Gaussian 09 GINC-KIMIK2020 CBGUSER 000289859 EM64L-G09RevD.01 13-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 394.2514999999998 0 1 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29915.inp" -scrdir="/scratch/" chk=000289859.chk nprocshared=4 mem=7GB #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 000289859 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 32 16 16 16 16 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 27 27 27 28 28 28 2 3 10 13 25 27 26 28 25 26 11 11 14 29 19 22 36 37 15 16 17 18 19 30 23 31 20 32 21 33 22 24 26 24 25 23 34 35 38 39 40 41 42 43 1.4454 1.4413 1.7351 1.7149 1.378 1.4538 1.3808 1.4536 1.2064 1.2083 1.2189 1.2312 1.4136 1.0295 1.4519 1.3625 1.0269 1.008 1.3845 1.419 1.4135 1.409 1.4134 1.1082 1.3731 1.0986 1.3964 1.0929 1.3976 1.0977 1.435 1.4025 1.4897 1.3989 1.4925 1.4357 1.0891 1.096 1.1002 1.0941 1.0937 1.0944 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 25 26 1 1 14 8 8 9 22 22 36 1 1 15 10 10 17 13 13 19 13 13 23 14 14 20 14 14 21 11 11 15 17 17 24 18 18 24 12 12 19 16 16 22 20 20 21 4 4 6 5 5 7 4 4 4 38 38 39 5 5 5 41 41 42 1 1 1 1 1 1 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 13 10 13 13 27 28 14 29 29 9 19 19 36 37 37 15 16 16 17 18 18 19 30 30 23 31 31 20 32 32 21 33 33 15 22 22 24 26 26 24 25 25 19 23 23 22 34 34 21 35 35 6 21 21 7 20 20 38 39 40 39 40 40 41 42 43 42 43 43 122.0081 101.5486 110.3841 108.6876 108.6354 103.9179 117.1537 116.1996 125.4832 118.5142 115.628 123.386 118.5107 118.1024 121.477 121.5612 116.9608 121.1059 119.2578 119.6226 119.095 121.3562 119.5236 121.0708 120.9444 117.9843 120.9677 119.1261 119.9049 119.6602 120.8214 119.5182 119.5054 121.6827 118.7837 117.986 122.5714 119.4426 121.2006 120.9749 117.8218 121.4651 119.6239 118.9106 122.4613 119.2696 118.2687 120.5957 120.2682 119.1358 118.5568 120.5708 120.8705 122.4194 108.4998 129.0672 121.432 110.2092 128.3588 102.2526 110.1946 108.9596 112.1085 111.9277 111.0262 109.3781 102.5086 109.7773 112.1899 110.659 112.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 10 10 27 27 25 25 25 28 28 26 26 26 1 1 29 29 8 8 9 9 36 36 37 37 1 1 16 16 1 1 15 15 10 10 18 18 10 10 17 17 13 13 30 30 13 13 31 31 14 14 32 32 14 14 33 33 11 11 15 15 17 17 26 26 17 17 24 24 18 18 25 25 18 18 24 24 12 12 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 25 25 27 27 27 26 26 28 28 28 14 14 14 14 19 19 19 19 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 25 25 25 25 23 23 23 23 14 29 14 29 14 29 15 16 15 16 15 16 6 21 38 39 40 7 20 41 42 43 17 18 17 18 15 22 15 22 19 23 19 23 19 30 19 30 23 31 23 31 20 32 20 32 21 33 21 33 11 22 11 22 22 34 22 34 24 26 24 26 24 25 24 25 12 23 12 23 21 35 21 35 5 7 5 7 20 35 20 35 4 6 4 6 16 34 16 34 -178.6148 -5.9691 -48.807 123.8387 66.7463 -120.608 145.7861 -32.8676 9.5628 -169.0909 -106.0274 75.319 -2.3898 178.8416 170.6766 51.3202 -70.725 0.404 -179.618 -64.8645 175.9182 56.7301 -169.5287 8.6333 17.6377 -164.2003 -4.0488 175.9175 176.282 -3.7517 0.6435 -179.6048 -179.7304 0.0212 -179.5502 0.2032 -0.9014 178.852 -179.8333 0.5776 1.4928 -178.0964 176.2802 -3.8549 -1.916 177.9489 -174.6216 7.333 3.5326 -174.5127 179.2331 -0.7343 -0.5274 179.5052 -0.4106 179.7746 179.1754 -0.6395 -0.4619 -179.8506 179.6714 0.2827 -2.8434 176.9186 175.2588 -4.9792 1.561 -178.193 -178.4732 1.7728 1.1905 -179.2951 -179.4022 0.1123 -9.8937 170.0824 170.6976 -9.3263 0.479 -179.0339 -179.2846 1.2025 -28.3072 153.0316 151.4609 -27.2003 179.0245 -1.1586 -1.2135 178.6035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 258 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 43 43 43 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= 20503 NPrTT= 105743 LenC2= 16715 LenP2D= 50777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.50D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00568 0.00692 0.00747 0.00984 0.01087 0.01250 0.01523 0.01577 0.01728 0.01767 0.01812 0.01826 0.01891 0.01914 0.01946 0.01962 0.01996 0.02003 0.02012 0.02017 0.02082 0.02093 0.02119 0.02148 0.02190 0.02199 0.02240 0.02449 0.03793 0.04483 0.06366 0.06845 0.08124 0.09523 0.10167 0.10245 0.10616 0.10729 0.11160 0.11686 0.12400 0.13033 0.15567 0.15774 0.15985 0.15998 0.16000 0.16003 0.16007 0.16013 0.16019 0.16046 0.16059 0.16075 0.16164 0.16425 0.18450 0.21172 0.22506 0.22846 0.23525 0.23541 0.23566 0.24236 0.24653 0.24953 0.24968 0.24978 0.25012 0.25051 0.25082 0.25111 0.25208 0.25533 0.25921 0.26971 0.28049 0.30257 0.32850 0.33534 0.33698 0.33838 0.34018 0.34126 0.34146 0.34249 0.34276 0.34332 0.34406 0.34482 0.34698 0.34953 0.36562 0.37202 0.37755 0.39013 0.39260 0.40579 0.41304 0.41646 0.42538 0.42917 0.43258 0.44395 0.45033 0.45739 0.46264 0.46419 0.47172 0.49096 0.49280 0.49533 0.52289 0.54976 0.57334 0.79029 0.85351 0.90131 0.93936 0.98984 1.00810 1.01526 RFO step: Lambda=-3.76374334D-07. 1 2 3 0.00135387 0.00000241 0.00000000 0.00000208 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.08305 3.07592 3.76250 3.53403 2.63482 2.80417 2.64203 2.80083 2.36914 2.36911 2.43846 2.47697 2.68633 1.96535 2.75931 2.58652 1.94087 1.92371 2.62707 2.67600 2.68314 2.68157 2.67897 2.06930 2.63393 2.06840 2.67454 2.06933 2.66564 2.06354 2.73124 2.67451 2.82477 2.67474 2.82915 2.71751 2.06992 2.06828 2.07595 2.08464 2.08349 2.08404 2.07635 2.08396 2.15363 1.80780 1.87642 1.93274 1.87402 1.78495 2.03126 2.01354 2.00323 1.75155 1.97823 2.13128 2.07833 2.07354 2.05726 2.10029 2.12564 2.07861 2.06090 2.14350 2.12983 2.06810 2.08473 2.06622 2.13467 2.08215 2.07066 2.09379 2.11842 2.09388 2.10949 2.07975 2.10057 2.10083 2.08172 2.04024 2.12605 2.11684 2.09978 2.12292 2.06019 2.09748 2.11319 2.07250 2.14774 2.09119 2.04425 2.12479 2.09140 2.06700 2.08836 2.09680 2.09799 2.15579 1.94167 2.18553 2.14483 1.95206 2.18629 1.82470 1.91589 1.92091 1.94890 1.94457 1.90754 1.92337 1.82927 1.92255 1.94169 1.90508 1.94110 -2.49103 -0.36399 -0.14917 1.97787 1.84309 -2.31306 2.72969 -0.39221 0.37867 -2.74323 -1.65636 1.50492 -0.02982 3.09140 -2.93499 1.25545 -0.84480 0.00942 -3.13072 -1.05837 3.13417 1.04463 1.99675 -1.18006 -0.00182 3.10456 0.01655 -3.11329 -3.13414 0.01921 -0.00195 3.13630 3.13935 -0.00558 -3.13262 -0.00959 -0.01170 3.11133 3.12153 0.00640 0.00042 -3.11471 3.06597 -0.06368 -0.04009 3.11345 -3.11435 0.01555 -0.00704 3.12286 -3.11752 0.01239 0.04207 -3.11121 0.01051 -3.13258 3.12525 -0.01784 0.05368 -3.11419 -3.09966 0.01565 0.04096 -3.09400 -3.08907 0.05915 -0.01767 3.12718 3.13619 -0.00214 -0.01982 3.11248 -3.13606 -0.00376 0.01991 -3.12020 3.13580 -0.00431 -0.02749 3.12340 3.10762 -0.02467 0.08556 -3.07682 -3.04950 0.07131 3.13521 -0.00491 -0.00953 3.13353 -0.00005 -0.00007 -0.00025 0.00012 0.00003 0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 0.00003 -0.00010 -0.00008 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00005 -0.00005 -0.00002 0.00011 -0.00002 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 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0.00010 -0.00015 -0.00015 -0.00028 0.00001 -0.00032 -0.00003 -0.00032 -0.00070 -0.00018 -0.00055 0.00033 0.00052 0.00018 0.00037 0.00023 0.00042 -0.00006 0.00014 -0.00187 -0.00232 -0.00158 -0.00203 0.00007 -0.00012 0.00044 0.00024 0.00083 0.00091 0.00046 0.00054 -0.00019 -0.00019 -0.00037 -0.00038 0.00000 -0.00003 -0.00088 0.00023 0.00000 -0.00003 -0.00002 -0.00005 0.00005 0.00004 0.00002 0.00005 -0.00007 -0.00011 0.00006 0.00001 -0.00002 0.00000 0.00004 -0.00005 -0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00005 0.00001 -0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00013 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00013 0.00000 -0.00009 -0.00028 -0.00009 0.00041 0.00008 -0.00012 0.00000 0.00004 0.00003 -0.00017 0.00013 0.00004 0.00004 -0.00005 0.00001 -0.00004 -0.00001 0.00004 0.00009 -0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00007 0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00003 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-0.00015 -0.00004 0.00006 -0.00019 -0.00018 -0.00348 0.00082 0.00009 0.00007 -0.00002 0.00001 0.00004 0.00004 0.00010 -0.00003 0.00014 -0.00017 -0.00001 0.00004 0.00002 0.00001 -0.00009 -0.00006 -0.00019 -0.00003 0.00007 -0.00003 0.00006 0.00000 0.00012 -0.00001 -0.00002 -0.00004 0.00007 -0.00003 0.00004 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00009 -0.00004 0.00004 0.00001 0.00001 -0.00006 0.00023 0.00001 -0.00007 -0.00004 -0.00005 0.00003 -0.00006 0.00070 0.00075 0.00050 -0.00007 0.00006 0.00001 -0.00012 0.00004 0.00008 -0.00023 0.00007 0.00016 0.00010 -0.00024 0.00015 0.00000 0.00016 -0.00016 -0.00014 0.00007 0.00007 -0.00012 0.00007 0.00005 0.00000 -0.00011 0.00012 0.00000 0.00011 -0.00011 0.00004 -0.00001 -0.00003 -0.00008 -0.00002 0.00010 -0.00007 0.00002 0.00005 0.00004 0.00005 -0.00009 0.00003 -0.00001 -0.00002 0.00011 -0.00015 0.00004 0.00005 0.00001 -0.00006 -0.00004 -0.00008 0.00009 -0.00038 0.00049 -0.00008 -0.00005 0.00002 0.00006 -0.00008 -0.00001 0.00006 0.00016 0.00161 0.00020 0.00165 0.00009 0.00155 -0.00004 0.00038 0.00006 0.00049 0.00019 0.00061 0.00029 0.00032 0.00034 0.00086 0.00095 0.00009 -0.00048 -0.00305 -0.00294 -0.00306 -0.00025 -0.00007 -0.00206 -0.00188 -0.00119 -0.00131 -0.00127 -0.00139 0.00009 0.00012 0.00008 0.00010 -0.00012 -0.00010 -0.00057 -0.00055 0.00014 0.00002 0.00059 0.00046 0.00042 0.00022 0.00025 0.00004 -0.00018 -0.00004 -0.00001 0.00013 -0.00009 0.00004 -0.00011 0.00001 -0.00007 -0.00017 0.00005 -0.00004 -0.00028 -0.00018 -0.00008 0.00002 -0.00020 -0.00067 -0.00033 -0.00080 0.00059 0.00056 0.00046 0.00043 0.00007 0.00036 -0.00002 0.00027 -0.00108 -0.00165 -0.00098 -0.00156 0.00016 -0.00013 0.00062 0.00033 0.00086 0.00089 0.00039 0.00043 -0.00044 -0.00034 -0.00041 -0.00032 3.08286 3.07574 3.75902 3.53485 2.63490 2.80424 2.64201 2.80084 2.36918 2.36915 2.43856 2.47694 2.68647 1.96518 2.75930 2.58657 1.94089 1.92372 2.62699 2.67593 2.68295 2.68154 2.67904 2.06928 2.63399 2.06840 2.67466 2.06932 2.66562 2.06350 2.73131 2.67448 2.82480 2.67477 2.82907 2.71752 2.06993 2.06829 2.07597 2.08473 2.08345 2.08408 2.07636 2.08397 2.15356 1.80803 1.87643 1.93267 1.87398 1.78490 2.03129 2.01348 2.00392 1.75230 1.97873 2.13121 2.07839 2.07355 2.05714 2.10033 2.12572 2.07837 2.06097 2.14366 2.12993 2.06786 2.08487 2.06622 2.13483 2.08198 2.07053 2.09385 2.11849 2.09376 2.10956 2.07981 2.10057 2.10072 2.08184 2.04024 2.12615 2.11673 2.09982 2.12292 2.06016 2.09740 2.11316 2.07260 2.14768 2.09120 2.04430 2.12482 2.09145 2.06692 2.08839 2.09680 2.09797 2.15590 1.94152 2.18557 2.14488 1.95207 2.18623 1.82466 1.91581 1.92100 1.94852 1.94506 1.90747 1.92331 1.82929 1.92261 1.94161 1.90507 1.94116 -2.49088 -0.36238 -0.14898 1.97952 1.84318 -2.31151 2.72964 -0.39183 0.37873 -2.74274 -1.65618 1.50553 -0.02953 3.09172 -2.93465 1.25631 -0.84386 0.00951 -3.13120 -1.06142 3.13122 1.04157 1.99650 -1.18013 -0.00388 3.10268 0.01536 -3.11460 -3.13541 0.01782 -0.00186 3.13642 3.13943 -0.00548 -3.13274 -0.00969 -0.01226 3.11078 3.12168 0.00642 0.00101 -3.11425 3.06639 -0.06346 -0.03984 3.11349 -3.11454 0.01551 -0.00705 3.12299 -3.11760 0.01242 0.04196 -3.11120 0.01043 -3.13275 3.12530 -0.01788 0.05340 -3.11438 -3.09974 0.01567 0.04076 -3.09467 -3.08940 0.05835 -0.01708 3.12774 3.13665 -0.00171 -0.01974 3.11285 -3.13608 -0.00349 0.01883 -3.12185 3.13481 -0.00587 -0.02733 3.12327 3.10825 -0.02434 0.08642 -3.07593 -3.04910 0.07173 3.13477 -0.00525 -0.00995 3.13321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000029 0.006530 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.764055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 27 27 27 28 28 28 2 3 10 13 25 27 26 28 25 26 11 11 14 29 19 22 36 37 15 16 17 18 19 30 23 31 20 32 21 33 22 24 26 24 25 23 34 35 38 39 40 41 42 43 1.6315 1.6277 1.991 1.8701 1.3943 1.4839 1.3981 1.4821 1.2537 1.2537 1.2904 1.3108 1.4215 1.04 1.4602 1.3687 1.0271 1.018 1.3902 1.4161 1.4199 1.419 1.4176 1.095 1.3938 1.0946 1.4153 1.095 1.4106 1.092 1.4453 1.4153 1.4948 1.4154 1.4971 1.438 1.0954 1.0945 1.0985 1.1031 1.1025 1.1028 1.0988 1.1028 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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|-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 2 2 2 3 3 10 25 26 1 1 14 8 8 9 22 22 36 1 1 15 10 10 17 13 13 19 13 13 23 14 14 20 14 14 21 11 11 15 17 17 24 18 18 24 12 12 19 16 16 22 20 20 21 4 4 6 5 5 7 4 4 4 38 38 39 5 5 5 41 41 42 1 1 1 1 1 1 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 13 10 13 13 27 28 14 29 29 9 19 19 36 37 37 15 16 16 17 18 18 19 30 30 23 31 31 20 32 32 21 33 33 15 22 22 24 26 26 24 25 25 19 23 23 22 34 34 21 35 35 6 21 21 7 20 20 38 39 40 39 40 40 41 42 43 42 43 43 123.3937 103.5793 107.5111 110.7381 107.3735 102.2699 116.3828 115.3671 114.7764 100.3563 113.344 122.1131 119.0797 118.805 117.8722 120.3379 121.7899 119.0954 118.0808 122.8137 122.0301 118.4935 119.446 118.3859 122.3076 119.2981 118.6402 119.9653 121.3766 119.9705 120.8649 119.1611 120.354 120.3688 119.2739 116.8971 121.8135 121.2859 120.3086 121.6346 118.0403 120.1768 121.0766 118.7456 123.0565 119.8163 117.127 121.7412 119.8281 118.4306 119.6541 120.1379 120.2059 123.5176 111.2495 125.2217 122.8899 111.8451 125.2649 104.5475 109.7725 110.0603 111.664 111.4156 109.2943 110.2008 104.8092 110.1541 111.2505 109.1528 111.2171 -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 = -0.0001|-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|-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 2 2 3 3 13 13 2 2 3 3 10 10 27 27 25 25 25 28 28 26 26 26 1 1 29 29 8 8 9 9 36 36 37 37 1 1 16 16 1 1 15 15 10 10 18 18 10 10 17 17 13 13 30 30 13 13 31 31 14 14 32 32 14 14 33 33 11 11 15 15 17 17 26 26 17 17 24 24 18 18 25 25 18 18 24 24 12 12 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 25 25 27 27 27 26 26 28 28 28 14 14 14 14 19 19 19 19 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 25 25 25 25 23 23 23 14 29 14 29 14 29 15 16 15 16 15 16 6 21 38 39 40 7 20 41 42 43 17 18 17 18 15 22 15 22 19 23 19 23 19 30 19 30 23 31 23 31 20 32 20 32 21 33 21 33 11 22 11 22 22 34 22 34 24 26 24 26 24 25 24 25 12 23 12 23 21 35 21 35 5 7 5 7 20 35 20 35 4 6 4 6 16 34 16 -142.7257 -20.8553 -8.547 113.3234 105.6011 -132.5285 156.3996 -22.4722 21.6962 -157.1756 -94.9027 86.2255 -1.7086 177.1243 -168.1624 71.9321 -48.4037 0.5398 -179.3773 -60.6404 179.5745 59.8529 114.4053 -67.6123 -0.1045 177.878 0.9481 -178.3784 -179.573 1.1005 -0.1117 179.6967 179.8717 -0.3199 -179.4857 -0.5494 -0.6702 178.2661 178.8508 0.367 0.0238 -178.46 175.6669 -3.6486 -2.2969 178.3877 -178.4393 0.891 -0.4034 178.9269 -178.6205 0.7098 2.4104 -178.2593 0.602 -179.4836 179.0635 -1.0221 3.0754 -178.4302 -177.5975 0.8969 2.3469 -177.2734 -176.9907 3.389 -1.0125 179.1743 179.6903 -0.1229 -1.1354 178.3321 -179.683 -0.2155 1.1406 -178.7741 179.6679 -0.2469 -1.5753 178.9575 178.0537 -1.4134 4.9024 -176.2887 -174.7232 4.0857 179.6342 -0.2814 -0.5463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2514999999998 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445429 0.000000 1.441255 2.524852 0.000000 4.971121 6.416220 4.398997 0.000000 6.665388 7.236326 7.228333 7.046243 0.000000 6.590067 7.995983 6.021620 2.266486 6.569787 0.000000 7.628002 8.520217 7.947657 6.410130 2.259794 5.383562 0.000000 5.195242 6.371783 4.816054 3.376272 9.458482 5.546278 9.164869 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-3795.2676 -1610.2638 -391.2664 -1369.7340 597.2090 19.2170 820.8215 -1986.2340 -1601.9981 -1568.5094 196.6298 -27.0324 -576.9293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2514999999998 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631478 0.000000 1.627708 2.869555 0.000000 5.341837 6.958704 4.869038 0.000000 6.429945 6.949203 6.345814 7.225676 0.000000 6.863147 8.418615 6.212255 2.333723 6.551595 0.000000 7.465623 8.377721 7.048819 6.529104 2.330238 5.168447 0.000000 5.310262 6.707372 4.945422 3.531971 9.835327 5.743646 9.632544 0.000000 6.461774 7.579130 6.551483 5.333011 11.526002 7.597729 11.494041 2.276267 0.000000 1.991027 2.855042 2.984752 4.975731 5.072877 6.127284 6.168873 6.032080 7.182002 0.000000 5.266686 6.487161 5.266103 4.365201 10.311207 6.675619 10.325238 1.290377 1.310755 6.031422 0.000000 6.067188 6.712430 6.752717 6.764507 11.682483 9.074413 12.128272 4.250605 2.627515 6.788805 2.963190 0.000000 1.870128 2.827575 2.822179 5.061837 7.911695 7.043867 8.697897 4.121699 4.795228 3.007354 3.725412 4.197585 0.000000 2.890888 4.032156 3.178467 4.149939 4.178366 4.896436 4.895980 5.985134 7.449492 1.421544 6.254250 7.513536 3.896075 0.000000 2.821065 4.072318 3.094523 4.174499 8.380476 6.342383 8.806828 2.732137 3.645736 3.805423 2.452488 3.759934 1.390188 4.282825 0.000000 2.827683 3.091193 4.085195 6.213098 8.772504 8.236448 9.745611 5.016163 5.084381 3.713038 4.291154 3.709946 1.416076 4.853740 2.464043 0.000000 3.945767 4.811636 4.033843 5.014518 2.759031 5.142560 3.705866 7.244314 8.820760 2.485508 7.612942 8.930640 5.227510 1.419858 5.655355 6.147349 0.000000 3.421674 4.874899 3.369734 2.734208 5.033699 3.697375 5.127682 4.929701 6.529174 2.441121 5.354626 7.006893 3.892721 1.419026 3.802296 5.004896 2.451655 0.000000 4.140508 5.205470 4.491894 4.686515 9.644346 6.996434 9.971189 2.372479 2.386321 4.990368 1.460164 2.473954 2.411683 5.490105 1.417649 2.832143 6.894807 4.872149 0.000000 5.116625 6.130758 4.887925 4.831023 2.396750 4.323684 2.443375 7.593238 9.334093 3.768472 8.142230 9.768361 6.276579 2.454961 6.459097 7.304193 1.415307 2.824925 7.644395 0.000000 4.703981 6.161805 4.319495 2.387152 4.843720 2.445024 4.306975 5.417512 7.206349 3.738864 6.077828 8.051406 5.206734 2.454885 4.906396 6.368984 2.829942 1.410594 5.879984 2.447174 0.000000 4.699057 5.401409 5.421267 5.925869 10.414733 8.218019 10.944045 3.696918 2.854830 5.491095 2.538897 1.368728 2.829183 6.251457 2.495338 2.473789 7.664394 5.836066 1.445308 8.554434 6.964267 0.000000 4.128285 4.461158 5.205775 6.566673 9.973603 8.746387 10.797983 4.831918 4.287111 4.909646 3.820281 2.428734 2.416620 5.936076 2.838028 1.393814 7.292076 5.852062 2.460135 8.359846 7.139325 1.438047 0.000000 5.428987 6.709093 5.006336 3.693188 3.697400 2.910082 2.892751 6.790510 8.616716 4.259821 7.471962 9.383614 6.271128 2.839612 6.147916 7.402990 2.455171 2.449570 7.211512 1.415289 1.415411 8.254417 8.298754 0.000000 5.665647 7.233659 5.122669 1.394286 6.179234 1.253695 5.231406 4.865742 6.710600 4.972681 5.701886 7.994061 5.800322 3.833151 5.148133 6.987000 4.326177 2.532063 5.868736 3.808353 1.497123 7.067684 7.529820 2.506582 0.000000 6.371106 7.198047 6.099462 6.161411 1.398103 5.239869 1.253679 9.036582 10.819187 5.024727 9.624302 11.248547 7.676239 3.836975 7.920259 8.666742 2.541022 4.319201 9.129350 1.494801 3.800252 10.025302 9.772146 2.495298 4.999737 0.000000 6.592148 8.213492 6.024760 1.483903 8.578359 2.760846 7.649326 3.429410 5.114947 6.402103 4.402525 7.010344 6.075760 5.630951 4.967938 7.169712 6.477057 4.216632 5.148376 6.188736 3.762966 6.404969 7.297111 4.942208 2.446379 7.434587 0.000000 7.826472 8.229040 7.697080 8.562219 1.482137 7.645690 2.728959 11.265261 12.993121 6.513375 11.775455 13.160903 9.363055 5.659995 9.848664 10.201676 4.240631 6.488680 11.122259 3.760194 6.184241 11.890909 11.422143 4.925557 7.431455 2.434529 9.860926 0.000000 2.406310 2.662386 3.490500 5.967767 4.797741 6.953964 6.257329 7.016103 8.106902 1.040020 6.971581 7.512072 3.680548 2.067387 4.667258 4.166177 2.598636 3.339230 5.848688 4.004139 4.518589 6.215225 5.444972 4.786436 5.853491 5.038253 7.411009 6.154041 0.000000 2.970602 4.434603 2.673398 3.457497 7.976930 5.545992 8.197115 2.364994 3.943701 3.906138 2.637448 4.643746 2.181498 4.042749 1.095028 3.463810 5.327265 3.364417 2.174426 5.954642 4.268723 3.479572 3.932756 5.512745 4.399348 7.399498 4.250441 9.424442 4.822839 0.000000 2.928411 2.624678 4.399731 7.014511 8.643818 8.901331 9.858948 6.076667 6.164497 3.696207 5.384747 4.601254 2.179830 5.014322 3.443341 1.094552 6.171960 5.450020 3.926224 7.444521 6.854671 3.471885 2.174720 7.741989 7.648309 8.712457 8.075409 10.019636 3.873183 4.354378 0.000000 4.168624 4.667341 4.426061 6.082763 2.385261 6.214161 4.003518 8.111839 9.608580 2.749228 8.398715 9.495216 5.642875 2.193262 6.281146 6.421216 1.095043 3.451221 7.551732 2.170845 3.924563 8.201644 7.655463 3.440097 5.420240 2.751222 7.551834 3.782158 2.421582 6.054161 6.259455 0.000000 3.253287 4.790482 3.322226 2.361000 6.100446 3.988444 6.195808 3.971139 5.453372 2.667056 4.297953 5.957777 3.193837 2.184684 2.884543 4.302086 3.445275 1.091980 3.832459 3.916401 2.165319 4.824980 4.983175 3.433194 2.738060 5.410375 3.749017 7.564076 3.691062 2.531193 4.916994 4.362447 0.000000 4.986501 5.048921 6.178063 7.575692 10.731062 9.740421 11.664884 5.812035 4.963981 5.671895 4.712481 2.649614 3.414687 6.791083 3.933357 2.159005 8.107184 6.800304 3.452140 9.227257 8.106838 2.183492 1.095355 9.232770 8.527567 10.608372 8.283825 12.157011 6.085810 5.028006 2.508641 8.388840 5.962862 0.000000 6.474048 7.771294 5.926666 4.070439 4.063494 2.607847 2.580086 7.374520 9.262204 5.354198 8.159781 10.224824 7.275946 3.934097 7.042774 8.435357 3.446492 3.441576 8.046258 2.180920 2.181758 9.145825 9.281364 1.094486 2.711115 2.693436 5.092089 5.056097 5.864971 6.333044 8.812316 4.340999 4.335787 10.229265 0.000000 6.631275 7.433826 7.121314 6.601194 12.090118 8.908125 12.352303 3.850188 1.850939 7.346321 2.590695 1.027065 4.779284 7.917932 4.062514 4.528575 9.335406 7.243876 2.654648 10.056217 8.155357 2.059777 3.349659 9.534103 7.908719 11.549153 6.630666 13.572067 8.148107 4.771920 5.492079 9.987320 6.161058 3.671453 10.299822 0.000000 6.618882 7.066531 7.459170 7.673142 12.269117 9.961119 12.834390 5.267844 3.574197 7.297528 3.981042 1.017981 4.779092 8.138401 4.571699 4.012561 9.540668 7.744500 3.391689 10.449874 8.846689 2.077800 2.624032 10.145702 8.865187 11.912293 7.959899 13.737531 7.932175 5.527775 4.731569 10.032333 6.726210 2.403730 11.018119 1.786823 0.000000 6.433261 8.021039 5.911826 2.056135 9.250877 3.809693 8.512200 2.465290 4.091488 6.508416 3.452599 6.156217 5.662279 5.950327 4.420960 6.691589 6.960829 4.581540 4.385532 6.863608 4.431896 5.645793 6.670897 5.720675 3.309419 8.190459 1.098545 10.589132 7.541068 3.777667 7.671834 7.996695 3.890407 7.646341 6.000283 5.699296 7.130554 0.000000 7.339502 8.939871 6.923410 2.127538 8.930638 2.894146 7.888112 4.188579 5.524205 6.925387 4.990101 7.360114 6.754563 6.130500 5.698093 7.737623 6.926877 4.720542 5.747160 6.559433 4.180687 6.873475 7.778043 5.274150 2.822648 7.748908 1.103144 10.177285 7.924392 5.109483 8.630645 8.009827 4.288073 8.699455 5.326122 6.948951 8.259111 1.821667 0.000000 7.100461 8.730648 6.303585 2.130708 8.694016 2.606361 7.569546 4.014603 5.873582 6.995824 5.142190 7.903569 6.766459 6.107974 5.654403 7.954515 6.802521 4.727946 5.938993 6.357703 4.055888 7.269694 8.157882 5.050223 2.659656 7.486476 1.102536 9.899507 7.971131 4.798150 8.843640 7.878107 4.428758 9.178213 5.026243 7.494301 8.879093 1.818480 1.798962 0.000000 8.532913 9.005518 8.463379 8.803118 2.131151 7.713198 2.713699 11.705237 13.391083 7.058316 12.214347 13.588498 9.956886 6.143528 10.395230 10.768431 4.753797 6.865084 11.607557 4.112769 6.445171 12.362689 11.930877 5.137435 7.608750 2.728753 10.054472 1.102826 6.752606 9.981420 10.613480 4.411588 7.939244 12.649390 5.130485 13.976076 14.158111 10.848177 10.256491 10.110190 0.000000 7.929859 8.113115 7.933488 9.280591 2.058277 8.552179 3.794986 11.791257 13.442387 6.658680 12.219321 13.419166 9.538448 6.013177 10.162436 10.274092 4.626916 7.015348 11.455216 4.454418 6.900697 12.130502 11.539770 5.739494 8.231859 3.314661 10.634416 1.098760 6.137150 9.822691 9.977070 3.929549 8.056155 12.211108 6.000048 13.901561 13.937746 11.300132 10.981487 10.726397 1.817107 0.000000 8.192502 8.650190 7.850535 8.749819 2.130534 7.692097 2.709079 11.454898 13.304917 7.066329 12.061808 13.632571 9.776525 6.133884 10.179863 10.713255 4.733740 6.856076 11.485236 4.101853 6.427279 12.347093 11.945347 5.122517 7.578680 2.722294 9.982670 1.102786 6.769383 9.657682 10.582036 4.379398 7.938899 12.734555 5.113504 13.997746 14.260454 10.730682 10.354953 9.901025 1.797328 1.816711 0.000000 0.2486579 0.0924341 0.0713510 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= 301 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 105743 LenC2= 16093 LenP2D= 48466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.38D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1779.86960179851 -1779.10832892230 0.761272876208 -1777.95850984783 1.149819074474 -1780.31663579086 -2.358125943032 -1780.62109622174 -0.304460430882 -1780.70832873253 -0.087232510792 -1780.71056007157 -0.002231339033 -1780.73967274808 -0.029112676515 -1780.74545657350 -0.005783825413 -1780.74584847875 -0.000391905255 -1780.74591804896 -0.000069570211 -1780.74592886240 -0.000010813433 -1780.74593256267 -0.000003700276 -1780.74593377494 -0.000001212271 -1780.74579144962 0.000142325323 -1780.74579539045 -0.000003940832 -1780.74579263026 0.000002760187 -1780.74579601677 -0.000003386511 -1780.74579609325 -0.000000076471 -1780.74579610168 -0.000000008429 -1780.74579610206 -0.000000000387 -1780.74579610217 -0.000000000106 -1780.74579610227 -0.000000000098 -1780.74579610 23 1.776305243863e+03 -9.927648315882e+03 3.497287938347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. -2.91830735e+00 1.97116061e+00 4.63001555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 8 8 8 8 8 7 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 1 1 1 0.014695537 0.091786696 0.071554237 -0.118209214 0.027886216 -0.141268842 0.113305808 -0.152865466 0.001373837 -0.017120284 -0.000917004 -0.007556590 -0.011789182 -0.005782314 -0.014170965 0.064807909 0.003514197 0.029315812 0.043507504 0.018282034 0.051834705 0.069921626 -0.063455452 -0.020364044 -0.044098334 0.007166898 0.084645792 0.029097440 0.039643227 0.001233869 -0.020568774 0.043631261 -0.051231091 -0.003660397 -0.003130980 0.013634224 -0.035465664 0.006790716 0.054758067 -0.006245664 -0.002296631 -0.003193518 0.014089337 -0.016310055 0.007821424 0.002359727 0.006313451 -0.018396823 -0.008420201 -0.002547593 -0.007984744 -0.006680542 -0.008301011 -0.002029037 -0.003641867 0.014074857 -0.021109247 0.009343726 0.008114052 0.005066040 0.009579593 -0.002231462 0.008111351 -0.002479221 -0.001285716 0.007744704 -0.000922215 -0.003466393 0.009671318 0.007155291 0.001093846 0.006160355 -0.050941232 0.005500169 -0.028837155 -0.036265179 -0.022427046 -0.038378649 -0.009545245 -0.006570601 0.002336458 -0.001987011 0.001900715 -0.005531958 -0.007265902 -0.009148367 0.001038806 -0.006923548 0.004856599 0.000791756 0.000477263 -0.001224490 0.001059575 -0.000458093 0.000823849 0.000203368 0.001512686 0.005552460 0.000297800 -0.002985199 0.002036772 0.001276542 -0.000936119 0.000037080 -0.001022023 0.004725678 -0.001034905 -0.006691611 -0.007025203 0.007899483 -0.004072235 0.004141839 -0.004104786 0.003604706 0.003318687 -0.000609471 0.005334618 0.004823171 -0.005713046 0.000845514 0.000413489 0.006212736 0.003333579 0.001485540 0.006822369 -0.001588430 0.004872435 0.003483106 0.000378505 0.152865466 0.032458989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1780.84290741204 -1780.84294723391 -0.000039821872 -1780.84292885656 0.000018377355 -1780.84294763409 -0.000018777531 -1780.84294851131 -0.000000877226 -1780.84294856818 -0.000000056863 -1780.84294861748 -0.000000049304 -1780.84294862023 -0.000000002751 -1780.84294862064 -0.000000000410 -1780.84294862066 -0.000000000015 -1780.84294862 10 1.773641458136e+03 -9.687894993552e+03 3.379747445264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -88.309870 -18.818587 -18.817491 -18.816912 -18.811710 -18.787988 -18.785687 -18.768569 -18.764467 -14.230620 -14.061049 -14.053589 -10.039196 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0.705414 0.707955 0.722336 0.732996 0.740448 0.762546 0.770789 0.772371 0.779980 0.794427 0.804004 0.810254 0.812887 0.823142 0.833841 0.841553 0.846827 0.852964 0.861343 0.875005 0.886297 0.892856 0.907715 0.921509 0.941656 0.960071 0.965006 0.969976 0.989996 0.998808 1.002301 1.033914 1.036748 1.038028 1.054082 1.071341 1.075644 1.086490 1.101660 1.106912 1.111966 1.130770 1.148446 1.162102 1.165930 1.186667 1.222934 1.263910 1.297928 1.315393 1.347994 1.365849 1.379428 1.390858 1.412874 1.432622 1.501193 1.549245 1.570929 1.649374 1.663420 1.729745 1.734193 1.742684 5.050972 5.078485 5.130148 7.386624 22.217110 22.245870 22.472769 22.497938 22.506564 22.507682 22.517566 22.538839 22.579763 22.600161 22.614279 22.657952 22.684719 22.701788 22.730455 22.775170 31.329669 31.447904 31.489266 41.409610 41.423387 41.437300 41.496814 41.505329 41.539750 41.544298 41.550764 191.631253 121.097956 29.116972 29.116046 29.116600 29.116027 29.118593 29.118881 29.117001 29.117040 22.047072 22.045364 22.046915 15.955869 15.955901 15.956845 15.954125 15.952719 15.955362 15.952919 15.954556 15.954516 15.958481 15.953347 15.958189 15.953108 15.953323 15.952459 15.953095 18.406467 17.467918 17.474821 17.477090 2.476493 2.487871 2.491148 2.583100 2.782263 2.818604 2.818855 1.886152 2.851725 1.862881 1.693143 1.632825 1.898526 1.818578 1.671551 1.836301 2.014406 1.649342 1.768060 2.218786 1.567791 1.599878 1.714910 2.046536 1.626175 1.529007 1.660680 1.863188 2.091905 1.593166 1.665994 1.673801 1.974746 1.948471 1.441626 1.875906 1.521796 1.340682 1.926467 1.323938 1.729681 1.332720 2.110387 2.314204 1.947353 1.403462 2.012505 1.539804 1.121724 1.393737 1.483860 1.340952 1.472141 1.367319 1.556939 1.378624 2.165062 2.162083 1.594040 1.598249 2.041964 2.131395 2.349682 2.197571 2.268930 2.246643 2.223231 2.394388 2.441570 1.654354 2.394749 1.679976 2.443482 1.805103 2.420922 2.778377 1.782264 2.156370 2.056714 1.816827 2.623296 2.792901 2.195657 2.713058 2.151607 1.755360 2.013140 2.115431 2.648764 1.359203 2.032393 1.711643 1.274303 1.620924 1.735489 1.612810 1.526904 1.476265 1.891524 2.384023 1.628766 1.661699 2.195802 1.574801 1.095846 1.851871 1.635527 1.681282 1.705713 2.151921 1.749502 1.599675 1.398951 1.574026 1.889229 1.239236 1.905176 1.689186 1.520876 1.790157 1.508733 1.856574 1.491487 1.448410 1.457988 1.588155 1.832089 1.676912 1.468086 1.574130 1.788098 1.457911 1.649620 1.688707 1.776831 1.885335 2.084789 2.008821 2.086377 1.913776 1.990480 2.483239 1.813336 1.643972 2.040827 1.722069 1.821581 2.053636 2.028933 1.864941 1.681394 2.061394 1.813263 2.864587 2.318107 2.119362 2.045185 2.576004 2.347123 1.801046 1.981054 2.185285 2.361524 1.669933 1.848547 2.148844 2.150803 2.843616 1.973395 2.360441 2.404369 2.405046 2.515043 2.621192 2.992155 2.380095 2.353622 2.946604 2.632306 2.376751 2.206015 2.609858 2.287957 2.584630 2.612399 2.514788 2.591759 2.339816 2.483946 2.504900 2.454656 2.334538 2.557605 2.516122 2.548834 2.633789 2.683634 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0.85883 0.98834 0.94250 0.88026 1.20183 1.20848 0.18625 0.40287 0.40471 1.13273 0.85889 0.98337 0.94147 1.19654 1.11180 0.98813 0.36641 0.37606 0.30296 1.15981 0.83034 0.86399 0.91477 1.01173 0.85395 1.04069 0.25324 0.24428 0.39543 1.15965 0.83049 0.89123 0.65148 0.95639 0.98420 0.97073 0.07946 0.23672 0.21082 1.15908 0.83128 0.82155 0.76761 0.99857 1.08375 1.06221 0.22823 0.35952 0.33793 1.17437 0.81392 0.74355 0.58831 0.88579 0.87446 0.83505 -0.00112 0.07105 0.08219 1.17437 0.81400 0.76358 0.32812 0.83129 0.88954 0.85882 -0.12413 0.01804 -0.00366 1.17436 0.81393 0.75514 0.58811 0.96557 0.83455 0.82160 0.19544 0.11513 0.07427 1.17441 0.81401 0.76007 0.54889 0.89383 0.86056 0.84998 0.00539 0.19114 0.11663 1.17438 0.81391 0.75198 0.60664 0.90265 0.86418 0.84161 0.13635 0.19792 0.19934 1.17438 0.81382 0.75606 0.59285 0.93728 0.85846 0.81345 0.17142 0.16440 0.14323 1.17427 0.81399 0.75576 0.36477 0.89087 0.83515 0.87626 -0.12119 0.08291 0.06675 1.17434 0.81389 0.75527 0.44863 0.90109 0.85857 0.85546 -0.18794 0.03670 0.04649 1.17434 0.81387 0.75489 0.45739 0.92265 0.85686 0.83558 -0.23309 0.04924 0.09139 1.17444 0.81399 0.77273 0.32381 0.88642 0.84724 0.82212 -0.09416 0.03837 0.05570 1.17432 0.81412 0.74842 0.54884 0.92740 0.84960 0.85618 0.16665 0.12349 0.14402 1.17439 0.81386 0.75318 0.62799 0.96551 0.82689 0.80991 0.19739 0.15880 0.16942 1.17459 0.81382 0.80202 0.25014 0.82386 0.81950 0.80994 0.09559 0.10756 0.13147 1.17460 0.81381 0.80162 0.25817 0.88005 0.80334 0.76852 0.08913 0.11498 0.13046 1.17437 0.81429 0.75100 0.68847 0.98358 0.79000 0.85603 0.19578 0.12311 0.13735 1.17437 0.81431 0.75215 0.67257 0.86612 0.83975 0.92194 0.13560 0.14243 0.17895 0.49128 0.20299 0.49601 0.16147 0.50546 0.20530 0.50855 0.21344 0.51095 0.19639 0.51156 0.24455 0.50350 0.18627 0.46560 0.16106 0.49166 0.18502 0.50986 0.22273 0.51077 0.25306 0.50888 0.24467 0.50948 0.24539 0.51289 0.25324 0.50931 0.24363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O O O O N 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 H H H 0.917497 -0.527735 -0.493320 -0.291722 -0.291748 -0.239773 -0.237528 -0.206822 -0.258348 -0.568226 0.028834 -0.649751 -0.067577 0.450034 -0.338087 -0.214915 -0.488952 -0.425357 0.260455 0.297504 0.276904 0.359333 -0.353038 -0.497340 0.171505 0.165316 -0.513971 -0.498188 0.305728 0.342519 0.289239 0.278007 0.292654 0.243892 0.310225 0.373337 0.323322 0.267416 0.236170 0.246448 0.245129 0.233865 0.247065 0.00000 -3.12482409e+00 9.70693651e-01 8.12473682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9425 2.4673 2.0651 8.5694 -146.7310 -159.4634 -174.7734 12.3071 -25.9783 -15.3150 13.5916 0.8592 -14.4508 12.3071 -25.9783 -15.3150 -327.5967 131.1094 93.0841 76.2997 -87.4613 64.5496 58.1718 32.1541 -69.0038 -32.9850 -7911.6317 -5678.3782 -3359.2283 -1933.0855 -393.6868 -2006.2728 1302.5292 162.3228 1422.3903 -2165.4958 -1875.5373 -1363.3739 162.1614 -95.2617 -570.5483 0 -1780.8429486 9.683E-9 4.771E-5 10.1050063,0.6387937,-10.7437999,9.1500082,-19.3142072,-11.3863343 C01 [X(C16H15N3O8S1)] -3.1248241 0.9706937 0.8124737 @ 0.000172689 0.000246243 -0.000048774 0.000012545 -0.000018733 0.000053040 -0.000036259 0.000045625 0.000052403 -0.000038813 0.000005472 0.000006514 -0.000033348 0.000035455 0.000036132 0.000053450 0.000009711 0.000023401 0.000042312 0.000021872 0.000054423 0.000036264 -0.000032723 -0.000021988 -0.000010911 -0.000012667 0.000027535 0.000059050 -0.000174484 -0.000130727 -0.000002873 0.000029093 -0.000022269 -0.000004218 -0.000007342 0.000037437 -0.000111375 -0.000046987 0.000111776 -0.000086429 0.000077623 -0.000059505 0.000027435 0.000016180 -0.000028547 -0.000009033 0.000018043 -0.000045464 -0.000066756 -0.000016017 -0.000020700 0.000002674 -0.000003213 0.000042289 0.000020673 -0.000022498 0.000021206 0.000021186 0.000007888 0.000065221 -0.000026273 -0.000047345 0.000016170 -0.000024983 0.000004793 -0.000031642 0.000009259 -0.000018816 0.000010729 0.000019790 0.000023842 -0.000028547 -0.000026173 0.000007013 -0.000033973 -0.000008439 -0.000056048 -0.000125188 0.000037709 -0.000074868 -0.000083977 -0.000011299 -0.000015837 -0.000002197 -0.000014947 -0.000075930 0.000044246 -0.000012754 -0.000001878 0.000010460 0.000008542 -0.000005040 -0.000003978 -0.000001139 0.000001632 0.000002249 0.000013636 0.000013203 -0.000013911 -0.000007621 -0.000009211 0.000007237 -0.000001231 -0.000000361 0.000002034 0.000015628 -0.000003828 -0.000012111 -0.000012562 0.000000882 -0.000006256 -0.000020477 0.000026374 0.000036244 -0.000013752 -0.000001941 0.000033652 0.000021664 0.000029215 0.000016765 0.000000039 0.000018618 0.000008113 -0.000002933 0.000007624 -0.000001071 0.000010053 -0.000000634 0.000001547 394.2514999999998 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000289859 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H15N3O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2514999999998 0 1 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31381.inp" -scrdir="/scratch/" chk=000289859-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289859 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 32 16 16 16 16 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000067 0.069171 0.023949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.455798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.6630992625 318 744 318 106 106 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2514999999998 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631479 0.000000 1.627708 2.869555 0.000000 5.341837 6.958704 4.869038 0.000000 6.429945 6.949202 6.345813 7.225677 0.000000 6.863147 8.418615 6.212254 2.333723 6.551594 0.000000 7.465623 8.377721 7.048819 6.529104 2.330238 5.168447 0.000000 5.310262 6.707372 4.945421 3.531970 9.835326 5.743646 9.632543 0.000000 6.461774 7.579130 6.551483 5.333010 11.526002 7.597729 11.494041 2.276267 0.000000 1.991027 2.855042 2.984752 4.975732 5.072876 6.127284 6.168873 6.032079 7.182002 0.000000 5.266686 6.487161 5.266103 4.365201 10.311206 6.675619 10.325238 1.290378 1.310755 6.031421 0.000000 6.067188 6.712430 6.752717 6.764507 11.682483 9.074414 12.128272 4.250606 2.627515 6.788805 2.963190 0.000000 1.870128 2.827574 2.822179 5.061837 7.911694 7.043867 8.697897 4.121699 4.795229 3.007353 3.725412 4.197585 0.000000 2.890888 4.032156 3.178467 4.149940 4.178365 4.896436 4.895980 5.985134 7.449492 1.421544 6.254250 7.513536 3.896075 0.000000 2.821065 4.072318 3.094523 4.174499 8.380476 6.342383 8.806828 2.732137 3.645736 3.805423 2.452488 3.759934 1.390188 4.282825 0.000000 2.827683 3.091193 4.085195 6.213098 8.772504 8.236448 9.745611 5.016163 5.084382 3.713038 4.291154 3.709946 1.416076 4.853740 2.464044 0.000000 3.945767 4.811636 4.033842 5.014518 2.759031 5.142559 3.705866 7.244314 8.820760 2.485508 7.612941 8.930640 5.227510 1.419858 5.655355 6.147349 0.000000 3.421674 4.874899 3.369734 2.734208 5.033699 3.697374 5.127682 4.929700 6.529173 2.441122 5.354626 7.006893 3.892721 1.419027 3.802296 5.004897 2.451655 0.000000 4.140508 5.205470 4.491894 4.686515 9.644345 6.996435 9.971189 2.372479 2.386321 4.990368 1.460164 2.473954 2.411683 5.490106 1.417650 2.832144 6.894807 4.872149 0.000000 5.116625 6.130758 4.887924 4.831024 2.396749 4.323684 2.443375 7.593238 9.334093 3.768472 8.142231 9.768361 6.276579 2.454961 6.459097 7.304193 1.415307 2.824925 7.644396 0.000000 4.703980 6.161804 4.319494 2.387152 4.843720 2.445024 4.306975 5.417511 7.206348 3.738864 6.077828 8.051406 5.206733 2.454886 4.906396 6.368984 2.829942 1.410594 5.879984 2.447175 0.000000 4.699057 5.401410 5.421267 5.925869 10.414733 8.218020 10.944045 3.696919 2.854830 5.491096 2.538896 1.368728 2.829184 6.251458 2.495338 2.473789 7.664395 5.836067 1.445308 8.554435 6.964267 0.000000 4.128285 4.461158 5.205775 6.566673 9.973602 8.746388 10.797983 4.831918 4.287111 4.909646 3.820281 2.428735 2.416621 5.936076 2.838029 1.393814 7.292076 5.852062 2.460135 8.359846 7.139325 1.438047 0.000000 5.428987 6.709094 5.006336 3.693189 3.697399 2.910081 2.892751 6.790510 8.616716 4.259822 7.471963 9.383614 6.271128 2.839613 6.147917 7.402991 2.455171 2.449570 7.211512 1.415290 1.415411 8.254418 8.298755 0.000000 5.665647 7.233659 5.122669 1.394286 6.179234 1.253695 5.231406 4.865741 6.710600 4.972681 5.701886 7.994061 5.800322 3.833152 5.148133 6.987001 4.326176 2.532063 5.868736 3.808354 1.497123 7.067684 7.529821 2.506582 0.000000 6.371107 7.198047 6.099463 6.161412 1.398103 5.239868 1.253679 9.036582 10.819187 5.024727 9.624302 11.248548 7.676239 3.836975 7.920260 8.666742 2.541022 4.319201 9.129351 1.494801 3.800253 10.025303 9.772147 2.495298 4.999737 0.000000 6.592148 8.213492 6.024759 1.483902 8.578358 2.760847 7.649326 3.429410 5.114946 6.402103 4.402525 7.010344 6.075761 5.630952 4.967938 7.169712 6.477056 4.216631 5.148377 6.188736 3.762965 6.404970 7.297112 4.942209 2.446379 7.434587 0.000000 7.826472 8.229040 7.697080 8.562220 1.482138 7.645690 2.728959 11.265260 12.993121 6.513375 11.775455 13.160903 9.363055 5.659995 9.848663 10.201676 4.240631 6.488680 11.122259 3.760194 6.184242 11.890909 11.422143 4.925557 7.431455 2.434529 9.860926 0.000000 2.406310 2.662386 3.490500 5.967768 4.797740 6.953964 6.257328 7.016103 8.106902 1.040020 6.971581 7.512073 3.680548 2.067386 4.667258 4.166177 2.598636 3.339231 5.848688 4.004139 4.518589 6.215226 5.444973 4.786436 5.853491 5.038253 7.411009 6.154041 0.000000 2.970602 4.434603 2.673398 3.457497 7.976930 5.545992 8.197115 2.364994 3.943700 3.906139 2.637448 4.643746 2.181498 4.042750 1.095028 3.463810 5.327265 3.364418 2.174426 5.954643 4.268724 3.479572 3.932756 5.512745 4.399348 7.399499 4.250441 9.424443 4.822839 0.000000 2.928412 2.624679 4.399732 7.014511 8.643818 8.901332 9.858948 6.076667 6.164497 3.696207 5.384746 4.601254 2.179830 5.014322 3.443341 1.094551 6.171960 5.450021 3.926223 7.444521 6.854671 3.471885 2.174719 7.741989 7.648310 8.712458 8.075409 10.019637 3.873184 4.354378 0.000000 4.168625 4.667342 4.426062 6.082764 2.385260 6.214161 4.003517 8.111839 9.608580 2.749228 8.398715 9.495217 5.642875 2.193262 6.281146 6.421216 1.095043 3.451221 7.551733 2.170844 3.924563 8.201645 7.655464 3.440097 5.420240 2.751222 7.551834 3.782157 2.421582 6.054162 6.259456 0.000000 3.253287 4.790483 3.322226 2.361000 6.100445 3.988444 6.195808 3.971139 5.453372 2.667056 4.297953 5.957778 3.193837 2.184684 2.884544 4.302087 3.445275 1.091979 3.832460 3.916400 2.165318 4.824981 4.983176 3.433194 2.738059 5.410375 3.749017 7.564075 3.691062 2.531194 4.916995 4.362447 0.000000 4.986501 5.048922 6.178063 7.575692 10.731062 9.740422 11.664885 5.812035 4.963982 5.671895 4.712481 2.649613 3.414687 6.791083 3.933357 2.159005 8.107184 6.800304 3.452140 9.227257 8.106838 2.183492 1.095355 9.232771 8.527568 10.608373 8.283825 12.157011 6.085811 5.028006 2.508641 8.388841 5.962863 0.000000 6.474048 7.771293 5.926666 4.070440 4.063494 2.607847 2.580086 7.374520 9.262203 5.354198 8.159781 10.224824 7.275945 3.934097 7.042774 8.435358 3.446491 3.441576 8.046258 2.180920 2.181758 9.145826 9.281364 1.094486 2.711115 2.693436 5.092089 5.056097 5.864971 6.333044 8.812316 4.340998 4.335786 10.229265 0.000000 6.631275 7.433827 7.121314 6.601194 12.090118 8.908125 12.352303 3.850189 1.850940 7.346321 2.590695 1.027065 4.779284 7.917932 4.062514 4.528575 9.335406 7.243876 2.654648 10.056218 8.155356 2.059776 3.349660 9.534103 7.908719 11.549154 6.630666 13.572067 8.148108 4.771919 5.492078 9.987321 6.161059 3.671453 10.299823 0.000000 6.618882 7.066531 7.459169 7.673142 12.269116 9.961119 12.834390 5.267845 3.574198 7.297527 3.981042 1.017981 4.779092 8.138400 4.571699 4.012560 9.540667 7.744500 3.391689 10.449874 8.846688 2.077799 2.624032 10.145702 8.865186 11.912293 7.959899 13.737530 7.932174 5.527774 4.731568 10.032333 6.726210 2.403729 11.018118 1.786823 0.000000 6.433261 8.021038 5.911825 2.056134 9.250877 3.809694 8.512199 2.465290 4.091487 6.508416 3.452599 6.156217 5.662279 5.950327 4.420959 6.691589 6.960828 4.581539 4.385531 6.863608 4.431895 5.645793 6.670897 5.720675 3.309418 8.190459 1.098545 10.589131 7.541068 3.777666 7.671834 7.996695 3.890407 7.646341 6.000283 5.699296 7.130553 0.000000 7.339501 8.939871 6.923409 2.127537 8.930637 2.894147 7.888112 4.188579 5.524204 6.925386 4.990102 7.360114 6.754563 6.130500 5.698093 7.737623 6.926876 4.720541 5.747160 6.559433 4.180686 6.873475 7.778043 5.274150 2.822647 7.748907 1.103144 10.177285 7.924391 5.109483 8.630645 8.009826 4.288073 8.699455 5.326122 6.948951 8.259110 1.821667 0.000000 7.100461 8.730648 6.303584 2.130708 8.694016 2.606362 7.569546 4.014603 5.873582 6.995824 5.142190 7.903569 6.766459 6.107975 5.654403 7.954515 6.802521 4.727946 5.938993 6.357703 4.055888 7.269695 8.157883 5.050223 2.659656 7.486476 1.102536 9.899507 7.971131 4.798150 8.843640 7.878107 4.428758 9.178213 5.026243 7.494301 8.879094 1.818480 1.798963 0.000000 8.532913 9.005518 8.463378 8.803118 2.131151 7.713198 2.713699 11.705237 13.391083 7.058316 12.214346 13.588498 9.956886 6.143527 10.395230 10.768431 4.753797 6.865084 11.607557 4.112769 6.445171 12.362690 11.930877 5.137435 7.608750 2.728752 10.054472 1.102826 6.752606 9.981421 10.613480 4.411587 7.939243 12.649390 5.130485 13.976077 14.158110 10.848177 10.256491 10.110190 0.000000 7.929859 8.113115 7.933488 9.280592 2.058277 8.552179 3.794986 11.791257 13.442387 6.658680 12.219322 13.419167 9.538448 6.013177 10.162437 10.274092 4.626917 7.015349 11.455217 4.454418 6.900698 12.130503 11.539770 5.739494 8.231859 3.314661 10.634416 1.098760 6.137151 9.822691 9.977071 3.929549 8.056155 12.211109 6.000048 13.901561 13.937745 11.300132 10.981487 10.726397 1.817106 0.000000 8.192502 8.650190 7.850535 8.749820 2.130535 7.692097 2.709079 11.454898 13.304917 7.066330 12.061808 13.632571 9.776525 6.133884 10.179863 10.713256 4.733740 6.856076 11.485237 4.101853 6.427279 12.347094 11.945347 5.122517 7.578681 2.722295 9.982670 1.102786 6.769383 9.657683 10.582037 4.379398 7.938899 12.734555 5.113504 13.997747 14.260454 10.730682 10.354953 9.901025 1.797329 1.816712 0.000000 C16H15N3O8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2514999999998 AuxInfo=1/0/N:27,28,16,23,24,18,17,15,21,20,14,13,22,19,25,26,12,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(6,7)(9,10)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:43SO1O1OOO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;;s1;s10;s13;s13;s14;s14;s11s15;s17;s18;s12s19;s16s22;s20s21;s4s6s21;s5s7s20;s4;s5;s10;s15;s16;s17;s18;s23;s24;s12;s12;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2486578 0.0924341 0.0713510 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= 20503 NPrTT= 105743 LenC2= 16093 LenP2D= 48466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.38D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1779.88173850610 -1778.16710356256 1.714634943548 -1777.41369364666 0.753409915899 -1777.94164512774 -0.527951481080 -1778.43084321515 -0.489198087411 -1780.72610870765 -2.295265492503 -1780.69393182492 0.032176882734 -1780.68911170044 0.004820124475 -1780.83222150128 -0.143109800838 -1780.83526355042 -0.003042049138 -1780.84190958630 -0.006646035879 -1780.84271934118 -0.000809754883 -1780.84292464538 -0.000205304205 -1780.84295702709 -0.000032381700 -1780.84296057875 -0.000003551664 -1780.84296673163 -0.000006152879 -1780.84297413799 -0.000007406358 -1780.84296809627 0.000006041720 -1780.84297429090 -0.000006194638 -1780.84297480137 -0.000000510465 -1780.84297482226 -0.000000020895 -1780.84297482319 -0.000000000922 -1780.84297482351 -0.000000000326 -1780.84297482361 -0.000000000102 -1780.84297482364 -0.000000000028 -1780.84297482359 0.000000000048 -1780.84297482 26 1.773641305901e+03 -9.687894867672e+03 3.379747487685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 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= 660000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 1.10D+03 1.37D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 7.63D+02 6.13D+00. 129 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.16D+00 1.89D-01. 129 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.09D-03 3.38D-03. 116 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 5.82D-07 5.24D-05. 28 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 5.80D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.17D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 663 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.684 -1.871 309.254 21.688 16.574 147.418 737.241 52.460 760.363 78.104 76.724 349.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7072.700S 2018-04-13T03:51:53.000+02:00 -88.30987 -18.81858 -18.81748 -18.81692 -18.81171 -18.78800 -18.78568 -18.76856 -18.76447 -14.23062 -14.06105 -14.05360 -10.03919 -10.03513 -10.02316 -10.00285 -9.98233 -9.97453 -9.96885 -9.96793 -9.96027 -9.95772 -9.94751 -9.94632 -9.94545 -9.94013 -9.93633 -9.93323 -7.90147 -5.92159 -5.91950 -5.91836 -1.12509 -1.01721 -1.01174 -0.98927 -0.96921 -0.93916 -0.93451 -0.90406 -0.90031 -0.86531 -0.83456 -0.80042 -0.77664 -0.73621 -0.73384 -0.69806 -0.67591 -0.67199 -0.65825 -0.65297 -0.60908 -0.60353 -0.58242 -0.57281 -0.54201 -0.53553 -0.51645 -0.51127 -0.50355 -0.49126 -0.48758 -0.48083 -0.47711 -0.46949 -0.45780 -0.44984 -0.44311 -0.43886 -0.43788 -0.43265 -0.43076 -0.42537 -0.40933 -0.40754 -0.40591 -0.39887 -0.39617 -0.38532 -0.38079 -0.37736 -0.37318 -0.36434 -0.35075 -0.34667 -0.34560 -0.33380 -0.31518 -0.30729 -0.29013 -0.28743 -0.28396 -0.28360 -0.27976 -0.26796 -0.26687 -0.26261 -0.26169 -0.25977 -0.25860 -0.25314 -0.23860 -0.23745 -0.23388 -0.21955 -0.15593 -0.13307 -0.10522 -0.09294 -0.08316 -0.07692 -0.04249 -0.02133 -0.01345 -0.00233 0.01391 0.02753 0.03250 0.04191 0.04813 0.05487 0.05876 0.07081 0.08627 0.09433 0.09762 0.10896 0.11075 0.11973 0.12639 0.13605 0.14104 0.14258 0.14971 0.15349 0.16686 0.16847 0.17074 0.17711 0.17867 0.18465 0.19315 0.19867 0.20691 0.21136 0.21320 0.21759 0.22285 0.22647 0.23396 0.23524 0.24273 0.24849 0.24911 0.25859 0.26503 0.27196 0.28015 0.28267 0.28888 0.29362 0.29521 0.29785 0.30212 0.30560 0.30775 0.31623 0.32184 0.32714 0.33319 0.33930 0.34161 0.34563 0.34883 0.35329 0.35966 0.36485 0.36833 0.37316 0.37783 0.38116 0.38773 0.39832 0.40621 0.41117 0.42197 0.42621 0.43860 0.44532 0.44841 0.46345 0.46564 0.47333 0.47878 0.48286 0.49252 0.49619 0.49922 0.51138 0.51887 0.53586 0.54313 0.56145 0.56922 0.57342 0.57713 0.58871 0.59315 0.61001 0.61129 0.61780 0.62317 0.62909 0.64250 0.65840 0.67163 0.67547 0.67856 0.68323 0.69071 0.69948 0.70539 0.70797 0.72234 0.73301 0.74047 0.76254 0.77079 0.77236 0.77999 0.79443 0.80401 0.81026 0.81289 0.82316 0.83385 0.84156 0.84685 0.85299 0.86137 0.87502 0.88628 0.89285 0.90772 0.92151 0.94167 0.96008 0.96502 0.96998 0.98998 0.99879 1.00228 1.03393 1.03674 1.03802 1.05410 1.07135 1.07564 1.08654 1.10167 1.10694 1.11194 1.13078 1.14841 1.16212 1.16593 1.18667 1.22292 1.26391 1.29795 1.31542 1.34798 1.36586 1.37943 1.39085 1.41287 1.43264 1.50120 1.54925 1.57092 1.64936 1.66342 1.72975 1.73419 1.74268 5.05097 5.07849 5.13012 7.38661 22.21711 22.24587 22.47277 22.49794 22.50656 22.50768 22.51756 22.53884 22.57976 22.60017 22.61428 22.65795 22.68472 22.70179 22.73046 22.77517 31.32967 31.44791 31.48926 41.40960 41.42339 41.43730 41.49682 41.50533 41.53975 41.54430 41.55076 191.63125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O O O O N 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 H H H 0.917501 -0.527740 -0.493287 -0.291707 -0.291733 -0.239735 -0.237567 -0.206853 -0.258334 -0.568093 0.028768 -0.649897 -0.067733 0.449635 -0.338119 -0.214770 -0.488633 -0.425203 0.260642 0.297438 0.276794 0.359501 -0.353081 -0.497227 0.171427 0.165399 -0.513982 -0.498251 0.305735 0.342439 0.289228 0.277955 0.292574 0.243908 0.310165 0.373370 0.323331 0.267436 0.236180 0.246443 0.245135 0.233873 0.247068 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 27 28 S O O O O O O O O N N N C C C C C C C C C C C C C C C C 0.917501 -0.527740 -0.493287 -0.291707 -0.291733 -0.239735 -0.237567 -0.206853 -0.258334 -0.262358 0.028768 0.046803 -0.067733 0.449635 0.004320 0.074458 -0.210679 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