Gaussian 09 GINC-KIMIK2072 CBGUSER 000274195 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2410999999998 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28905.inp" -scrdir="/scratch/" chk=000274195.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 000274195 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 10 9 15 10 15 6 7 10 9 22 23 8 11 12 24 25 13 26 14 27 14 28 29 16 17 18 19 30 20 31 21 32 21 33 34 1.7492 1.8106 1.4532 1.3868 1.1987 1.2083 1.4804 1.4239 1.4137 1.5333 1.1227 1.1129 1.417 1.4001 1.3865 1.1045 1.1084 1.3989 1.0857 1.4009 1.0899 1.4013 1.0911 1.0888 1.4803 1.4038 1.4023 1.3959 1.0914 1.3978 1.0974 1.4006 1.0888 1.3983 1.0895 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 7 5 5 5 9 9 22 5 5 8 1 1 7 2 2 2 6 6 24 1 1 3 7 7 13 8 8 14 11 11 14 12 12 13 2 2 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 15 7 10 10 9 22 23 22 23 23 8 11 11 7 12 12 6 24 25 24 25 25 3 5 5 13 26 26 14 27 27 14 28 28 13 29 29 4 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 92.9364 118.0365 122.8732 121.4689 115.3218 112.5623 107.9838 109.4332 108.9005 110.6244 107.1537 112.9235 126.8605 120.2108 110.9205 127.63 121.4493 105.6215 104.3255 110.4881 112.0376 113.7655 110.0925 125.0282 107.8349 127.1131 118.0287 121.4268 120.5444 118.2229 121.1055 120.6716 121.4603 119.1373 119.4023 120.6279 119.6306 119.7413 121.0138 109.0712 129.9091 118.9683 120.2897 120.7269 119.4211 119.9459 120.6322 119.395 119.9241 120.6774 120.0492 119.9337 120.0166 120.0739 119.7206 120.2052 120.3315 119.7787 119.8896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 15 15 15 9 9 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 11 11 5 5 8 8 1 1 7 7 7 7 26 26 8 8 27 27 11 11 28 28 2 2 4 4 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 10 10 9 9 9 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 3 5 6 24 25 4 16 9 22 23 9 22 23 8 11 8 11 1 3 1 3 2 24 25 2 24 25 2 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -0.5972 179.2391 -179.8173 1.851 121.4038 -120.3336 -2.0444 10.2494 -170.5501 -75.437 164.3205 48.0031 97.5917 -22.6508 -138.9682 175.8383 -4.9947 2.4146 -178.4185 -176.2479 5.4652 -2.7231 178.99 -83.9074 163.1161 37.4406 35.8052 -77.1713 157.1532 153.3185 40.342 -85.3335 -0.8473 179.3046 179.924 0.076 -179.1108 0.9899 0.0013 -179.898 -179.9401 -0.0146 -0.1193 179.8061 -0.0315 -179.8952 179.8688 0.005 0.0883 179.9219 -179.8375 -0.0039 -0.0137 -179.8471 179.8497 0.0164 -142.3701 39.0317 36.7366 -141.8615 -179.1632 0.5059 -0.5714 179.0977 178.9218 -0.4079 0.3485 -178.9811 0.3607 -179.8794 -179.3061 0.4538 0.0847 -179.7336 179.4092 -0.4091 0.0672 179.8699 -179.6925 0.1103 -0.2924 179.905 179.5249 -0.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10627 LenP2D= 33851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00329 0.00730 0.00887 0.01008 0.01249 0.01667 0.01741 0.01818 0.01882 0.02053 0.02066 0.02075 0.02086 0.02088 0.02091 0.02094 0.02101 0.02106 0.02109 0.02110 0.02118 0.02143 0.02182 0.02773 0.04562 0.04858 0.05370 0.05570 0.05681 0.06293 0.09407 0.10960 0.12959 0.13527 0.15902 0.15971 0.15988 0.16000 0.16000 0.16001 0.16003 0.16003 0.16013 0.20717 0.21974 0.21998 0.22011 0.22303 0.22565 0.23060 0.23562 0.23736 0.24526 0.24901 0.25006 0.25040 0.25204 0.25531 0.25984 0.27211 0.28868 0.30474 0.31530 0.32501 0.32902 0.33254 0.34010 0.34050 0.34653 0.34686 0.34730 0.34817 0.34823 0.34876 0.34951 0.34965 0.35327 0.37321 0.38418 0.40478 0.41525 0.41753 0.41994 0.42470 0.44091 0.45235 0.45463 0.45593 0.45785 0.45816 0.46497 0.47411 0.48724 0.87909 1.02101 RFO step: Lambda=-2.24028621D-07. 1 2 3 0.00274016 0.00000531 0.00000000 0.00000201 0.00000017 0.00000017 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 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 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 3.43016 3.56431 2.79046 2.65185 2.35721 2.37389 2.78821 2.67215 2.65317 2.89714 2.08427 2.08851 2.68852 2.66974 2.65555 2.08988 2.08790 2.66981 2.06813 2.67470 2.06792 2.67511 2.06914 2.06851 2.81218 2.68271 2.68506 2.66330 2.06953 2.66616 2.06807 2.67591 2.06981 2.67482 2.06957 2.07100 1.56815 2.03493 2.15331 2.08842 2.04054 1.97261 1.86915 1.90392 1.90586 1.91616 1.89419 1.97848 2.20825 2.09639 1.94832 2.22099 2.11387 1.84450 1.91349 1.91049 1.93115 1.97171 1.89183 2.17421 1.88925 2.21967 2.07263 2.11505 2.09551 2.07166 2.10613 2.10539 2.11072 2.08136 2.09110 2.10109 2.08715 2.09494 2.13210 1.94595 2.20513 2.05933 2.12610 2.09775 2.09331 2.07160 2.11828 2.08596 2.08914 2.10808 2.09348 2.09381 2.09590 2.09936 2.08840 2.09543 2.09650 2.09318 2.09350 0.00025 -3.13787 3.13497 0.00362 3.11373 -1.08770 0.98536 0.00454 -3.13921 -1.35449 2.82911 0.78231 1.73981 -0.35977 -2.40657 3.10305 -0.04982 0.00754 3.13785 -3.10428 0.04790 -0.00697 -3.13798 -1.15815 3.05499 0.93035 0.92033 -1.14971 3.00883 2.99507 0.92503 -1.19961 -0.00417 3.13420 -3.13528 0.00308 -3.13088 0.00983 -0.00126 3.13946 3.13570 -0.00447 -0.00212 3.14090 -0.00144 -3.14052 3.14102 0.00194 -0.00059 3.14052 3.13957 -0.00249 0.00240 -3.13872 3.14146 0.00035 3.13421 -0.00860 -0.00965 3.13074 3.14094 -0.00075 0.00053 -3.14115 -3.14048 0.00075 -0.00012 3.14111 -0.00049 3.14119 3.14119 -0.00031 -0.00033 -3.14123 -3.14155 0.00074 0.00004 3.14137 3.14154 -0.00031 0.00038 -3.14095 3.14127 -0.00006 0.00004 -0.00014 0.00016 0.00000 0.00000 -0.00011 0.00003 -0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00011 0.00005 0.00001 0.00000 0.00006 -0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00016 0.00008 0.00002 -0.00008 -0.00006 -0.00002 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00003 0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00019 0.00018 0.00000 0.00000 0.00001 0.00001 0.00004 0.00017 0.00004 0.00017 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00018 -0.00018 0.00003 0.00006 0.00004 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00022 -0.00060 0.00056 0.00014 0.00010 -0.00010 0.00014 -0.00004 0.00000 0.00004 -0.00017 0.00012 0.00001 0.00001 -0.00002 0.00010 -0.00018 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00008 0.00008 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00022 0.00000 0.00005 -0.00002 0.00024 -0.00028 0.00012 -0.00027 0.00020 -0.00002 -0.00006 0.00008 -0.00002 -0.00008 0.00001 0.00007 -0.00014 -0.00009 -0.00030 0.00012 0.00024 0.00014 0.00005 0.00014 -0.00019 -0.00005 0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00006 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00013 -0.00031 0.00018 0.00004 -0.00005 0.00000 -0.00001 0.00007 -0.00006 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-0.00006 -0.00003 0.00003 0.00002 0.00006 0.00004 0.00009 0.00002 -0.00002 -0.00003 -0.00008 0.00169 0.00184 0.00138 0.00153 0.00003 0.00006 -0.00012 -0.00009 0.00004 0.00044 0.00019 0.00059 -0.00006 -0.00006 -0.00010 -0.00010 -0.00008 -0.00001 -0.00048 -0.00042 0.00018 0.00005 0.00018 0.00004 -0.00010 0.00003 -0.00017 -0.00004 3.43035 3.56355 2.79110 2.65200 2.35723 2.37373 2.78833 2.67215 2.65314 2.89715 2.08411 2.08862 2.68855 2.66976 2.65553 2.09001 2.08767 2.66980 2.06814 2.67471 2.06792 2.67512 2.06916 2.06851 2.81229 2.68275 2.68506 2.66331 2.06955 2.66606 2.06814 2.67588 2.06982 2.67489 2.06956 2.07101 1.56820 2.03493 2.15331 2.08847 2.04052 1.97273 1.86895 1.90401 1.90586 1.91618 1.89416 1.97838 2.20837 2.09638 1.94824 2.22099 2.11396 1.84420 1.91337 1.91035 1.93095 1.97227 1.89201 2.17426 1.88942 2.21946 2.07255 2.11514 2.09550 2.07159 2.10618 2.10541 2.11081 2.08136 2.09101 2.10108 2.08720 2.09490 2.13229 1.94560 2.20530 2.05931 2.12618 2.09769 2.09334 2.07162 2.11823 2.08601 2.08902 2.10816 2.09348 2.09378 2.09593 2.09936 2.08838 2.09544 2.09649 2.09319 2.09351 0.00050 -3.13780 3.13466 0.00323 3.10800 -1.09391 0.97922 0.00580 -3.13824 -1.35558 2.82809 0.78140 1.73943 -0.36008 -2.40678 3.10343 -0.04916 0.00724 3.13783 -3.10447 0.04762 -0.00650 -3.13760 -1.15771 3.05586 0.93073 0.92059 -1.14902 3.00903 2.99530 0.92569 -1.19944 -0.00421 3.13432 -3.13558 0.00295 -3.13101 0.00962 -0.00109 3.13953 3.13594 -0.00426 -0.00208 3.14091 -0.00155 -3.14058 3.14100 0.00197 -0.00058 3.14059 3.13962 -0.00240 0.00242 -3.13874 3.14143 0.00027 3.13590 -0.00675 -0.00827 3.13226 3.14096 -0.00068 0.00041 -3.14124 -3.14044 0.00118 0.00008 -3.14149 -0.00056 3.14113 3.14109 -0.00041 -0.00042 -3.14124 3.14115 0.00032 0.00022 3.14142 -3.14147 -0.00027 0.00027 -3.14093 3.14110 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000026 0.009956 0.002742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.308964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 10 9 15 10 15 6 7 10 9 22 23 8 11 12 24 25 13 26 14 27 14 28 29 16 17 18 19 30 20 31 21 32 21 33 34 1.8152 1.8862 1.4766 1.4033 1.2474 1.2562 1.4755 1.414 1.404 1.5331 1.1029 1.1052 1.4227 1.4128 1.4053 1.1059 1.1049 1.4128 1.0944 1.4154 1.0943 1.4156 1.0949 1.0946 1.4881 1.4196 1.4209 1.4094 1.0951 1.4109 1.0944 1.416 1.0953 1.4155 1.0952 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 6 6 7 5 5 5 9 9 22 5 5 8 1 1 7 2 2 2 6 6 24 1 1 3 7 7 13 8 8 14 11 11 14 12 12 13 2 2 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 15 7 10 10 9 22 23 22 23 23 8 11 11 7 12 12 6 24 25 24 25 25 3 5 5 13 26 26 14 27 27 14 28 28 13 29 29 4 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 89.8482 116.5927 123.3755 119.6578 116.9145 113.0223 107.0946 109.0868 109.1979 109.7876 108.5289 113.3588 126.5236 120.1145 111.6307 127.2531 121.1158 105.6822 109.635 109.4628 110.6467 112.9708 108.3938 124.5732 108.2462 127.1776 118.7531 121.1832 120.0637 118.6974 120.6723 120.6302 120.9351 119.2533 119.8114 120.3838 119.5849 120.0313 122.1605 111.4949 126.3445 117.9911 121.8166 120.1923 119.938 118.6937 121.3684 119.5167 119.6991 120.7842 119.9478 119.9663 120.0859 120.2845 119.6563 120.0592 120.1207 119.9303 119.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 8 8 15 15 15 9 9 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 11 11 5 5 8 8 1 1 7 7 7 7 26 26 8 8 27 27 11 11 28 28 2 2 4 4 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 10 10 9 9 9 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 3 5 6 24 25 4 16 9 22 23 9 22 23 8 11 8 11 1 3 1 3 2 24 25 2 24 25 2 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 0.0142 -179.7868 179.6206 0.2076 178.4036 -62.3207 56.4568 0.2599 -179.8633 -77.6066 162.096 44.8232 99.684 -20.6134 -137.8862 177.7915 -2.8547 0.4319 179.7857 -177.8622 2.7444 -0.3995 -179.7929 -66.3574 175.038 53.3049 52.7309 -65.8737 172.3932 171.605 53.0004 -68.7328 -0.2387 179.5763 -179.6384 0.1766 -179.3864 0.5633 -0.0722 179.8775 179.6624 -0.2559 -0.1215 179.9602 -0.0823 -179.9385 179.9673 0.1112 -0.034 179.9387 179.8843 -0.1429 0.1372 -179.8354 179.9926 0.02 179.5767 -0.4926 -0.5528 179.3779 179.9624 -0.0428 0.0305 -179.9747 -179.936 0.0429 -0.0068 -180.0279 -0.0282 179.9769 179.9772 -0.0177 -0.0192 -179.9791 180.0022 0.0422 0.0023 179.9872 -180.0028 -0.018 0.0215 -179.9633 179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963528 0.000000 2.684495 3.386772 0.000000 5.046970 2.260496 4.515033 0.000000 2.616224 3.103926 2.340996 3.929175 0.000000 4.052359 2.379613 2.927770 3.856314 1.480392 0.000000 2.614889 4.122857 3.545550 4.326724 1.423920 2.550966 0.000000 1.749219 5.054024 3.760780 4.920415 2.367935 3.769706 1.416971 0.000000 4.839924 1.453152 3.761058 2.711515 2.506857 1.533279 3.264662 4.462445 0.000000 1.810595 3.458807 1.198676 4.228604 1.413680 2.524893 2.397486 2.581183 3.433261 0.000000 3.953318 4.699254 4.829017 4.766184 2.525841 3.071544 1.400147 2.442297 3.514577 3.738701 0.000000 2.818501 6.251305 5.125755 5.799254 3.672133 4.980375 2.445497 1.386547 5.553755 3.959117 2.845052 0.000000 4.506277 5.961915 5.942780 5.659206 3.756812 4.463780 2.399583 2.770508 4.816295 4.778696 1.398866 2.434358 0.000000 4.071667 6.632136 6.070547 6.120440 4.203106 5.248981 2.788438 2.392086 5.688506 4.872110 2.442623 1.400874 1.401258 0.000000 4.974247 1.386778 3.814541 1.208291 3.714609 3.449930 4.492419 5.150424 2.435001 3.826108 5.127233 6.234178 6.207710 6.693258 0.000000 5.481835 2.335789 3.966946 2.438501 4.654831 4.461953 5.596778 6.063679 3.696335 4.353225 6.421600 7.206135 7.504491 7.853011 1.480290 0.000000 6.597654 3.550414 5.293444 3.026477 5.963006 5.786324 6.780221 7.164718 4.848646 5.657154 7.529853 8.197735 8.514483 8.818210 2.484934 1.403822 0.000000 5.238302 2.773398 3.256274 3.587310 4.602178 4.466541 5.751992 6.139318 4.141022 3.992261 6.764733 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AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751742 0.000000 2.789932 3.268459 0.000000 6.685264 2.328946 5.577985 0.000000 2.680870 2.934828 2.375665 4.895006 0.000000 4.106914 2.398902 2.902717 4.238236 1.475455 0.000000 2.687524 3.906048 3.593312 5.461309 1.414042 2.544011 0.000000 1.815163 4.797317 3.844762 6.394605 2.370415 3.771369 1.422702 0.000000 4.924606 1.476648 3.747932 2.745044 2.509317 1.533100 3.287754 4.500051 0.000000 1.886152 3.262549 1.247384 5.456741 1.403998 2.489629 2.401681 2.614239 3.424938 0.000000 4.038340 4.523803 4.875010 5.610000 2.524542 3.068633 1.412766 2.457008 3.539181 3.748765 0.000000 2.890971 5.994878 5.233518 7.321650 3.687501 4.993023 2.462751 1.405257 5.606210 4.013487 2.857789 0.000000 4.609725 5.772529 6.024348 6.642947 3.774684 4.476096 2.431495 2.806197 4.860648 4.819654 1.412800 2.456445 0.000000 4.165610 6.405381 6.176274 7.424452 4.226632 5.268780 2.820214 2.426570 5.746676 4.928925 2.460932 1.415393 1.415607 0.000000 5.809078 1.403299 4.496950 1.256207 4.227828 3.715206 5.001733 5.815523 2.450497 4.524114 5.460771 6.883522 6.582180 7.215488 0.000000 6.085480 2.390440 4.682500 2.451203 5.055508 4.771086 5.905541 6.464901 3.758646 4.952142 6.586384 7.557240 7.658424 8.093202 1.488142 0.000000 7.328636 3.697463 6.075061 2.908979 6.399111 6.095933 7.139652 7.658950 4.936930 6.327089 7.714733 8.646912 8.694314 9.120874 2.492578 1.419627 0.000000 5.484820 2.753200 3.888455 3.716892 4.893822 4.827108 5.883863 6.248613 4.228484 4.405834 6.822724 7.432498 7.918416 8.189246 2.542229 1.420870 2.462323 0.000000 7.960596 4.839458 6.710206 4.317180 7.392187 7.211309 8.168256 8.525596 6.186950 7.096548 8.871618 9.510953 9.821079 10.115678 3.793215 2.449214 1.409359 2.837555 0.000000 6.310354 4.164056 4.827511 4.895032 6.139987 6.179525 7.100765 7.289547 5.639245 5.459281 8.110804 8.426146 9.144050 9.287676 3.824206 2.446370 2.829909 1.410870 2.453629 0.000000 7.511932 5.025699 6.182736 5.137327 7.282019 7.247460 8.151953 8.362603 6.480823 6.726815 9.047392 9.411924 10.024114 10.192044 4.312282 2.824741 2.446218 2.451172 1.416031 1.415455 0.000000 4.366426 2.565024 2.454949 4.618482 2.085710 1.102949 3.393933 4.440175 2.163091 2.532626 4.095469 5.757078 5.488745 6.187570 3.917814 4.760463 6.129939 4.599934 7.134825 5.876953 7.028111 0.000000 4.732779 3.368572 3.802885 4.889242 2.113023 1.105191 2.751838 4.095835 2.172337 3.298310 2.849434 5.155666 4.222432 5.197076 4.580770 5.758320 7.032472 5.905026 8.207192 7.267756 8.309874 1.792395 0.000000 5.972101 2.121565 4.532570 2.752433 3.459121 2.183831 4.243550 5.529736 1.105917 4.373386 4.294598 6.605194 5.605872 6.628480 2.752827 4.115369 5.159937 4.730512 6.454127 6.116926 6.860181 2.549376 2.476734 0.000000 5.013234 2.118595 4.430939 2.674560 2.772408 2.212069 3.063946 4.260324 1.104871 3.846972 3.009869 5.160793 4.177497 5.116756 2.707537 4.085471 5.110922 4.731648 6.414616 6.117394 6.841661 3.104048 2.610964 1.793020 0.000000 4.873771 4.354848 5.179709 5.234811 2.828100 2.806094 2.189690 3.456761 3.111738 4.205452 1.094405 3.952137 2.177815 3.449812 5.246221 6.525400 7.625050 6.906665 8.871212 8.264247 9.153919 3.863815 2.330106 3.632985 2.588500 0.000000 3.103412 6.795819 5.752443 8.149015 4.547823 5.932023 3.456176 2.177416 6.556591 4.605545 3.952083 1.094295 3.450801 2.186113 7.643915 8.166379 9.215801 7.930146 9.963872 8.792729 9.771287 6.612701 6.161884 7.588989 6.138985 5.046429 0.000000 5.703511 6.455083 6.999699 7.051420 4.681595 5.159768 3.422956 3.901126 5.409928 5.824518 2.169514 3.445806 1.094943 2.178075 7.166660 8.339973 9.301991 8.732389 10.490774 9.991370 10.804088 6.206228 4.749914 6.007834 4.636143 2.496137 4.352904 0.000000 5.060686 7.436405 7.228758 8.317447 5.320701 6.347648 3.914802 3.419397 6.775080 5.982755 3.449333 2.175161 2.180165 1.094609 8.174289 9.036573 9.997991 9.162492 10.973886 10.221554 11.077172 7.276862 6.230109 7.631637 6.078486 4.348598 2.513376 2.507779 0.000000 7.942113 4.042828 6.796997 2.572284 6.794656 6.381402 7.424245 8.046017 5.051457 6.927390 7.809116 8.952220 8.737831 9.266982 2.667387 2.169700 1.095148 3.444757 2.189178 3.924792 3.448299 6.536151 7.214931 5.143936 5.075825 7.621834 9.581389 9.231057 10.102661 0.000000 4.640649 2.390940 2.807527 4.021154 4.044134 4.056896 5.144611 5.506319 3.772121 3.428191 6.192062 6.774715 7.339326 7.593851 2.765498 2.181130 3.450882 1.094375 3.931882 2.183733 3.447367 3.732452 5.152227 4.375430 4.399421 6.318597 7.287324 8.208158 8.606802 4.341040 0.000000 8.973891 5.818715 7.802582 4.983027 8.415213 8.210339 9.134465 9.486441 7.105117 8.162216 9.770052 10.410386 10.668694 10.966853 4.665994 3.442419 2.174412 3.932850 1.095298 3.446109 2.181703 8.167689 9.177792 7.309689 7.261029 9.746978 10.846470 11.289362 11.783092 2.526554 5.027180 0.000000 6.226419 4.803627 4.728847 5.854099 6.385003 6.550632 7.384768 7.438222 6.244825 5.492580 8.517184 8.594743 9.542097 9.580234 4.710663 3.438800 3.925075 2.172327 3.445896 1.095167 2.180788 6.139191 7.645551 6.776173 6.791022 8.749921 8.870776 10.455168 10.514871 5.019949 2.512889 4.350861 0.000000 8.260714 6.093806 6.988460 6.212831 8.244666 8.268268 9.110134 9.226928 7.557092 7.588091 10.053459 10.250847 11.000034 11.092951 5.408153 3.920668 3.438422 3.442457 2.180549 2.180232 1.095927 8.003567 9.341949 7.940159 7.923864 10.201723 10.532357 11.803369 11.954628 4.356421 4.352263 2.511912 2.511137 0.000000 0.5076028 0.1546432 0.1395676 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= 229 229 232 232 232 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 62607 LenC2= 10493 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1294.36199680918 -1294.08720118673 0.274795622457 -1294.62762414189 -0.540422955162 -1294.70740892538 -0.079784783492 -1294.76889785791 -0.061488932529 -1294.77436102008 -0.005463162166 -1294.77585233685 -0.001491316774 -1294.77598266096 -0.000130324112 -1294.77601803797 -0.000035377008 -1294.77616544167 -0.000147403701 -1294.77616749171 -0.000002050043 -1294.77616659280 0.000000898910 -1294.77616977122 -0.000003178412 -1294.77616998645 -0.000000215236 -1294.77616999012 -0.000000003666 -1294.77616999031 -0.000000000188 -1294.77616999028 0.000000000026 -1294.77616999035 -0.000000000073 -1294.77616999 18 1.290467191364e+03 -6.494373329149e+03 2.180753952463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. 7.21106851e-01 8.19907722e-01 -4.57324414e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005677785 -0.038821644 0.015881922 -0.005920690 -0.007858150 -0.014387619 -0.064293714 -0.029753817 -0.039226380 0.022395371 0.027516913 0.061137897 0.003927732 0.007077146 0.004284040 0.005286867 -0.004783732 -0.010288455 -0.009050633 -0.000595947 -0.009090548 0.000578100 0.013378539 -0.006719124 0.002644218 0.006552052 -0.005516071 0.053435425 0.039458721 0.019497084 -0.003539301 0.001425492 -0.003817091 0.005631241 -0.005143577 0.007710657 0.007013899 0.010501502 0.000364363 0.007818666 0.001076531 0.006269784 -0.024544813 -0.022715687 -0.040995895 0.004444468 0.006287379 0.005384818 0.001086197 0.005421192 0.007694609 0.008786800 -0.003664666 -0.011560396 -0.007840109 0.002543363 0.006158779 0.001238574 -0.007147046 -0.006160286 -0.010062854 -0.006136383 0.000450915 0.006354020 0.005086043 0.008806096 -0.001481950 -0.002656148 0.003380642 0.006437007 0.000752529 -0.001094557 -0.000147404 -0.000699758 -0.002921857 -0.001250584 0.004501288 -0.003438953 0.000484103 -0.002391187 0.001650934 0.001465916 0.002399753 0.000059704 0.003096429 0.000317105 0.002546632 0.001017365 0.002061253 0.001492138 -0.002248194 0.000464130 0.002018492 -0.003591251 0.001070199 0.002506206 -0.000097366 -0.003202524 -0.002113415 -0.003395749 -0.002320864 0.000034934 0.064293714 0.015162300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.79625406968 -1294.79664711663 -0.000393046947 -1294.79664512385 0.000001992780 -1294.79664883255 -0.000003708703 -1294.79683807988 -0.000189247324 -1294.79683395843 0.000004121450 -1294.79684068366 -0.000006725234 -1294.79684173883 -0.000001055164 -1294.79684204905 -0.000000310227 -1294.79684205208 -0.000000003025 -1294.79684205225 -0.000000000172 -1294.79684205229 -0.000000000036 -1294.79684205232 -0.000000000032 -1294.79684205 13 1.289404454298e+03 -6.396229141642e+03 2.132268767308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.119641 -18.810554 -18.768401 -18.762107 -14.076142 -10.037168 -10.031398 -9.975155 -9.974616 -9.967258 -9.956563 -9.930782 -9.929322 -9.928106 -9.924699 -9.921926 -9.918656 -9.916199 -9.915157 -9.913735 -9.913359 -7.721024 -5.743109 -5.739283 -5.731290 -1.012780 -0.984290 -0.934881 -0.911524 -0.801635 -0.786999 -0.758264 -0.723715 -0.701530 -0.689664 -0.682657 -0.671525 -0.625486 -0.586255 -0.574716 -0.561916 -0.552661 -0.530010 -0.521194 -0.487802 -0.484720 -0.462498 -0.447908 -0.441219 -0.429509 -0.426110 -0.415876 -0.410953 -0.408859 -0.396077 -0.393280 -0.382653 -0.380327 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0.09842 0.11564 1.17440 0.81419 0.75442 0.52868 0.85847 0.89591 0.85299 0.19430 -0.02306 0.19404 1.17462 0.81384 0.80658 0.22489 0.82669 0.87494 0.74677 0.08598 0.08380 0.14699 1.17434 0.81392 0.75323 0.47122 0.87582 0.89799 0.83983 -0.01627 -0.12958 0.11321 1.17441 0.81402 0.75573 0.55745 0.87308 0.93917 0.79060 0.07289 0.17824 0.18721 1.17441 0.81396 0.75606 0.58205 0.91228 0.89181 0.79672 0.15700 0.04435 0.20956 1.17441 0.81416 0.75571 0.52207 0.89803 0.89836 0.81039 0.14842 -0.01526 0.21495 1.17441 0.81414 0.75603 0.52274 0.87620 0.92653 0.80276 0.00976 0.16188 0.17794 1.17445 0.81415 0.76005 0.52608 0.89199 0.90997 0.78934 0.12660 0.06519 0.16296 0.50450 0.22071 0.51082 0.26433 0.51025 0.25173 0.51102 0.23831 0.51539 0.24398 0.51335 0.23868 0.51498 0.25318 0.51469 0.25028 0.51090 0.22164 0.50862 0.19278 0.51535 0.25164 0.51492 0.24865 0.51540 0.25234 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.218269 -0.278148 -0.187593 -0.257326 -0.195012 -0.442107 0.634935 -0.409109 -0.239481 -0.084919 -0.326814 -0.248312 -0.227392 -0.244332 0.214910 0.206293 -0.342800 -0.338205 -0.221250 -0.222404 -0.220767 0.274795 0.224853 0.238019 0.250670 0.240628 0.247971 0.231845 0.235029 0.267465 0.298604 0.233001 0.236429 0.232256 0.00000 7.94104645e-01 5.65000442e-01 2.16031590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0184 1.4361 0.5491 2.5373 -107.4415 -129.8913 -127.3747 13.0157 0.7379 -9.7510 14.1277 -8.3222 -5.8055 13.0157 0.7379 -9.7510 -101.3154 39.7407 0.1882 -3.0795 -0.0729 74.3938 -1.6060 35.2658 -0.1612 -11.8749 -7317.1020 -1879.9468 -981.3803 248.5006 -19.3207 216.1129 -71.3770 -14.2259 -63.9878 -1501.4580 -1381.3487 -469.0851 -16.7213 24.6456 1.3187 0 -1294.7968421 7.674E-9 5.365E-5 10.5035764,-6.1873239,-4.3162525,9.6768637,0.548574,-7.2496071 C01 [X(C16H13N1O3S1)] 0.7941046 0.5650004 0.2160316 @ -0.000105723 0.000053625 -0.000100659 -0.000132555 -0.000194843 -0.000021365 -0.000005355 0.000029100 -0.000003411 -0.000004728 -0.000095624 -0.000053326 -0.000027180 -0.000060955 0.000008468 -0.000088695 -0.000020993 -0.000022268 0.000003829 0.000017425 -0.000041758 0.000045549 0.000027130 0.000023008 0.000198027 0.000163403 0.000062916 0.000103783 -0.000095087 0.000101064 -0.000009916 0.000009169 0.000008242 -0.000008498 -0.000015127 -0.000004448 -0.000010132 -0.000021061 -0.000009545 0.000001471 -0.000000943 0.000010525 0.000034338 0.000193355 0.000111276 0.000035597 -0.000055202 -0.000047394 -0.000006224 -0.000008218 0.000011911 -0.000079994 -0.000023552 0.000008230 0.000000690 -0.000013482 -0.000003906 0.000046838 0.000018827 -0.000016914 -0.000020360 0.000018959 0.000011046 0.000028183 0.000013970 0.000038606 0.000013743 0.000027102 -0.000007202 -0.000007125 0.000033842 -0.000032007 -0.000054853 -0.000014307 -0.000035706 0.000005827 0.000009439 0.000003298 0.000002698 -0.000003799 -0.000002271 0.000004681 -0.000000033 0.000008439 0.000001970 0.000001618 -0.000003752 -0.000004178 0.000006275 0.000002777 0.000035227 0.000000515 0.000001004 0.000002882 0.000000717 0.000006436 0.000001036 0.000002008 -0.000007915 -0.000000854 -0.000003251 -0.000003401 286.2410999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274195 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3767.inp" -scrdir="/scratch/" chk=000274195-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274195 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000063 0.044089 0.013546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.7590103910 244 568 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751742 0.000000 2.789932 3.268460 0.000000 6.685265 2.328947 5.577986 0.000000 2.680870 2.934828 2.375665 4.895007 0.000000 4.106914 2.398901 2.902718 4.238237 1.475456 0.000000 2.687524 3.906049 3.593312 5.461310 1.414042 2.544012 0.000000 1.815163 4.797317 3.844762 6.394606 2.370415 3.771370 1.422701 0.000000 4.924607 1.476648 3.747933 2.745044 2.509318 1.533101 3.287755 4.500052 0.000000 1.886152 3.262550 1.247384 5.456742 1.403998 2.489629 2.401681 2.614239 3.424939 0.000000 4.038340 4.523803 4.875010 5.610001 2.524542 3.068633 1.412766 2.457008 3.539181 3.748764 0.000000 2.890971 5.994878 5.233518 7.321651 3.687501 4.993023 2.462751 1.405257 5.606210 4.013487 2.857789 0.000000 4.609726 5.772530 6.024349 6.642948 3.774684 4.476097 2.431495 2.806197 4.860649 4.819655 1.412801 2.456445 0.000000 4.165609 6.405381 6.176274 7.424453 4.226632 5.268781 2.820214 2.426570 5.746676 4.928925 2.460932 1.415393 1.415607 0.000000 5.809079 1.403298 4.496950 1.256208 4.227828 3.715206 5.001733 5.815523 2.450497 4.524114 5.460771 6.883522 6.582181 7.215488 0.000000 6.085481 2.390440 4.682501 2.451203 5.055509 4.771086 5.905541 6.464901 3.758646 4.952143 6.586384 7.557240 7.658424 8.093202 1.488142 0.000000 7.328637 3.697463 6.075061 2.908979 6.399111 6.095933 7.139653 7.658950 4.936930 6.327090 7.714733 8.646912 8.694315 9.120874 2.492578 1.419627 0.000000 5.484821 2.753200 3.888455 3.716892 4.893822 4.827108 5.883864 6.248613 4.228484 4.405834 6.822724 7.432498 7.918417 8.189246 2.542229 1.420870 2.462323 0.000000 7.960596 4.839458 6.710206 4.317180 7.392188 7.211309 8.168257 8.525596 6.186950 7.096549 8.871618 9.510952 9.821080 10.115678 3.793216 2.449213 1.409359 2.837555 0.000000 6.310354 4.164056 4.827510 4.895032 6.139987 6.179525 7.100765 7.289547 5.639245 5.459281 8.110804 8.426146 9.144051 9.287676 3.824206 2.446371 2.829910 1.410870 2.453630 0.000000 7.511932 5.025699 6.182735 5.137327 7.282019 7.247460 8.151953 8.362603 6.480822 6.726815 9.047391 9.411923 10.024114 10.192044 4.312282 2.824741 2.446218 2.451172 1.416031 1.415456 0.000000 4.366426 2.565024 2.454949 4.618483 2.085710 1.102949 3.393934 4.440175 2.163091 2.532625 4.095469 5.757078 5.488746 6.187570 3.917813 4.760463 6.129939 4.599934 7.134825 5.876952 7.028110 0.000000 4.732780 3.368572 3.802885 4.889243 2.113023 1.105191 2.751839 4.095836 2.172338 3.298310 2.849434 5.155667 4.222433 5.197077 4.580770 5.758320 7.032472 5.905026 8.207192 7.267756 8.309874 1.792396 0.000000 5.972101 2.121565 4.532570 2.752434 3.459121 2.183831 4.243550 5.529736 1.105917 4.373385 4.294597 6.605194 5.605872 6.628480 2.752827 4.115369 5.159938 4.730512 6.454127 6.116926 6.860181 2.549376 2.476734 0.000000 5.013234 2.118595 4.430939 2.674561 2.772408 2.212069 3.063946 4.260324 1.104871 3.846972 3.009869 5.160793 4.177497 5.116755 2.707537 4.085471 5.110923 4.731648 6.414616 6.117394 6.841660 3.104048 2.610964 1.793020 0.000000 4.873771 4.354848 5.179710 5.234812 2.828100 2.806095 2.189690 3.456761 3.111739 4.205452 1.094405 3.952137 2.177815 3.449811 5.246221 6.525401 7.625050 6.906666 8.871212 8.264248 9.153919 3.863816 2.330107 3.632985 2.588501 0.000000 3.103411 6.795819 5.752443 8.149016 4.547823 5.932023 3.456176 2.177416 6.556592 4.605545 3.952083 1.094295 3.450801 2.186113 7.643915 8.166379 9.215801 7.930146 9.963872 8.792729 9.771286 6.612702 6.161885 7.588989 6.138985 5.046430 0.000000 5.703511 6.455083 6.999700 7.051420 4.681595 5.159769 3.422957 3.901126 5.409929 5.824518 2.169514 3.445806 1.094943 2.178075 7.166661 8.339974 9.301991 8.732390 10.490774 9.991371 10.804088 6.206228 4.749915 6.007834 4.636144 2.496137 4.352904 0.000000 5.060686 7.436405 7.228759 8.317447 5.320701 6.347649 3.914802 3.419397 6.775080 5.982755 3.449333 2.175161 2.180164 1.094610 8.174290 9.036573 9.997991 9.162492 10.973887 10.221554 11.077172 7.276863 6.230109 7.631637 6.078485 4.348597 2.513376 2.507779 0.000000 7.942113 4.042828 6.796998 2.572283 6.794656 6.381402 7.424245 8.046017 5.051457 6.927391 7.809116 8.952220 8.737831 9.266982 2.667387 2.169699 1.095148 3.444757 2.189178 3.924793 3.448299 6.536151 7.214931 5.143936 5.075825 7.621834 9.581389 9.231057 10.102661 0.000000 4.640649 2.390940 2.807526 4.021155 4.044134 4.056896 5.144610 5.506319 3.772120 3.428191 6.192062 6.774715 7.339326 7.593851 2.765498 2.181131 3.450882 1.094376 3.931882 2.183734 3.447368 3.732451 5.152227 4.375430 4.399420 6.318597 7.287324 8.208158 8.606802 4.341040 0.000000 8.973891 5.818715 7.802582 4.983027 8.415213 8.210339 9.134465 9.486441 7.105117 8.162216 9.770051 10.410385 10.668694 10.966853 4.665994 3.442419 2.174411 3.932849 1.095298 3.446110 2.181702 8.167689 9.177792 7.309689 7.261029 9.746978 10.846469 11.289363 11.783091 2.526554 5.027180 0.000000 6.226419 4.803627 4.728846 5.854099 6.385003 6.550632 7.384768 7.438222 6.244825 5.492580 8.517183 8.594743 9.542097 9.580234 4.710663 3.438801 3.925075 2.172327 3.445896 1.095167 2.180788 6.139190 7.645551 6.776173 6.791022 8.749921 8.870776 10.455168 10.514871 5.019948 2.512890 4.350861 0.000000 8.260715 6.093807 6.988460 6.212831 8.244667 8.268268 9.110134 9.226928 7.557092 7.588092 10.053459 10.250847 11.000035 11.092951 5.408154 3.920668 3.438422 3.442457 2.180549 2.180232 1.095927 8.003567 9.341950 7.940159 7.923864 10.201723 10.532357 11.803369 11.954628 4.356421 4.352264 2.511911 2.511137 0.000000 C16H13NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:21,19,20,13,14,17,18,11,12,6,9,16,7,8,15,10,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34SOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s1s3s5;s7;s8;s11;s12s13;s2s4;s15;s16;s16;s17;s18;s19s20;s6;s6;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5076028 0.1546432 0.1395676 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= 12246 NPrTT= 62607 LenC2= 10493 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 230 230 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1294.38724851950 -1293.87691591126 0.510332608242 -1294.50055314273 -0.623637231473 -1294.75113450517 -0.250581362446 -1294.76414472929 -0.013010224117 -1294.79276396802 -0.028619238733 -1294.79628964700 -0.003525678981 -1294.79667640547 -0.000386758468 -1294.79675978737 -0.000083381897 -1294.79677158063 -0.000011793260 -1294.79677556584 -0.000003985213 -1294.79680939797 -0.000033832124 -1294.79680966128 -0.000000263315 -1294.79680956550 0.000000095785 -1294.79680981619 -0.000000250699 -1294.79680983929 -0.000000023098 -1294.79680984008 -0.000000000784 -1294.79680984022 -0.000000000140 -1294.79680984023 -0.000000000016 -1294.79680984 19 1.289404736057e+03 -6.396229586272e+03 2.132269029984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084214. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.73D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.47D+02 2.81D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.17D+00 1.34D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.15D-03 5.66D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.73D-07 3.26D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.04D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.82D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.123 -36.616 215.666 -19.266 3.164 146.333 405.961 -84.398 484.531 -63.094 22.295 294.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2855.200S 2018-03-12T14:53:36.000+01:00 -88.11964 -18.81056 -18.76840 -18.76211 -14.07613 -10.03716 -10.03140 -9.97515 -9.97462 -9.96726 -9.95656 -9.93078 -9.92932 -9.92810 -9.92470 -9.92193 -9.91865 -9.91619 -9.91515 -9.91373 -9.91335 -7.72102 -5.74310 -5.73928 -5.73128 -1.01278 -0.98429 -0.93488 -0.91152 -0.80164 -0.78699 -0.75826 -0.72372 -0.70153 -0.68966 -0.68265 -0.67152 -0.62548 -0.58625 -0.57471 -0.56191 -0.55266 -0.53001 -0.52119 -0.48780 -0.48472 -0.46250 -0.44791 -0.44122 -0.42951 -0.42611 -0.41587 -0.41095 -0.40886 -0.39608 -0.39328 -0.38265 -0.38032 -0.37574 -0.37397 -0.36109 -0.35640 -0.34925 -0.33927 -0.32490 -0.32290 -0.31731 -0.31523 -0.30313 -0.28606 -0.27763 -0.26393 -0.24119 -0.23628 -0.23435 -0.23200 -0.22517 -0.20517 -0.08769 -0.06131 -0.05130 -0.04430 -0.03043 -0.02509 0.00202 0.02045 0.04253 0.06764 0.08173 0.09517 0.09818 0.10076 0.10377 0.10476 0.11521 0.12403 0.12753 0.13423 0.13728 0.14108 0.15066 0.15340 0.15812 0.16658 0.17965 0.18358 0.19867 0.20396 0.20865 0.21945 0.22291 0.22668 0.23515 0.24691 0.25022 0.25718 0.26340 0.26700 0.27481 0.28080 0.28450 0.30444 0.31024 0.31252 0.32046 0.32327 0.32925 0.33549 0.33698 0.34008 0.34729 0.35458 0.35899 0.36090 0.36437 0.36743 0.37220 0.37945 0.38344 0.38803 0.39089 0.39705 0.40698 0.40994 0.41441 0.41711 0.42311 0.42952 0.43045 0.43654 0.46341 0.47074 0.47747 0.48733 0.49562 0.49878 0.50715 0.51435 0.52116 0.53155 0.55231 0.57907 0.59490 0.59828 0.60072 0.60774 0.61476 0.62328 0.62777 0.65742 0.66165 0.67634 0.68093 0.69058 0.71159 0.71322 0.71925 0.73102 0.76296 0.77060 0.83699 0.83726 0.84996 0.86199 0.87505 0.89566 0.90087 0.90966 0.92109 0.93133 0.95152 0.96416 0.98222 0.98777 0.99224 1.00825 1.02651 1.05988 1.06468 1.08478 1.08901 1.11035 1.11492 1.12377 1.15340 1.16427 1.18942 1.23363 1.24723 1.28020 1.28278 1.31552 1.37708 1.44948 1.48799 1.54588 1.66745 1.71478 1.76587 5.09134 5.11174 5.21171 7.49238 22.25874 22.27423 22.40401 22.47619 22.48500 22.52470 22.54743 22.55729 22.57845 22.59107 22.63442 22.65601 22.66242 22.67776 22.75990 22.77075 31.50328 41.51257 41.54229 41.55488 191.76324 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.218208 -0.278163 -0.187567 -0.257335 -0.194848 -0.442179 0.634945 -0.409160 -0.239542 -0.084938 -0.326786 -0.248295 -0.227407 -0.244342 0.214967 0.206396 -0.342809 -0.338269 -0.221277 -0.222423 -0.220763 0.274819 0.224853 0.238042 0.250669 0.240605 0.247957 0.231850 0.235031 0.267468 0.298596 0.233015 0.236429 0.232254 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 S O O O N C C C C C C C C C C C C C C C C 0.218208 -0.278163 -0.187567 -0.257335 -0.194848 0.057493 0.634945 -0.409160 0.249168 -0.084938 -0.086181 -0.000338 0.004443 -0.009311 0.214967 0.206396 -0.075340 -0.039673 0.011738 0.014006 0.011491 0.00000 7.80384886e-01 -5.98316425e-01 -1.72110633e-01 2.38123399e+02 -3.66159753e+01 2.15666251e+02 -1.92658395e+01 3.16356081e+00 1.46332812e+02 -7.2108 -3.8183 -0.0020 -0.0016 -0.0016 2.3536 14.1306 22.6327 28.1368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0795 22.4731 28.1298 57.9705 74.8312 86.9114 111.6198 128.4849 165.0519 205.4655 206.6910 247.7376 284.2165 309.1862 332.7351 358.2300 404.5948 405.7393 426.9382 438.4724 442.1756 455.4524 473.0520 488.9546 538.3585 550.6685 612.8535 620.1165 662.7098 669.1113 680.6213 687.0697 704.3166 723.5383 752.2998 774.9560 796.7601 818.5884 848.6898 854.6827 869.8330 931.2748 935.1388 961.1979 976.2223 981.6117 989.2796 1001.1729 1013.3658 1018.4128 1024.1417 1037.5830 1043.1859 1067.0683 1090.2261 1100.3543 1131.0395 1172.3332 1174.1138 1185.8247 1187.7322 1213.6174 1239.7504 1273.8444 1299.3169 1319.4754 1338.0517 1359.2821 1379.9226 1389.6181 1398.9600 1438.3356 1443.3461 1455.1880 1467.9406 1469.8725 1478.6664 1584.3529 1588.6550 1602.6278 1611.0814 1623.0677 1668.9196 3006.0948 3023.8754 3070.9795 3094.6328 3130.1943 3138.9452 3143.4279 3149.6542 3154.5921 3160.7921 3165.1584 3173.9179 3175.1211 6.4210 6.1976 8.1941 5.2789 6.8953 6.7047 8.1807 4.6561 4.1672 4.8355 4.5604 6.0415 4.3514 6.0935 3.9518 3.7494 2.8583 12.4991 3.5978 4.1439 3.6911 9.8105 7.3064 4.7653 3.9894 4.4835 6.4462 6.9591 6.4956 6.3929 5.1209 6.6297 1.6233 3.2341 1.3877 3.6744 2.1399 6.6853 1.3727 4.0335 1.2424 1.3868 2.7341 1.4092 1.3151 3.2173 6.2201 1.3763 1.3316 3.1035 2.5472 3.6255 2.4781 3.4185 1.8868 2.3063 1.6615 1.1911 1.0614 1.7109 1.1665 1.2104 3.4838 1.3270 2.2816 1.3141 2.1639 1.3969 1.4865 9.7030 4.9176 2.2480 2.0915 1.2576 2.3585 1.1653 2.2122 6.5599 7.0021 7.0019 6.0564 10.6571 11.6280 1.0576 1.0626 1.1068 1.1016 1.0856 1.0855 1.0889 1.0896 1.0934 1.0952 1.0970 1.1004 1.1006 0.0007 0.0018 0.0038 0.0105 0.0227 0.0298 0.0601 0.0453 0.0669 0.1203 0.1148 0.2185 0.2071 0.3432 0.2578 0.2835 0.2757 1.2123 0.3864 0.4694 0.4252 1.1990 0.9633 0.6712 0.6812 0.8010 1.4265 1.5767 1.6808 1.6863 1.3977 1.8439 0.4744 0.9975 0.4627 1.3002 0.8004 2.6394 0.5826 1.7360 0.5539 0.7086 1.4087 0.7671 0.7384 1.8265 3.5866 0.8128 0.8057 1.8965 1.5741 2.2996 1.5889 2.2933 1.3213 1.6453 1.2523 0.9645 0.8621 1.4175 0.9696 1.0504 3.1548 1.2687 2.2695 1.3480 2.2826 1.5207 1.6678 11.0394 5.6704 2.7401 2.5671 1.5691 2.9944 1.4833 2.8498 9.7017 10.4120 10.5957 9.2619 16.5410 19.0821 5.6307 5.7248 6.1501 6.2158 6.2670 6.3016 6.3395 6.3685 6.4110 6.4465 6.4752 6.5314 6.5376 0.1624 2.0483 2.4253 0.9861 1.4958 0.5629 0.8173 0.8245 0.7264 2.9739 1.4787 5.3633 0.8395 9.9095 7.4381 3.0057 0.2343 17.6579 16.6424 4.6786 0.3164 5.3284 4.6512 4.1847 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