Gaussian 09 GINC-KIMIK2132 CBGUSER 000011257 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22376.inp" -scrdir="/scratch/" chk=000011257.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011257 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 20 20 20 2 3 7 8 19 13 19 29 18 30 31 9 10 11 12 14 21 15 22 16 23 17 24 14 15 25 26 18 27 18 28 20 32 33 34 1.4562 1.4572 1.7727 1.7459 1.2264 1.3954 1.3894 1.0176 1.4105 1.0114 1.0113 1.3817 1.3818 1.395 1.395 1.3949 1.0856 1.3949 1.0853 1.3949 1.0864 1.3949 1.0863 1.3947 1.395 1.0799 1.0871 1.3948 1.0871 1.3949 1.087 1.5087 1.0937 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 13 13 19 18 18 30 1 1 9 1 1 11 7 7 14 7 7 15 8 8 16 8 8 17 5 5 14 9 9 13 10 10 13 11 11 18 12 12 18 6 6 16 4 4 5 19 19 19 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 7 8 7 8 8 19 29 29 30 31 31 9 10 10 11 12 12 14 21 21 15 22 22 16 23 23 17 24 24 14 15 15 13 25 25 13 26 26 18 27 27 18 28 28 16 17 17 5 20 20 32 33 34 33 34 34 119.7723 107.7501 106.3606 104.9749 109.0973 108.4959 126.0314 116.0812 117.8875 120.0345 120.0358 119.9291 119.0347 119.0387 121.9266 119.9975 120.0111 119.9913 119.04 121.8834 119.0749 119.0267 122.1368 118.8338 120.0089 121.2058 118.7842 119.994 121.3483 118.6557 119.9917 120.0037 120.0046 120.0004 114.9403 125.0592 120.0016 119.236 120.7622 119.998 119.3123 120.6897 120.0072 119.3046 120.6881 120.0122 119.9872 120.0006 128.5819 120.5353 110.8828 109.8434 109.7946 109.893 108.884 109.5628 108.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 7 7 19 19 29 29 13 13 29 29 30 30 31 31 1 1 10 10 1 1 9 9 1 1 12 12 1 1 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 5 5 15 15 5 5 14 14 11 11 27 27 12 12 28 28 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 19 19 19 19 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 14 15 14 15 4 20 4 20 16 17 16 17 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 13 25 13 25 13 26 13 26 18 27 18 27 18 28 18 28 9 25 9 25 10 26 10 26 6 17 6 17 6 16 6 16 32 33 34 32 33 34 -24.7668 155.2221 -153.4728 26.516 90.0015 -90.0096 -154.3295 25.6768 -23.8413 156.1649 89.9971 -89.9967 -0.0012 -179.9895 -179.9847 0.0269 0.1246 -179.9986 -179.8921 -0.0153 -0.1563 179.8913 -179.8956 0.152 -179.9947 -0.4706 0.0168 179.5409 -179.9913 0.6115 -0.0028 -179.4 -179.9817 -0.3685 0.0121 179.6252 179.9906 0.5069 -0.0032 -179.4869 -0.0212 179.8692 -179.5589 0.3316 -0.0067 -179.8765 179.4105 -0.4592 -0.017 179.9166 -179.6395 0.2941 -0.0008 -179.899 179.4968 -0.4015 -179.9763 0.145 0.012 -179.8666 179.9904 -0.1418 0.0021 179.8698 -179.9394 0.013 0.128 -179.9196 179.9482 -0.0041 -0.155 179.8926 118.9096 -0.7981 -120.483 -60.9786 179.3137 59.6288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 11628 NPrTT= 59114 LenC2= 9777 LenP2D= 30844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00567 0.01032 0.01129 0.01534 0.01553 0.01588 0.01697 0.01746 0.01786 0.01992 0.02064 0.02125 0.02149 0.02152 0.02155 0.02157 0.02157 0.02160 0.02164 0.02181 0.02207 0.02241 0.02293 0.02305 0.02383 0.04190 0.06541 0.07381 0.09451 0.10257 0.12487 0.13302 0.13788 0.15449 0.15700 0.15959 0.15991 0.15996 0.15996 0.15999 0.16000 0.16006 0.16072 0.16109 0.16283 0.16903 0.18755 0.19237 0.21933 0.21994 0.22426 0.23015 0.23539 0.23998 0.24245 0.24402 0.24960 0.25001 0.25419 0.25746 0.28969 0.31485 0.34142 0.34580 0.34629 0.35113 0.35150 0.35161 0.35238 0.35295 0.35302 0.35355 0.35875 0.37900 0.39084 0.41933 0.42309 0.42483 0.42839 0.43238 0.44874 0.45083 0.45742 0.45760 0.46292 0.46443 0.46480 0.46490 0.46680 0.47173 0.48472 0.50018 0.55390 0.89582 0.92041 RFO step: Lambda=-4.23139294D-08. 1 2 0.00096109 0.00000082 0.00000074 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.09858 3.10219 3.57699 3.54856 2.39007 2.68692 2.64688 1.93197 2.62804 1.91979 1.91983 2.65106 2.65329 2.65678 2.65719 2.66567 2.06940 2.65870 2.06881 2.65719 2.06969 2.65689 2.06950 2.68951 2.69103 2.06161 2.07373 2.70061 2.07160 2.70063 2.07150 2.88533 2.08555 2.08531 2.08599 2.15649 1.85498 1.86650 1.84680 1.86265 1.85814 2.24694 2.01145 2.02479 2.11083 2.11054 2.06152 2.07427 2.06100 2.14629 2.06956 2.07144 2.14045 2.07747 2.09566 2.10964 2.05942 2.09719 2.12612 2.07038 2.09434 2.11807 2.07005 2.09680 2.11592 2.14387 2.04312 2.09611 2.08320 2.11654 2.08341 2.10346 2.08612 2.09357 2.10270 2.09102 2.08941 2.10306 2.09052 2.08955 2.10226 2.10165 2.07922 2.15617 2.12754 1.99948 1.89987 1.90046 1.99274 1.86972 1.89806 1.89919 -0.41868 2.66346 -2.73896 0.34319 1.56678 -1.63426 -2.68566 0.39432 -0.34659 2.73339 1.61996 -1.58326 -0.02551 3.13011 3.11337 -0.01420 -0.00528 3.13494 3.13905 -0.00392 0.00790 -3.12304 3.12267 -0.00827 3.10954 -0.00126 0.03047 -3.08033 -3.10788 0.00216 -0.02836 3.08168 3.10881 -0.00269 0.03141 -3.08008 -3.10973 0.00126 -0.03240 3.07859 -0.01039 3.14020 3.10016 -0.03244 0.00657 3.13865 -3.10292 0.02916 -0.00749 -3.13854 3.10358 -0.02747 0.00947 3.14038 -3.10117 0.02974 -3.13731 -0.00453 -0.01015 3.12262 3.14009 0.00805 0.01212 -3.11992 3.13812 -0.01399 -0.01401 3.11707 -3.13912 0.01298 0.01314 -3.11794 1.02864 -1.00416 -3.13030 -2.11161 2.13878 0.01264 -0.00002 0.00003 0.00004 0.00004 -0.00011 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00008 -0.00001 0.00008 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00007 0.00002 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 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0.00352 0.00365 -0.00007 -0.00002 0.00019 0.00016 -0.00007 -0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00002 -0.00004 -0.00007 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00008 0.00003 -0.00010 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00038 -0.00053 -0.00037 -0.00051 -0.00037 -0.00052 0.00002 -0.00006 0.00002 -0.00007 0.00001 -0.00008 -0.00074 -0.00031 -0.00074 -0.00031 0.00003 0.00011 0.00003 0.00011 0.00005 -0.00027 0.00029 -0.00004 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0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00024 -0.00031 0.00010 0.00013 -0.00039 0.00019 -0.00004 0.00005 -0.00081 -0.00089 -0.00079 -0.00087 -0.00078 -0.00085 0.00010 0.00006 0.00010 0.00006 0.00004 -0.00001 -0.00139 -0.00102 -0.00129 -0.00092 -0.00001 0.00014 -0.00011 0.00004 -0.00002 -0.00020 0.00024 0.00006 -0.00016 -0.00010 -0.00007 -0.00001 0.00015 0.00025 0.00007 0.00017 0.00011 -0.00007 0.00016 -0.00002 -0.00009 0.00003 -0.00014 -0.00002 -0.00003 -0.00017 -0.00009 -0.00023 0.00003 0.00007 -0.00006 -0.00002 -0.00012 -0.00015 0.00006 0.00003 0.00008 0.00014 -0.00005 0.00002 0.00051 0.00065 0.00013 0.00027 -0.00049 -0.00053 -0.00013 -0.00017 -0.00011 0.00006 -0.00008 0.00009 0.00013 -0.00004 0.00007 -0.00011 0.00360 0.00325 0.00335 0.00345 0.00310 0.00321 3.09854 3.10221 3.57721 3.54870 2.38993 2.68689 2.64701 1.93197 2.62804 1.91978 1.91982 2.65104 2.65327 2.65677 2.65718 2.66564 2.06940 2.65868 2.06881 2.65717 2.06969 2.65687 2.06950 2.68953 2.69103 2.06159 2.07372 2.70061 2.07159 2.70062 2.07149 2.88529 2.08559 2.08523 2.08601 2.15646 1.85505 1.86653 1.84676 1.86267 1.85807 2.24687 2.01155 2.02476 2.11082 2.11053 2.06154 2.07435 2.06093 2.14628 2.06955 2.07145 2.14044 2.07748 2.09573 2.10956 2.05943 2.09713 2.12617 2.07038 2.09433 2.11808 2.07005 2.09681 2.11591 2.14388 2.04313 2.09608 2.08321 2.11649 2.08345 2.10347 2.08608 2.09360 2.10271 2.09101 2.08942 2.10307 2.09051 2.08955 2.10227 2.10166 2.07920 2.15624 2.12779 1.99916 1.89997 1.90058 1.99235 1.86991 1.89802 1.89924 -0.41949 2.66258 -2.73975 0.34231 1.56601 -1.63511 -2.68555 0.39437 -0.34648 2.73344 1.62000 -1.58327 -0.02690 3.12909 3.11207 -0.01512 -0.00529 3.13508 3.13893 -0.00388 0.00788 -3.12324 3.12291 -0.00821 3.10938 -0.00136 0.03039 -3.08034 -3.10773 0.00241 -0.02829 3.08185 3.10892 -0.00276 0.03157 -3.08010 -3.10982 0.00129 -0.03254 3.07857 -0.01042 3.14003 3.10007 -0.03267 0.00660 3.13872 -3.10298 0.02914 -0.00761 -3.13869 3.10364 -0.02744 0.00955 3.14053 -3.10122 0.02976 -3.13679 -0.00389 -0.01002 3.12288 3.13960 0.00752 0.01199 -3.12009 3.13800 -0.01393 -0.01409 3.11716 -3.13899 0.01294 0.01321 -3.11805 1.03223 -1.00091 -3.12694 -2.10816 2.14188 0.01585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000012 0.005690 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.198590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 20 20 20 2 3 7 8 19 13 19 29 18 30 31 9 10 11 12 14 21 15 22 16 23 17 24 14 15 25 26 18 27 18 28 20 32 33 34 1.6397 1.6416 1.8929 1.8778 1.2648 1.4219 1.4007 1.0224 1.3907 1.0159 1.0159 1.4029 1.4041 1.4059 1.4061 1.4106 1.0951 1.4069 1.0948 1.4061 1.0952 1.406 1.0951 1.4232 1.424 1.091 1.0974 1.4291 1.0962 1.4291 1.0962 1.5268 1.1036 1.1035 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 13 13 19 18 18 30 1 1 9 1 1 11 7 7 14 7 7 15 8 8 16 8 8 17 5 5 14 9 9 13 10 10 13 11 11 18 12 12 18 6 6 16 4 4 5 19 19 19 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 7 8 7 8 8 19 29 29 30 31 31 9 10 10 11 12 12 14 21 21 15 22 22 16 23 23 17 24 24 14 15 15 13 25 25 13 26 26 18 27 27 18 28 28 16 17 17 5 20 20 32 33 34 33 34 34 123.5578 106.2825 106.9425 105.8139 106.7218 106.4638 128.7401 115.2476 116.0121 120.9415 120.925 118.1162 118.847 118.0865 122.9732 118.5771 118.6847 122.6386 119.0303 120.0725 120.8733 117.9963 120.1602 121.8179 118.6239 119.9968 121.3563 118.605 120.138 121.2331 122.8345 117.0622 120.0984 119.3583 121.269 119.3707 120.5194 119.5257 119.9526 120.4759 119.8069 119.7145 120.4966 119.7781 119.7225 120.4506 120.4158 119.1308 123.5393 121.8991 114.5615 108.8545 108.8881 114.1758 107.1268 108.7507 108.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 7 7 19 19 29 29 13 13 29 29 30 30 31 31 1 1 10 10 1 1 9 9 1 1 12 12 1 1 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 5 5 15 15 5 5 14 14 11 11 27 27 12 12 28 28 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 19 19 19 19 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 14 15 14 15 4 20 4 20 16 17 16 17 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 13 25 13 25 13 26 13 26 18 27 18 27 18 28 18 28 9 25 9 25 10 26 10 26 6 17 6 17 6 16 6 16 32 33 34 32 33 -23.9888 152.6051 -156.9308 19.6631 89.7701 -93.636 -153.8767 22.5926 -19.8579 156.6114 92.8166 -90.714 -1.4617 179.342 178.3827 -0.8136 -0.3026 179.619 179.854 -0.2244 0.4529 -178.9369 178.9158 -0.474 178.1635 -0.0722 1.7456 -176.4901 -178.0686 0.1237 -1.625 176.5674 178.1215 -0.1542 1.7999 -176.4758 -178.1744 0.0723 -1.8566 176.3902 -0.5952 179.9202 177.6259 -1.8588 0.3764 179.8313 -177.7843 1.6706 -0.4292 -179.8253 177.8221 -1.5741 0.5427 179.9307 -177.684 1.7039 -179.7543 -0.2598 -0.5817 178.9129 179.914 0.4614 0.6946 -178.758 179.8008 -0.8016 -0.8025 178.5951 -179.8586 0.7436 0.7531 -178.6447 58.9365 -57.5339 -179.3528 -120.9865 122.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.22639999999984 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456152 0.000000 1.457250 2.520180 0.000000 6.824099 6.969767 7.703048 0.000000 5.930974 6.523806 6.462804 2.357974 0.000000 5.946309 6.508284 6.568891 10.305068 9.639695 0.000000 1.772692 2.614713 2.569246 5.190491 4.158282 6.722400 0.000000 1.745898 2.569196 2.614676 7.532541 6.693022 4.200412 2.855566 0.000000 2.725618 2.945531 3.799447 4.128000 3.690731 7.211763 1.381689 3.630944 0.000000 2.725723 3.842084 2.889592 5.309177 3.691138 7.211781 1.381750 3.631117 2.416100 0.000000 2.725740 3.820636 2.973151 8.339052 7.197544 3.705264 3.649659 1.395028 4.643840 3.965944 0.000000 2.725895 2.917756 3.863587 7.641574 7.197403 3.705303 3.649812 1.394994 3.965966 4.644087 2.416125 0.000000 4.535589 5.168903 5.109961 2.979921 1.395386 8.546853 2.762896 5.352071 2.415795 2.416140 5.918961 5.918911 0.000000 4.023806 4.321623 4.924302 2.808087 2.416144 8.126135 2.392857 4.846702 1.394861 2.789889 5.699936 5.162606 1.394654 0.000000 4.023857 4.976045 4.261763 4.362397 2.416559 8.126364 2.392807 4.846925 2.789673 1.394931 5.162796 5.700184 1.394965 2.415937 0.000000 4.023963 4.950284 4.351097 9.164584 8.112552 2.429614 4.863145 2.416226 5.699926 5.162541 1.394864 2.789962 6.914335 6.681791 6.229894 0.000000 4.024023 4.291990 5.001887 8.535005 8.112551 2.429418 4.863296 2.416078 5.162727 5.700083 2.789667 1.394937 6.914397 6.229853 6.682069 2.415984 0.000000 4.535821 5.139750 5.198198 9.254431 8.533421 1.410488 5.368081 2.789924 5.918949 5.918896 2.415896 2.416182 7.361822 6.914343 6.914485 1.394801 1.394929 0.000000 6.841082 7.216571 7.539103 1.226416 1.389445 10.374646 5.100838 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74088 1.22760 0.97478 1.00617 1.13759 0.46658 1.80020 1.80001 1.80035 0.20816 0.20826 0.20698 0.75768 0.74787 0.75978 0.49702 0.42983 0.20792 1.13251 0.85911 0.95252 1.02576 1.25207 1.20222 0.96266 0.45381 0.45674 0.27429 1.13251 0.85911 0.95212 1.02517 1.25282 1.08318 1.08101 0.45236 0.36672 0.37053 1.13246 0.85923 0.97327 0.84326 1.28259 1.06632 1.05603 0.41912 0.38037 0.20671 1.15910 0.83112 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AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639698 0.000000 1.641608 2.891255 0.000000 7.068495 7.247225 8.059333 0.000000 6.101500 6.752258 6.705326 2.349273 0.000000 6.072370 6.723957 6.719170 10.581781 9.908042 0.000000 1.892862 2.830536 2.823363 5.299866 4.209611 6.886763 0.000000 1.877816 2.830080 2.827538 7.794955 6.909856 4.195139 3.020571 0.000000 2.848397 3.103341 4.083959 4.262063 3.768826 7.375415 1.402880 3.789058 0.000000 2.838454 4.068864 3.058080 5.389819 3.728244 7.432478 1.404062 3.818936 2.466476 0.000000 2.833452 4.078206 3.079156 8.603429 7.432929 3.730594 3.816792 1.405909 4.812705 4.172166 0.000000 2.835164 3.097343 4.087124 7.919192 7.426878 3.730343 3.796809 1.406126 4.109756 4.826928 2.467021 0.000000 4.681475 5.366859 5.354835 2.989755 1.421855 8.779715 2.789218 5.545542 2.446210 2.458084 6.139193 6.109007 0.000000 4.166758 4.484558 5.210941 2.902605 2.498343 8.324381 2.424567 5.024798 1.410611 2.852344 5.900611 5.329282 1.423226 0.000000 4.149056 5.190436 4.441738 4.389952 2.427325 8.370231 2.409436 5.038751 2.828968 1.406921 5.382835 5.892862 1.424033 2.467020 0.000000 4.144683 5.203188 4.462214 9.440910 8.372699 2.447621 5.037146 2.418231 5.877448 5.385271 1.406122 2.838598 7.153738 6.894775 6.473794 0.000000 4.145617 4.476831 5.208295 8.821527 8.366334 2.447203 5.021385 2.418047 5.317042 5.905836 2.838238 1.405966 7.126946 6.412276 6.902403 2.464373 0.000000 4.681693 5.382522 5.377972 9.548406 8.810256 1.390701 5.554293 2.804457 6.103442 6.155535 2.461269 2.461395 7.607622 7.130065 7.168990 1.429102 1.429110 0.000000 7.103339 7.531607 7.879031 1.264771 1.400668 10.702679 5.234153 7.866236 4.478236 4.990793 8.507432 8.190153 2.544822 3.071947 3.775287 9.379654 9.092131 9.657380 0.000000 8.509582 9.013070 9.160465 2.443730 2.463950 11.948230 6.621495 9.255379 5.971274 6.187974 9.790608 9.627520 3.846411 4.575358 4.851959 10.627232 10.476264 10.955615 1.526849 0.000000 2.951615 2.648364 4.415748 4.720540 4.675376 7.270387 2.169541 3.786297 1.095081 3.448092 5.016647 3.783679 3.447098 2.185031 3.923116 6.003373 5.019451 6.017552 5.178940 6.702633 0.000000 2.935781 4.380937 2.575140 6.434540 4.616999 7.371509 2.171279 3.839050 3.448263 1.094765 3.879992 5.057798 3.461249 3.946185 2.191356 5.128167 6.066875 6.109930 5.944813 7.038654 4.334553 0.000000 2.936490 4.395045 2.602900 8.776458 7.352734 4.629500 3.834998 2.171581 5.043661 3.871839 1.095233 3.449337 6.086835 6.059665 5.116902 2.186195 3.932562 3.462439 8.540222 9.753218 5.416249 3.313362 0.000000 2.941868 2.637398 4.414864 7.562397 7.344695 4.627685 3.802889 2.173204 3.799379 5.037545 3.450180 1.095131 6.036013 5.046696 6.027086 3.932818 2.184675 3.461577 7.978964 9.466087 3.206209 5.432426 4.337787 0.000000 5.033960 5.091270 6.192902 2.181689 2.740131 8.905532 3.424166 5.814962 2.185768 3.943101 6.779545 5.906693 2.176880 1.090957 3.450488 7.691855 6.934726 7.770310 2.775585 4.291362 2.539004 5.036886 7.034035 5.480931 0.000000 5.007365 6.161099 5.023055 4.896878 2.637753 8.980989 3.407607 5.835814 3.926254 2.169189 5.970382 6.785858 2.189190 3.460337 1.097372 7.016230 7.720479 7.833102 4.035178 4.807728 5.020202 2.525174 5.556394 7.014118 4.354526 0.000000 5.003757 6.174774 5.046386 10.192369 8.967254 2.688677 5.830843 3.415229 6.765727 5.968648 2.170568 3.934739 7.811319 7.706445 7.011002 1.096241 3.458381 2.190245 10.030742 11.197148 6.987116 5.565976 2.521136 5.028740 8.544955 7.412635 0.000000 5.005014 5.066728 6.184440 9.156068 8.956097 2.688113 5.806341 3.414901 5.886941 6.784688 3.934341 2.170075 7.767239 6.928725 7.700837 3.458392 1.096189 2.190297 9.549570 10.941523 5.440777 7.042191 5.028465 2.518430 7.306800 8.562946 4.365716 0.000000 6.564835 7.379515 6.952973 3.222441 1.022357 10.304605 4.706162 7.365640 4.521353 3.933566 7.725989 8.014993 2.075315 3.377974 2.529267 8.663198 8.920632 9.227108 2.064730 2.527763 5.504950 4.643511 7.521562 8.038320 3.743998 2.289031 9.153200 9.580622 0.000000 6.651948 7.452678 7.101918 11.211333 10.383597 1.015908 7.450638 4.797502 8.054235 7.842028 4.059546 4.558060 9.289564 8.963551 8.768829 2.661863 3.372968 2.102133 11.239804 12.424655 8.046698 7.669153 4.791707 5.522516 9.601745 9.278885 2.469158 3.701331 10.695401 0.000000 6.651770 7.110650 7.451872 10.848415 10.379621 1.015928 7.442602 4.796922 7.773476 8.102238 4.557890 4.058557 9.274594 8.706178 8.996616 3.373185 2.660927 2.101984 11.071152 12.333375 7.554621 8.138766 5.523764 4.788624 9.184502 9.665882 3.701864 2.467952 10.843680 1.742684 0.000000 9.078066 9.445822 9.723696 2.756510 3.188016 12.836051 7.215404 9.967842 6.490207 6.846732 10.584304 10.324365 4.497991 5.098980 5.543226 11.484459 11.244574 11.801591 2.153690 1.103628 7.146690 7.708404 10.537697 10.076783 4.701502 5.526855 12.095083 11.688296 3.297657 13.349730 13.204214 0.000000 9.102463 9.602570 9.850899 2.748502 3.197901 12.039686 7.227664 9.669152 6.510219 6.858803 10.187016 9.933464 4.509932 5.118798 5.553668 10.907091 10.669784 11.139897 2.154027 1.103496 7.179613 7.727870 10.227905 9.782064 4.728972 5.537316 11.464771 11.061369 3.310886 12.512475 12.366720 1.775664 0.000000 8.644758 9.314339 9.115995 3.367136 2.575044 12.090631 6.758656 9.397607 6.325358 6.102560 9.794941 9.907923 3.987458 4.993419 4.705079 10.643440 10.746332 11.099282 2.220420 1.103859 7.174841 6.826333 9.647444 9.850781 4.931407 4.413630 11.124165 11.297366 2.184455 12.489568 12.551439 1.794356 1.794974 0.000000 0.5501008 0.1335700 0.1233055 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= 223 225 226 226 226 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11628 NPrTT= 59114 LenC2= 9628 LenP2D= 30129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1273.07246647743 -1272.98739190252 0.085074574906 -1273.51775269962 -0.530360797097 -1273.53458103509 -0.016828335471 -1273.70840872943 -0.173827694336 -1273.72275435016 -0.014345620732 -1273.72494974027 -0.002195390107 -1273.72547900703 -0.000529266767 -1273.72550833641 -0.000029329377 -1273.72550959526 -0.000001258847 -1273.72565239786 -0.000142802607 -1273.72565253531 -0.000000137444 -1273.72565259538 -0.000000060067 -1273.72565282313 -0.000000227752 -1273.72565283147 -0.000000008346 -1273.72565283264 -0.000000001162 -1273.72565283268 -0.000000000045 -1273.72565283275 -0.000000000066 -1273.72565283271 0.000000000038 -1273.72565283 19 1.270754593440e+03 -6.237914723843e+03 2.069084429505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.19401472e-02 -2.92378154e+00 2.12796787e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 7 7 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 0.025345076 -0.098987108 0.029066159 -0.002767861 0.044740041 -0.176192432 -0.031679624 0.122664646 0.129423300 -0.017812012 -0.002382377 -0.048788362 -0.004027324 0.001471625 0.000399455 0.012526717 0.013152797 -0.001961561 0.011269464 -0.014624682 0.001670898 -0.022526672 -0.033286788 0.009475630 0.005706828 -0.005262754 -0.006101348 0.005401892 0.000080230 0.018325680 -0.001721587 -0.000044585 0.010709259 0.000273024 -0.005344681 -0.010326163 0.008370748 -0.004231604 -0.005504389 -0.014053897 0.001580293 -0.024752418 -0.003677926 0.004356016 0.011764727 0.004290381 0.010954210 0.014830638 0.007880242 0.003056484 -0.016544460 -0.030331518 -0.032214332 0.005075198 0.027381913 -0.003313992 0.042168712 0.006761411 -0.003027454 0.001535149 -0.004209053 0.002765004 -0.004957507 -0.005482179 0.005015365 0.001628362 0.002426565 0.006392259 0.002683809 0.003034092 0.004703836 -0.004628858 0.011632597 -0.004584867 0.001690422 0.003342783 -0.000139089 0.005895417 -0.003137754 -0.001502874 0.004814526 -0.002106036 -0.003751861 -0.004033563 0.003966484 -0.001188975 0.002209369 -0.002771276 -0.002168998 0.002225102 -0.002401400 -0.003122929 -0.001494657 0.005767306 0.004031299 0.005095888 0.001561002 -0.001146502 -0.002474716 0.001767595 -0.004637650 0.007072731 0.176192432 0.029712879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1273.80377981283 -1273.80414641870 -0.000366605869 -1273.80414068965 0.000005729047 -1273.80414688390 -0.000006194246 -1273.80432021262 -0.000173328719 -1273.80432006228 0.000000150336 -1273.80432045405 -0.000000391774 -1273.80432053735 -0.000000083300 -1273.80432060742 -0.000000070061 -1273.80432061009 -0.000000002677 -1273.80432061048 -0.000000000385 -1273.80432061051 -0.000000000032 -1273.80432061055 -0.000000000036 -1273.80432061 13 1.268506344640e+03 -6.127052977615e+03 2.015326593255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.277817 -18.751594 -18.743691 -18.743611 -14.061178 -14.027410 -10.024035 -9.976227 -9.972680 -9.947139 -9.939500 -9.932136 -9.931487 -9.928723 -9.926785 -9.926759 -9.919400 -9.919189 -9.918765 -9.918239 -7.869671 -5.889523 -5.887578 -5.886815 -0.966598 -0.948148 -0.880935 -0.860961 -0.857466 -0.797658 -0.785472 -0.721207 -0.700363 -0.696082 -0.695325 -0.676177 -0.630607 -0.591933 -0.578033 -0.577104 -0.548509 -0.531808 -0.506286 -0.496863 -0.491890 -0.475482 -0.446867 -0.434581 -0.422361 -0.419587 -0.412442 -0.410807 -0.408457 -0.395780 -0.392669 -0.384231 -0.372261 -0.371958 -0.364866 -0.361323 -0.359194 -0.354778 -0.331348 -0.326832 -0.321851 -0.296165 -0.286239 -0.247842 -0.243126 -0.234224 -0.223042 -0.221494 -0.220933 -0.218138 -0.214003 -0.193009 -0.077224 -0.059851 -0.055319 -0.050119 -0.044639 -0.023197 0.011645 0.021913 0.022595 0.033656 0.045899 0.080397 0.086525 0.089874 0.094534 0.099980 0.106687 0.117177 0.130493 0.136925 0.141432 0.147480 0.152370 0.154659 0.155480 0.166611 0.178262 0.182431 0.186141 0.206933 0.209814 0.216676 0.234993 0.246467 0.252306 0.256446 0.263019 0.267487 0.273462 0.277244 0.291800 0.292696 0.294797 0.313979 0.317052 0.322675 0.324883 0.329761 0.334482 0.337409 0.338955 0.354629 0.358167 0.366127 0.373217 0.379954 0.382629 0.386153 0.389447 0.394980 0.401398 0.411283 0.418664 0.421536 0.423014 0.428484 0.445424 0.450601 0.462203 0.468987 0.479334 0.485408 0.490390 0.497402 0.505458 0.507768 0.550902 0.580355 0.586846 0.598040 0.601319 0.608630 0.615422 0.616014 0.627078 0.643167 0.652309 0.661220 0.665165 0.705398 0.722794 0.725327 0.743273 0.759668 0.779475 0.786260 0.791321 0.799914 0.803705 0.812304 0.818486 0.835933 0.876952 0.884558 0.895208 0.904240 0.921250 0.929523 0.934882 0.945036 0.961844 0.982575 1.001301 1.024052 1.030063 1.037677 1.042554 1.054654 1.078600 1.099201 1.116962 1.131573 1.182180 1.191413 1.200027 1.205166 1.286925 1.326444 1.362396 1.373433 1.392406 1.451339 1.455196 1.465334 1.540858 1.668020 5.080080 5.132613 5.193501 7.480932 22.249595 22.286230 22.394473 22.515975 22.544686 22.557614 22.560196 22.596180 22.609430 22.630909 22.689825 22.700760 22.752159 22.772190 31.473736 31.475461 41.457556 41.465496 41.529260 191.740731 121.098040 29.117377 29.119250 29.119246 22.044705 22.046896 15.958880 15.957210 15.958136 15.953218 15.953399 15.954630 15.954694 15.954422 15.953805 15.956186 15.955097 15.955258 15.954323 15.955129 18.406382 17.468454 17.474645 17.476017 2.452008 2.566346 2.108785 1.850406 2.828409 1.597483 1.610747 1.782314 1.620115 1.858743 1.615938 1.622737 2.220245 1.584178 1.534779 1.491213 1.856829 1.635217 1.274488 1.216526 1.388701 1.701413 1.561440 2.097567 1.518696 1.118677 1.335259 1.463095 1.316620 1.212673 1.213072 1.453385 1.718723 1.876201 1.344463 1.674800 1.748758 1.618382 1.319425 1.410286 1.391418 1.321615 1.616443 1.155904 1.165257 2.171699 2.023652 2.231725 2.324186 2.107971 2.008994 1.569770 1.880859 1.364596 2.687752 1.433773 2.241535 2.095104 2.537536 2.365039 2.804859 1.390822 1.406406 1.406672 1.759665 1.190607 1.632194 1.335332 1.619785 1.477210 1.254378 1.397637 1.286684 1.372628 1.464587 1.386037 1.167632 1.486651 1.765940 1.494626 1.372236 1.230928 1.062742 1.142839 1.331974 1.425023 1.399420 1.287954 1.470613 1.375294 1.295150 1.420864 1.462877 1.454170 1.335316 1.543422 1.499355 1.720363 1.659599 1.775171 1.607966 1.820563 1.733445 1.787796 1.626173 1.866807 2.236289 1.949384 1.880454 2.127048 1.643819 2.398843 1.777716 2.109410 1.706642 2.132756 2.020862 2.353029 2.125587 2.116009 1.836000 1.686817 1.801088 2.308795 2.435040 2.678705 2.076643 2.254780 1.930389 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74101 1.22741 0.97764 1.00507 1.12048 0.65994 1.79792 1.79736 1.79654 0.20939 0.20922 0.20777 0.70950 0.70235 0.70844 0.50306 0.48486 0.27640 1.13286 0.85892 0.97771 1.01465 1.25565 1.19133 0.81556 0.50544 0.49174 0.29616 1.13285 0.85893 0.97714 1.01360 1.24456 1.07483 0.94462 0.50192 0.42627 0.37222 1.13252 0.85920 0.97362 0.86257 1.27233 1.07178 1.03458 0.42996 0.38985 0.22226 1.15917 0.83109 0.82659 0.74226 0.99791 1.12230 0.99483 0.18730 0.41294 0.17969 1.15902 0.83142 0.81114 0.75808 1.09387 1.06744 0.99544 0.38512 0.34919 0.23970 1.17444 0.81389 0.74421 0.57892 0.79813 0.83834 0.93500 0.02261 0.18819 -0.00073 1.17439 0.81396 0.73960 0.56995 0.83172 0.82213 0.93383 0.14555 0.06401 0.00772 1.17439 0.81400 0.75433 0.56107 0.89109 0.77264 0.94800 0.00489 0.15205 0.15968 1.17438 0.81405 0.75495 0.53924 0.89579 0.79111 0.92782 0.02909 0.18890 0.10202 1.17440 0.81406 0.75588 0.53615 0.82171 0.86129 0.92690 0.09586 0.10955 0.12060 1.17440 0.81406 0.75607 0.53603 0.82855 0.84030 0.94101 0.12417 0.04057 0.15820 1.17442 0.81410 0.76845 0.31296 0.80855 0.80699 0.94727 -0.06091 0.13721 -0.20691 1.17435 0.81406 0.75252 0.55863 0.90090 0.80013 0.92172 0.07681 0.21289 0.11388 1.17434 0.81410 0.74703 0.55771 0.89736 0.81628 0.91327 0.14762 0.22452 0.13859 1.17432 0.81417 0.74550 0.53719 0.86165 0.86404 0.90678 0.21126 0.16110 0.11702 1.17432 0.81417 0.74564 0.53793 0.85594 0.87501 0.90149 0.19188 0.20764 0.08956 1.17447 0.81413 0.77283 0.30843 0.79732 0.80974 0.94155 0.06418 0.02635 -0.22134 1.17459 0.81418 0.79555 0.24171 0.86745 0.75023 0.84869 0.09015 0.14684 0.04399 1.17419 0.81432 0.72648 0.71930 0.88671 0.93776 0.91446 0.17324 0.23700 0.19558 0.50711 0.21769 0.50666 0.21211 0.50767 0.21816 0.50786 0.21904 0.50310 0.17938 0.51423 0.25770 0.51381 0.25840 0.51370 0.25755 0.49664 0.19741 0.49437 0.19313 0.49426 0.19262 0.50292 0.23458 0.50310 0.23568 0.51105 0.27496 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 N 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 0.865644 -0.540015 -0.546936 -0.248672 -0.454085 -0.690403 -0.093000 -0.102868 -0.232132 -0.217360 -0.216403 -0.213356 0.497864 -0.325898 -0.430805 -0.393032 -0.393570 0.512359 0.226616 -0.779049 0.275196 0.281228 0.274168 0.273092 0.317516 0.228068 0.227796 0.228745 0.305958 0.312499 0.313123 0.262503 0.261219 0.213989 0.00000 2.77589584e-02 -3.00720068e+00 2.02129531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0706 -7.6435 5.1376 9.2100 -81.4381 -136.9584 -118.5441 27.5982 15.4128 1.2207 30.8754 -24.6449 -6.2305 27.5982 15.4128 1.2207 -8.6001 -115.8182 25.2738 -21.5888 -155.1420 119.0894 -9.5365 -28.7295 4.4511 -21.4365 -7267.5315 -1717.7155 -850.5831 661.1086 291.8679 297.7071 1.4414 -3.0777 32.7272 -1458.5191 -1559.6009 -460.9476 -116.4863 17.3361 128.7807 0 -1273.8043206 6.998E-9 2.3E-5 22.9551146,-18.322871,-4.6322436,20.5185774,11.4590594,0.907566 C01 [X(C14H14N2O3S1)] 0.027759 -3.0072007 2.0212953 @ -0.000002917 0.000043751 -0.000048565 0.000003610 -0.000004273 0.000020806 0.000000485 0.000013906 0.000023733 0.000012945 -0.000015599 0.000108822 -0.000001355 0.000022232 0.000064494 -0.000005720 0.000002594 -0.000002278 0.000031365 -0.000017612 -0.000003925 -0.000019069 -0.000030829 -0.000001544 0.000006380 -0.000003177 0.000020174 0.000021441 0.000004176 -0.000002976 -0.000011250 -0.000002137 -0.000000677 -0.000013310 -0.000001316 0.000005579 -0.000005141 -0.000037056 -0.000009320 -0.000001381 0.000017061 -0.000009531 0.000000498 -0.000002566 0.000000824 0.000009560 0.000008291 -0.000004967 0.000007125 0.000013949 0.000003915 -0.000010660 0.000003686 -0.000003456 0.000025331 0.000025350 -0.000140475 -0.000035617 -0.000038305 -0.000002315 0.000006236 -0.000003008 -0.000000988 -0.000005872 -0.000004848 -0.000000929 0.000002425 0.000001818 -0.000001700 0.000002636 0.000002328 0.000000271 -0.000012515 -0.000006861 0.000004461 -0.000009738 -0.000007662 -0.000003286 0.000001312 0.000005346 -0.000002097 0.000000818 0.000005315 0.000000032 0.000010212 -0.000002173 -0.000010344 0.000000638 0.000007218 -0.000001627 0.000000717 0.000007209 -0.000000736 -0.000001571 -0.000003706 -0.000004713 0.000008941 0.000002117 0.000006803 -0.000016561 -0.000005218 -0.000003465 276.22639999999984 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000011257 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25329.inp" -scrdir="/scratch/" chk=000011257-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011257 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000139 0.000024 0.004606 0.001511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.924881e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.4157159956 236 548 236 76 76 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 0 276.22639999999984 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639698 0.000000 1.641608 2.891255 0.000000 7.068495 7.247225 8.059333 0.000000 6.101500 6.752258 6.705326 2.349273 0.000000 6.072370 6.723957 6.719170 10.581782 9.908042 0.000000 1.892861 2.830536 2.823363 5.299866 4.209612 6.886764 0.000000 1.877816 2.830080 2.827538 7.794955 6.909856 4.195139 3.020571 0.000000 2.848396 3.103340 4.083958 4.262064 3.768826 7.375414 1.402880 3.789057 0.000000 2.838454 4.068864 3.058080 5.389819 3.728245 7.432478 1.404061 3.818935 2.466476 0.000000 2.833452 4.078207 3.079156 8.603430 7.432930 3.730594 3.816792 1.405909 4.812705 4.172167 0.000000 2.835165 3.097343 4.087124 7.919193 7.426879 3.730343 3.796810 1.406127 4.109756 4.826928 2.467021 0.000000 4.681474 5.366858 5.354835 2.989755 1.421856 8.779716 2.789217 5.545541 2.446210 2.458084 6.139194 6.109008 0.000000 4.166758 4.484558 5.210940 2.902605 2.498343 8.324381 2.424567 5.024797 1.410612 2.852344 5.900611 5.329283 1.423225 0.000000 4.149056 5.190436 4.441738 4.389952 2.427325 8.370231 2.409436 5.038751 2.828968 1.406922 5.382835 5.892863 1.424033 2.467020 0.000000 4.144682 5.203188 4.462215 9.440910 8.372699 2.447621 5.037146 2.418230 5.877447 5.385271 1.406122 2.838598 7.153738 6.894774 6.473794 0.000000 4.145616 4.476830 5.208295 8.821527 8.366334 2.447204 5.021385 2.418046 5.317041 5.905836 2.838239 1.405966 7.126945 6.412276 6.902403 2.464373 0.000000 4.681693 5.382522 5.377973 9.548407 8.810257 1.390701 5.554294 2.804457 6.103442 6.155535 2.461269 2.461395 7.607622 7.130065 7.168990 1.429102 1.429111 0.000000 7.103338 7.531606 7.879030 1.264772 1.400667 10.702679 5.234153 7.866235 4.478237 4.990793 8.507432 8.190153 2.544821 3.071947 3.775286 9.379654 9.092130 9.657380 0.000000 8.509582 9.013070 9.160465 2.443730 2.463950 11.948231 6.621495 9.255379 5.971274 6.187974 9.790609 9.627521 3.846411 4.575358 4.851959 10.627232 10.476264 10.955616 1.526850 0.000000 2.951615 2.648364 4.415748 4.720541 4.675377 7.270387 2.169542 3.786296 1.095082 3.448092 5.016647 3.783679 3.447098 2.185031 3.923116 6.003372 5.019450 6.017552 5.178941 6.702634 0.000000 2.935780 4.380936 2.575139 6.434540 4.617000 7.371509 2.171279 3.839049 3.448262 1.094764 3.879992 5.057798 3.461249 3.946184 2.191356 5.128166 6.066875 6.109930 5.944813 7.038654 4.334553 0.000000 2.936490 4.395045 2.602899 8.776458 7.352735 4.629501 3.834998 2.171581 5.043660 3.871838 1.095233 3.449337 6.086835 6.059665 5.116902 2.186196 3.932562 3.462439 8.540222 9.753218 5.416249 3.313361 0.000000 2.941867 2.637398 4.414864 7.562397 7.344695 4.627685 3.802890 2.173203 3.799379 5.037545 3.450180 1.095130 6.036013 5.046697 6.027086 3.932817 2.184674 3.461576 7.978964 9.466088 3.206209 5.432426 4.337787 0.000000 5.033960 5.091269 6.192902 2.181690 2.740131 8.905531 3.424165 5.814961 2.185769 3.943101 6.779545 5.906693 2.176880 1.090957 3.450488 7.691854 6.934725 7.770310 2.775586 4.291362 2.539004 5.036885 7.034034 5.480931 0.000000 5.007365 6.161099 5.023055 4.896879 2.637753 8.980989 3.407607 5.835813 3.926254 2.169189 5.970382 6.785858 2.189190 3.460336 1.097372 7.016229 7.720479 7.833102 4.035178 4.807728 5.020202 2.525174 5.556394 7.014117 4.354526 0.000000 5.003757 6.174774 5.046386 10.192370 8.967254 2.688677 5.830843 3.415229 6.765726 5.968647 2.170568 3.934739 7.811319 7.706444 7.011001 1.096242 3.458382 2.190246 10.030742 11.197148 6.987115 5.565975 2.521137 5.028740 8.544954 7.412634 0.000000 5.005014 5.066728 6.184440 9.156068 8.956097 2.688114 5.806342 3.414901 5.886940 6.784688 3.934342 2.170075 7.767239 6.928725 7.700837 3.458393 1.096189 2.190297 9.549570 10.941524 5.440777 7.042190 5.028465 2.518429 7.306800 8.562946 4.365716 0.000000 6.564835 7.379515 6.952973 3.222441 1.022357 10.304606 4.706162 7.365639 4.521354 3.933567 7.725989 8.014994 2.075316 3.377974 2.529267 8.663198 8.920632 9.227109 2.064729 2.527763 5.504950 4.643511 7.521562 8.038320 3.743998 2.289032 9.153200 9.580622 0.000000 6.651948 7.452678 7.101919 11.211333 10.383597 1.015908 7.450639 4.797502 8.054234 7.842028 4.059547 4.558060 9.289564 8.963551 8.768829 2.661863 3.372969 2.102133 11.239804 12.424656 8.046698 7.669153 4.791708 5.522515 9.601744 9.278885 2.469158 3.701332 10.695402 0.000000 6.651770 7.110650 7.451873 10.848416 10.379621 1.015929 7.442603 4.796923 7.773476 8.102239 4.557891 4.058557 9.274594 8.706178 8.996616 3.373185 2.660927 2.101984 11.071152 12.333376 7.554621 8.138766 5.523765 4.788624 9.184502 9.665882 3.701865 2.467953 10.843680 1.742684 0.000000 9.078065 9.445821 9.723695 2.756510 3.188015 12.836051 7.215404 9.967841 6.490208 6.846732 10.584305 10.324365 4.497991 5.098980 5.543225 11.484459 11.244573 11.801591 2.153690 1.103628 7.146690 7.708403 10.537696 10.076783 4.701502 5.526855 12.095082 11.688295 3.297657 13.349730 13.204214 0.000000 9.102463 9.602570 9.850899 2.748502 3.197900 12.039687 7.227664 9.669152 6.510220 6.858804 10.187017 9.933465 4.509932 5.118799 5.553669 10.907091 10.669784 11.139898 2.154027 1.103497 7.179613 7.727871 10.227906 9.782064 4.728973 5.537316 11.464771 11.061369 3.310886 12.512476 12.366721 1.775664 0.000000 8.644757 9.314338 9.115995 3.367135 2.575043 12.090631 6.758655 9.397606 6.325357 6.102560 9.794941 9.907923 3.987457 4.993418 4.705078 10.643440 10.746331 11.099282 2.220419 1.103858 7.174841 6.826333 9.647443 9.850781 4.931407 4.413630 11.124164 11.297365 2.184454 12.489568 12.551439 1.794356 1.794974 0.000000 C14H14N2O3S 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 0 276.22639999999984 AuxInfo=1/0/N:20,16,17,14,15,11,12,9,10,19,18,13,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s8;s5;s9s13;s10s13;s11;s12;s6s16s17;s4s5;s19;s9;s10;s11;s12;s14;s15;s16;s17;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5501008 0.1335700 0.1233055 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= 11628 NPrTT= 59114 LenC2= 9628 LenP2D= 30129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1273.11249854835 -1272.57707511112 0.535423437230 -1273.42606446089 -0.848989349767 -1273.19321458351 0.232849877375 -1273.74574221120 -0.552527627682 -1273.75741259635 -0.011670385151 -1273.79936642051 -0.041953824159 -1273.80332869807 -0.003962277565 -1273.80402696134 -0.000698263272 -1273.80414480871 -0.000117847365 -1273.80415013985 -0.000005331138 -1273.80430077946 -0.000150639610 -1273.80430091536 -0.000000135900 -1273.80430100641 -0.000000091058 -1273.80430112848 -0.000000122071 -1273.80430116917 -0.000000040688 -1273.80430117450 -0.000000005332 -1273.80430117460 -0.000000000092 -1273.80430117460 -0.000000000003 -1273.80430117459 0.000000000005 -1273.80430117 20 1.268506462409e+03 -6.127053197378e+03 2.015326717799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397908811. IVT= 190342 IEndB= 190342 NGot= 2818572288 MDV= 2427319386 LenX= 2427319386 LenY= 2427263249 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= 27966 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. 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= 27966 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= 1.22D-14 1.00D-09 XBig12= 5.30D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.05D+02 3.08D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D+00 2.13D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-03 4.36D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.21D-07 5.85D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.17D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.82D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.977 -10.269 163.632 4.885 11.520 184.593 434.904 -17.230 319.388 25.151 49.799 474.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2132.400S 2017-04-17T03:30:02.000+02:00 -88.27782 -18.75159 -18.74369 -18.74361 -14.06118 -14.02741 -10.02403 -9.97623 -9.97268 -9.94713 -9.93950 -9.93213 -9.93149 -9.92872 -9.92678 -9.92676 -9.91940 -9.91919 -9.91876 -9.91824 -7.86967 -5.88952 -5.88758 -5.88681 -0.96660 -0.94815 -0.88093 -0.86096 -0.85746 -0.79766 -0.78547 -0.72121 -0.70036 -0.69608 -0.69532 -0.67618 -0.63061 -0.59193 -0.57803 -0.57710 -0.54851 -0.53181 -0.50629 -0.49686 -0.49189 -0.47548 -0.44687 -0.43458 -0.42236 -0.41959 -0.41244 -0.41081 -0.40846 -0.39578 -0.39267 -0.38423 -0.37226 -0.37196 -0.36487 -0.36132 -0.35919 -0.35478 -0.33135 -0.32683 -0.32185 -0.29616 -0.28624 -0.24784 -0.24313 -0.23422 -0.22304 -0.22149 -0.22093 -0.21814 -0.21400 -0.19301 -0.07722 -0.05985 -0.05532 -0.05012 -0.04464 -0.02320 0.01165 0.02191 0.02260 0.03366 0.04590 0.08040 0.08653 0.08987 0.09453 0.09998 0.10669 0.11718 0.13049 0.13693 0.14144 0.14748 0.15238 0.15466 0.15548 0.16661 0.17826 0.18243 0.18614 0.20696 0.20982 0.21668 0.23500 0.24647 0.25231 0.25645 0.26303 0.26749 0.27349 0.27724 0.29181 0.29270 0.29480 0.31398 0.31705 0.32268 0.32489 0.32977 0.33448 0.33741 0.33896 0.35465 0.35817 0.36613 0.37322 0.37996 0.38263 0.38615 0.38946 0.39498 0.40141 0.41129 0.41867 0.42154 0.42302 0.42848 0.44543 0.45061 0.46220 0.46901 0.47934 0.48540 0.49039 0.49740 0.50546 0.50777 0.55089 0.58036 0.58685 0.59804 0.60133 0.60863 0.61542 0.61601 0.62708 0.64317 0.65230 0.66123 0.66517 0.70540 0.72279 0.72533 0.74328 0.75967 0.77948 0.78626 0.79132 0.79992 0.80371 0.81231 0.81848 0.83593 0.87696 0.88456 0.89521 0.90425 0.92125 0.92952 0.93488 0.94504 0.96185 0.98257 1.00130 1.02406 1.03006 1.03766 1.04255 1.05467 1.07860 1.09920 1.11697 1.13157 1.18218 1.19141 1.20003 1.20517 1.28693 1.32645 1.36239 1.37344 1.39241 1.45135 1.45521 1.46533 1.54086 1.66802 5.08008 5.13261 5.19351 7.48094 22.24960 22.28623 22.39448 22.51598 22.54469 22.55761 22.56020 22.59618 22.60943 22.63091 22.68983 22.70076 22.75216 22.77219 31.47374 31.47546 41.45756 41.46550 41.52926 191.74073 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 N 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 0.865650 -0.540026 -0.546942 -0.248685 -0.454085 -0.690417 -0.092970 -0.102869 -0.232131 -0.217366 -0.216414 -0.213339 0.497871 -0.325914 -0.430791 -0.393008 -0.393598 0.512374 0.226635 -0.779051 0.275184 0.281229 0.274171 0.273084 0.317508 0.228067 0.227795 0.228750 0.305957 0.312498 0.313122 0.262502 0.261219 0.213988 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 S O O O N N C C C C C C C C C C C C C C 0.865650 -0.540026 -0.546942 -0.248685 -0.148128 -0.064798 -0.092970 -0.102869 0.043053 0.063863 0.057757 0.059745 0.497871 -0.008406 -0.202724 -0.165212 -0.164848 0.512374 0.226635 -0.041342 0.00000 8.80639107e-02 3.00183208e+00 -2.02762405e+00 2.92977233e+02 -1.02693572e+01 1.63632038e+02 4.88523312e+00 1.15200817e+01 1.84593106e+02 -1.6464 -0.0018 -0.0009 0.0005 5.9096 7.6452 21.0352 28.5486 38.0783 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 20.9276 28.5215 38.0559 44.9650 67.2717 73.8638 95.9755 117.8176 138.3972 166.7326 183.4110 209.5491 226.7711 270.6190 293.7425 327.5450 329.3153 362.0460 376.2782 401.9722 412.4922 413.3774 413.6893 415.2653 422.6232 469.4851 520.1217 530.1470 548.5697 596.8925 606.0754 620.6905 624.2764 644.4368 675.6626 722.7618 733.3260 777.7848 809.2637 818.4931 823.4886 835.3874 837.9615 873.5159 917.7415 932.1067 952.4356 960.5341 964.4461 983.3001 989.4149 994.6572 997.9438 1020.5082 1040.4336 1052.1060 1058.3518 1118.3022 1129.4426 1178.5767 1183.5508 1214.4053 1262.3432 1292.9340 1297.1681 1318.7932 1370.6338 1390.1970 1398.7299 1403.9439 1430.2369 1448.3455 1469.2047 1476.4942 1490.2915 1502.4950 1588.7063 1597.8220 1602.5325 1614.2764 1630.0887 1646.8770 2996.9300 3098.9175 3100.2482 3119.2587 3130.8515 3132.9538 3154.4184 3157.2434 3159.9750 3161.1894 3196.6463 3533.7953 3564.0157 3703.1646 5.7990 4.1781 3.7985 1.2172 3.2675 4.5766 7.9091 5.0108 6.5114 5.4152 7.4515 7.0774 8.9839 6.9928 5.6855 6.4229 6.2229 4.4505 3.6709 1.0413 1.7743 2.4876 2.9630 3.1363 4.3906 7.1563 2.7854 2.7603 4.5701 3.1693 6.7956 6.9761 6.9284 1.2010 6.2049 3.0146 3.3734 13.3647 4.9336 1.2587 4.5944 1.5275 1.7033 1.4508 13.7879 6.5221 1.3675 1.3803 1.3600 4.7440 3.0934 1.9598 1.3390 1.4313 1.6381 2.4740 2.4543 1.2965 1.1953 1.1241 1.1208 3.4586 1.8651 1.3965 1.3083 2.6729 4.2445 1.2344 5.7138 4.7264 3.6725 1.0449 1.1286 2.2019 2.9279 2.2815 7.4105 6.6927 6.1670 4.7582 4.8296 1.2276 1.0363 1.1004 1.0982 1.0901 1.0888 1.0886 1.0912 1.0950 1.0958 1.0955 1.0950 1.0766 1.0452 1.1040 0.0015 0.0020 0.0032 0.0015 0.0087 0.0147 0.0429 0.0410 0.0735 0.0887 0.1477 0.1831 0.2722 0.3017 0.2890 0.4060 0.3976 0.3437 0.3062 0.0991 0.1779 0.2505 0.2988 0.3187 0.4620 0.9294 0.4440 0.4571 0.8103 0.6653 1.4707 1.5835 1.5909 0.2939 1.6690 0.9278 1.0688 4.7635 1.9037 0.4968 1.8357 0.6281 0.7047 0.6522 6.8421 3.3386 0.7309 0.7503 0.7453 2.7025 1.7842 1.1424 0.7857 0.8782 1.0448 1.6135 1.6197 0.9553 0.8984 0.9199 0.9250 3.0052 1.7510 1.3755 1.2971 2.7389 4.6980 1.4056 6.5863 5.4888 4.4262 1.2914 1.4353 2.8282 3.8314 3.0346 11.0201 10.0671 9.3312 7.3055 7.5610 1.9617 5.4840 6.2262 6.2188 6.2488 6.2879 6.2955 6.3972 6.4308 6.4468 6.4500 6.5927 7.9208 7.8218 8.9200 1.4442 4.7859 1.7185 1.2405 0.1883 6.0040 2.3273 1.2211 1.2819 2.7770 4.0120 5.3316 9.5664 2.3653 16.0722 4.2179 3.0046 10.5594 1.6925 0.3326 149.2901 44.4650 16.5850 18.2833 91.3133 100.9462 28.8028 72.8930 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