Gaussian 09 GINC-KIMIK2063 CBGUSER 000183396 EM64L-G09RevD.01 15-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 296.2590999999998 0 1 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1708.inp" -scrdir="/scratch/" chk=000183396.chk nprocshared=4 mem=3GB #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 000183396 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 10 13 9 12 11 6 17 18 7 11 27 7 23 24 25 26 9 11 14 10 15 13 19 20 16 28 16 29 30 31 32 33 34 35 36 21 37 22 38 22 39 40 1.7474 1.7448 1.3904 1.396 1.2237 1.4991 1.4938 1.4937 1.4811 1.391 1.0186 1.5455 1.1114 1.1099 1.1126 1.1167 1.4059 1.4993 1.4058 1.3994 1.3961 1.3955 1.4024 1.3978 1.3962 1.0968 1.3992 1.0927 1.0896 1.1014 1.0996 1.1023 1.1026 1.1015 1.0999 1.396 1.0877 1.3983 1.0918 1.4014 1.0907 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 9 6 6 17 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 9 9 11 2 2 8 1 1 9 3 3 5 2 2 13 1 1 12 8 8 16 10 10 16 14 14 15 4 4 4 31 31 32 4 4 4 34 34 35 12 12 21 13 13 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 12 17 18 18 11 27 27 7 23 24 23 24 24 6 25 26 25 26 26 11 14 14 8 10 10 9 15 15 5 8 8 13 19 19 12 20 20 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 22 38 38 22 39 39 21 40 40 102.0255 121.1129 110.5972 110.8846 110.1435 120.4158 116.8285 121.4713 107.5292 113.7119 109.515 109.8907 109.7144 106.4547 110.9335 108.9196 109.2392 110.4693 110.0966 107.0909 125.4196 117.813 116.7411 114.4614 124.0392 121.4941 122.4254 117.8015 119.7434 121.3579 121.5591 116.9539 124.8729 113.004 122.1106 121.807 119.0091 119.1608 121.0353 118.4506 120.5096 119.6274 120.455 119.9176 120.2838 119.864 119.8513 109.0233 114.9991 108.8656 108.6177 106.8863 108.1491 109.3316 108.8114 114.9352 107.1394 107.8842 108.4633 118.0076 120.162 121.8303 119.5943 120.3594 120.0462 120.6117 119.5358 119.8522 120.5108 119.7094 119.7797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 13 13 10 10 12 12 9 9 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 11 11 27 27 27 7 7 27 27 4 4 4 23 23 23 24 24 24 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 1 1 9 9 2 2 19 19 2 2 13 13 1 1 12 12 8 8 28 28 10 10 29 29 12 12 37 37 13 13 38 38 19 19 39 39 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 10 10 13 13 9 9 12 12 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 9 15 12 20 8 10 13 19 7 23 24 7 23 24 31 32 33 31 32 33 34 35 36 34 35 36 6 25 26 6 25 26 3 8 3 8 5 25 26 5 25 26 5 25 26 2 10 2 10 3 5 3 5 16 28 16 28 1 15 1 15 16 29 16 29 1 20 1 20 21 37 21 37 22 38 22 38 15 30 15 30 14 30 14 30 22 39 22 39 21 40 21 40 20 40 20 40 14.6284 -167.3613 -14.0466 167.7181 165.1893 -15.6374 16.3042 -164.9659 -156.2 81.9009 -37.0392 81.3098 -40.5893 -159.5293 62.3755 -59.858 178.6397 -174.7025 63.064 -58.4383 -57.0715 -173.7789 64.3952 -179.8249 63.4677 -58.3582 89.5114 -148.6912 -32.0326 -77.735 44.0624 160.7211 6.5976 -177.4704 173.2432 -10.8247 172.5632 51.6766 -66.397 -63.1901 175.9233 57.8497 53.53 -67.3566 174.5698 -2.1982 178.6051 179.7366 0.54 -149.2787 34.798 28.805 -147.1183 -0.382 178.8552 -178.6165 0.6208 -1.7393 -179.7122 177.3782 -0.5947 -177.5911 2.3793 0.4746 -179.555 0.6517 178.8844 -177.968 0.2646 -178.44 1.5387 0.3298 -179.6915 177.6565 -2.2099 -0.6261 179.5075 0.2827 179.9305 -178.9389 0.7089 -0.3236 -179.9714 179.7058 0.058 -0.5632 179.6533 179.4586 -0.325 0.3983 -179.6941 -179.7349 0.1727 0.2089 -179.6987 179.9917 0.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12675 LenP2D= 39453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00374 0.00407 0.00460 0.00475 0.00544 0.00622 0.01148 0.01628 0.01835 0.01884 0.01926 0.01987 0.02018 0.02041 0.02048 0.02067 0.02085 0.02089 0.02092 0.02102 0.02109 0.02114 0.02116 0.02117 0.02119 0.02127 0.02685 0.04182 0.04428 0.04703 0.05380 0.05461 0.06828 0.06907 0.07238 0.07286 0.09112 0.09301 0.12711 0.12739 0.14685 0.15971 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16027 0.16064 0.16125 0.16365 0.18033 0.18969 0.21676 0.21991 0.22029 0.22153 0.22400 0.22767 0.23182 0.23606 0.24134 0.24483 0.24815 0.25116 0.25190 0.25542 0.26401 0.28437 0.30133 0.31941 0.32140 0.32343 0.32470 0.32600 0.32784 0.33096 0.33326 0.33442 0.33524 0.33574 0.33708 0.33734 0.34028 0.34067 0.34502 0.34607 0.34743 0.34853 0.34873 0.34921 0.35185 0.38125 0.40370 0.41560 0.41959 0.43703 0.44207 0.44575 0.44948 0.45447 0.45814 0.45873 0.46126 0.46187 0.46643 0.48618 0.48879 0.70068 0.88196 RFO step: Lambda=-1.73118703D-06. 1 2 3 0.00297168 0.00000353 0.00000000 0.00001421 0.00001416 0.00001416 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.47584 3.46159 2.70176 2.69572 2.40912 2.79854 2.79277 2.79642 2.77541 2.60493 1.93706 2.92944 2.11423 2.09333 2.08741 2.08350 2.68598 2.87423 2.68309 2.67296 2.66351 2.66750 2.66020 2.66759 2.65850 2.06817 2.67066 2.06939 2.06794 2.08780 2.11661 2.08815 2.08360 2.08752 2.11542 2.66980 2.06834 2.67146 2.06944 2.67231 2.06859 2.06849 1.71143 2.09230 1.96091 1.97245 1.94650 2.12378 2.10434 2.05435 1.95273 1.96396 1.88238 1.89636 1.89427 1.87121 1.95238 1.91273 1.87350 1.89956 1.92641 1.89854 2.21391 2.05304 2.01622 2.06632 2.10303 2.11350 2.10993 2.07439 2.09717 2.13476 2.09733 2.05083 2.12897 2.03938 2.11407 2.09343 2.10548 2.08321 2.12239 2.03292 2.12780 2.08630 2.08834 2.10853 2.09373 2.09875 2.09070 1.91684 1.98106 1.91105 1.88620 1.88420 1.88179 1.92928 1.90920 1.97007 1.88040 1.88305 1.88928 2.08235 2.08166 2.11915 2.09416 2.08725 2.10174 2.09546 2.08815 2.09954 2.09671 2.08755 2.09891 0.53950 -2.66443 -0.51661 2.67488 2.53970 -0.62916 0.65670 -2.52666 -2.79995 1.34232 -0.71794 1.26182 -0.87910 -2.93936 0.99191 -1.12154 3.05802 -3.05609 1.11364 -0.98998 -1.00717 -3.07496 1.10365 3.04703 0.97924 -1.12534 1.64014 -2.53464 -0.47556 -1.45977 0.64864 2.70772 0.02595 -3.14053 3.12700 -0.03948 3.06318 0.94714 -1.13521 -1.04107 3.12607 1.04373 0.98820 -1.12784 3.07300 -0.02290 -3.13705 3.11277 -0.00138 -3.02359 0.14233 0.12382 -2.99345 0.01233 3.14134 -3.13451 -0.00551 -0.05166 -3.13010 3.06192 -0.01652 -3.05619 0.07888 0.02353 -3.12459 0.01194 3.10427 -3.08613 0.00621 -3.08316 0.05135 0.01705 -3.13162 3.06756 -0.06549 -0.02443 3.12571 -0.00538 3.13434 -3.13370 0.00602 -0.01276 3.13069 3.13544 -0.00429 -0.02209 3.12832 3.12674 -0.00603 0.01942 -3.12645 -3.13079 0.00653 0.00404 -3.13325 3.13676 -0.00053 0.00000 -0.00015 -0.00004 -0.00014 0.00006 -0.00007 -0.00017 -0.00012 0.00008 0.00016 0.00001 0.00011 0.00002 0.00002 0.00003 -0.00002 0.00031 -0.00006 0.00001 -0.00030 0.00001 -0.00029 0.00016 0.00002 -0.00012 0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00004 -0.00001 -0.00008 -0.00002 -0.00006 -0.00001 -0.00005 -0.00007 0.00000 -0.00001 0.00003 0.00010 -0.00004 0.00017 -0.00011 -0.00007 -0.00002 0.00009 0.00016 0.00002 -0.00007 -0.00008 -0.00006 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00022 -0.00009 -0.00014 0.00014 -0.00010 -0.00004 0.00000 -0.00010 0.00010 -0.00010 -0.00015 0.00025 0.00000 0.00005 -0.00005 -0.00004 -0.00005 0.00009 0.00005 -0.00010 0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00008 0.00005 -0.00004 -0.00003 -0.00005 0.00008 -0.00005 0.00009 -0.00004 -0.00006 -0.00004 -0.00002 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00003 -0.00005 -0.00004 -0.00007 0.00005 0.00006 0.00004 -0.00004 -0.00002 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0.00026 0.00008 0.00021 0.00025 -0.00007 0.00011 -0.00021 -0.00027 -0.00019 0.00038 0.00046 -0.00012 -0.00019 0.00006 -0.00001 0.00002 0.00007 -0.00011 -0.00006 -0.00002 -0.00008 0.00031 0.00024 -0.00005 0.00002 -0.00010 -0.00003 0.00012 -0.00030 0.00003 -0.00023 0.00012 -0.00018 -0.00043 -0.00042 0.00026 0.00028 0.00005 0.00029 0.00002 0.00007 0.00008 -0.00003 0.00046 -0.00039 0.00004 -0.00073 0.00001 -0.00061 0.00030 -0.00002 -0.00021 0.00013 -0.00002 -0.00014 -0.00001 0.00000 -0.00015 0.00006 -0.00008 -0.00001 -0.00025 -0.00003 -0.00015 0.00000 -0.00013 -0.00011 -0.00001 -0.00004 -0.00009 -0.00059 0.00025 0.00102 -0.00019 -0.00028 -0.00016 0.00037 0.00060 0.00081 -0.00039 -0.00030 -0.00053 -0.00026 0.00039 -0.00024 0.00000 0.00030 -0.00024 -0.00024 0.00032 -0.00030 -0.00003 0.00060 -0.00059 -0.00002 -0.00029 -0.00007 0.00039 -0.00013 -0.00036 0.00047 -0.00042 0.00052 -0.00011 -0.00039 0.00000 0.00041 0.00015 -0.00060 0.00044 -0.00032 0.00042 -0.00010 0.00010 -0.00015 0.00005 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-0.00008 -0.00004 -0.00006 -0.00002 3.47596 3.46129 2.70179 2.69549 2.40924 2.79836 2.79234 2.79600 2.77567 2.60521 1.93711 2.92973 2.11425 2.09341 2.08749 2.08347 2.68644 2.87385 2.68313 2.67223 2.66352 2.66689 2.66050 2.66756 2.65830 2.06830 2.67064 2.06925 2.06792 2.08780 2.11645 2.08821 2.08352 2.08751 2.11517 2.66976 2.06818 2.67146 2.06930 2.67220 2.06858 2.06845 1.71134 2.09172 1.96116 1.97347 1.94631 2.12349 2.10418 2.05473 1.95332 1.96477 1.88199 1.89605 1.89373 1.87095 1.95278 1.91249 1.87349 1.89986 1.92617 1.89830 2.21423 2.05274 2.01619 2.06692 2.10244 2.11348 2.10964 2.07432 2.09757 2.13463 2.09696 2.05131 2.12855 2.03990 2.11396 2.09304 2.10547 2.08362 2.12254 2.03232 2.12825 2.08598 2.08876 2.10843 2.09383 2.09860 2.09075 1.91668 1.98160 1.91146 1.88587 1.88395 1.88155 1.92964 1.90889 1.97062 1.88019 1.88286 1.88903 2.08216 2.08207 2.11893 2.09391 2.08765 2.10160 2.09564 2.08806 2.09945 2.09669 2.08763 2.09886 0.53996 -2.66339 -0.51769 2.67366 2.53661 -0.63288 0.65980 -2.52375 -2.79803 1.34358 -0.71658 1.26292 -0.87865 -2.93881 0.99107 -1.12220 3.05702 -3.05550 1.11441 -0.98955 -1.00874 -3.07630 1.10247 3.04444 0.97687 -1.12754 1.63938 -2.53492 -0.47625 -1.45870 0.65018 2.70885 0.02465 3.14071 3.12391 -0.04321 3.06337 0.94717 -1.13493 -1.03966 3.12733 1.04523 0.98885 -1.12735 3.07374 -0.02293 -3.13644 3.11160 -0.00190 -3.02443 0.14212 0.12410 -2.99254 0.01254 3.14107 -3.13531 -0.00678 -0.04990 -3.12891 3.06304 -0.01597 -3.05700 0.07816 0.02327 -3.12476 0.01146 3.10393 -3.08641 0.00605 -3.08290 0.05165 0.01711 -3.13152 3.06781 -0.06543 -0.02430 3.12564 -0.00531 3.13472 -3.13311 0.00692 -0.01281 3.13034 3.13530 -0.00474 -0.02203 3.12836 3.12676 -0.00604 0.01940 -3.12650 -3.13061 0.00667 0.00396 -3.13329 3.13670 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000068 0.009068 0.002971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225937e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 10 13 9 12 11 6 17 18 7 11 27 7 23 24 25 26 9 11 14 10 15 13 19 20 16 28 16 29 30 31 32 33 34 35 36 21 37 22 38 22 39 40 1.8393 1.8318 1.4297 1.4265 1.2749 1.4809 1.4779 1.4798 1.4687 1.3785 1.025 1.5502 1.1188 1.1077 1.1046 1.1025 1.4214 1.521 1.4198 1.4145 1.4095 1.4116 1.4077 1.4116 1.4068 1.0944 1.4133 1.0951 1.0943 1.1048 1.1201 1.105 1.1026 1.1047 1.1194 1.4128 1.0945 1.4137 1.0951 1.4141 1.0947 1.0946 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 9 6 6 17 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 9 9 11 2 2 8 1 1 9 3 3 5 2 2 13 1 1 12 8 8 16 10 10 16 14 14 15 4 4 4 31 31 32 4 4 4 34 34 35 12 12 21 13 13 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 12 17 18 18 11 27 27 7 23 24 23 24 24 6 25 26 25 26 26 11 14 14 8 10 10 9 15 15 5 8 8 13 19 19 12 20 20 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 22 38 38 22 39 39 21 40 40 98.0577 119.8802 112.3518 113.0128 111.5261 121.6833 120.5697 117.7057 111.8832 112.5266 107.8524 108.6534 108.5334 107.2127 111.8632 109.5914 107.3434 108.8369 110.3754 108.7782 126.8476 117.6305 115.5212 118.3914 120.4948 121.0949 120.8903 118.8539 120.1591 122.3126 120.168 117.5041 121.9808 116.8477 121.1273 119.9447 120.6349 119.3594 121.6039 116.4779 121.9141 119.536 119.653 120.81 119.9619 120.2496 119.7884 109.827 113.5066 109.4952 108.0712 107.957 107.8185 110.5394 109.3891 112.8766 107.7391 107.8908 108.2479 119.3099 119.2702 121.4186 119.9867 119.5907 120.4207 120.0612 119.6423 120.2946 120.1329 119.6079 120.2588 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 13 13 10 10 12 12 9 9 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 11 11 27 27 27 7 7 27 27 4 4 4 23 23 23 24 24 24 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 1 1 9 9 2 2 19 19 2 2 13 13 1 1 12 12 8 8 28 28 10 10 29 29 12 12 37 37 13 13 38 38 19 19 39 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 10 10 13 13 9 9 12 12 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 9 15 12 20 8 10 13 19 7 23 24 7 23 24 31 32 33 31 32 33 34 35 36 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.131547 0.000000 6.370277 3.994984 0.000000 8.832106 5.704401 4.637351 0.000000 5.606203 2.693428 2.281192 3.776347 0.000000 7.380254 4.264443 3.499561 1.499147 2.493592 0.000000 7.015193 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255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74101 1.22739 0.97742 1.00661 1.08188 0.84466 1.79794 1.78998 1.81049 0.21050 0.21138 0.20872 0.70204 0.60371 0.85845 0.50933 0.22462 0.88576 1.13220 0.85944 0.93594 0.90506 1.19657 0.99423 1.28734 0.39957 0.15653 0.46710 1.13242 0.85927 0.96786 0.84255 1.20010 1.12983 1.08655 0.32873 0.36200 0.33052 1.15954 0.83078 0.84269 0.75965 0.89233 0.88523 1.19081 0.08097 0.04409 0.40660 1.15918 0.83113 0.82480 0.72288 0.96783 1.05790 1.07868 0.14811 0.27314 0.31072 1.17438 0.81416 0.73627 0.61877 0.80437 0.89479 0.91707 0.05836 0.11541 0.20195 1.17435 0.81422 0.73318 0.63115 0.77743 0.91835 0.92637 0.10262 0.12587 0.18623 1.17427 0.81379 0.75080 0.47051 0.90048 0.92469 0.81179 -0.07824 -0.12412 0.21852 1.17431 0.81373 0.76630 0.29451 0.94960 0.77428 0.85125 -0.17704 0.02559 0.17775 1.17421 0.81392 0.73945 0.61806 0.88677 0.92423 0.85552 -0.02716 0.07527 0.26636 1.17443 0.81391 0.78760 0.23497 0.91013 0.81780 0.80114 0.08928 0.12426 0.11053 1.17435 0.81390 0.77189 0.25091 0.88316 0.83238 0.85340 -0.12723 -0.10811 0.18360 1.17422 0.81395 0.74133 0.62112 0.91835 0.89841 0.84925 0.02917 0.01424 0.27843 1.17437 0.81399 0.75415 0.55995 0.94684 0.92094 0.75321 0.10755 0.12416 0.21465 1.17434 0.81406 0.75174 0.54009 0.95265 0.89949 0.78053 0.16848 0.00563 0.21151 1.17436 0.81413 0.75385 0.51567 0.91877 0.93620 0.77410 -0.04022 0.14864 0.23808 1.17430 0.81431 0.73579 0.68136 0.94619 0.80209 0.92874 0.23879 0.09926 0.21057 1.17429 0.81431 0.73506 0.68983 0.87371 0.89805 0.90854 0.16387 0.17733 0.18982 1.17432 0.81405 0.75184 0.53797 0.94838 0.91049 0.78268 0.19269 0.02047 0.24255 1.17433 0.81408 0.75166 0.53365 0.94664 0.90858 0.77861 0.17470 -0.02800 0.22389 1.17438 0.81415 0.75600 0.51088 0.92133 0.93951 0.76193 -0.02040 0.11327 0.24228 1.17437 0.81416 0.75496 0.51511 0.92424 0.93296 0.76683 0.01757 0.09933 0.23951 0.51265 0.25883 0.51580 0.29262 0.50902 0.25738 0.50598 0.25000 0.49065 0.17570 0.50948 0.21470 0.51484 0.23447 0.51721 0.24283 0.51555 0.25858 0.51630 0.28386 0.51425 0.26104 0.51514 0.25334 0.51457 0.25983 0.51514 0.28254 0.51446 0.22766 0.51503 0.23410 0.51719 0.24516 0.51751 0.24430 -1.9203 -2.9632 -0.5138 3.5682 -128.2818 -123.7773 -143.0555 -7.2503 0.6072 -1.9525 3.4231 7.9276 -11.3507 -7.2503 0.6072 -1.9525 8.4746 -26.6168 49.7824 -43.6880 -34.9771 39.0100 14.0637 -4.6585 17.4047 -19.3952 -7421.6032 -3439.4432 -337.6602 211.8678 -42.0826 142.9816 -71.8876 -171.6829 -134.8634 -1798.4085 -1461.1476 -770.4236 -80.0268 -84.9868 59.8818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104532 0.000000 6.572771 4.280249 0.000000 9.125342 6.056942 4.702015 0.000000 5.655598 2.708657 2.324683 3.807724 0.000000 7.707147 4.678336 3.588752 1.480925 2.501163 0.000000 7.073264 4.037586 2.836714 2.511481 1.468683 1.550194 0.000000 4.167574 2.448847 2.426415 6.072429 2.479926 4.667253 3.858694 0.000000 2.838180 1.429707 3.752685 6.653855 3.015817 5.212228 4.482216 1.421360 0.000000 1.839338 2.469257 4.892381 8.050550 4.425678 6.597040 5.893601 2.469337 1.414468 0.000000 5.467396 3.013695 1.274853 4.688960 1.378467 3.369334 2.486738 1.520979 2.631829 3.909595 0.000000 2.815926 1.426514 5.544872 6.747326 3.897710 5.416117 5.074419 3.684308 2.472066 2.957492 4.304817 0.000000 1.831796 2.482033 6.534795 8.139979 5.144888 6.783714 6.411283 4.376148 2.991742 2.771857 5.326678 1.411580 0.000000 4.647308 3.734008 2.783030 7.115177 3.728874 5.761846 4.970700 1.419829 2.430642 2.810730 2.487998 4.852850 5.272809 0.000000 2.805693 3.757265 5.069885 8.845082 5.222551 7.395445 6.663498 2.856731 2.447559 1.409468 4.372654 4.336657 4.061904 2.441786 0.000000 4.125192 4.246430 4.187741 8.429681 4.937317 7.033453 6.269800 2.467498 2.816947 2.438813 3.810260 5.121528 5.157901 1.406819 1.413251 0.000000 9.816916 6.825066 5.886791 1.477871 4.924780 2.458022 3.809306 7.082274 7.527039 8.876319 5.813215 7.262382 8.629881 8.152891 9.731198 9.405893 0.000000 10.009748 6.988638 4.667246 1.479799 4.455328 2.469089 3.112512 6.522347 7.354841 8.741743 5.033401 7.848180 9.212321 7.348908 9.354922 8.729293 2.445160 0.000000 4.137131 2.414629 6.073000 6.229637 4.163431 5.049097 5.019112 4.637460 3.654554 4.322420 4.883739 1.407717 2.455332 5.913119 5.670436 6.349853 6.509037 7.494075 0.000000 2.825498 3.758751 7.809877 8.964285 6.325636 7.677042 7.485846 5.726883 4.372799 4.078352 6.609825 2.437038 1.411626 6.606704 5.258885 6.421612 9.265420 10.141665 2.831510 0.000000 4.659215 3.714200 7.436170 7.282296 5.560830 6.207332 6.338660 5.934769 4.853492 5.258750 6.264916 2.434100 2.829206 7.135136 6.585111 7.419266 7.342122 8.619993 1.412796 2.450585 0.000000 4.140643 4.235182 8.205304 8.589200 6.499584 7.431292 7.455172 6.391522 5.140985 5.159828 7.010588 2.810424 2.446619 7.431999 6.411492 7.449184 8.695427 9.879906 2.448941 1.413675 1.414125 0.000000 7.704150 4.847985 3.165983 2.171264 2.747402 1.118803 2.182719 4.425254 5.127411 6.448246 3.172296 5.597250 6.880376 5.345693 7.093105 6.614936 2.899146 2.705171 5.355527 7.795836 6.503269 7.635849 0.000000 7.276158 4.282491 4.258161 2.103822 2.717426 1.107744 2.172984 4.799262 5.047382 6.385462 3.746333 4.763097 6.142083 6.023762 7.334792 7.177283 2.546688 3.396466 4.179067 6.896506 5.235246 6.513875 1.792292 0.000000 7.336004 4.286475 3.795820 2.710926 2.113091 2.174631 1.104610 4.547005 4.961069 6.351183 3.321700 5.243291 6.599196 5.733570 7.238929 6.970111 3.965636 3.459369 5.075552 7.616778 6.342379 7.505653 3.092181 2.521444 0.000000 7.684219 4.782107 2.443550 2.817525 2.082797 2.192910 1.102543 4.069069 4.963566 6.333930 2.577933 5.948410 7.223848 4.936979 6.911758 6.308870 4.247592 2.855617 6.032146 8.377243 7.378879 8.445037 2.518445 3.092558 1.794394 0.000000 4.949186 1.881649 3.220821 4.330368 1.025049 3.026282 2.176943 2.595655 2.603863 3.982944 2.065137 2.996733 4.286439 3.990417 5.002521 5.001272 5.291156 5.202441 3.261911 5.432905 4.668526 5.587485 3.401793 2.867044 2.443262 2.991377 0.000000 5.741004 4.590113 2.351099 6.987028 3.958294 5.744591 4.967957 2.144602 3.406164 3.904629 2.593042 5.776794 6.306836 1.094431 3.446669 2.191986 8.081987 7.000596 6.727523 7.634607 7.993731 8.389969 5.233584 6.192149 5.812780 4.705536 4.463174 0.000000 2.916068 4.637507 6.136082 9.918153 6.299356 8.460979 7.747586 3.951746 3.437211 2.170953 5.467408 5.005391 4.440438 3.439130 1.095074 2.186737 10.770974 10.443377 6.359975 5.466690 7.117833 6.736235 8.147159 8.357456 8.298790 8.004649 6.027225 4.363698 0.000000 4.979079 5.340710 4.810735 9.258447 5.880674 7.898886 7.144223 3.455962 3.911251 3.430240 4.662176 6.191043 6.144172 2.174336 2.175181 1.094306 10.250914 9.435960 7.421348 7.356669 8.459432 8.430250 7.402744 8.117285 7.884072 7.067763 6.030599 2.536723 2.517809 0.000000 9.392788 6.461313 6.260072 2.124225 4.934803 2.689722 3.993442 7.093038 7.328463 8.639045 5.962149 6.713983 8.064224 8.274254 9.613196 9.448812 1.104815 3.400728 5.805199 8.577867 6.510447 7.892616 3.279800 2.305899 4.006363 4.670840 5.085830 8.348263 10.619587 10.361202 0.000000 9.976246 7.099309 5.922432 2.181533 5.266523 2.810359 4.307933 7.168058 7.671557 8.968662 5.954490 7.495893 8.807426 8.133548 9.734990 9.358217 1.120059 2.791191 6.776934 9.417336 7.567758 8.866174 2.813871 2.921447 4.700209 4.673336 5.689699 8.016993 10.753698 10.148100 1.800796 0.000000 10.844032 7.819206 6.744140 2.120170 5.837370 3.407596 4.595948 8.073146 8.546742 9.913382 6.747331 8.267171 9.646591 9.128632 10.768952 10.412325 1.105001 2.667712 7.474327 10.262105 8.263376 9.641947 3.888222 3.573149 4.602870 4.910744 6.222197 9.004451 11.818893 11.242968 1.787291 1.798060 0.000000 9.754481 6.772896 4.127073 2.133172 4.106532 2.720504 2.772769 6.109002 7.035328 8.414085 4.588474 7.786830 9.126803 6.862789 8.958942 8.263823 3.403709 1.102592 7.601897 10.164397 8.827608 10.032703 2.992112 3.761561 3.102885 2.185236 4.940577 6.453287 10.052815 8.935478 4.235714 3.817554 3.658281 0.000000 11.017937 7.962077 5.728465 2.120252 5.455380 3.414832 4.048956 7.595525 8.399258 9.796250 6.100184 8.779839 10.164400 8.430420 10.436445 9.815711 2.661664 1.104668 8.334472 11.048769 9.400994 10.707215 3.745289 4.211296 4.185884 3.794851 6.150440 8.063924 11.526702 10.517423 3.655257 3.102474 2.404732 1.782753 0.000000 10.166647 7.254727 4.568148 2.175058 4.771954 2.806268 3.630933 6.545022 7.469914 8.806054 5.103377 8.099374 9.413708 7.231916 9.306378 8.595744 2.787463 1.119431 7.795198 10.341133 8.905299 10.116735 2.577348 3.735296 4.229080 3.308715 5.583846 6.800039 10.377763 9.228216 3.808841 2.669212 3.113291 1.796437 1.802179 0.000000 4.979810 2.607182 5.617363 5.190397 3.562315 4.090968 4.172213 4.602240 3.901795 4.853273 4.498081 2.164783 3.438245 5.964113 6.155832 6.626450 5.459450 6.499177 1.094516 3.925758 2.192286 3.449910 4.516870 3.170493 4.180434 5.235539 2.740175 6.643977 6.965702 7.702577 4.751987 5.798029 6.404451 6.654490 7.298913 6.856102 0.000000 2.953559 4.648900 8.632468 10.034029 7.282817 8.724539 8.498655 6.433191 5.059295 4.481061 7.455661 3.428764 2.172242 7.155422 5.488818 6.766022 10.340082 11.186701 3.926551 1.095099 3.445202 2.182999 8.797981 7.966334 8.647398 9.353681 6.410140 8.215911 5.477731 7.610253 9.657933 10.461825 11.344380 11.187299 12.110401 11.357755 5.020713 0.000000 5.753543 4.585809 8.027783 7.223498 6.075797 6.317153 6.639478 6.761873 5.787330 6.298734 6.908933 3.425569 3.923847 8.008694 7.619411 8.387207 7.086705 8.630127 2.173480 3.443877 1.094651 2.181684 6.679965 5.262367 6.572101 7.718967 5.233463 8.804547 8.181679 9.430962 6.156149 7.328052 7.935011 8.950035 9.319598 8.942728 2.524814 4.352475 0.000000 4.997935 5.329616 9.266625 9.439991 7.554872 8.344533 8.456145 7.466661 6.213836 6.151566 8.084711 3.905011 3.435565 8.476080 7.351318 8.434600 9.426936 10.769544 3.442126 2.173856 2.181258 1.094598 8.552089 7.378513 8.477958 9.466994 6.646170 9.438470 7.584928 9.384655 8.564156 9.575814 10.340013 10.980656 11.559604 11.000320 4.359895 2.508991 2.517892 0.000000 0.3544943 0.1579223 0.1127883 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12581 LenP2D= 39006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.48D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.87113872227 -1314.18386884740 0.687269874878 -1314.95361587392 -0.769747026523 -1315.23814115447 -0.284525280556 -1315.27449520693 -0.036354052450 -1315.30824140492 -0.033746197992 -1315.31026343055 -0.002022025632 -1315.31070629264 -0.000442862088 -1315.31077229336 -0.000066000726 -1315.31077425344 -0.000001960082 -1315.31090180594 -0.000127552493 -1315.31090849507 -0.000006689136 -1315.31090643293 0.000002062141 -1315.31090895839 -0.000002525455 -1315.31090902868 -0.000000070290 -1315.31090903035 -0.000000001669 -1315.31090903044 -0.000000000089 -1315.31090903052 -0.000000000085 -1315.31090903052 -0.000000000002 -1315.31090903 19 1.310726415820e+03 -6.821636004646e+03 2.325996239269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. -7.55509443e-01 -1.16581854e+00 -2.02128186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051036007 0.010135408 -0.009768365 0.002309392 -0.003756412 -0.007074426 0.042488099 0.036832758 0.039259252 -0.004022982 -0.006969036 0.019135494 0.011576576 0.001681267 0.000678299 0.007849236 0.000075494 -0.011242346 -0.004735802 0.007918650 -0.002927988 -0.002961920 0.005074677 0.001339621 0.010759167 0.011798230 0.000853092 0.015408964 0.009820110 0.004620476 -0.030794360 -0.038453877 -0.040827867 0.013837164 -0.013849110 0.000099370 0.009898360 -0.014724212 0.001707523 0.008810832 0.009843364 0.002628575 -0.005489604 0.006864498 0.001542709 -0.000971631 0.009800058 0.002070840 0.004429462 0.003768085 -0.014979054 0.000696422 0.001551198 -0.016153392 -0.004550990 0.000530465 0.000316256 -0.006599821 -0.004390253 0.000697865 0.005313258 -0.013486304 -0.000085112 -0.005477478 -0.009258376 0.000043500 0.001295318 0.001336993 0.002260090 0.002891837 0.000309177 -0.002276293 -0.001205379 -0.001824405 0.005993973 -0.008122348 -0.005278666 -0.001077939 -0.005045602 0.001747477 0.001717485 -0.000303401 -0.002477242 -0.000061507 -0.002088943 -0.000974237 -0.000123221 -0.001098661 0.003084772 0.000438706 -0.002353366 -0.001242218 -0.000518965 -0.002390706 0.000621252 0.010442631 0.002285247 -0.000362072 0.000431124 0.000333700 0.000570360 0.000486116 0.002147189 -0.001094524 -0.000061813 -0.003231693 -0.002194900 0.009900450 0.003622540 0.001528549 0.000241069 -0.002144840 0.001233505 0.000106656 0.001006197 -0.002860155 0.000086190 -0.002333425 -0.002930351 0.000080928 0.051036007 0.011426101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1315.33047881450 -1315.33120864918 -0.000729834675 -1315.33120589182 0.000002757361 -1315.33121196333 -0.000006071508 -1315.33146404240 -0.000252079071 -1315.33146551188 -0.000001469479 -1315.33145858326 0.000006928618 -1315.33146907517 -0.000010491911 -1315.33146932927 -0.000000254106 -1315.33146933226 -0.000000002983 -1315.33146933237 -0.000000000116 -1315.33146933244 -0.000000000064 -1315.33146933243 0.000000000005 -1315.33146933 13 1.309710022765e+03 -6.764648859658e+03 2.298110940380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.119466 -18.833252 -18.724744 -14.017067 -13.988091 -9.999471 -9.995704 -9.994333 -9.962387 -9.960161 -9.936027 -9.932605 -9.931924 -9.929791 -9.928904 -9.927138 -9.924420 -9.920435 -9.917500 -9.915969 -9.909195 -9.904875 -7.720737 -5.743908 -5.739289 -5.729526 -1.010599 -0.938398 -0.840963 -0.827995 -0.809968 -0.806535 -0.751597 -0.719248 -0.704523 -0.691136 -0.673586 -0.644765 -0.632573 -0.606887 -0.597922 -0.577647 -0.566036 -0.532906 -0.525769 -0.520367 -0.516538 -0.481039 -0.462751 -0.447826 -0.437873 -0.435587 -0.423962 -0.419239 -0.415501 -0.411857 -0.404953 -0.395280 -0.384875 -0.373156 -0.367264 -0.362318 -0.356657 -0.348804 -0.345948 -0.343197 -0.339400 -0.333491 -0.325660 -0.322101 -0.320649 -0.319794 -0.313484 -0.300667 -0.291059 -0.280645 -0.251065 -0.248062 -0.226712 -0.210563 -0.201740 -0.194718 -0.158831 -0.077095 -0.065001 -0.060574 -0.040674 -0.017181 -0.005987 0.011003 0.061208 0.069552 0.073257 0.078416 0.100886 0.103281 0.105664 0.108775 0.115229 0.119680 0.121672 0.129797 0.135335 0.137134 0.141881 0.147671 0.152623 0.155043 0.160015 0.163721 0.166402 0.184614 0.186550 0.188945 0.195760 0.204421 0.206892 0.211010 0.219187 0.225826 0.231021 0.236237 0.238182 0.248135 0.254883 0.260035 0.263562 0.268072 0.268863 0.281913 0.288283 0.289565 0.300844 0.305249 0.307861 0.314334 0.321655 0.330032 0.332988 0.335451 0.342253 0.346967 0.351751 0.353947 0.359044 0.359439 0.365628 0.368084 0.372326 0.375849 0.381494 0.384894 0.390014 0.390541 0.393124 0.398346 0.405323 0.409656 0.416382 0.421577 0.430386 0.435304 0.443642 0.453061 0.462414 0.471362 0.482731 0.487601 0.508470 0.510948 0.529404 0.540205 0.552432 0.569370 0.575733 0.582740 0.592256 0.593551 0.603053 0.609722 0.628272 0.630098 0.653384 0.669489 0.678608 0.683426 0.701464 0.739045 0.746047 0.772624 0.784000 0.800470 0.824903 0.830301 0.842158 0.846375 0.857013 0.873623 0.891901 0.894306 0.906851 0.908055 0.927075 0.947117 0.951832 0.952820 0.971952 0.984852 1.003566 1.011156 1.022718 1.030163 1.048210 1.060039 1.068250 1.093584 1.103923 1.120238 1.130411 1.132697 1.150596 1.159013 1.161498 1.170553 1.216800 1.220045 1.249461 1.261202 1.274891 1.292386 1.314043 1.344276 1.432882 1.440295 1.465974 1.542966 1.716826 1.740729 5.104794 5.137123 5.234969 7.489853 22.245152 22.287144 22.502115 22.507865 22.521215 22.549621 22.566179 22.571791 22.595044 22.597958 22.628707 22.639781 22.646226 22.667761 22.679828 22.754669 22.775477 31.518977 31.525074 41.524012 41.576640 191.759186 121.095914 29.116209 29.117762 22.044775 22.050350 15.956799 15.955251 15.955970 15.954280 15.954077 15.953260 15.955139 15.954511 15.954926 15.956148 15.956174 15.958044 15.955477 15.958368 15.954128 15.957869 15.957715 18.392517 17.452539 17.459742 17.473498 2.526694 2.432820 1.958844 1.910313 1.579052 1.664013 1.786870 1.678877 1.705818 1.717179 1.582388 1.992892 1.417806 1.609918 1.683194 1.539429 1.578276 1.622987 1.693541 1.452886 1.443267 1.395661 1.396499 1.354902 1.353505 1.468989 1.286450 1.124714 1.391268 1.294432 1.261657 1.409173 1.349696 1.278374 1.278298 1.564921 1.555522 1.687314 1.369418 1.491817 1.148837 1.629267 1.353847 1.654619 1.351083 1.341904 1.469771 1.559171 1.710765 1.409968 1.226547 1.252858 1.532162 2.024514 2.329848 1.854607 1.664128 1.676517 1.522682 1.447007 1.708133 2.005872 2.500477 1.981169 1.846037 1.296642 1.884549 1.853317 1.674147 1.530130 1.531922 1.402299 1.253691 1.280520 1.247216 1.336825 1.303725 1.443417 1.286626 1.155177 1.281663 1.407694 1.777464 1.679417 1.542059 1.445680 1.526814 1.455097 1.183729 1.467980 1.391659 1.244700 1.175599 1.318284 1.371484 1.128828 1.291234 1.378597 1.401303 1.544882 1.505119 1.545029 1.618094 1.646272 1.660199 1.746864 1.709671 1.328879 1.408792 1.494815 1.484344 1.448724 1.718026 1.545948 1.569557 1.736309 1.614908 1.917274 1.656506 1.853844 1.846872 2.088376 1.677517 1.781152 2.104195 1.787579 2.205223 1.959901 2.124464 2.038995 1.705043 2.216942 2.177484 1.904538 2.039461 2.085151 2.478389 2.081970 2.208855 2.285482 2.008915 1.836908 1.909723 2.269512 2.123754 2.629911 2.010143 1.956408 2.096939 2.074767 2.579963 2.893276 3.043842 2.745344 2.005921 2.349371 2.225281 2.553652 2.407897 2.442795 2.536622 2.485367 2.444684 2.388144 2.597479 2.530002 2.774752 2.454382 2.469153 2.546960 2.769129 2.548116 2.819660 2.861756 2.935550 2.801168 3.025768 2.878155 2.910988 2.964658 2.923466 2.951368 2.876940 2.929128 2.647760 2.822102 2.958072 2.711921 2.766784 2.736942 2.790724 2.789394 2.709602 2.623877 2.822558 2.703287 2.707033 3.000537 2.866047 2.689036 2.841731 2.726699 2.855303 2.693762 3.185664 3.356482 3.716489 3.155516 3.159665 3.500202 5.236887 5.331200 13.845621 13.872757 13.873572 29.820215 57.408303 57.409067 57.406372 57.395106 57.407937 57.406017 57.404020 57.402455 57.399102 57.398147 57.394753 57.389004 57.391639 57.397703 57.397521 57.383590 57.385154 80.072805 80.072397 105.841690 105.844033 495.349522 1.309710022765D+03 PT5856.500S 2017-10-15T17:57:48.000+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 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.308134 -0.333991 -0.239840 -0.092689 -0.374361 -0.335531 -0.389758 0.137506 0.349720 -0.326627 0.135942 0.471752 -0.338469 -0.369807 -0.298516 -0.233591 -0.631405 -0.624798 -0.375429 -0.278138 -0.213329 -0.239042 0.228516 0.191574 0.233591 0.244018 0.333645 0.275819 0.250690 0.239953 0.225861 0.199843 0.224712 0.231524 0.225606 0.202319 0.257888 0.250874 0.237652 0.238183 0.00000 -9.99947 -9.99570 -9.99433 -9.96239 -9.96016 -9.93603 -9.93261 -9.93192 -9.92979 -9.92890 -9.92714 -9.92442 -9.92043 -9.91750 -9.91597 -9.90920 -9.90488 -7.72074 -5.74391 -5.73929 -5.72953 -1.01060 -0.93840 -0.84096 -0.82800 -0.80997 -0.80654 -0.75160 -0.71925 -0.70452 -0.69114 -0.67359 -0.64476 -0.63257 -0.60689 -0.59792 -0.57765 -0.56604 -0.53291 -0.52577 -0.52037 -0.51654 -0.48104 -0.46275 -0.44783 -0.43787 -0.43559 -0.42396 -0.41924 -0.41550 -0.41186 -0.40495 -0.39528 -0.38487 -0.37316 -0.36726 -0.36232 -0.35666 -0.34880 -0.34595 -0.34320 -0.33940 -0.33349 -0.32566 -0.32210 -0.32065 -0.31979 -0.31348 -0.30067 -0.29106 -0.28064 -0.25107 -0.24806 -0.22671 -0.21056 -0.20174 -0.19472 -0.15883 -0.07709 -0.06500 -0.06057 -0.04067 -0.01718 -0.00599 0.01100 0.06121 0.06955 0.07326 0.07842 0.10089 0.10328 0.10566 0.10877 0.11523 0.11968 0.12167 0.12980 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22731 0.97847 1.00656 1.08393 0.88199 1.79750 1.78879 1.80875 0.21093 0.21202 0.20938 0.68990 0.58102 0.83047 0.56163 0.27760 0.86572 1.13225 0.85948 0.93373 0.92025 1.22014 0.98988 1.24079 0.43437 0.20120 0.45113 1.13251 0.85921 0.97022 0.86220 1.17581 1.13407 1.06931 0.34728 0.36219 0.37818 1.15940 0.83096 0.83265 0.72583 0.89207 0.90939 1.20728 0.06391 0.05260 0.41107 1.15916 0.83111 0.82377 0.72499 0.98171 1.02431 1.10638 0.15210 0.21201 0.37201 1.17438 0.81419 0.73587 0.61048 0.80585 0.90761 0.90480 0.04996 0.13926 0.18215 1.17430 0.81422 0.73290 0.63193 0.77819 0.94367 0.91767 0.09314 0.14599 0.16268 1.17433 0.81382 0.74947 0.50506 0.88888 0.90284 0.81801 -0.08026 -0.07665 0.17996 1.17441 0.81376 0.76416 0.35660 0.94453 0.76473 0.82466 -0.20052 0.06237 0.14952 1.17436 0.81394 0.73749 0.63933 0.85805 0.89439 0.84385 -0.03121 0.12612 0.22941 1.17451 0.81395 0.78653 0.24515 0.89471 0.82376 0.77574 0.08469 0.11345 0.14284 1.17442 0.81392 0.77017 0.30100 0.87255 0.82121 0.84271 -0.13080 -0.10551 0.18343 1.17436 0.81398 0.73951 0.64315 0.90207 0.86409 0.82997 0.02086 0.04341 0.26315 1.17439 0.81400 0.75555 0.57455 0.95216 0.89120 0.76440 0.07937 0.13192 0.20380 1.17439 0.81408 0.75467 0.54462 0.95057 0.87818 0.78335 0.16556 0.02767 0.19119 1.17439 0.81415 0.75392 0.52852 0.91195 0.91162 0.79022 -0.03718 0.16248 0.22706 1.17431 0.81433 0.73475 0.68283 0.94205 0.82948 0.89888 0.23202 0.11771 0.18959 1.17429 0.81434 0.73389 0.69253 0.86774 0.87688 0.93079 0.15369 0.15517 0.21460 1.17436 0.81408 0.75209 0.54262 0.94313 0.89981 0.78236 0.17575 0.02247 0.24517 1.17438 0.81410 0.75388 0.53996 0.94371 0.89994 0.77041 0.18231 -0.04142 0.22693 1.17441 0.81417 0.75660 0.52179 0.91322 0.93149 0.76003 -0.01630 0.11299 0.23981 1.17441 0.81418 0.75566 0.52500 0.91832 0.92413 0.76379 0.02293 0.09629 0.24099 0.51013 0.27333 0.51656 0.29206 0.51218 0.25698 0.51072 0.23843 0.48130 0.15818 0.50648 0.20467 0.51314 0.23482 0.51445 0.24670 0.51420 0.26400 0.50894 0.30070 0.51319 0.26413 0.51522 0.25293 0.51331 0.26755 0.50807 0.29799 0.51151 0.24257 0.51302 0.23648 0.51445 0.24845 0.51452 0.24841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.246945 -0.383217 -0.290981 -0.085169 -0.387549 -0.324544 -0.394707 0.124530 0.345785 -0.285718 0.144664 0.456899 -0.294561 -0.341326 -0.284279 -0.237122 -0.615951 -0.613913 -0.351849 -0.264199 -0.208221 -0.235693 0.216541 0.191377 0.230835 0.250847 0.360519 0.288848 0.252036 0.238850 0.221792 0.190364 0.222674 0.231845 0.219138 0.193934 0.245912 0.250503 0.237096 0.237065 0.00000 -8.66698920e-01 -1.31820589e+00 1.84239932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2029 -3.3505 0.4683 4.0371 -127.1773 -124.8811 -143.2545 -6.7001 -1.1631 0.3158 4.5937 6.8899 -11.4835 -6.7001 -1.1631 0.3158 20.5102 -43.1332 85.4760 -52.0194 -40.4207 48.2401 21.7881 1.4247 41.0933 -20.7326 -7818.7111 -3377.5067 -474.3756 215.7756 -219.0460 137.9292 -77.2234 -308.2307 -164.9693 -1889.4540 -1565.2097 -747.3453 -92.7569 -134.6840 57.4637 0 -1315.3314693 4.694E-9 1.072E-4 3.415269,5.122441,-8.53771,-4.9813235,-0.8647198,0.2348181 C01 [X(C17H18N2O2S1)] -0.8666989 -1.3182059 0.1842399 @ 0.000049379 -0.000129331 0.000043952 -0.000294761 -0.000035173 -0.000039576 0.000025454 0.000040717 0.000046692 -0.000043931 0.000014542 0.000112733 -0.000012340 -0.000035331 -0.000132675 0.000300502 -0.000052862 0.000034790 -0.000050652 0.000022165 0.000010555 0.000362530 0.000118730 0.000122717 -0.000404376 -0.000086061 -0.000017397 0.000414499 -0.000074400 -0.000065426 -0.000194997 0.000068818 0.000023587 -0.000195531 0.000317246 -0.000005827 0.000292507 0.000000180 -0.000039173 -0.000223989 0.000104005 -0.000023140 -0.000148543 -0.000001697 -0.000023691 0.000068648 -0.000079651 0.000001256 -0.000000551 0.000282605 -0.000056817 -0.000139355 -0.000153482 0.000060060 0.000116437 -0.000129766 0.000006590 -0.000100816 0.000073624 -0.000014172 -0.000050434 0.000043268 0.000002602 0.000027138 -0.000033614 0.000003152 -0.000086980 0.000021434 0.000002719 -0.000006107 -0.000020974 -0.000006626 -0.000010356 0.000033813 -0.000048170 0.000000861 -0.000025315 -0.000010535 0.000035084 -0.000086732 0.000051267 0.000076072 -0.000038285 0.000013775 0.000054579 0.000019472 -0.000001433 0.000015731 0.000004010 -0.000022555 0.000001263 -0.000004732 0.000013782 0.000009851 -0.000064459 -0.000040067 0.000006762 -0.000043008 0.000024067 0.000070361 -0.000011100 0.000034431 -0.000010003 -0.000001732 0.000014578 0.000046412 0.000024816 -0.000087191 -0.000061691 -0.000039059 0.000013121 0.000043557 -0.000043611 0.000000159 -0.000003353 -0.000000784 0.000001691 0.000021135 0.000001711 -0.000003806 296.2590999999998 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183396 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2469.inp" -scrdir="/scratch/" chk=000183396-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 000183396 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000113 0.068256 0.027295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.4964730537 264 612 264 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104532 0.000000 6.572771 4.280249 0.000000 9.125342 6.056943 4.702015 0.000000 5.655599 2.708658 2.324683 3.807723 0.000000 7.707146 4.678335 3.588752 1.480925 2.501162 0.000000 7.073264 4.037586 2.836714 2.511481 1.468683 1.550193 0.000000 4.167574 2.448846 2.426414 6.072429 2.479926 4.667252 3.858694 0.000000 2.838180 1.429707 3.752685 6.653855 3.015818 5.212228 4.482216 1.421360 0.000000 1.839337 2.469257 4.892381 8.050550 4.425678 6.597040 5.893601 2.469337 1.414468 0.000000 5.467396 3.013695 1.274852 4.688960 1.378467 3.369333 2.486739 1.520979 2.631829 3.909595 0.000000 2.815926 1.426514 5.544871 6.747326 3.897710 5.416116 5.074419 3.684308 2.472066 2.957491 4.304817 0.000000 1.831796 2.482033 6.534794 8.139979 5.144888 6.783714 6.411282 4.376147 2.991742 2.771856 5.326678 1.411579 0.000000 4.647308 3.734008 2.783030 7.115178 3.728875 5.761846 4.970700 1.419830 2.430643 2.810730 2.487998 4.852851 5.272809 0.000000 2.805693 3.757265 5.069885 8.845082 5.222552 7.395445 6.663498 2.856731 2.447559 1.409468 4.372654 4.336657 4.061904 2.441786 0.000000 4.125192 4.246430 4.187740 8.429681 4.937317 7.033453 6.269800 2.467499 2.816947 2.438813 3.810259 5.121528 5.157901 1.406819 1.413252 0.000000 9.816916 6.825067 5.886791 1.477871 4.924779 2.458022 3.809306 7.082274 7.527040 8.876319 5.813215 7.262382 8.629881 8.152892 9.731198 9.405893 0.000000 10.009748 6.988638 4.667246 1.479798 4.455327 2.469088 3.112511 6.522346 7.354840 8.741742 5.033401 7.848179 9.212320 7.348908 9.354922 8.729293 2.445159 0.000000 4.137131 2.414628 6.072999 6.229637 4.163432 5.049096 5.019111 4.637460 3.654553 4.322419 4.883739 1.407717 2.455332 5.913119 5.670436 6.349853 6.509037 7.494075 0.000000 2.825498 3.758751 7.809877 8.964286 6.325637 7.677042 7.485846 5.726883 4.372799 4.078352 6.609825 2.437038 1.411626 6.606704 5.258886 6.421613 9.265421 10.141665 2.831510 0.000000 4.659215 3.714199 7.436170 7.282296 5.560831 6.207332 6.338660 5.934769 4.853492 5.258749 6.264916 2.434100 2.829206 7.135136 6.585111 7.419266 7.342122 8.619993 1.412796 2.450585 0.000000 4.140642 4.235182 8.205303 8.589200 6.499585 7.431292 7.455172 6.391522 5.140984 5.159827 7.010588 2.810424 2.446619 7.431999 6.411492 7.449184 8.695427 9.879906 2.448941 1.413675 1.414125 0.000000 7.704150 4.847985 3.165984 2.171264 2.747402 1.118802 2.182719 4.425254 5.127411 6.448246 3.172297 5.597250 6.880376 5.345694 7.093106 6.614937 2.899146 2.705171 5.355526 7.795836 6.503268 7.635849 0.000000 7.276158 4.282491 4.258161 2.103822 2.717426 1.107743 2.172983 4.799262 5.047382 6.385462 3.746333 4.763097 6.142083 6.023762 7.334791 7.177283 2.546688 3.396465 4.179067 6.896506 5.235247 6.513875 1.792291 0.000000 7.336004 4.286475 3.795820 2.710926 2.113091 2.174631 1.104609 4.547004 4.961069 6.351183 3.321701 5.243291 6.599195 5.733570 7.238928 6.970111 3.965636 3.459369 5.075551 7.616778 6.342378 7.505653 3.092181 2.521444 0.000000 7.684219 4.782107 2.443550 2.817526 2.082796 2.192910 1.102544 4.069068 4.963566 6.333930 2.577933 5.948409 7.223848 4.936979 6.911757 6.308870 4.247592 2.855617 6.032145 8.377243 7.378879 8.445037 2.518445 3.092558 1.794394 0.000000 4.949186 1.881649 3.220821 4.330368 1.025050 3.026282 2.176943 2.595655 2.603863 3.982944 2.065137 2.996733 4.286438 3.990417 5.002521 5.001272 5.291156 5.202440 3.261911 5.432905 4.668526 5.587484 3.401793 2.867044 2.443262 2.991377 0.000000 5.741004 4.590113 2.351099 6.987028 3.958293 5.744591 4.967957 2.144602 3.406165 3.904630 2.593042 5.776794 6.306835 1.094431 3.446669 2.191986 8.081987 7.000596 6.727523 7.634608 7.993731 8.389968 5.233585 6.192149 5.812780 4.705536 4.463174 0.000000 2.916068 4.637507 6.136082 9.918154 6.299356 8.460978 7.747586 3.951746 3.437211 2.170953 5.467408 5.005391 4.440438 3.439130 1.095074 2.186737 10.770974 10.443377 6.359974 5.466691 7.117833 6.736235 8.147159 8.357456 8.298790 8.004649 6.027225 4.363698 0.000000 4.979079 5.340710 4.810735 9.258448 5.880674 7.898885 7.144223 3.455962 3.911251 3.430241 4.662176 6.191042 6.144172 2.174335 2.175181 1.094306 10.250914 9.435960 7.421347 7.356669 8.459432 8.430250 7.402744 8.117285 7.884071 7.067763 6.030599 2.536722 2.517809 0.000000 9.392788 6.461312 6.260071 2.124226 4.934803 2.689722 3.993441 7.093038 7.328463 8.639044 5.962149 6.713982 8.064223 8.274254 9.613195 9.448811 1.104816 3.400728 5.805199 8.577867 6.510447 7.892615 3.279799 2.305899 4.006363 4.670840 5.085829 8.348263 10.619586 10.361201 0.000000 9.976246 7.099309 5.922432 2.181533 5.266524 2.810360 4.307933 7.168058 7.671557 8.968662 5.954490 7.495893 8.807426 8.133549 9.734991 9.358218 1.120059 2.791191 6.776934 9.417336 7.567758 8.866174 2.813872 2.921448 4.700209 4.673337 5.689700 8.016994 10.753699 10.148100 1.800796 0.000000 10.844032 7.819206 6.744140 2.120170 5.837370 3.407597 4.595948 8.073146 8.546742 9.913382 6.747331 8.267171 9.646591 9.128632 10.768953 10.412326 1.105001 2.667712 7.474327 10.262105 8.263377 9.641948 3.888222 3.573149 4.602871 4.910744 6.222197 9.004452 11.818893 11.242968 1.787292 1.798060 0.000000 9.754481 6.772896 4.127073 2.133172 4.106532 2.720504 2.772770 6.109002 7.035328 8.414085 4.588474 7.786830 9.126803 6.862790 8.958943 8.263823 3.403708 1.102592 7.601897 10.164397 8.827607 10.032703 2.992112 3.761560 3.102886 2.185237 4.940577 6.453287 10.052815 8.935478 4.235714 3.817555 3.658281 0.000000 11.017936 7.962076 5.728466 2.120252 5.455379 3.414832 4.048956 7.595524 8.399258 9.796250 6.100184 8.779839 10.164400 8.430421 10.436445 9.815711 2.661663 1.104668 8.334472 11.048769 9.400994 10.707215 3.745289 4.211296 4.185884 3.794851 6.150440 8.063924 11.526702 10.517423 3.655257 3.102474 2.404732 1.782752 0.000000 10.166647 7.254727 4.568148 2.175058 4.771954 2.806268 3.630933 6.545022 7.469914 8.806054 5.103377 8.099374 9.413708 7.231917 9.306378 8.595744 2.787462 1.119431 7.795197 10.341133 8.905298 10.116735 2.577348 3.735295 4.229080 3.308716 5.583846 6.800039 10.377763 9.228216 3.808841 2.669211 3.113290 1.796437 1.802179 0.000000 4.979810 2.607182 5.617363 5.190397 3.562315 4.090968 4.172212 4.602240 3.901795 4.853273 4.498081 2.164783 3.438245 5.964113 6.155832 6.626450 5.459450 6.499176 1.094517 3.925758 2.192286 3.449911 4.516869 3.170493 4.180433 5.235539 2.740174 6.643977 6.965703 7.702577 4.751986 5.798029 6.404451 6.654490 7.298912 6.856102 0.000000 2.953560 4.648900 8.632468 10.034029 7.282818 8.724539 8.498654 6.433191 5.059295 4.481060 7.455662 3.428764 2.172242 7.155422 5.488818 6.766022 10.340082 11.186701 3.926551 1.095099 3.445202 2.182999 8.797981 7.966334 8.647398 9.353681 6.410140 8.215911 5.477731 7.610253 9.657932 10.461825 11.344380 11.187299 12.110401 11.357755 5.020713 0.000000 5.753543 4.585810 8.027783 7.223499 6.075797 6.317153 6.639478 6.761874 5.787331 6.298734 6.908933 3.425570 3.923848 8.008694 7.619411 8.387207 7.086705 8.630126 2.173481 3.443877 1.094651 2.181685 6.679966 5.262368 6.572101 7.718967 5.233463 8.804547 8.181680 9.430962 6.156148 7.328052 7.935011 8.950035 9.319598 8.942728 2.524815 4.352475 0.000000 4.997935 5.329616 9.266624 9.439991 7.554873 8.344533 8.456145 7.466661 6.213836 6.151565 8.084711 3.905011 3.435565 8.476080 7.351318 8.434600 9.426937 10.769544 3.442126 2.173855 2.181258 1.094598 8.552089 7.378514 8.477957 9.466994 6.646169 9.438470 7.584929 9.384655 8.564155 9.575814 10.340013 10.980656 11.559603 11.000320 4.359896 2.508991 2.517892 0.000000 C17H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:17,18,21,22,16,14,19,20,15,7,6,8,12,13,10,9,11,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40SOO1NNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s8;s1s9;s3s5s8;s2;s1s12;s8;s10;s14s15;s4;s4;s12;s13;s19;s20s21;s6;s6;s7;s7;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3544943 0.1579223 0.1127883 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= 14878 NPrTT= 75206 LenC2= 12581 LenP2D= 39006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.48D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.91627282674 -1314.10631948382 0.809953342914 -1314.89839930275 -0.792079818926 -1315.28174897994 -0.383349677193 -1315.29850472051 -0.016755740567 -1315.32976382085 -0.031259100337 -1315.33100022087 -0.001236400019 -1315.33117688270 -0.000176661836 -1315.33124615096 -0.000069268255 -1315.33125842686 -0.000012275905 -1315.33126761935 -0.000009192487 -1315.33143917807 -0.000171558720 -1315.33143818565 0.000000992420 -1315.33143891301 -0.000000727364 -1315.33144473770 -0.000005824686 -1315.33144531981 -0.000000582113 -1315.33144533312 -0.000000013304 -1315.33144533361 -0.000000000492 -1315.33144533368 -0.000000000071 -1315.33144533369 -0.000000000010 -1315.33144533 20 1.309710050321e+03 -6.764648877979e+03 2.298110909271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 740000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.98D+02 1.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.05D+02 2.72D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D+00 1.95D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.47D-04 3.38D-03. 89 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D-07 2.64D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.57D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.28D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.91D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.612 -1.835 284.662 7.023 6.643 115.176 496.214 -9.288 540.801 14.434 32.454 199.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5152.500S 2017-10-15T18:19:27.000+02:00 -88.11945 -18.83324 -18.72474 -14.01707 -13.98809 -9.99948 -9.99571 -9.99433 -9.96239 -9.96017 -9.93604 -9.93260 -9.93192 -9.92980 -9.92891 -9.92714 -9.92442 -9.92044 -9.91750 -9.91598 -9.90919 -9.90488 -7.72072 -5.74390 -5.73928 -5.72951 -1.01059 -0.93840 -0.84096 -0.82799 -0.80997 -0.80654 -0.75159 -0.71925 -0.70452 -0.69114 -0.67359 -0.64476 -0.63257 -0.60689 -0.59792 -0.57765 -0.56604 -0.53291 -0.52577 -0.52037 -0.51654 -0.48104 -0.46275 -0.44783 -0.43787 -0.43559 -0.42396 -0.41924 -0.41550 -0.41186 -0.40495 -0.39528 -0.38488 -0.37316 -0.36727 -0.36232 -0.35666 -0.34881 -0.34595 -0.34320 -0.33940 -0.33349 -0.32566 -0.32210 -0.32065 -0.31979 -0.31349 -0.30067 -0.29106 -0.28064 -0.25107 -0.24806 -0.22671 -0.21057 -0.20174 -0.19472 -0.15884 -0.07711 -0.06500 -0.06057 -0.04068 -0.01719 -0.00600 0.01100 0.06120 0.06955 0.07325 0.07842 0.10088 0.10328 0.10567 0.10877 0.11523 0.11968 0.12167 0.12980 0.13533 0.13712 0.14188 0.14766 0.15262 0.15503 0.16001 0.16372 0.16640 0.18461 0.18654 0.18893 0.19575 0.20442 0.20689 0.21100 0.21919 0.22578 0.23100 0.23623 0.23815 0.24805 0.25487 0.26002 0.26355 0.26805 0.26886 0.28190 0.28827 0.28955 0.30080 0.30521 0.30776 0.31434 0.32165 0.33001 0.33300 0.33543 0.34224 0.34695 0.35172 0.35394 0.35905 0.35943 0.36561 0.36809 0.37231 0.37583 0.38148 0.38487 0.39000 0.39051 0.39312 0.39834 0.40531 0.40967 0.41636 0.42157 0.43038 0.43532 0.44365 0.45304 0.46244 0.47136 0.48272 0.48757 0.50848 0.51093 0.52943 0.54019 0.55239 0.56935 0.57571 0.58273 0.59223 0.59354 0.60305 0.60972 0.62832 0.63010 0.65341 0.66951 0.67860 0.68343 0.70148 0.73903 0.74604 0.77261 0.78397 0.80043 0.82491 0.83031 0.84213 0.84638 0.85700 0.87358 0.89190 0.89429 0.90685 0.90807 0.92707 0.94708 0.95181 0.95280 0.97190 0.98479 1.00354 1.01115 1.02271 1.03015 1.04813 1.06000 1.06819 1.09361 1.10388 1.12016 1.13041 1.13267 1.15052 1.15898 1.16149 1.17054 1.21677 1.22002 1.24944 1.26119 1.27487 1.29238 1.31403 1.34427 1.43287 1.44029 1.46596 1.54294 1.71684 1.74075 5.10480 5.13712 5.23498 7.48987 22.24515 22.28714 22.50211 22.50787 22.52121 22.54962 22.56617 22.57179 22.59504 22.59795 22.62871 22.63979 22.64623 22.66775 22.67982 22.75467 22.77547 31.51897 31.52507 41.52402 41.57664 191.75920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.246723 -0.383180 -0.290940 -0.085072 -0.387499 -0.324464 -0.394759 0.124558 0.345566 -0.285492 0.144541 0.456907 -0.294497 -0.341218 -0.284278 -0.237165 -0.615976 -0.614023 -0.351804 -0.264058 -0.208256 -0.235734 0.216537 0.191373 0.230830 0.250842 0.360514 0.288829 0.252033 0.238886 0.221792 0.190344 0.222667 0.231855 0.219160 0.193960 0.245852 0.250471 0.237101 0.237072 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 S O O N N C C C C C C C C C C C C C C C C C 0.246723 -0.383180 -0.290940 -0.085072 -0.026985 0.083447 0.086912 0.124558 0.345566 -0.285492 0.144541 0.456907 -0.294497 -0.052389 -0.032245 0.001721 0.018827 0.030952 -0.105952 -0.013587 0.028845 0.001338 0.00000 -7.47064364e-01 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