.11785 1.88233 1.86687 1.86500 1.96779 1.96885 1.90713 1.88496 1.88976 1.88734 1.94383 1.94432 1.91177 1.90632 1.88170 1.88145 1.94364 1.94373 1.90492 1.94167 1.94171 1.92000 1.88873 1.88493 1.88489 1.06558 -1.23877 3.06349 1.61879 -1.53414 -2.70911 0.42115 -0.33752 2.79273 -3.13834 0.00188 3.10848 -1.05365 0.98723 -3.12071 1.05550 -1.01453 -3.14064 -1.02621 1.02815 0.00003 -3.13719 3.14033 0.00310 3.13928 -0.00111 -0.00102 -3.14142 -0.00163 -3.13571 -3.13863 0.00169 0.00099 3.13585 3.13875 -0.00957 -3.14128 -0.01682 0.00534 3.12979 -3.14034 -0.00160 0.00942 -3.13502 3.12760 0.00252 -0.00163 -3.12671 -3.12715 -0.00405 0.00197 3.12507 -0.00577 -3.12858 3.13870 0.01589 3.13880 -1.07153 1.06862 1.08168 -3.12865 -0.98850 -1.08896 0.98390 3.12405 -1.05361 1.05367 -3.14157 -3.12995 -1.02267 1.06527 1.02248 3.12975 -1.06549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.005105 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.724309e-09 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 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 11 11 12 14 14 15 16 16 16 17 17 18 18 18 19 19 19 4 5 6 11 13 16 17 18 33 9 13 21 10 13 10 12 14 12 15 20 15 22 23 17 24 25 26 27 19 28 29 30 31 32 1.8617 1.6183 1.6194 1.8616 1.7955 1.9103 1.8979 1.9004 1.0017 1.4036 1.4019 1.0188 1.4099 1.3433 1.4422 1.4035 1.4133 1.4056 1.4138 1.094 1.4091 1.093 1.0939 1.5289 1.1004 1.1004 1.1041 1.1043 1.5351 1.1042 1.1042 1.1044 1.1044 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 13 17 1 9 9 13 10 7 7 10 8 8 9 1 1 12 9 9 11 2 2 7 10 10 15 11 11 14 2 2 2 17 17 24 3 3 3 16 16 26 3 3 3 19 19 28 18 18 18 30 30 31 1 1 1 1 1 1 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 11 6 11 11 16 18 33 13 21 21 13 10 12 12 9 14 14 12 15 15 11 20 20 7 8 8 15 22 22 14 23 23 17 24 25 24 25 25 16 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 107.9811 108.2714 96.3369 120.5242 110.9495 109.9817 98.4149 97.9798 107.2635 107.017 126.8298 126.1531 104.8831 104.7996 132.5285 122.6715 110.2796 129.399 120.3201 116.6493 117.6834 125.6637 114.2473 124.5208 121.2245 120.8505 126.1287 113.0207 118.2952 120.4326 121.272 118.7999 119.8475 121.3439 107.8497 106.9597 106.8605 112.7487 112.8051 109.2694 108.0013 108.271 108.1413 111.3732 111.4013 109.5352 109.2257 107.8144 107.7995 111.3626 111.3661 109.1425 111.2492 111.2524 110.0078 108.2159 107.9989 107.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 11 4 4 5 5 6 6 16 16 13 13 13 18 18 18 17 17 17 13 13 21 21 9 9 21 21 13 13 10 10 7 7 12 12 7 7 10 10 8 8 9 9 1 1 15 15 1 1 12 12 10 10 22 22 2 2 2 24 24 24 25 25 25 3 3 3 28 28 28 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 11 11 11 11 11 11 13 13 16 16 16 17 17 17 18 18 18 9 9 9 9 13 13 13 13 10 10 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 33 33 33 12 15 12 15 12 15 7 8 17 24 25 16 26 27 19 28 29 10 12 10 12 2 8 2 8 9 14 2 7 8 14 8 14 11 20 11 20 15 22 15 22 9 20 9 20 14 23 14 23 11 23 11 23 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 61.0565 -70.9713 175.5291 92.7522 -87.8993 -155.217 24.1314 -19.3358 160.0126 -179.8185 0.1048 178.2056 -60.2661 56.6662 -178.8973 60.3838 -58.2191 -179.9704 -58.8205 58.8845 0.0016 -179.7497 179.9325 0.1812 179.8702 -0.0625 -0.0614 -179.994 -0.0917 -179.6617 -179.8336 0.0948 0.0558 179.6708 179.8381 -0.5469 -179.9799 -0.9632 0.3058 179.3225 -179.9293 -0.0916 0.5381 -179.6242 179.1955 0.1429 -0.0943 -179.1469 -179.1704 -0.231 0.1128 179.0522 -0.3292 -179.2521 179.8346 0.9117 179.834 -61.4046 61.2148 61.9731 -179.2655 -56.646 -62.3943 56.3671 178.9866 -60.3731 60.3651 -180.0051 -179.3408 -58.6026 61.0272 58.5783 179.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.3242999999998 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.852457 0.000000 11.470149 4.408648 0.000000 1.634212 8.408779 12.001197 0.000000 1.454756 8.751651 12.054231 2.485826 0.000000 1.453747 7.995771 11.913578 2.503023 2.528581 0.000000 5.246393 2.689479 6.846469 5.854930 6.270188 5.319916 0.000000 5.898111 2.728757 5.573315 6.517739 6.532559 6.432013 2.222558 0.000000 3.998686 3.855522 7.653385 4.682109 4.945220 4.290240 1.371350 2.278913 0.000000 4.539539 3.828918 6.942656 5.210269 5.165479 5.161997 2.183364 1.375990 1.392021 0.000000 1.748830 6.212811 9.723690 2.687219 2.595713 2.577792 3.716377 4.150673 2.379055 2.790818 0.000000 2.722296 5.176919 9.047953 3.486639 3.845619 2.914446 2.530258 3.608755 1.395268 2.453272 1.398765 0.000000 6.198111 1.722407 5.528095 6.797703 7.051293 6.464679 1.367110 1.314234 2.212366 2.135240 4.521735 3.589910 0.000000 4.035171 5.172805 7.832816 4.714144 4.318671 4.979826 3.517627 2.520542 2.412082 1.405051 2.434672 2.843911 3.516706 0.000000 2.721949 6.213511 9.193333 3.486735 2.936495 3.827166 4.094171 3.737676 2.751912 2.411271 1.396744 2.436175 4.495786 1.400574 0.000000 8.855878 1.828231 2.744021 9.413166 9.555303 9.220281 4.102711 3.040039 4.952650 4.405777 7.125610 6.346841 2.790394 5.501109 6.773853 0.000000 10.312445 2.752417 1.817998 10.849389 11.050656 10.602586 5.365584 4.553667 6.357938 5.910582 8.596425 7.740569 4.150701 7.023150 8.290701 1.522052 0.000000 12.993232 5.475142 1.806924 13.516264 13.658977 13.324676 8.106846 7.142808 9.073685 8.518151 11.260814 10.462925 6.877213 9.508254 10.839372 4.137740 2.741533 0.000000 14.202258 6.891225 2.737050 14.720449 14.784043 14.612496 9.468145 8.307850 10.353525 9.678559 12.457046 11.748610 8.190707 10.554320 11.922645 5.404976 4.139009 1.516855 0.000000 2.903925 5.550517 9.671497 3.566286 4.216941 2.584334 2.872321 4.437144 2.160024 3.428177 2.182803 1.084114 4.143563 3.927765 3.430833 6.932890 8.236243 10.977217 12.324871 0.000000 5.593521 2.916027 7.290575 6.157118 6.742697 5.422857 1.011226 3.188669 2.130679 3.168705 4.257452 2.914861 2.125782 4.455758 4.870681 4.588991 5.668202 8.381442 9.807019 2.876288 0.000000 4.885365 5.579076 7.613883 5.499860 4.929612 5.935290 4.356281 2.851783 3.404162 2.173560 3.417373 3.929187 4.063444 1.085326 2.163495 5.552954 7.050978 9.360582 10.282800 5.013078 5.340517 0.000000 2.876239 7.217040 9.936570 3.540949 2.573722 4.177850 5.177203 4.641486 3.838936 3.388610 2.166678 3.423399 5.512288 2.139002 1.087117 7.639915 9.161968 11.633221 12.643708 4.337451 5.956754 2.462073 0.000000 8.710991 2.408682 2.945654 9.421007 9.276614 9.105154 4.268546 2.915239 4.943956 4.244121 6.977762 6.317199 2.952209 5.210899 6.515767 1.095709 2.167860 4.463697 5.598326 6.983389 4.863825 5.164939 7.322989 0.000000 8.714713 2.408066 2.941006 9.122098 9.387426 9.222188 4.269906 2.915024 4.946318 4.245903 6.981165 6.320354 2.951704 5.213169 6.518847 1.095725 2.167882 4.481845 5.613885 6.984679 4.865433 5.166000 7.324190 1.778649 0.000000 10.601315 2.944535 2.400128 11.002674 11.439515 10.863128 5.561579 5.003059 6.635935 6.314519 8.916086 7.987758 4.454684 7.481539 8.700117 2.165571 1.095448 2.884831 4.316334 8.404469 5.749196 7.577962 9.602630 3.077860 2.513099 0.000000 10.597726 2.947431 2.401456 11.251564 11.347337 10.764244 5.561774 5.001432 6.634206 6.311816 8.912637 7.985488 4.455280 7.477517 8.695872 2.163833 1.095602 2.855394 4.293640 8.404532 5.750385 7.573815 9.599251 2.507784 3.076710 1.780784 0.000000 13.102466 5.465075 2.402664 13.519352 13.858429 13.406457 8.118617 7.334691 9.152959 8.695241 11.389180 10.525717 6.953269 9.748818 11.046682 4.329348 2.883849 1.094532 2.147055 10.978332 8.313590 9.670689 11.877982 4.891040 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0 0 304.3242999999998 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.046729 0.000000 11.513113 4.519272 0.000000 1.861707 8.483731 11.870344 0.000000 1.618250 9.107170 12.195612 2.818644 0.000000 1.619416 8.289724 12.148169 2.824695 2.811277 0.000000 5.354394 2.787610 6.947876 5.884151 6.551622 5.511879 0.000000 6.012921 2.805835 5.503789 6.502454 6.798100 6.694906 2.289670 0.000000 4.074184 3.973267 7.696406 4.684498 5.194944 4.480391 1.403608 2.340354 0.000000 4.621461 3.943641 6.893151 5.178769 5.399656 5.404096 2.254823 1.409887 1.442204 0.000000 1.861566 6.300669 9.651650 2.774245 2.870254 2.854517 3.734415 4.152862 2.359207 2.760122 0.000000 2.790761 5.307303 9.093853 3.535771 4.091242 3.092042 2.569670 3.673941 1.403512 2.497031 1.405589 0.000000 6.313698 1.795546 5.575043 6.801416 7.330236 6.694484 1.401866 1.343316 2.255447 2.182930 4.530697 3.643007 0.000000 4.130314 5.287467 7.710672 4.693818 4.546567 5.260204 3.600306 2.552370 2.476945 1.413284 2.429772 2.913596 3.570239 0.000000 2.812412 6.344617 9.095940 3.498682 3.160582 4.111043 4.178266 3.779821 2.809311 2.422990 1.413785 2.508316 4.557261 1.409096 0.000000 8.934107 1.910273 2.780854 9.344727 9.765703 9.452506 4.168246 2.977908 4.988380 4.383272 7.087215 6.391878 2.806602 5.448710 6.745391 0.000000 10.415479 2.788749 1.897929 10.795114 11.281804 10.862448 5.448527 4.500397 6.413795 5.900539 8.579534 7.811597 4.173559 6.975588 8.272669 1.528895 0.000000 13.173848 5.634408 1.900388 13.516287 13.941613 13.693088 8.312883 7.175681 9.233531 8.584162 11.319945 10.636325 7.016225 9.504492 10.867889 4.250570 2.866186 0.000000 14.321824 7.055602 2.808760 14.649534 14.988474 14.938146 9.655676 8.311717 10.480232 9.701820 12.460368 11.881507 8.314514 10.490658 11.884701 5.509378 4.267048 1.535067 0.000000 2.900585 5.756257 9.824666 3.613985 4.385147 2.622711 2.975266 4.555282 2.215139 3.510813 2.183271 1.093966 4.263523 4.006664 3.488036 7.068703 8.410225 11.268514 12.577565 0.000000 5.718339 3.010734 7.446718 6.225179 7.039757 5.599867 1.018785 3.260544 2.173110 3.249700 4.303401 2.971094 2.165241 4.551760 4.974701 4.689340 5.794148 8.644962 10.057729 3.006387 0.000000 4.998460 5.668489 7.411833 5.483335 5.159518 6.237175 4.434365 2.865556 3.470904 2.181004 3.432908 4.006512 4.104539 1.092967 2.186106 5.453849 6.944756 9.270242 10.125271 5.099618 5.430092 0.000000 2.908483 7.372228 9.848820 3.526755 2.703493 4.408665 5.271510 4.717674 3.901936 3.429064 2.175959 3.476589 5.598471 2.187636 1.093896 7.636278 9.163210 11.667061 12.604618 4.357514 6.063668 2.545515 0.000000 8.739223 2.467053 3.003812 9.331203 9.431049 9.296265 4.290209 2.831485 4.937121 4.188095 6.895017 6.314907 2.937418 5.128565 6.450280 1.100396 2.202162 4.604323 5.730411 7.058273 4.913032 5.046057 7.286037 0.000000 8.689628 2.465635 3.008590 8.919385 9.497869 9.350880 4.256483 2.777038 4.891010 4.132294 6.840936 6.266848 2.901588 5.070675 6.392226 1.100386 2.202849 4.621445 5.747457 7.018297 4.888674 4.988567 7.230666 1.794690 0.000000 10.728513 2.984655 2.476913 10.951344 11.699297 11.137690 5.663099 4.961360 6.709774 6.318668 8.920499 8.080497 4.490369 7.447257 8.698719 2.187908 1.104097 2.996735 4.438899 8.609714 5.900498 7.481575 9.618152 3.118967 2.547528 0.000000 10.767663 2.983306 2.475201 11.289755 11.644050 11.089785 5.686466 4.991844 6.742105 6.354908 8.961170 8.116354 4.512177 7.486978 8.741320 2.188382 1.104257 2.973328 4.420305 8.640359 5.917981 7.520875 9.659990 2.548854 3.119807 1.803826 0.000000 13.269801 5.593264 2.472799 13.490171 14.134388 13.752950 8.303064 7.339803 9.291455 8.737815 11.431684 10.681489 7.065275 9.723775 11.056959 4.413660 2.974954 1.104215 2.193314 11.259615 8.561153 9.558776 11.893339 4.999850 4.685021 2.685245 3.207635 0.000000 13.277530 5.583092 2.472611 13.742133 14.063031 13.692210 8.302682 7.340440 9.295001 8.742255 11.440175 10.687867 7.062846 9.729970 11.065688 4.402485 2.975370 1.104248 2.193382 11.263670 8.559396 9.564383 11.901107 4.651595 5.004628 3.239516 2.661195 1.799537 0.000000 14.353057 7.337569 3.002070 14.789333 14.921521 14.998485 9.845879 8.380848 10.596105 9.745422 12.497299 11.987491 8.485155 10.455513 11.855707 5.704025 4.604292 2.191999 1.104360 12.723673 10.303303 10.028174 12.529139 5.712427 6.001325 5.010311 4.662520 3.114131 2.545147 0.000000 14.345714 7.345156 3.002043 14.556610 14.988153 15.053436 9.846039 8.380071 10.592815 9.741230 12.489338 11.981636 8.486994 10.449516 11.847345 5.712442 4.603929 2.192038 1.104359 12.719922 10.304625 10.022569 12.521524 5.997635 5.738838 4.673056 4.992738 2.545277 3.114216 1.789334 0.000000 15.284930 7.808617 3.804535 15.607112 15.995007 15.845580 10.487768 9.273115 11.384517 10.674286 13.425665 12.787934 9.181179 11.514665 12.900273 6.396411 5.043046 2.177177 1.105585 13.438827 10.818782 11.184465 13.645960 6.667734 6.687990 5.090438 5.066745 2.542368 2.542607 1.787870 1.787830 0.000000 2.361407 9.462353 12.869594 1.001708 2.987800 3.071130 6.833077 7.498494 5.647961 6.164088 3.668492 4.439557 7.787926 5.625181 4.368795 10.345790 11.794514 14.516897 15.647453 4.391318 7.120455 6.371948 4.240619 10.326085 9.918308 11.941808 12.283036 14.484453 14.742493 15.785264 15.545682 16.606198 0.000000 1.1126333 0.0712083 0.0682756 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 58408 LenC2= 8704 LenP2D= 26341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1954.79840891392 -1954.75916828568 0.039240628239 -1955.29694789315 -0.537779607471 -1955.37492338990 -0.077975496746 -1955.47119785595 -0.096274466049 -1955.47693585902 -0.005738003068 -1955.47786466912 -0.000928810101 -1955.47809240502 -0.000227735904 -1955.47812352521 -0.000031120185 -1955.47812512918 -0.000001603969 -1955.47837814672 -0.000253017541 -1955.47837829474 -0.000000148020 -1955.47837817644 0.000000118297 -1955.47837851485 -0.000000338414 -1955.47837852653 -0.000000011677 -1955.47837852712 -0.000000000588 -1955.47837852716 -0.000000000044 -1955.47837852715 0.000000000011 -1955.47837852717 -0.000000000016 -1955.47837853 19 1.951363285933e+03 -8.070497748284e+03 2.435574710254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 2818572288 MDV= 2386091687 LenX= 2386091687 LenY= 2386032682 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17320186e+00 6.57372433e-01 -9.85761794e-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 16 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.078285001 -0.011499126 -0.029230127 0.021065068 0.040441538 -0.000204087 -0.011455881 -0.038278559 -0.000830169 -0.022154541 0.016086478 -0.084321362 -0.071384075 -0.141118459 0.065318368 -0.037363172 0.149593052 0.056655452 -0.004069180 0.037492260 0.000062871 0.020294910 -0.033155700 -0.000281167 -0.028391037 0.015137533 0.000963801 -0.009465612 -0.038793958 -0.000182051 0.044724742 0.003851920 -0.006430991 0.001657187 0.009187671 -0.000971328 0.003989686 -0.002646405 0.000149616 -0.000473413 -0.004041993 0.000210314 0.006142924 -0.018969425 -0.002916547 0.006442479 -0.022157900 -0.000189924 -0.011998914 0.018951587 0.000145309 0.018382067 0.013687941 0.000531393 0.005120478 -0.003635383 -0.000006925 -0.006887492 0.005174100 0.001168731 0.000094532 0.007005449 0.000181738 0.003045055 -0.004535699 0.000115082 -0.005860581 -0.002538995 0.002255666 -0.001596332 -0.003278685 0.002660797 -0.001686082 -0.003337882 -0.002685613 0.000204814 0.005387606 -0.004787477 0.000503960 0.005094286 0.004871835 -0.000338859 0.005639961 -0.005129039 -0.000548736 0.005368632 0.005418480 -0.000406695 -0.004347142 0.004238053 -0.000272267 -0.004167615 -0.004509596 0.005649393 0.003347473 0.000169025 -0.001249426 -0.004944561 -0.002440131 0.149593052 0.029349432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1955.56766464876 -1955.56767551792 -0.000010869160 -1955.56767530881 0.000000209120 -1955.56767554627 -0.000000237464 -1955.56767556914 -0.000000022866 -1955.56767557888 -0.000000009749 -1955.56767557952 -0.000000000639 -1955.56767557970 -0.000000000180 -1955.56767557967 0.000000000029 -1955.56767558 9 1.948861352776e+03 -7.963653132661e+03 2.384363734734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 2818572288 MDV= 2386091687 LenX= 2386091687 LenY= 2386032682 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.320369 -88.125664 -88.082463 -18.801228 -18.784052 -18.783667 -14.084374 -14.016274 -10.017383 -9.981046 -9.972953 -9.962201 -9.953405 -9.952246 -9.945341 -9.940384 -9.936069 -9.935436 -9.902310 -7.910871 -7.727084 -7.683204 -5.930471 -5.929513 -5.928020 -5.750566 -5.744958 -5.736326 -5.706860 -5.702272 -5.691543 -1.002847 -0.969430 -0.916589 -0.899771 -0.839394 -0.815317 -0.773601 -0.742801 -0.720369 -0.714637 -0.691290 -0.646472 -0.626085 -0.604731 -0.581931 -0.563642 -0.554825 -0.538100 -0.521948 -0.488239 -0.476050 -0.465152 -0.443692 -0.442071 -0.427306 -0.426379 -0.423163 -0.415645 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0.686564 0.694778 0.705599 0.727705 0.739852 0.758945 0.783258 0.790157 0.790709 0.803857 0.809003 0.813940 0.830737 0.843453 0.859385 0.875249 0.894624 0.915602 0.934144 0.941020 0.955233 0.971719 0.984766 1.000903 1.017723 1.019903 1.030278 1.066555 1.070214 1.080006 1.092965 1.099469 1.111265 1.118326 1.143541 1.176424 1.246543 1.274507 1.298354 1.322355 1.384908 1.402886 1.416725 1.499868 1.597177 5.009256 5.049300 5.084844 5.094874 5.108111 5.142153 5.149366 5.233622 5.281307 7.304091 7.359683 7.452044 22.288514 22.435568 22.478929 22.516902 22.524321 22.550668 22.608047 22.610012 22.620991 22.674454 22.748286 31.456720 31.548202 41.354864 41.411010 41.450074 191.536618 191.593918 191.717789 121.098370 121.095974 121.096370 29.119378 29.118420 29.118416 22.044464 22.046234 15.955300 15.953778 15.953341 15.953126 15.957029 15.954130 15.957311 15.955049 15.958575 15.954831 15.957460 18.407994 18.392247 18.393024 17.470636 17.476681 17.477036 17.451510 17.460622 17.472824 17.452781 17.460026 17.474302 2.580551 1.796801 2.775834 2.867698 2.082901 1.602569 1.738610 1.772637 1.806952 1.638351 1.859255 2.272997 2.036838 1.588100 1.647948 1.879976 1.654806 1.633374 1.565507 1.794575 2.079464 1.914380 0.939478 1.604491 1.133540 1.308482 1.618380 0.928349 2.380856 1.478454 1.641382 1.344995 2.201612 1.106777 1.448455 1.232354 1.135892 1.800267 1.065868 1.737132 1.401672 2.187497 1.733847 2.030265 1.858378 2.082378 2.317406 1.971164 2.460128 1.459394 1.753044 1.841377 3.300739 2.141186 1.962451 1.869004 2.363835 2.322881 2.144521 2.694473 2.253639 2.991916 1.557945 1.498706 2.433164 1.144151 1.904895 1.327157 1.132530 1.084251 1.359498 1.320925 1.215099 1.570130 1.442599 1.337202 1.208107 1.158211 0.918722 1.315718 2.263877 1.299511 1.254312 1.423158 1.298107 1.500431 1.232552 1.637508 1.291474 1.134121 1.313330 1.788791 1.226401 1.501316 1.447987 1.581640 1.820540 1.452537 1.877793 1.701629 1.594891 1.719327 1.864747 1.841211 1.859100 2.447014 2.054321 2.037706 2.262045 1.730112 1.623974 2.535145 2.533244 2.438406 2.677765 2.554398 1.640490 2.747150 2.118945 2.576110 2.608172 2.472469 2.178277 2.399483 2.492143 2.407523 2.904232 2.612498 2.638313 2.556175 2.441182 2.502256 2.875294 2.296513 2.525252 2.471272 2.581078 2.520641 2.627068 2.489684 2.418185 2.740844 2.606474 2.702300 2.810290 2.838717 2.647562 2.573285 2.719359 2.825203 2.907418 3.004261 2.905103 3.054007 3.202090 2.981925 3.185242 2.883962 2.835850 3.020508 2.491394 2.728739 2.598344 2.862700 2.588468 2.810445 2.716290 2.748181 2.555879 2.767833 2.665736 2.620351 3.258687 4.375011 2.720821 4.741153 2.992393 3.857823 4.262224 4.776526 13.805266 13.876706 13.877281 13.839475 13.879281 13.841828 13.887272 13.887385 13.871036 29.711702 29.699384 29.807634 57.406762 57.403349 57.407215 57.408861 57.408042 57.406300 57.386607 57.390504 57.379999 57.397999 57.383917 80.072056 80.069200 105.861106 105.855500 105.852889 495.297024 495.136218 495.322923 1.948861352776D+03 PT6579.700S 2017-08-27T15:25:20.000+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 S S S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 1.170546 0.299588 0.238458 -0.585057 -0.540843 -0.530589 -0.383454 0.036173 0.319418 0.001418 -0.197585 -0.360050 -0.267336 -0.308599 -0.215682 -0.615634 -0.659006 -0.627420 -0.664558 0.289401 0.329516 0.261795 0.279989 0.298390 0.296899 0.265665 0.264639 0.255830 0.256436 0.233580 0.233254 0.225982 0.398838 0.00000 -18.78367 -14.08437 -14.01627 -10.01738 -9.98105 -9.97295 -9.96220 -9.95340 -9.95225 -9.94534 -9.94038 -9.93607 -9.93544 -9.90231 -7.91087 -7.72708 -7.68320 -5.93047 -5.92951 -5.92802 -5.75057 -5.74496 -5.73633 -5.70686 -5.70227 -5.69154 -1.00285 -0.96943 -0.91659 -0.89977 -0.83939 -0.81532 -0.77360 -0.74280 -0.72037 -0.71464 -0.69129 -0.64647 -0.62608 -0.60473 -0.58193 -0.56364 -0.55483 -0.53810 -0.52195 -0.48824 -0.47605 -0.46515 -0.44369 -0.44207 -0.42731 -0.42638 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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 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 -88.32037 -88.12566 -88.08246 -18.80123 -18.78405 -18.78367 -14.08437 -14.01627 -10.01738 -9.98105 -9.97295 -9.96220 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0.20701 -0.57855 0.78172 0.11203 -0.40460 0.98783 0.18156 -0.33947 -0.02753 -0.64911 -0.89596 0.00704 -0.04566 0.14974 0.20093 -0.08505 0.13470 0.28705 -0.07036 -0.03021 -0.00647 0.00364 0.00382 -0.05045 0.02090 -0.00992 0.00000 0.10771 -0.02344 -0.09770 0.10763 -0.02233 0.28367 -0.33917 -0.00348 0.06328 -0.00886 -0.03571 0.04935 0.04438 0.14019 0.03710 0.01091 0.00170 -0.00352 0.00006 0.00136 0.00330 0.00541 -0.07568 0.00893 -0.00258 -0.01952 -0.00921 0.00044 -0.00561 0.00294 0.00050 0.00686 -0.00963 -0.00026 0.00827 0.00892 -0.00234 0.00481 -0.07070 -0.00397 -0.02299 -0.01539 0.00230 -0.00044 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22732 0.97818 1.00470 1.16186 0.54783 1.79850 1.79658 1.79482 0.20891 0.20766 0.21029 0.71881 0.71017 0.65798 0.50916 0.25994 0.48148 0.74105 1.22733 0.97811 1.00708 1.08701 0.83611 1.78808 1.79627 1.81095 0.21207 0.21113 0.20907 0.57239 0.67348 0.85810 0.28570 0.54826 0.92389 0.74106 1.22734 0.97780 1.00890 1.07226 0.88348 1.78813 1.79350 1.81306 0.21275 0.21232 0.20918 0.56430 0.62879 0.88074 0.33721 0.51432 0.97023 1.13266 0.85919 0.96529 0.95969 1.06091 1.33379 0.94089 0.36206 0.57937 0.37429 1.13289 0.85885 0.98432 1.01217 1.18335 0.93898 1.13331 0.47002 0.34695 0.44329 1.13288 0.85886 0.98361 1.01170 1.21973 0.88125 1.15655 0.48980 0.31633 0.45766 1.15913 0.83111 0.82690 0.73849 0.96070 1.00059 1.16266 0.07930 0.19841 0.45600 1.15977 0.83027 0.88323 0.77903 0.99815 1.01174 0.90879 0.08266 0.04922 0.30755 1.17431 0.81398 0.76044 0.28638 0.90336 0.85878 0.83958 -0.14616 -0.03097 0.21006 1.17436 0.81393 0.76560 0.39643 0.85120 0.93093 0.81217 -0.02033 0.04717 0.22100 1.17441 0.81391 0.75031 0.58773 0.75969 0.94838 0.87344 -0.08234 -0.03673 0.26068 1.17429 0.81408 0.74397 0.57190 0.90471 0.94810 0.78889 0.01392 0.18843 0.21692 1.17440 0.81413 0.77487 0.48317 0.84908 0.87207 0.83006 -0.00458 0.15998 0.23505 1.17437 0.81407 0.75242 0.55966 0.91148 0.94313 0.76287 0.00320 0.15793 0.22894 1.17437 0.81410 0.75310 0.54285 0.92600 0.92550 0.76690 0.03007 0.07083 0.22094 1.17437 0.81415 0.72410 0.78121 0.82677 0.81484 0.98502 0.04302 0.12468 0.28446 1.17431 0.81422 0.71104 0.79658 0.83663 0.85050 0.95717 0.05797 0.16438 0.26834 1.17436 0.81428 0.72096 0.75067 0.79310 0.88482 0.94848 0.09039 0.13708 0.26880 1.17423 0.81440 0.72359 0.68623 0.87966 0.89529 0.93490 0.15543 0.17361 0.21621 0.50423 0.20052 0.48578 0.18512 0.51024 0.22667 0.50688 0.21262 0.50577 0.19605 0.50540 0.19502 0.50857 0.23024 0.50857 0.23163 0.51116 0.23734 0.51114 0.23730 0.50842 0.25909 0.50841 0.25911 0.50841 0.26834 0.47439 0.14437 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 S S S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.984746 0.233907 0.164628 -0.568151 -0.504128 -0.508373 -0.413294 -0.010417 0.330231 0.007540 -0.049496 -0.365212 -0.188237 -0.308063 -0.224657 -0.572622 -0.631140 -0.582941 -0.653544 0.295251 0.329103 0.263088 0.280505 0.298185 0.299583 0.261190 0.259796 0.251506 0.251561 0.232487 0.232486 0.223248 0.381234 0.00000 2.57182626e+00 1.20226827e+00 -5.13737150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5369 3.0559 -1.3058 7.3331 -133.2051 -129.4651 -139.8081 7.2494 12.2037 0.4288 0.9543 4.6943 -5.6486 7.2494 12.2037 0.4288 258.6229 2.6491 4.6263 -39.5000 39.0081 -102.0472 -43.9863 -0.9338 -2.3894 -4.1063 -16069.5724 -999.9897 -328.1157 167.3734 715.9567 -85.6149 -3.7142 -43.1846 -5.5533 -3401.8262 -3048.7327 -252.2403 32.9791 5.5389 -21.8259 0 -1955.5676756 5.268E-9 4.418E-6 0.7095048,3.490116,-4.1996208,5.3897383,9.0731158,0.3187656 C01 [X(C11H14N2O3S3)] 2.5718263 1.2022683 -0.5137372 @ 0.000006151 0.000018405 0.000001227 0.000005390 0.000002575 0.000002558 -0.000004388 -0.000005788 -0.000000269 0.000000241 0.000001774 -0.000002616 -0.000003090 -0.000008921 0.000002433 0.000002765 -0.000011041 -0.000002821 0.000014427 -0.000001818 0.000008711 0.000004543 -0.000001071 0.000000530 -0.000002874 -0.000005834 -0.000000823 -0.000002329 0.000003737 -0.000003635 -0.000006850 -0.000001128 -0.000000743 0.000000825 -0.000000209 0.000002099 -0.000020315 0.000002499 -0.000001448 -0.000001260 -0.000000953 -0.000001284 0.000001847 0.000000993 -0.000000973 0.000001213 -0.000003354 0.000001740 -0.000002916 0.000006211 -0.000002005 0.000011616 0.000006160 0.000002380 -0.000002960 0.000000315 -0.000001816 0.000000805 -0.000000273 0.000000885 -0.000001269 -0.000000310 -0.000003606 0.000000040 0.000000063 -0.000002383 0.000000371 0.000000015 -0.000002849 0.000001448 0.000000865 -0.000000244 -0.000000741 0.000001318 -0.000000087 -0.000000801 0.000000141 0.000002835 0.000000924 -0.000003540 0.000002105 -0.000001825 -0.000001229 0.000001255 -0.000001180 -0.000002055 0.000000412 0.000000274 -0.000000672 -0.000000479 -0.000000079 0.000002183 -0.000000143 0.000000065 -0.000000191 0.000001601 -0.000000066 0.000001134 -0.000002550 304.3242999999998 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000122395 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N2O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.3242999999998 0 1 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2704.inp" -scrdir="/scratch/" chk=000122395-Freq.chk nprocshared=8 mem=21GB #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 000122395 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000023 0.000008 0.052884 0.014785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.775143e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.8604351873 242 548 242 83 83 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 33 33 33 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 0 304.3242999999998 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.046728 0.000000 11.513113 4.519273 0.000000 1.861706 8.483731 11.870344 0.000000 1.618251 9.107170 12.195612 2.818643 0.000000 1.619416 8.289724 12.148169 2.824695 2.811277 0.000000 5.354393 2.787610 6.947876 5.884150 6.551622 5.511879 0.000000 6.012921 2.805834 5.503789 6.502454 6.798100 6.694906 2.289670 0.000000 4.074183 3.973267 7.696406 4.684498 5.194944 4.480391 1.403607 2.340355 0.000000 4.621461 3.943640 6.893151 5.178769 5.399656 5.404096 2.254823 1.409888 1.442204 0.000000 1.861566 6.300669 9.651650 2.774244 2.870255 2.854517 3.734414 4.152862 2.359206 2.760122 0.000000 2.790760 5.307302 9.093853 3.535771 4.091242 3.092042 2.569669 3.673941 1.403511 2.497030 1.405588 0.000000 6.313697 1.795547 5.575043 6.801415 7.330236 6.694484 1.401865 1.343316 2.255447 2.182929 4.530697 3.643006 0.000000 4.130313 5.287466 7.710672 4.693818 4.546567 5.260204 3.600305 2.552370 2.476945 1.413284 2.429772 2.913596 3.570239 0.000000 2.812412 6.344616 9.095939 3.498682 3.160582 4.111043 4.178266 3.779821 2.809311 2.422990 1.413785 2.508316 4.557261 1.409095 0.000000 8.934107 1.910274 2.780854 9.344728 9.765703 9.452507 4.168247 2.977908 4.988381 4.383272 7.087215 6.391878 2.806603 5.448710 6.745392 0.000000 10.415479 2.788750 1.897929 10.795114 11.281803 10.862448 5.448527 4.500397 6.413795 5.900539 8.579534 7.811596 4.173559 6.975588 8.272669 1.528895 0.000000 13.173848 5.634409 1.900388 13.516287 13.941614 13.693088 8.312883 7.175681 9.233532 8.584162 11.319945 10.636325 7.016226 9.504493 10.867889 4.250570 2.866186 0.000000 14.321824 7.055602 2.808760 14.649534 14.988474 14.938146 9.655676 8.311716 10.480232 9.701821 12.460367 11.881506 8.314514 10.490658 11.884700 5.509378 4.267047 1.535067 0.000000 2.900585 5.756257 9.824666 3.613985 4.385148 2.622711 2.975266 4.555283 2.215139 3.510813 2.183271 1.093967 4.263523 4.006664 3.488036 7.068704 8.410226 11.268515 12.577566 0.000000 5.718339 3.010734 7.446718 6.225179 7.039757 5.599867 1.018785 3.260544 2.173109 3.249699 4.303401 2.971094 2.165241 4.551760 4.974701 4.689340 5.794149 8.644962 10.057729 3.006387 0.000000 4.998459 5.668489 7.411833 5.483335 5.159518 6.237175 4.434364 2.865556 3.470903 2.181004 3.432908 4.006511 4.104539 1.092967 2.186106 5.453849 6.944756 9.270243 10.125272 5.099618 5.430092 0.000000 2.908482 7.372228 9.848820 3.526754 2.703493 4.408664 5.271510 4.717674 3.901936 3.429064 2.175958 3.476588 5.598470 2.187636 1.093896 7.636278 9.163210 11.667062 12.604618 4.357514 6.063668 2.545515 0.000000 8.739223 2.467053 3.003812 9.331203 9.431049 9.296265 4.290209 2.831485 4.937122 4.188095 6.895017 6.314907 2.937419 5.128565 6.450280 1.100395 2.202161 4.604323 5.730410 7.058274 4.913033 5.046057 7.286037 0.000000 8.689628 2.465636 3.008590 8.919385 9.497869 9.350881 4.256483 2.777038 4.891011 4.132294 6.840936 6.266848 2.901588 5.070675 6.392226 1.100387 2.202848 4.621445 5.747457 7.018297 4.888674 4.988568 7.230667 1.794691 0.000000 10.728512 2.984655 2.476912 10.951344 11.699297 11.137690 5.663099 4.961359 6.709774 6.318668 8.920499 8.080496 4.490369 7.447257 8.698718 2.187908 1.104097 2.996735 4.438899 8.609715 5.900498 7.481575 9.618152 3.118966 2.547527 0.000000 10.767663 2.983306 2.475202 11.289755 11.644050 11.089785 5.686466 4.991843 6.742105 6.354908 8.961170 8.116354 4.512178 7.486978 8.741319 2.188381 1.104258 2.973328 4.420304 8.640359 5.917981 7.520875 9.659990 2.548854 3.119808 1.803826 0.000000 13.269800 5.593264 2.472799 13.490170 14.134387 13.752950 8.303064 7.339802 9.291455 8.737815 11.431683 10.681488 7.065275 9.723775 11.056959 4.413660 2.974953 1.104215 2.193315 11.259614 8.561153 9.558775 11.893339 4.999849 4.685020 2.685244 3.207635 0.000000 13.277529 5.583092 2.472612 13.742133 14.063031 13.692210 8.302682 7.340440 9.295001 8.742255 11.440174 10.687866 7.062847 9.729971 11.065688 4.402485 2.975370 1.104247 2.193382 11.263671 8.559396 9.564383 11.901107 4.651595 5.004628 3.239515 2.661195 1.799537 0.000000 14.353057 7.337570 3.002071 14.789333 14.921522 14.998485 9.845879 8.380848 10.596105 9.745422 12.497299 11.987491 8.485156 10.455514 11.855707 5.704025 4.604293 2.191999 1.104360 12.723673 10.303303 10.028175 12.529140 5.712427 6.001325 5.010312 4.662520 3.114132 2.545147 0.000000 14.345714 7.345157 3.002043 14.556610 14.988153 15.053436 9.846039 8.380071 10.592815 9.741231 12.489338 11.981636 8.486994 10.449517 11.847345 5.712442 4.603929 2.192038 1.104359 12.719922 10.304626 10.022570 12.521524 5.997635 5.738838 4.673056 4.992739 2.545277 3.114216 1.789334 0.000000 15.284930 7.808618 3.804535 15.607112 15.995007 15.845580 10.487769 9.273115 11.384518 10.674286 13.425666 12.787934 9.181180 11.514665 12.900273 6.396411 5.043046 2.177177 1.105585 13.438828 10.818783 11.184465 13.645960 6.667734 6.687990 5.090438 5.066746 2.542370 2.542608 1.787870 1.787830 0.000000 2.361407 9.462352 12.869594 1.001708 2.987800 3.071130 6.833076 7.498494 5.647960 6.164087 3.668492 4.439556 7.787925 5.625181 4.368795 10.345790 11.794513 14.516897 15.647453 4.391318 7.120455 6.371947 4.240618 10.326085 9.918308 11.941808 12.283036 14.484453 14.742493 15.785264 15.545682 16.606199 0.000000 C11H14N2O3S3 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 0 304.3242999999998 AuxInfo=1/0/N:19,18,15,14,17,16,12,11,10,9,13,8,7,4,5,6,3,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:33SSSOO1O1NN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s1;s9s11;s2s7s8;s10;s11s14;s2;s3s16;s3;s18;s12;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1126335 0.0712083 0.0682756 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= 11935 NPrTT= 58408 LenC2= 8704 LenP2D= 26341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1954.84588787559 -1954.56813177509 0.277756100500 -1954.93990454243 -0.371772767342 -1953.69134811446 1.248556427967 -1955.30172700189 -1.610378887429 -1955.23565819342 0.066068808472 -1955.40260092725 -0.166942733828 -1955.56150763124 -0.158906703991 -1955.56543258886 -0.003924957623 -1955.56716647767 -0.001733888811 -1955.56740154847 -0.000235070797 -1955.56742980304 -0.000028254568 -1955.56743592050 -0.000006117462 -1955.56767160788 -0.000235687379 -1955.56767008673 0.000001521151 -1955.56767188092 -0.000001794193 -1955.56767186363 0.000000017295 -1955.56767195976 -0.000000096135 -1955.56767198179 -0.000000022031 -1955.56767198200 -0.000000000211 -1955.56767198204 -0.000000000035 -1955.56767198209 -0.000000000048 -1955.56767198 22 1.948861356550e+03 -7.963653242577e+03 2.384363778857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655330. IVT= 198092 IEndB= 198092 NGot= 2818572288 MDV= 2386091291 LenX= 2386091291 LenY= 2386032286 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467348. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.15D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.20D+02 3.90D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.45D+00 1.88D-01. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.44D-03 6.19D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.02D-07 1.03D-04. 20 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.85D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 8.92D-15 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.125 -12.274 188.422 0.296 1.253 112.619 570.005 -35.308 473.867 -15.107 5.043 224.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1593.900S 2017-08-27T15:29:01.000+02:00 -88.32037 -88.12567 -88.08246 -18.80123 -18.78405 -18.78367 -14.08437 -14.01627 -10.01738 -9.98105 -9.97295 -9.96220 -9.95340 -9.95225 -9.94534 -9.94038 -9.93607 -9.93544 -9.90231 -7.91087 -7.72709 -7.68320 -5.93047 -5.92951 -5.92802 -5.75057 -5.74496 -5.73633 -5.70686 -5.70227 -5.69154 -1.00285 -0.96943 -0.91659 -0.89977 -0.83939 -0.81532 -0.77360 -0.74280 -0.72037 -0.71464 -0.69129 -0.64647 -0.62608 -0.60473 -0.58193 -0.56364 -0.55483 -0.53810 -0.52195 -0.48824 -0.47605 -0.46515 -0.44369 -0.44207 -0.42731 -0.42638 -0.42316 -0.41564 -0.40934 -0.39671 -0.38454 -0.38252 -0.36445 -0.35527 -0.35414 -0.34815 -0.34284 -0.32911 -0.32274 -0.30599 -0.30422 -0.28519 -0.28188 -0.27694 -0.27079 -0.26177 -0.25809 -0.24934 -0.24566 -0.23621 -0.21609 -0.19511 -0.12005 -0.08855 -0.06349 -0.04248 -0.03531 -0.02326 -0.01508 0.00010 0.00545 0.01304 0.03683 0.04977 0.05479 0.07206 0.08450 0.08568 0.09514 0.10742 0.12713 0.13236 0.13809 0.14238 0.14977 0.15439 0.15947 0.16064 0.16903 0.17305 0.18146 0.18958 0.19330 0.19860 0.21656 0.23882 0.24166 0.24816 0.25393 0.26043 0.26951 0.27845 0.28143 0.28486 0.28975 0.28980 0.29917 0.30662 0.30956 0.31602 0.32950 0.33525 0.34710 0.34946 0.35496 0.37197 0.37908 0.38603 0.39100 0.39417 0.39932 0.40994 0.42857 0.43379 0.43976 0.45551 0.47254 0.47819 0.50162 0.50652 0.51942 0.54326 0.55359 0.56685 0.57153 0.57584 0.58674 0.59453 0.59957 0.60569 0.61451 0.61870 0.62335 0.62976 0.63481 0.68656 0.69478 0.70560 0.72771 0.73985 0.75894 0.78326 0.79016 0.79071 0.80386 0.80900 0.81394 0.83074 0.84345 0.85938 0.87525 0.89462 0.91560 0.93414 0.94102 0.95523 0.97172 0.98476 1.00090 1.01772 1.01990 1.03028 1.06655 1.07021 1.08001 1.09296 1.09947 1.11126 1.11832 1.14354 1.17642 1.24654 1.27450 1.29835 1.32236 1.38491 1.40289 1.41673 1.49987 1.59718 5.00925 5.04930 5.08485 5.09488 5.10811 5.14216 5.14937 5.23362 5.28130 7.30409 7.35968 7.45204 22.28851 22.43557 22.47893 22.51690 22.52432 22.55067 22.60805 22.61001 22.62099 22.67445 22.74829 31.45672 31.54820 41.35486 41.41101 41.45007 191.53662 191.59392 191.71779 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 S S S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.984772 0.233901 0.164631 -0.568157 -0.504136 -0.508377 -0.413287 -0.010419 0.330223 0.007530 -0.049532 -0.365179 -0.188233 -0.308063 -0.224645 -0.572617 -0.631141 -0.582936 -0.653545 0.295247 0.329102 0.263088 0.280502 0.298185 0.299581 0.261189 0.259796 0.251503 0.251560 0.232486 0.232486 0.223248 0.381235 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 S S S O O O N N C C C C C C C C C C C 0.984772 0.233901 0.164631 -0.186922 -0.504136 -0.508377 -0.084185 -0.010419 0.330223 0.007530 -0.049532 -0.069932 -0.188233 -0.044975 0.055857 0.025149 -0.110157 -0.079872 0.034676 0.00000 -2.57716517e+00 1.17340404e+00 5.52275437e-01 3.83124775e+02 -1.22742774e+01 1.88421624e+02 2.95788754e-01 1.25314166e+00 1.12619196e+02 -13.5335 -3.6440 -0.0016 -0.0009 0.0006 3.9961 8.9979 16.3653 24.1853 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 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 8.7734 15.1367 24.0207 30.6272 30.7425 43.2955 65.5436 89.7149 96.4566 104.5994 123.2433 159.8083 173.4736 200.7668 213.0593 230.7131 237.6852 268.3097 273.6051 306.4200 315.2610 334.2968 362.8157 375.0823 396.6927 432.7987 454.8637 496.2798 539.2376 589.7976 602.1882 615.9400 626.3497 650.7694 654.4537 670.3027 743.2334 770.5892 773.7367 791.4700 807.7097 830.3313 836.7246 881.9655 884.9471 930.7356 954.7498 964.8028 968.8232 997.0012 1033.5422 1035.8427 1045.9215 1049.2982 1078.6181 1110.3161 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