Gaussian 09 GINC-KIMIK2073 CBGUSER 000287562 EM64L-G09RevD.01 15-Apr-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 380.31099999999975 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,11,12,15,16,13,14,17,18,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:38SSO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s9;s10s11;s1;s2;s13;s14;s7s9s15;s8s10s16;s13;s14;s15;s16;s19;s20;s21s23;s22s24;s11;s11;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8912.inp" -scrdir="/scratch/" chk=000287562.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 000287562 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 9 13 5 6 10 14 17 18 11 17 12 18 12 27 28 29 30 15 19 16 20 17 21 18 22 23 31 24 32 25 33 26 34 25 35 26 36 37 38 1.4397 1.4376 1.7521 1.7332 1.4332 1.4417 1.7524 1.7386 1.2085 1.2082 1.4751 1.4175 1.4778 1.4151 1.546 1.1207 1.1148 1.1177 1.1198 1.4135 1.3806 1.4126 1.3799 1.5123 1.3846 1.5105 1.3843 1.4112 1.0918 1.4121 1.0919 1.4104 1.0918 1.411 1.0925 1.3922 1.0904 1.3917 1.0907 1.0915 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 9 9 9 12 12 27 10 10 10 11 11 29 1 1 15 2 2 16 13 13 17 14 14 18 7 7 9 8 8 10 13 13 23 14 14 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 9 13 9 13 13 6 10 14 10 14 14 11 17 17 12 18 18 12 27 28 27 28 28 11 29 30 29 30 30 15 19 19 16 20 20 17 21 21 18 22 22 9 15 15 10 16 16 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 118.0254 107.9454 114.4518 108.8484 111.5238 92.8667 119.1991 109.4828 111.5361 108.9653 111.8022 92.5495 122.8256 114.1912 121.929 124.2425 114.3408 120.973 112.3556 109.334 108.8882 109.9442 109.8146 106.3166 112.0446 108.9103 109.1068 108.6512 111.2753 106.6823 110.9327 128.4184 120.6488 111.0915 128.2684 120.6399 114.3469 121.0204 124.6213 114.1675 121.093 124.738 124.8239 127.5149 107.6201 124.9507 127.2196 107.8229 118.6997 121.5254 119.7748 118.6807 121.5608 119.7585 118.3197 120.6407 121.0376 118.292 120.7126 120.9951 120.5695 119.3004 120.1296 120.597 119.283 120.12 120.7417 119.1978 120.0601 120.6973 119.1822 120.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 4 4 13 13 3 3 4 4 9 9 5 5 6 6 14 14 5 5 6 6 10 10 1 1 1 17 17 17 1 1 11 11 2 2 2 18 18 18 2 2 12 12 9 9 9 27 27 27 28 28 28 1 1 19 19 1 1 15 15 2 2 20 20 2 2 16 16 13 13 21 21 13 13 17 17 14 14 22 22 14 14 18 18 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 19 19 35 35 20 20 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 17 11 17 11 17 15 19 15 19 15 19 12 18 12 18 12 18 16 20 16 20 16 20 12 27 28 12 27 28 7 15 7 15 11 29 30 11 29 30 8 16 8 16 10 29 30 10 29 30 10 29 30 17 21 17 21 23 31 23 31 18 22 18 22 24 32 24 32 7 9 7 9 25 33 25 33 8 10 8 10 26 34 26 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 38 -52.7841 115.6652 76.4458 -115.1048 -169.647 -1.1977 -111.3351 68.8156 111.4267 -68.4226 -0.1328 -179.9821 -72.266 115.3384 59.7051 -112.6905 173.8102 1.4147 -112.6285 67.2045 111.0915 -69.0754 -0.5125 179.3205 71.212 -166.433 -50.6651 -96.3602 25.9949 141.7628 179.8487 2.0343 -11.5863 170.5992 -100.9153 138.8572 22.7656 71.0009 -49.2266 -165.3182 179.0912 -1.7964 6.4215 -174.4661 75.3609 -164.2609 -47.0951 -46.6482 73.7301 -169.1042 -163.2907 -42.9125 74.2532 1.3548 -179.8147 -178.7824 0.048 179.6965 -0.3813 -0.1398 179.7823 -0.4341 179.9884 179.7182 0.1408 -179.916 0.0807 -0.097 179.8997 -179.8988 -2.1608 1.3191 179.0572 0.0491 -179.4508 178.7543 -0.7456 -179.4982 1.4154 0.0615 -179.0249 -0.0782 179.7354 -179.609 0.2046 0.137 179.8896 -179.7866 -0.034 -0.0036 -179.9423 179.9996 0.0609 -0.0517 -179.837 179.4461 -0.3392 -0.0229 179.9142 -179.836 0.1012 -0.0414 179.742 -179.792 -0.0085 0.0645 -179.8721 -179.9974 0.0661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 15119 LenP2D= 46467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.65D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00701 0.00855 0.00868 0.00951 0.01046 0.01088 0.01321 0.01518 0.01600 0.01628 0.01774 0.01790 0.02016 0.02021 0.02052 0.02073 0.02077 0.02079 0.02123 0.02127 0.02144 0.02177 0.02184 0.02205 0.02218 0.03607 0.04130 0.05156 0.05377 0.05821 0.07593 0.09316 0.09469 0.09622 0.09964 0.10453 0.10776 0.11191 0.12616 0.12824 0.12907 0.13730 0.14148 0.15772 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16052 0.20518 0.22000 0.22009 0.22119 0.22615 0.23002 0.24529 0.24931 0.24985 0.24990 0.25002 0.25181 0.25431 0.25583 0.26288 0.27872 0.29142 0.29676 0.30671 0.31382 0.31502 0.31620 0.31832 0.32019 0.32338 0.34362 0.34523 0.34588 0.34600 0.34605 0.34618 0.34652 0.34735 0.34786 0.35667 0.38471 0.38593 0.38946 0.41214 0.41289 0.41641 0.42254 0.43516 0.44881 0.45943 0.46049 0.46780 0.47170 0.48432 0.48845 0.52780 0.91777 1.00132 1.00835 1.01378 1.03147 RFO step: Lambda=-2.25953448D-06. 1 2 3 0.00208154 0.00000398 0.00000000 0.00000241 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.06738 3.06358 3.57579 3.56058 3.05873 3.06927 3.59286 3.56318 2.38642 2.38817 2.76461 2.63528 2.76943 2.63196 2.93408 2.08704 2.09086 2.09072 2.08680 2.65317 2.63839 2.65412 2.63932 2.83595 2.66231 2.83238 2.66393 2.68095 2.06671 2.68144 2.06681 2.67180 2.06830 2.67215 2.06839 2.67737 2.06864 2.67788 2.06859 2.06868 2.06852 2.05285 1.91223 2.00916 1.91567 1.96315 1.54109 2.06474 1.92538 1.97825 1.93458 1.95469 1.53582 2.07396 1.98989 2.21351 2.12493 1.98616 2.17151 1.96702 1.87831 1.90440 1.91797 1.90678 1.88762 1.94954 1.88763 1.90204 1.90216 1.92944 1.89171 1.92028 2.18592 2.17692 1.92766 2.18098 2.17452 2.04564 2.06528 2.17218 2.03923 2.06760 2.17636 2.16499 2.19070 1.92733 2.15146 2.19578 1.93576 2.02917 2.13492 2.11909 2.02995 2.13415 2.11909 2.07640 2.07431 2.13246 2.07511 2.07526 2.13281 2.10652 2.08307 2.09360 2.10723 2.08319 2.09276 2.11208 2.08724 2.08387 2.11195 2.08679 2.08445 -1.02237 2.01141 1.25658 -1.99282 -3.04888 -0.01510 -1.93951 1.21414 1.92768 -1.20185 -0.00469 -3.13422 -1.16862 2.00825 1.15256 -1.95376 3.12147 0.01515 -1.95688 1.19203 1.93536 -1.19892 -0.01428 3.13462 1.42019 -2.74554 -0.70123 -1.59829 0.51916 2.56346 -3.13071 0.02936 -0.10716 3.05291 -1.83660 2.35338 0.30031 1.26587 -0.82734 -2.88041 -3.13373 -0.01178 0.04422 -3.11701 1.13537 -3.06317 -0.98577 -0.95937 1.12528 -3.08050 -3.02774 -0.94310 1.13431 0.02292 -3.13122 -3.13066 -0.00160 3.13005 -0.01597 0.00224 3.13941 0.01137 -3.13035 -3.13750 0.00397 3.13151 -0.00987 -0.00176 3.14004 3.12571 -0.03470 -0.00250 3.12028 0.00083 -3.13567 3.12889 -0.00761 3.12150 0.00015 -0.01996 -3.14131 -0.00266 3.13717 3.13879 -0.00457 -0.00216 3.13752 -3.13937 0.00031 -0.00166 3.14059 3.13973 -0.00121 -0.00087 -3.13955 3.13546 -0.00323 -0.00057 3.14086 -3.14033 0.00110 0.00158 3.14027 -3.13809 0.00060 0.00282 -3.13861 -3.13943 0.00232 -0.00034 -0.00010 0.00021 -0.00017 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0.00403 0.00342 0.00465 0.00372 0.00310 0.00036 -0.00081 0.00142 0.00025 0.00092 0.00106 -0.00029 -0.00015 -0.00026 0.00081 -0.00115 -0.00007 -0.00102 -0.00059 0.00000 0.00042 -0.00119 -0.00169 0.00005 -0.00045 0.00004 0.00006 -0.00122 -0.00120 0.00225 0.00026 0.00110 -0.00089 0.00000 -0.00006 0.00116 0.00110 0.00005 0.00010 -0.00009 -0.00004 0.00016 0.00036 -0.00027 -0.00007 -0.00027 0.00001 -0.00028 -0.00001 0.00015 0.00002 0.00022 0.00009 0.00022 -0.00006 0.00017 -0.00011 -0.00024 -0.00011 -0.00044 -0.00031 3.06644 3.06302 3.57709 3.55995 3.05812 3.06854 3.59373 3.56243 2.38693 2.38873 2.76389 2.63461 2.76958 2.63147 2.93313 2.08748 2.09073 2.09060 2.08705 2.65327 2.63846 2.65422 2.63939 2.83588 2.66207 2.83246 2.66366 2.68082 2.06675 2.68128 2.06686 2.67185 2.06829 2.67224 2.06838 2.67733 2.06863 2.67780 2.06857 2.06865 2.06848 2.05311 1.91276 2.00816 1.91537 1.96371 1.54099 2.06496 1.92460 1.97871 1.93543 1.95385 1.53588 2.07507 1.98956 2.21256 2.12505 1.98582 2.17168 1.96630 1.87764 1.90545 1.91723 1.90772 1.88778 1.94907 1.88776 1.90314 1.90093 1.93008 1.89152 1.92049 2.18645 2.17620 1.92782 2.18151 2.17382 2.04552 2.06581 2.17176 2.03906 2.06803 2.17609 2.16477 2.19063 1.92761 2.15143 2.19557 1.93604 2.02953 2.13488 2.11877 2.03036 2.13410 2.11872 2.07635 2.07437 2.13245 2.07515 2.07528 2.13275 2.10662 2.08279 2.09377 2.10728 2.08294 2.09296 2.11186 2.08721 2.08412 2.11171 2.08678 2.08469 -1.02349 2.00865 1.25598 -1.99507 -3.04896 -0.01682 -1.93920 1.21340 1.92808 -1.20250 -0.00398 -3.13457 -1.16963 2.00866 1.15189 -1.95300 3.12003 0.01514 -1.95595 1.19385 1.93635 -1.19703 -0.01413 3.13567 1.41814 -2.74943 -0.70474 -1.59854 0.51707 2.56177 -3.12901 0.03155 -0.10710 3.05346 -1.83819 2.35351 0.29998 1.26269 -0.82880 -2.88233 -3.13579 -0.01190 0.04364 -3.11566 1.13850 -3.06097 -0.98418 -0.95441 1.12931 -3.07709 -3.02309 -0.93938 1.13741 0.02328 -3.13202 -3.12924 -0.00136 3.13097 -0.01491 0.00195 3.13926 0.01111 -3.12953 -3.13864 0.00390 3.13049 -0.01047 -0.00176 3.14047 3.12452 -0.03638 -0.00245 3.11984 0.00087 -3.13561 3.12767 -0.00881 3.12375 0.00041 -0.01886 3.14099 -0.00266 3.13710 3.13996 -0.00346 -0.00211 3.13762 -3.13946 0.00027 -0.00150 3.14095 3.13946 -0.00128 -0.00113 -3.13954 3.13517 -0.00323 -0.00042 3.14088 -3.14012 0.00118 0.00180 3.14021 -3.13792 0.00049 0.00258 -3.13872 -3.13987 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000069 0.009863 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.256462e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 9 13 5 6 10 14 17 18 11 17 12 18 12 27 28 29 30 15 19 16 20 17 21 18 22 23 31 24 32 25 33 26 34 25 35 26 36 37 38 1.6232 1.6212 1.8922 1.8842 1.6186 1.6242 1.9013 1.8856 1.2628 1.2638 1.463 1.3945 1.4655 1.3928 1.5526 1.1044 1.1064 1.1064 1.1043 1.404 1.3962 1.4045 1.3967 1.5007 1.4088 1.4988 1.4097 1.4187 1.0937 1.419 1.0937 1.4139 1.0945 1.414 1.0945 1.4168 1.0947 1.4171 1.0946 1.0947 1.0946 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 9 9 9 12 12 27 10 10 10 11 11 29 1 1 15 2 2 16 13 13 17 14 14 18 7 7 9 8 8 10 13 13 23 14 14 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 9 13 9 13 13 6 10 14 10 14 14 11 17 17 12 18 18 12 27 28 27 28 28 11 29 30 29 30 30 15 19 19 16 20 20 17 21 21 18 22 22 9 15 15 10 16 16 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 117.6197 109.5625 115.1164 109.76 112.48 88.298 118.3008 110.3164 113.3453 110.8434 111.9953 87.9962 118.8293 114.0123 126.825 121.7496 113.7984 124.4184 112.7019 107.619 109.1142 109.8917 109.2506 108.1525 111.7003 108.1532 108.9786 108.986 110.5486 108.3868 110.024 125.244 124.7282 110.4466 124.9609 124.591 117.2067 118.3321 124.457 116.8391 118.4646 124.6963 124.0451 125.5179 110.4277 123.2698 125.8089 110.9107 116.2627 122.3219 121.4148 116.3073 122.2776 121.4151 118.9689 118.8495 122.1809 118.8952 118.9039 122.2008 120.6947 119.351 119.9542 120.7356 119.3579 119.9065 121.0132 119.5898 119.3967 121.0057 119.5644 119.4299 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 4 4 13 13 3 3 4 4 9 9 5 5 6 6 14 14 5 5 6 6 10 10 1 1 1 17 17 17 1 1 11 11 2 2 2 18 18 18 2 2 12 12 9 9 9 27 27 27 28 28 28 1 1 19 19 1 1 15 15 2 2 20 20 2 2 16 16 13 13 21 21 13 13 17 17 14 14 22 22 14 14 18 18 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 19 19 35 35 20 20 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 17 11 17 11 17 15 19 15 19 15 19 12 18 12 18 12 18 16 20 16 20 16 20 12 27 28 12 27 28 7 15 7 15 11 29 30 11 29 30 8 16 8 16 10 29 30 10 29 30 10 29 30 17 21 17 21 23 31 23 31 18 22 18 22 24 32 24 32 7 9 7 9 25 33 25 33 8 10 8 10 26 34 26 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 -58.5775 115.2451 71.997 -114.1804 -174.6878 -0.8652 -111.1255 69.5653 110.4481 -68.8611 -0.2686 -179.5778 -66.9568 115.0644 66.0366 -111.9422 178.847 0.8681 -112.1208 68.298 110.8881 -68.6931 -0.8182 179.6007 81.371 -157.308 -40.1777 -91.5755 29.7454 146.8757 -179.3764 1.6823 -6.1397 174.919 -105.2293 134.8387 17.2063 72.5289 -47.4032 -165.0356 -179.5497 -0.6749 2.5337 -178.5914 65.0519 -175.5067 -56.4803 -54.9677 64.4737 -176.4999 -173.4767 -54.0354 64.991 1.3131 -179.4054 -179.3734 -0.0919 179.3385 -0.9149 0.1282 179.8748 0.6517 -179.3556 -179.7653 0.2274 179.4224 -0.5657 -0.1009 179.9111 179.0899 -1.9879 -0.1431 178.7791 0.0473 -179.6609 179.2723 -0.4359 178.8486 0.0086 -1.1436 180.0164 -0.1524 179.7463 179.8397 -0.2616 -0.1236 179.7666 -179.8727 0.0175 -0.095 179.9424 179.8932 -0.0694 -0.0496 -179.883 179.6485 -0.1849 -0.0326 179.958 -179.9278 0.0628 0.0904 179.9241 -179.7992 0.0345 0.1614 -179.8293 -179.8762 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.31099999999975 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0.000000 8.334586 4.193332 8.227414 9.796376 4.945796 4.913371 5.719802 5.213258 7.051213 4.918749 7.094581 6.383746 7.992713 2.391805 7.022924 2.825256 6.396025 4.319731 8.885295 1.418957 7.024381 2.464148 8.867766 0.000000 4.632350 6.074450 5.562928 5.491008 7.253518 4.512020 4.438786 8.072110 4.797543 6.693672 6.230802 6.920696 2.759924 6.767855 2.431723 7.324061 3.844708 7.310481 2.464167 7.117888 1.413856 8.183532 1.416803 7.999915 0.000000 8.519813 4.637109 8.554015 9.857913 5.526732 5.486873 5.526835 4.447513 7.008562 4.801307 6.846695 6.226488 8.326986 2.762383 7.260733 2.431703 6.393446 3.844765 9.363425 2.465127 7.350869 1.414043 9.414521 1.417073 8.484970 0.000000 3.797118 4.317324 4.502479 4.333752 5.445013 4.493818 2.655587 2.734428 2.082819 2.722403 1.104416 2.190279 4.674908 4.907174 4.125220 4.243093 2.692015 2.942310 6.066474 6.233635 5.245693 5.190270 6.864184 6.899084 6.517948 6.454968 0.000000 2.947499 4.824154 3.488789 3.123980 5.581793 4.884353 3.924755 4.107879 2.103465 3.437987 1.106436 2.183507 4.436546 5.942002 4.442301 5.535671 3.372724 4.180553 5.718926 7.290656 5.785845 6.665206 6.806721 8.170520 6.830787 7.898751 1.790345 0.000000 4.502739 3.743783 4.269765 5.244391 4.135665 4.618652 4.575359 2.756090 3.444952 2.093345 2.180014 1.106361 5.823618 4.636679 5.632159 4.135193 4.400785 2.745358 7.116829 6.015587 6.857337 5.271235 8.111799 6.832758 7.997131 6.519046 2.544249 2.467486 0.000000 3.233182 2.908624 2.614809 4.291164 3.164217 3.423674 4.387112 3.957754 2.761113 2.102336 2.198587 1.104286 4.559526 4.426932 4.660133 4.462860 3.799019 3.398633 5.718122 5.705512 5.932722 5.818804 6.787345 6.809678 6.874424 6.853502 3.107316 2.561311 1.792827 0.000000 3.129220 6.389268 3.648294 3.599278 7.011545 4.981113 5.846903 8.718604 4.610242 6.889410 5.913025 6.499424 2.185912 7.847542 3.471472 8.449456 4.664875 7.989233 1.093653 8.512848 3.963092 9.662856 2.196869 9.719763 3.461846 10.233284 6.675736 6.052431 7.497720 5.996263 0.000000 7.306525 3.123481 6.945327 8.890206 3.589861 3.579968 5.654271 5.845271 6.461007 4.609988 6.759727 5.945812 6.886058 2.185947 6.198695 3.471020 5.909667 4.658832 7.578430 1.093710 6.248612 3.964366 7.602454 2.197153 6.978979 3.462716 6.901857 7.789889 6.604505 6.023241 8.288457 0.000000 4.863620 5.259359 5.892143 5.836550 6.734717 4.018469 2.772458 6.466539 4.139188 5.567746 5.343922 6.053472 3.404790 5.457617 2.161193 5.734365 2.799949 5.816504 3.963754 5.862303 1.094497 6.384618 3.466621 6.495141 2.201193 6.730733 5.296374 6.150643 7.044521 6.340403 5.057289 6.017378 0.000000 8.033759 4.873606 8.234226 9.130377 5.882104 5.841663 4.925021 2.786798 6.294440 4.144966 5.776179 5.317071 8.180383 3.407526 7.112190 2.162599 5.902034 2.805336 9.413334 3.965015 7.472943 1.094546 9.670757 3.467135 8.792068 2.201611 5.145503 6.715239 5.353286 6.197569 10.261626 5.058619 6.883515 0.000000 5.090496 7.286020 5.773063 5.701095 8.137409 5.673908 6.290386 9.724283 5.973348 8.055498 7.423433 8.051341 3.389391 8.322752 3.920868 9.028260 5.417501 8.916151 2.175656 8.661918 3.451451 10.029471 1.094677 9.704451 2.180468 10.330990 7.943652 7.810548 9.130037 7.736907 2.525397 8.337597 4.370120 10.694558 0.000000 9.231395 5.089286 9.099793 10.723942 5.717826 5.686413 6.627911 6.295116 8.021519 5.974837 8.143498 7.436669 8.759241 3.390484 7.791144 3.919844 7.295270 5.414195 9.549024 2.175938 7.646935 3.451416 9.412951 1.094649 8.511162 2.180175 7.960998 9.224851 7.904085 7.809722 10.387498 2.525787 7.082476 4.370252 10.176958 0.000000 5.726019 6.828527 6.629258 6.554021 8.025012 5.285865 5.146218 8.815745 5.802526 7.537071 7.209885 7.881256 3.854580 7.321098 3.424102 7.907329 4.741429 8.045273 3.449404 7.499300 2.173908 8.639363 2.174466 8.268955 1.094700 8.798171 7.414736 7.851237 8.953712 7.875107 4.360286 7.314196 2.537459 9.262811 2.500726 8.664417 0.000000 9.527614 5.730779 9.619418 10.825623 6.592794 6.548541 6.333488 5.157389 7.957569 5.806529 7.762750 7.200616 9.294266 3.856950 8.168049 3.424131 7.292842 4.742666 10.325379 3.450356 8.171061 2.173727 10.308391 2.174996 9.303668 1.094611 7.276471 8.800179 7.425121 7.880289 11.225999 4.361152 7.460524 2.537528 11.213452 2.500701 9.539877 0.000000 0.3152816 0.1369551 0.1215017 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= 287 287 287 287 287 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 15027 LenP2D= 45917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.47D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1970.72252042667 -1970.00446785027 0.718052576400 -1971.41988811832 -1.415420268055 -1971.51129976643 -0.091411648103 -1971.74613515701 -0.234835390579 -1971.79336095182 -0.047225794817 -1971.79756927983 -0.004208328010 -1971.79846159053 -0.000892310693 -1971.79860015092 -0.000138560398 -1971.79860573342 -0.000005582498 -1971.79884825720 -0.000242523773 -1971.79885420973 -0.000005952536 -1971.79884973743 0.000004472296 -1971.79885523554 -0.000005498104 -1971.79885540135 -0.000000165814 -1971.79885540724 -0.000000005887 -1971.79885540771 -0.000000000469 -1971.79885540779 -0.000000000085 -1971.79885540774 0.000000000050 -1971.79885541 19 1.967723693896e+03 -1.036334144869e+04 3.560953087586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 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. 8.95988435e-01 -2.53807526e+00 -1.67045235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 8 8 7 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 0.048931945 -0.103724504 -0.054483225 0.074836473 0.021719577 -0.100904186 0.070400298 0.068080755 0.172495177 -0.143757528 0.107683129 -0.089110053 0.032972703 0.076367718 0.187941246 -0.161732742 -0.104706129 -0.027018577 0.050244292 -0.022921279 -0.042544330 0.012396850 0.045633036 -0.054453169 0.040291749 -0.015722617 -0.031167930 0.004171658 0.032992803 -0.037161976 -0.006204984 0.005905381 -0.005528829 0.001551029 0.007409642 0.011586881 0.005369231 -0.058358636 -0.011979272 0.044408253 -0.009100896 -0.035835734 0.008531923 0.016418779 -0.003059465 -0.013856517 0.011307936 0.002966247 -0.053730278 0.022098665 0.041402771 -0.011206622 -0.046763140 0.056551137 -0.014297134 0.003977334 0.011447007 -0.001300669 -0.013372021 0.013644316 -0.000663979 -0.011695711 -0.001679340 0.010953857 -0.003664837 -0.007301396 -0.008721143 0.003983377 0.007967546 -0.002620471 -0.008310981 0.009808789 0.007052367 -0.011631299 -0.008008065 0.009170332 0.004658369 -0.012842090 -0.007854924 -0.001480285 0.008585339 0.002469871 -0.003324181 0.002987495 -0.000125123 -0.008341754 0.000593456 0.004371484 -0.001966391 -0.008384256 -0.001511975 0.001375330 0.001466451 -0.000985484 -0.001094061 0.001953842 0.001928204 0.000987624 -0.001475526 -0.001129829 0.002003626 -0.000675424 -0.002108668 -0.000915094 0.001565827 0.000840036 -0.002110768 0.001062600 -0.000731927 -0.002295455 0.000144668 0.001647439 -0.001103039 -0.000557951 0.187941246 0.044737718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1971.95165693523 -1971.95192723846 -0.000270303235 -1971.95185844261 0.000068795853 -1971.95193005222 -0.000071609609 -1971.95193281078 -0.000002758557 -1971.95225308032 -0.000320269542 -1971.95225605319 -0.000002972873 -1971.95225034258 0.000005710610 -1971.95225814086 -0.000007798280 -1971.95225884262 -0.000000701755 -1971.95225889385 -0.000000051238 -1971.95225889591 -0.000000002051 -1971.95225889657 -0.000000000662 -1971.95225889669 -0.000000000122 -1971.95225889673 -0.000000000044 -1971.95225889664 0.000000000092 -1971.95225890 16 1.964451062525e+03 -1.019946993576e+04 3.481852983997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.328586 -88.324064 -18.793494 -18.792983 -18.787998 -18.787757 -18.771293 -18.766633 -14.070303 -14.067058 -10.037487 -10.035611 -9.987477 -9.982369 -9.968203 -9.964038 -9.963992 -9.963662 -9.963042 -9.958534 -9.956655 -9.953403 -9.952534 -9.951226 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0.20855 0.20942 0.20915 0.71135 0.69441 0.68482 0.39869 0.46630 0.38667 1.13290 0.85885 0.98476 1.01597 1.16965 1.19889 0.88057 0.45945 0.46765 0.31541 1.13291 0.85885 0.98493 1.01518 0.98234 1.13331 1.13257 0.37332 0.43355 0.43823 1.13291 0.85883 0.98677 1.01491 1.22350 1.12151 0.90105 0.48072 0.44003 0.31149 1.13288 0.85886 0.98148 1.02125 0.94607 1.07311 1.23479 0.33716 0.42790 0.47874 1.13254 0.85913 0.97615 0.86493 1.07067 1.26040 1.03738 0.29262 0.42386 0.31901 1.13255 0.85912 0.97778 0.86364 1.18602 1.13683 1.04211 0.41247 0.34853 0.27018 1.15944 0.83076 0.82455 0.79058 0.98009 0.96278 1.05860 0.31451 0.12401 0.39615 1.15945 0.83076 0.82549 0.79498 1.03891 0.99446 0.96234 0.27394 0.30119 0.25841 1.17430 0.81423 0.73470 0.64649 0.86360 0.84620 0.93216 0.09839 0.13220 0.13824 1.17432 0.81422 0.73602 0.64402 0.85544 0.83716 0.94540 0.09905 0.09321 0.14821 1.17440 0.81367 0.74716 0.65752 0.92240 0.77416 0.88804 0.05384 -0.03387 0.11303 1.17440 0.81367 0.74618 0.65465 0.80695 0.89604 0.88131 0.08069 0.06621 0.00680 1.17433 0.81382 0.75815 0.46101 0.85885 0.92805 0.83059 -0.02680 -0.16488 0.02627 1.17432 0.81381 0.75619 0.47597 0.87469 0.87006 0.87533 0.00095 0.03451 -0.18459 1.17451 0.81393 0.79367 0.16898 0.84601 0.85473 0.79423 0.08137 0.07757 0.11211 1.17450 0.81394 0.79206 0.17952 0.82015 0.86075 0.82127 0.10796 0.09635 0.06385 1.17438 0.81407 0.75676 0.54355 0.87111 0.91585 0.82944 0.13743 0.02323 0.18695 1.17438 0.81408 0.75677 0.54198 0.84998 0.85655 0.90945 0.08657 0.07905 0.18278 1.17440 0.81401 0.75803 0.55809 0.87614 0.90735 0.82241 0.15776 0.07121 0.19563 1.17440 0.81401 0.75818 0.55873 0.83787 0.86361 0.90314 0.11518 0.11277 0.18628 1.17444 0.81415 0.76057 0.53291 0.87343 0.90455 0.81600 0.15198 0.01700 0.16595 1.17444 0.81415 0.76090 0.52869 0.84389 0.87937 0.87020 0.11194 0.17881 0.04631 1.17443 0.81414 0.75976 0.52577 0.84844 0.94701 0.80387 0.04861 0.15496 0.12504 1.17443 0.81414 0.75989 0.52727 0.86608 0.85811 0.87457 0.18412 0.07730 0.06780 0.50199 0.19714 0.50785 0.23787 0.50562 0.23168 0.50513 0.21670 0.50902 0.21890 0.50897 0.21809 0.50855 0.21229 0.50787 0.21012 0.51288 0.23954 0.51276 0.23804 0.51362 0.24353 0.51326 0.24107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N 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 0.910523 0.934361 -0.484102 -0.485194 -0.471710 -0.492241 -0.236696 -0.229223 -0.441461 -0.439925 -0.380511 -0.347052 -0.110332 -0.126916 0.340612 0.308759 0.282887 0.269654 -0.252778 -0.251580 -0.335030 -0.324170 -0.210986 -0.208702 -0.202030 -0.203700 0.300873 0.254281 0.262703 0.278175 0.272084 0.272940 0.279161 0.282016 0.247585 0.249204 0.242853 0.245670 0.00000 8.97831663e-01 -2.73541772e+00 -2.53684901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2821 -6.9527 -0.6448 7.3460 -139.1850 -150.9349 -182.4240 4.9565 -3.7475 -7.0879 18.3296 6.5798 -24.9094 4.9565 -3.7475 -7.0879 131.0627 -100.7731 -69.5872 31.5699 -197.4162 13.4855 11.0756 -49.2535 -16.1950 8.7362 -7459.9758 -2585.5792 -1659.9385 193.4352 -330.1474 262.3399 29.2171 44.7823 -5.2761 -1711.5184 -1591.6400 -756.6448 -19.3954 83.4829 -18.6487 0 -1971.9522589 3.894E-9 1.188E-4 13.6276088,4.891892,-18.5195008,3.685066,-2.7862105,-5.2696484 C01 [X(C16H12N2O6S2)] 0.8978317 -2.7354177 -0.2536849 @ -0.000116332 0.000006043 0.000354241 -0.000094275 -0.000199535 0.000063991 -0.000151086 -0.000170611 -0.000265239 0.000093624 -0.000038133 0.000030261 -0.000016539 -0.000032813 -0.000156046 0.000228320 0.000031455 0.000033753 0.000147916 -0.000033753 -0.000155019 0.000006936 0.000084237 -0.000221257 0.000205753 0.000149024 -0.000207843 0.000195228 0.000125553 -0.000286145 0.000016389 0.000055724 0.000129567 -0.000257000 -0.000156157 -0.000010550 0.000002240 0.000281826 0.000064174 -0.000216218 0.000056089 0.000177122 -0.000040967 -0.000050884 -0.000145628 0.000092321 -0.000008679 -0.000098762 -0.000139471 0.000141904 0.000420698 -0.000052291 -0.000170485 0.000450532 0.000045951 -0.000050138 -0.000007635 0.000048336 0.000008006 -0.000064104 0.000041226 0.000036585 -0.000005883 -0.000063723 0.000015279 0.000013589 0.000040263 0.000017053 -0.000023286 -0.000020028 0.000029721 -0.000015917 -0.000032280 -0.000012037 0.000012267 0.000015268 -0.000053456 0.000031768 0.000136944 -0.000080748 -0.000074608 0.000047197 -0.000051778 -0.000019597 -0.000079537 -0.000022141 -0.000077331 -0.000038428 0.000067838 0.000041393 -0.000008381 0.000001197 -0.000013223 -0.000001681 -0.000012841 0.000004448 -0.000002618 0.000008470 -0.000014377 -0.000000903 0.000007759 0.000011204 -0.000010466 0.000016763 0.000003162 -0.000021614 -0.000013159 0.000014689 0.000002519 0.000010938 -0.000006256 -0.000002595 0.000005886 0.000011849 380.31099999999975 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,11,12,15,16,13,14,17,18,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:38SSO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s9;s10s11;s1;s2;s13;s14;s7s9s15;s8s10s16;s13;s14;s15;s16;s19;s20;s21s23;s22s24;s11;s11;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287562 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H12N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.31099999999975 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,11,12,15,16,13,14,17,18,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:38SSO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s9;s10s11;s1;s2;s13;s14;s7s9s15;s8s10s16;s13;s14;s15;s16;s19;s20;s21s23;s22s24;s11;s11;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9677.inp" -scrdir="/scratch/" chk=000287562-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287562 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000141 0.071288 0.028055 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.468179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2781.2136477305 300 696 300 101 101 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.31099999999975 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,11,12,15,16,13,14,17,18,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:38SSO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s9;s10s11;s1;s2;s13;s14;s7s9s15;s8s10s16;s13;s14;s15;s16;s19;s20;s21s23;s22s24;s11;s11;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.591333 0.000000 1.623187 4.128491 0.000000 1.621177 6.113766 2.775403 0.000000 5.325280 1.618612 4.374538 6.805103 0.000000 3.752156 1.624187 3.557526 5.355327 2.783997 0.000000 3.993159 3.939706 4.952056 4.952956 5.496876 3.430293 0.000000 5.996235 3.994973 6.201367 6.873470 4.963163 4.958885 3.838136 0.000000 1.892226 3.779343 2.876127 2.878011 4.911762 3.263121 2.347623 4.281686 0.000000 4.350892 1.901262 4.195710 5.576907 2.893385 2.906940 3.356411 2.338392 3.032543 0.000000 2.896642 3.893887 3.435838 3.557744 4.853068 3.982051 2.983355 3.329859 1.462970 2.498227 0.000000 3.596602 2.948715 3.429332 4.563967 3.582973 3.589594 3.752067 2.918815 2.510834 1.465517 1.552647 0.000000 1.884179 4.809412 2.963305 2.917919 5.797694 3.457164 3.668147 6.668141 2.630372 5.037683 4.056693 4.780603 0.000000 6.119670 1.885553 5.920166 7.582611 2.931559 2.913295 4.141612 3.665999 4.906072 2.630477 4.895026 4.073526 6.082959 0.000000 2.707947 4.401093 3.824129 3.778068 5.692664 3.090435 2.459460 5.885649 2.378602 4.536965 3.800412 4.585529 1.404000 5.298037 0.000000 6.340670 2.716281 6.333757 7.632340 3.810408 3.784221 3.866097 2.461727 4.821086 2.382530 4.503945 3.795024 6.493343 1.404498 5.593527 0.000000 2.769989 3.783585 3.826641 3.819621 5.195732 2.970896 1.262840 4.448060 1.394530 3.380705 2.555509 3.432822 2.479924 4.533676 1.500719 4.514873 0.000000 5.477427 2.773387 5.529217 6.600087 3.836557 3.823920 3.430934 1.263765 3.875978 1.392773 3.224444 2.528831 5.992271 2.473857 5.227494 1.498833 3.927382 0.000000 2.921560 5.810778 3.702234 3.642319 6.644599 4.322466 4.919202 8.029136 4.015833 6.302536 5.420603 6.071252 1.396176 7.106316 2.480715 7.673241 3.806186 7.291747 0.000000 7.186438 2.919598 6.951009 8.709554 3.651223 3.630012 5.104758 4.919184 6.090683 4.016398 6.232278 5.442427 6.888777 1.396666 6.069802 2.480034 5.539635 3.800839 7.746296 0.000000 4.055645 5.134653 5.090290 5.029338 6.486249 3.716272 3.034425 6.720873 3.721078 5.519758 5.082371 5.811931 2.415257 5.703199 1.408832 6.091871 2.574763 6.020259 2.869479 6.200317 0.000000 7.622244 4.064061 7.716320 8.857796 5.070178 5.032783 4.662950 3.043711 5.999097 3.725958 5.651807 5.068401 7.656932 2.418092 6.620346 1.409693 5.542294 2.576658 8.821162 2.870689 6.931773 0.000000 4.193030 6.370336 4.995104 4.924210 7.326027 4.773142 5.208946 8.645264 4.917053 7.029673 6.373648 7.033164 2.390594 7.396341 2.826250 8.026615 4.323000 7.864183 1.418699 7.831316 2.463842 9.039008 0.000000 8.334586 4.193332 8.227415 9.796377 4.945796 4.913371 5.719802 5.213257 7.051213 4.918750 7.094581 6.383746 7.992713 2.391806 7.022924 2.825256 6.396026 4.319731 8.885295 1.418958 7.024381 2.464147 8.867766 0.000000 4.632350 6.074450 5.562929 5.491008 7.253519 4.512020 4.438786 8.072110 4.797543 6.693672 6.230803 6.920696 2.759925 6.767855 2.431724 7.324061 3.844708 7.310480 2.464167 7.117888 1.413856 8.183532 1.416803 7.999916 0.000000 8.519813 4.637108 8.554014 9.857912 5.526732 5.486872 5.526834 4.447513 7.008562 4.801307 6.846694 6.226487 8.326985 2.762383 7.260732 2.431703 6.393445 3.844765 9.363424 2.465127 7.350869 1.414042 9.414520 1.417073 8.484970 0.000000 3.797118 4.317324 4.502478 4.333752 5.445013 4.493818 2.655587 2.734428 2.082819 2.722403 1.104415 2.190278 4.674908 4.907173 4.125220 4.243093 2.692015 2.942309 6.066474 6.233635 5.245693 5.190270 6.864183 6.899084 6.517948 6.454968 0.000000 2.947499 4.824154 3.488789 3.123981 5.581793 4.884353 3.924756 4.107880 2.103465 3.437987 1.106437 2.183507 4.436545 5.942002 4.442301 5.535671 3.372724 4.180553 5.718926 7.290656 5.785845 6.665207 6.806720 8.170521 6.830788 7.898751 1.790345 0.000000 4.502739 3.743783 4.269765 5.244391 4.135665 4.618652 4.575358 2.756090 3.444952 2.093345 2.180014 1.106360 5.823618 4.636679 5.632158 4.135194 4.400784 2.745359 7.116829 6.015588 6.857336 5.271236 8.111799 6.832759 7.997131 6.519046 2.544248 2.467485 0.000000 3.233182 2.908625 2.614809 4.291164 3.164217 3.423674 4.387112 3.957754 2.761113 2.102336 2.198588 1.104287 4.559525 4.426932 4.660133 4.462860 3.799019 3.398633 5.718122 5.705512 5.932721 5.818804 6.787344 6.809678 6.874424 6.853502 3.107316 2.561311 1.792828 0.000000 3.129220 6.389268 3.648295 3.599277 7.011545 4.981114 5.846903 8.718604 4.610242 6.889410 5.913025 6.499424 2.185913 7.847541 3.471472 8.449456 4.664875 7.989232 1.093654 8.512848 3.963093 9.662856 2.196869 9.719764 3.461847 10.233284 6.675736 6.052431 7.497720 5.996263 0.000000 7.306525 3.123480 6.945327 8.890206 3.589861 3.579968 5.654271 5.845271 6.461008 4.609988 6.759727 5.945812 6.886058 2.185947 6.198695 3.471020 5.909667 4.658831 7.578430 1.093710 6.248612 3.964366 7.602454 2.197153 6.978979 3.462716 6.901857 7.789889 6.604506 6.023241 8.288458 0.000000 4.863620 5.259358 5.892142 5.836549 6.734717 4.018468 2.772458 6.466539 4.139187 5.567746 5.343922 6.053472 3.404789 5.457616 2.161192 5.734365 2.799948 5.816503 3.963752 5.862303 1.094496 6.384619 3.466621 6.495141 2.201192 6.730732 5.296374 6.150643 7.044521 6.340403 5.057289 6.017378 0.000000 8.033759 4.873606 8.234226 9.130377 5.882105 5.841663 4.925021 2.786798 6.294440 4.144966 5.776179 5.317071 8.180383 3.407526 7.112190 2.162600 5.902033 2.805337 9.413334 3.965015 7.472942 1.094547 9.670757 3.467135 8.792067 2.201611 5.145503 6.715239 5.353286 6.197569 10.261626 5.058619 6.883515 0.000000 5.090496 7.286020 5.773064 5.701094 8.137409 5.673908 6.290387 9.724283 5.973347 8.055498 7.423433 8.051342 3.389391 8.322751 3.920868 9.028260 5.417502 8.916150 2.175656 8.661918 3.451452 10.029471 1.094677 9.704452 2.180469 10.330989 7.943652 7.810548 9.130037 7.736906 2.525397 8.337598 4.370120 10.694558 0.000000 9.231395 5.089285 9.099793 10.723942 5.717826 5.686412 6.627911 6.295116 8.021519 5.974837 8.143497 7.436669 8.759240 3.390484 7.791143 3.919844 7.295270 5.414195 9.549023 2.175938 7.646935 3.451416 9.412951 1.094649 8.511161 2.180175 7.960998 9.224851 7.904085 7.809722 10.387498 2.525787 7.082476 4.370252 10.176958 0.000000 5.726019 6.828526 6.629258 6.554021 8.025012 5.285865 5.146218 8.815744 5.802525 7.537071 7.209884 7.881256 3.854580 7.321098 3.424102 7.907329 4.741429 8.045272 3.449404 7.499300 2.173908 8.639363 2.174466 8.268955 1.094699 8.798170 7.414736 7.851237 8.953711 7.875107 4.360286 7.314195 2.537459 9.262811 2.500727 8.664417 0.000000 9.527614 5.730778 9.619418 10.825623 6.592794 6.548540 6.333487 5.157389 7.957569 5.806530 7.762749 7.200615 9.294265 3.856950 8.168048 3.424131 7.292842 4.742666 10.325378 3.450356 8.171061 2.173727 10.308390 2.174995 9.303667 1.094611 7.276471 8.800180 7.425121 7.880290 11.225999 4.361151 7.460524 2.537528 11.213452 2.500702 9.539877 0.000000 C16H12N2O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.31099999999975 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,11,12,15,16,13,14,17,18,9,10,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:38SSO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s9;s10s11;s1;s2;s13;s14;s7s9s15;s8s10s16;s13;s14;s15;s16;s19;s20;s21s23;s22s24;s11;s11;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3152816 0.1369551 0.1215017 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= 17766 NPrTT= 90680 LenC2= 15027 LenP2D= 45917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.47D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1970.73230769642 -1968.55854879963 2.173758896782 -1969.69205062393 -1.133501824301 -1964.62242859723 5.069622026705 -1971.63021104440 -7.007782447166 -1971.18553046223 0.444680582162 -1971.66926182553 -0.483731363298 -1971.93039756774 -0.261135742203 -1971.91826754997 0.012130017763 -1971.85631525225 0.061952297726 -1971.94397014256 -0.087654890319 -1971.95179050341 -0.007820360847 -1971.95191561711 -0.000125113696 -1971.95193128476 -0.000015667650 -1971.95224701731 -0.000315732548 -1971.95224786117 -0.000000843862 -1971.95223983178 0.000008029383 -1971.95225404902 -0.000014217235 -1971.95225482388 -0.000000774856 -1971.95225494101 -0.000000117138 -1971.95225494474 -0.000000003722 -1971.95225494526 -0.000000000525 -1971.95225494545 -0.000000000191 -1971.95225494548 -0.000000000025 -1971.95225494556 -0.000000000084 -1971.95225495 25 1.964451162964e+03 -1.019947041541e+04 3.481853349772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 6.61D+02 7.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 5.01D+02 3.40D+00. 114 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.11D+00 1.74D-01. 114 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.50D-03 5.61D-03. 107 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 7.20D-07 5.42D-05. 25 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 6.45D-11 5.92D-07. 4 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.92D-14 1.46D-08. 2 vectors produced by pass 7 Test12= 2.01D-14 1.00D-09 XBig12= 2.33D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 594 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.460 -12.596 262.994 44.788 5.924 201.374 564.352 -32.361 587.599 140.323 18.424 568.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7928.700S 2018-04-15T10:08:35.000+02:00 -88.32857 -88.32405 -18.79349 -18.79297 -18.78800 -18.78776 -18.77129 -18.76664 -14.07030 -14.06706 -10.03749 -10.03562 -9.98747 -9.98236 -9.96820 -9.96404 -9.96399 -9.96366 -9.96305 -9.95853 -9.95665 -9.95341 -9.95253 -9.95123 -9.94799 -9.94740 -7.91914 -7.91482 -5.93857 -5.93803 -5.93614 -5.93414 -5.93370 -5.93189 -1.00497 -1.00057 -0.97888 -0.97421 -0.90455 -0.89868 -0.88272 -0.87066 -0.83508 -0.82844 -0.76179 -0.74576 -0.73493 -0.72987 -0.70150 -0.67113 -0.66709 -0.64965 -0.60483 -0.58809 -0.58345 -0.57984 -0.55464 -0.53786 -0.50575 -0.49986 -0.48609 -0.48064 -0.47346 -0.46248 -0.45309 -0.45063 -0.44328 -0.43629 -0.43248 -0.42931 -0.42661 -0.42381 -0.41520 -0.39575 -0.39327 -0.39043 -0.38800 -0.38357 -0.37245 -0.36462 -0.36065 -0.35866 -0.35725 -0.35306 -0.35111 -0.29031 -0.28742 -0.28279 -0.28181 -0.27459 -0.27267 -0.27234 -0.26829 -0.26713 -0.26604 -0.25656 -0.25131 -0.24780 -0.23833 -0.23500 -0.23104 -0.12305 -0.11659 -0.11316 -0.11056 -0.09159 -0.08648 -0.07797 -0.07549 -0.02530 -0.02052 -0.01819 -0.01152 0.02159 0.02515 0.07746 0.07947 0.08423 0.08525 0.08764 0.09553 0.10150 0.10393 0.10625 0.10862 0.11112 0.11564 0.12262 0.12370 0.14552 0.15347 0.15782 0.17269 0.17571 0.18550 0.18615 0.19325 0.19587 0.21670 0.22041 0.22826 0.23265 0.23798 0.24096 0.24543 0.24979 0.25357 0.26431 0.27356 0.27992 0.28433 0.28824 0.30223 0.30486 0.31033 0.31258 0.31597 0.31769 0.32250 0.32774 0.33466 0.33594 0.33889 0.34219 0.35133 0.35480 0.35709 0.35900 0.36508 0.37467 0.37542 0.38456 0.39304 0.40019 0.41080 0.41446 0.41863 0.42377 0.43073 0.43687 0.44016 0.45286 0.45842 0.46725 0.47342 0.48758 0.49422 0.50947 0.51140 0.52581 0.53565 0.54307 0.56704 0.57294 0.57696 0.58035 0.58413 0.58714 0.60111 0.61402 0.61646 0.63167 0.63719 0.64654 0.64810 0.65907 0.66658 0.67704 0.67918 0.69711 0.70481 0.71021 0.72098 0.73880 0.74709 0.76286 0.76441 0.77059 0.77868 0.78939 0.81060 0.82043 0.84794 0.85819 0.86703 0.87091 0.87717 0.87976 0.90510 0.91116 0.93241 0.93977 0.94618 0.95117 0.95487 0.96398 0.98260 0.99788 1.01613 1.03503 1.04747 1.05942 1.08688 1.10067 1.10925 1.12004 1.13316 1.14433 1.14959 1.16670 1.18933 1.19802 1.22852 1.25332 1.26072 1.27351 1.34363 1.34911 1.39471 1.42120 1.43004 1.45333 1.55129 1.58022 1.68243 1.74553 5.04380 5.05235 5.07238 5.08011 5.12522 5.14374 7.38717 7.39506 22.23643 22.25182 22.46148 22.46779 22.49382 22.53208 22.53805 22.55066 22.56367 22.59648 22.63109 22.63859 22.64144 22.64791 22.74415 22.75020 31.46626 31.49957 41.38776 41.39468 41.42081 41.42692 41.53616 41.55763 191.63704 191.64480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N 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 0.910691 0.934581 -0.484135 -0.485218 -0.471734 -0.492331 -0.236686 -0.229203 -0.441541 -0.440021 -0.380555 -0.347081 -0.110314 -0.127113 0.340591 0.308778 0.282830 0.269762 -0.252811 -0.251370 -0.335007 -0.324247 -0.210968 -0.208688 -0.202012 -0.203758 0.300887 0.254303 0.262689 0.278176 0.272121 0.272927 0.279145 0.281994 0.247578 0.249200 0.242844 0.245695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O O O N N C C C C C C C C C C C C C C C C 0.910691 0.934581 -0.484135 -0.485218 -0.471734 -0.492331 -0.236686 -0.229203 -0.441541 -0.440021 0.174635 0.193784 -0.110314 -0.127113 0.340591 0.308778 0.282830 0.269762 0.019310 0.021558 -0.055863 -0.042254 0.036610 0.040513 0.040831 0.041937 0.00000 -1.04668356e+00 2.64781387e+00 -4.96820326e-01 2.81460042e+02 -1.25963994e+01 2.62993871e+02 4.47875641e+01 5.92385545e+00 2.01374361e+02 -5.8495 -0.0016 -0.0009 -0.0006 3.3612 8.8624 19.4755 24.5028 38.4458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3693 24.4896 38.3429 55.5867 73.2526 75.2888 91.3549 99.2637 106.1514 126.2000 145.7676 148.8457 180.0382 185.7588 195.0634 225.0170 233.2088 272.4023 283.1024 291.7447 293.5946 306.4648 311.9793 344.4842 374.5387 411.7179 417.9890 420.3048 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