Gaussian 09 GINC-KIMIK2023 CBGUSER 000229229 EM64L-G09RevD.01 5-Jan-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 346.25329999999974 0 1 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9318.inp" -scrdir="/scratch/" chk=000229229.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 000229229 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 32 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R45 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 5 6 7 10 12 23 13 24 14 25 8 30 20 19 34 35 17 18 15 16 20 13 14 15 16 26 27 21 28 22 29 21 22 31 32 33 36 37 38 39 40 41 42 43 44 1.4402 1.4518 1.7586 1.6982 1.3873 1.4547 1.3745 1.4512 1.3683 1.4519 1.35 1.0294 1.3058 1.3876 1.0051 1.0048 1.4057 1.4056 1.4055 1.3953 1.4806 1.4205 1.4093 1.3967 1.4112 1.0868 1.0872 1.3867 1.0977 1.3858 1.0986 1.4193 1.4208 1.097 1.0862 1.0857 1.0942 1.0971 1.0913 1.094 1.094 1.0971 1.0954 1.0931 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 5 5 5 6 6 7 12 13 14 1 1 8 7 19 19 34 1 1 17 15 15 16 2 2 13 3 3 12 4 4 12 11 11 13 11 11 14 10 10 21 10 10 22 9 9 21 8 8 11 17 17 19 18 18 19 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 10 7 10 10 23 24 25 8 30 30 20 34 35 35 17 18 18 16 20 20 13 14 14 12 15 15 12 16 16 13 26 26 14 27 27 21 28 28 22 29 29 21 22 22 11 31 31 19 32 32 19 33 33 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.5312 108.1294 111.5263 100.5244 110.6241 104.8941 114.155 117.6443 118.688 114.0192 122.6548 122.7645 121.6296 120.5286 120.5972 116.0203 120.5803 119.944 119.4757 120.7858 120.5895 118.6129 122.2301 119.326 118.2328 113.9473 124.7905 121.255 127.2336 111.9764 120.7834 119.3225 119.1393 121.5353 119.6192 121.7965 118.582 120.8766 119.6928 119.4297 120.9744 119.4672 119.5584 119.9674 119.9496 120.0547 118.2396 126.5524 115.2072 119.3515 120.1735 120.475 119.2669 120.3071 120.4248 101.9759 109.5865 110.4739 111.1576 111.9403 111.3255 110.3129 110.3593 101.6255 111.7424 111.0526 111.3192 101.6977 109.7425 110.2509 112.0606 112.0188 110.7239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 5 5 6 6 7 7 23 23 12 12 12 24 24 13 13 13 25 25 14 14 14 1 30 7 7 34 34 35 35 1 1 18 18 1 1 17 17 16 16 20 20 15 15 20 20 15 15 16 16 2 2 14 14 2 2 13 13 3 3 12 12 4 4 12 12 10 10 28 28 10 10 29 29 9 9 22 22 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 12 12 23 23 23 13 13 24 24 24 14 14 25 25 25 8 8 20 20 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 8 30 8 30 8 30 17 18 17 18 17 18 13 14 36 37 38 12 15 39 40 41 12 16 42 43 44 20 20 11 31 21 22 21 22 21 28 21 28 22 29 22 29 13 26 13 26 14 27 14 27 8 31 8 31 3 15 3 15 4 16 4 16 11 26 11 26 11 27 11 27 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 58.9437 -112.6742 -175.0165 13.3655 -60.1737 128.2083 -42.4399 137.6041 -178.0493 1.9947 74.3701 -105.5858 -62.8367 122.5381 -176.608 65.5458 -57.4706 178.5544 -0.4843 61.8681 -62.0967 179.7224 -0.0764 -179.1387 174.856 -66.3401 55.8779 -176.4296 -4.822 -179.1665 0.5067 -10.9472 170.9896 -171.0642 10.8727 -179.9547 -0.2992 0.0014 179.657 -179.9974 -0.0626 0.0461 179.9809 -0.3831 -179.7721 -179.1154 1.4957 0.1531 179.5936 178.9099 -1.6495 -40.6252 139.665 140.6154 -39.0944 5.9919 -174.9316 -179.3266 -0.2501 -4.1334 174.8544 -178.9736 0.0143 179.4056 -1.2206 0.4332 179.8071 179.1633 -0.2952 0.0323 -179.4262 -0.1177 179.8901 -179.7742 0.2336 0.0246 179.6303 -179.9102 -0.3044 -177.8731 2.1191 0.188 -179.8198 177.9197 -1.6856 -0.1417 -179.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14873 LenP2D= 44987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.56D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00333 0.00402 0.00710 0.00796 0.00922 0.01019 0.01226 0.01539 0.01715 0.01752 0.01764 0.01840 0.01856 0.01872 0.01930 0.01951 0.02013 0.02023 0.02033 0.02035 0.02075 0.02083 0.02091 0.02110 0.02161 0.02170 0.02203 0.02376 0.02733 0.02886 0.03042 0.04563 0.05690 0.09964 0.10071 0.10197 0.10433 0.10525 0.10610 0.10726 0.10927 0.12769 0.12880 0.15739 0.15814 0.15910 0.15957 0.15979 0.15986 0.15995 0.15997 0.16000 0.16005 0.16009 0.16020 0.16026 0.16057 0.16173 0.16234 0.16500 0.16694 0.17310 0.18512 0.19427 0.21765 0.22001 0.22268 0.23412 0.23488 0.23672 0.24264 0.24565 0.24661 0.24991 0.25020 0.25090 0.25667 0.25862 0.27058 0.29342 0.32816 0.33674 0.33841 0.33943 0.33985 0.34009 0.34027 0.34165 0.34304 0.34341 0.34375 0.34505 0.34695 0.35138 0.35235 0.35254 0.35311 0.35519 0.35914 0.37869 0.38464 0.39545 0.39823 0.41008 0.41986 0.43282 0.43474 0.43879 0.44369 0.44702 0.45751 0.45920 0.46145 0.46598 0.46795 0.46868 0.47239 0.47968 0.48558 0.50259 0.51150 0.57810 0.66190 0.67396 0.91028 RFO step: Lambda=-5.05121544D-08. 1 2 3 0.00246824 0.00000163 0.00000000 0.00000064 0.00000010 0.00000010 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 R45 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 A73 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 3.07539 3.08430 3.73039 3.50333 2.65483 2.79976 2.65535 2.77192 2.65830 2.79646 2.57228 1.98057 2.49598 2.62457 1.92011 1.92014 2.65866 2.65946 2.68757 2.67536 2.76916 2.70975 2.68917 2.65717 2.66883 2.06515 2.06922 2.65469 2.06817 2.65352 2.06849 2.70069 2.70193 2.09173 2.07121 2.07109 2.07991 2.08264 2.09029 2.09128 2.09129 2.07862 2.08007 2.08260 2.09283 2.14668 1.92985 1.89123 1.75230 1.91390 1.79606 2.03481 2.04429 2.03993 1.95676 1.79824 2.07840 2.12432 2.11150 2.11104 2.06064 2.06961 2.07000 2.14351 2.08873 2.11324 2.08121 2.14232 2.06797 2.07182 2.01256 2.16315 2.10747 2.14028 2.04047 2.10014 2.09389 2.05779 2.13149 2.10338 2.11933 2.06041 2.06800 2.09543 2.11956 2.06760 2.09920 2.11617 2.10265 2.10089 2.07963 2.11435 2.12514 2.04350 2.10356 2.09018 2.08944 2.10403 2.08936 2.08980 1.83184 1.92896 1.92071 1.93106 1.92057 1.92861 1.93643 1.94306 1.83329 1.91253 1.91820 1.91909 1.83233 1.93457 1.92024 1.93422 1.91707 1.92359 0.42871 -1.82700 2.72068 0.46497 -1.58787 2.43961 -0.35212 2.77807 -2.73810 0.39209 1.69204 -1.46095 -1.04819 2.14392 -3.09681 1.10395 -1.03097 -3.12104 0.02431 1.04955 -1.08543 3.12140 1.00894 -2.20522 -3.12208 -1.03269 1.09934 -2.69777 -0.59813 -3.11277 0.00687 -0.00352 -3.13851 3.13604 0.00105 3.13080 0.00967 0.00112 -3.12001 -3.12935 -0.00975 0.00033 3.11992 0.01960 -3.12688 -3.11591 0.02080 -0.02122 3.13240 3.11440 -0.01516 -0.08859 3.07397 3.05907 -0.06156 0.01189 -3.13334 3.10285 -0.04237 -0.08273 3.13383 3.10730 0.04068 -3.13311 0.01357 0.01244 -3.12406 -3.08017 0.04979 -0.00938 3.12058 0.00299 -3.13735 3.12383 -0.01652 -0.00589 3.13420 -3.12526 0.01483 3.13970 -0.00314 -0.00841 3.13194 -3.13821 0.00488 0.00989 -3.13020 0.00007 -0.00011 0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00007 -0.00005 0.00000 0.00004 -0.00004 -0.00007 0.00003 0.00004 0.00010 -0.00011 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00010 -0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00011 0.00008 -0.00027 -0.00040 -0.00037 -0.00037 -0.00034 -0.00041 -0.00037 -0.00099 -0.00095 -0.00093 -0.00090 -0.00111 -0.00107 0.00022 0.00029 0.00047 0.00046 0.00047 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00038 -0.00031 -0.00118 -0.00102 -0.00130 0.00079 0.00079 -0.00003 -0.00003 0.00003 -0.00004 -0.00020 -0.00027 -0.00004 -0.00007 -0.00007 -0.00010 0.00002 0.00013 0.00006 0.00017 0.00005 -0.00006 0.00008 -0.00002 -0.00005 -0.00005 -0.00008 -0.00008 0.00019 0.00019 0.00022 0.00022 0.00001 0.00002 -0.00006 -0.00005 0.00006 -0.00001 0.00012 0.00005 0.00001 0.00012 0.00000 0.00011 -0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00002 0.00006 -0.00009 -0.00005 0.00000 0.00001 0.00006 0.00008 -0.00001 -0.00005 -0.00008 -0.00012 0.00007 -0.00007 0.00015 0.00003 -0.00005 -0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00004 -0.00015 0.00001 -0.00005 -0.00022 -0.00012 -0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00006 0.00000 -0.00005 -0.00006 0.00006 -0.00029 0.00005 -0.00031 0.00003 -0.00032 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00018 0.00010 0.00031 0.00027 0.00030 0.00002 0.00004 -0.00013 -0.00013 -0.00013 -0.00007 -0.00012 0.00051 0.00048 0.00059 0.00063 0.00018 -0.00003 0.00002 0.00007 0.00016 -0.00018 -0.00009 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00011 0.00001 0.00011 -0.00002 0.00002 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00000 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00006 -0.00007 -0.00002 -0.00002 -0.00012 -0.00001 -0.00011 0.00007 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00007 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 0.00004 0.00003 0.00012 -0.00019 0.00076 0.00004 -0.00010 -0.00010 0.00001 -0.00002 0.00005 -0.00004 0.00000 0.00002 0.00013 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00001 -0.00013 0.00007 -0.00005 -0.00007 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00014 0.00001 0.00010 -0.00011 0.00014 0.00018 -0.00009 0.00009 -0.00004 -0.00021 -0.00016 -0.00015 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00002 -0.00005 0.00009 -0.00004 0.00004 0.00003 -0.00007 -0.00005 -0.00003 0.00008 0.00010 -0.00011 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00013 -0.00011 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00004 -0.00003 -0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00004 0.00006 0.00003 -0.00021 -0.00069 -0.00032 -0.00068 -0.00031 -0.00072 -0.00035 -0.00104 -0.00101 -0.00098 -0.00095 -0.00112 -0.00109 0.00040 0.00039 0.00078 0.00073 0.00077 0.00009 0.00009 -0.00014 -0.00014 -0.00014 -0.00045 -0.00042 -0.00066 -0.00054 -0.00071 0.00143 0.00097 -0.00006 -0.00001 0.00010 0.00011 -0.00038 -0.00036 -0.00005 -0.00006 -0.00008 -0.00009 0.00006 0.00011 0.00009 0.00014 0.00006 0.00005 0.00009 0.00008 -0.00007 -0.00003 -0.00010 -0.00006 0.00024 0.00019 0.00027 0.00022 -0.00005 -0.00005 -0.00003 -0.00004 0.00007 0.00005 0.00006 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00008 -0.00003 0.00006 0.00006 0.00004 0.00004 -0.00006 -0.00010 -0.00004 -0.00009 3.07551 3.08411 3.73115 3.50338 2.65472 2.79966 2.65536 2.77190 2.65836 2.79642 2.57228 1.98059 2.49611 2.62457 1.92011 1.92014 2.65867 2.65945 2.68763 2.67537 2.76903 2.70982 2.68912 2.65710 2.66885 2.06516 2.06922 2.65469 2.06816 2.65354 2.06849 2.70070 2.70192 2.09174 2.07121 2.07109 2.07991 2.08264 2.09029 2.09128 2.09129 2.07862 2.08005 2.08259 2.09285 2.14671 1.92972 1.89124 1.75240 1.91379 1.79620 2.03499 2.04420 2.04002 1.95672 1.79803 2.07825 2.12416 2.11149 2.11105 2.06064 2.06964 2.06995 2.14353 2.08868 2.11333 2.08116 2.14235 2.06800 2.07176 2.01252 2.16312 2.10754 2.14038 2.04036 2.10015 2.09387 2.05782 2.13148 2.10342 2.11935 2.06035 2.06798 2.09546 2.11956 2.06760 2.09920 2.11618 2.10262 2.10091 2.07963 2.11448 2.12503 2.04348 2.10358 2.09017 2.08944 2.10402 2.08936 2.08981 1.83183 1.92898 1.92075 1.93109 1.92054 1.92855 1.93641 1.94308 1.83328 1.91254 1.91821 1.91909 1.83232 1.93467 1.92028 1.93428 1.91710 1.92338 0.42801 -1.82732 2.72000 0.46467 -1.58859 2.43926 -0.35315 2.77707 -2.73908 0.39113 1.69093 -1.46204 -1.04778 2.14432 -3.09603 1.10469 -1.03021 -3.12096 0.02440 1.04941 -1.08557 3.12126 1.00849 -2.20565 -3.12274 -1.03323 1.09863 -2.69634 -0.59716 -3.11283 0.00686 -0.00342 -3.13840 3.13567 0.00069 3.13075 0.00962 0.00104 -3.12009 -3.12930 -0.00965 0.00041 3.12006 0.01966 -3.12683 -3.11581 0.02088 -0.02129 3.13237 3.11430 -0.01522 -0.08835 3.07416 3.05934 -0.06134 0.01184 -3.13339 3.10282 -0.04241 -0.08266 3.13388 3.10736 0.04071 -3.13313 0.01357 0.01243 -3.12406 -3.08019 0.04974 -0.00937 3.12056 0.00301 -3.13733 3.12385 -0.01649 -0.00591 3.13422 -3.12534 0.01480 3.13977 -0.00308 -0.00836 3.13198 -3.13827 0.00478 0.00985 -3.13029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000012 0.009162 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.201642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 5 6 7 10 12 23 13 24 14 25 8 30 20 19 34 35 17 18 15 16 20 13 14 15 16 26 27 21 28 22 29 21 22 31 32 33 36 37 38 39 40 41 42 43 44 1.6274 1.6321 1.974 1.8539 1.4049 1.4816 1.4052 1.4668 1.4067 1.4798 1.3612 1.0481 1.3208 1.3889 1.0161 1.0161 1.4069 1.4073 1.4222 1.4157 1.4654 1.4339 1.423 1.4061 1.4123 1.0928 1.095 1.4048 1.0944 1.4042 1.0946 1.4291 1.4298 1.1069 1.096 1.096 1.1006 1.1021 1.1061 1.1067 1.1067 1.1 1.1007 1.1021 1.1075 -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 = 0.0001|-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 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 A73 5 5 5 6 6 7 12 13 14 1 1 8 7 19 19 34 1 1 17 15 15 16 2 2 13 3 3 12 4 4 12 11 11 13 11 11 14 10 10 21 10 10 22 9 9 21 8 8 11 17 17 19 18 18 19 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 10 7 10 10 23 24 25 8 30 30 20 34 35 35 17 18 18 16 20 20 13 14 14 12 15 15 12 16 16 13 26 26 14 27 27 21 28 28 22 29 29 21 22 22 11 31 31 19 32 32 19 33 33 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.9959 110.5725 108.3596 100.3995 109.6585 102.9065 116.5859 117.1294 116.8796 112.1143 103.0318 119.0837 121.7144 120.9802 120.9538 118.0659 118.5798 118.6025 122.8142 119.6754 121.0795 119.2443 122.7457 118.4859 118.7068 115.3114 123.9394 120.7489 122.6291 116.9104 120.3292 119.971 117.9028 122.1256 120.5149 121.4288 118.0528 118.4878 120.0595 121.442 118.4647 120.2751 121.2479 120.473 120.372 119.1539 121.1435 121.7614 117.0838 120.5252 119.7584 119.7163 120.552 119.7115 119.7365 104.9568 110.5212 110.0485 110.6414 110.0405 110.5014 110.9495 111.329 105.0395 109.5799 109.9046 109.9559 104.9849 110.8428 110.0214 110.8225 109.8403 110.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 10 10 5 5 6 6 7 7 23 23 12 12 12 24 24 13 13 13 25 25 14 14 14 1 30 7 7 34 34 35 35 1 1 18 18 1 1 17 17 16 16 20 20 15 15 20 20 15 15 16 16 2 2 14 14 2 2 13 13 3 3 12 12 4 4 12 12 10 10 28 28 10 10 29 29 9 9 22 22 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 12 12 23 23 23 13 13 24 24 24 14 14 25 25 25 8 8 20 20 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 8 30 8 30 8 30 17 18 17 18 17 18 13 14 36 37 38 12 15 39 40 41 12 16 42 43 44 20 20 11 31 21 22 21 22 21 28 21 28 22 29 22 29 13 26 13 26 14 27 14 27 8 31 8 31 3 15 3 15 4 16 4 16 11 26 11 26 11 27 11 27 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 24.5632 -104.6795 155.8836 26.6409 -90.9781 139.7792 -20.1747 159.172 -156.8817 22.465 96.947 -83.7063 -60.0567 122.8379 -177.4341 63.2519 -59.0703 -178.8227 1.3929 60.1345 -62.1903 178.843 57.8078 -126.3499 -178.882 -59.1687 62.9873 -154.5708 -34.2703 -178.3486 0.3938 -0.2015 -179.8235 179.682 0.0599 179.3819 0.5543 0.0644 -178.7632 -179.2987 -0.5589 0.0186 178.7585 1.1229 -179.1569 -178.5283 1.1919 -1.2157 179.4736 178.4419 -0.8688 -5.0757 176.1253 175.2717 -3.5274 0.681 -179.5271 177.7804 -2.4277 -4.7404 179.5553 178.0352 2.3309 -179.5143 0.7777 0.7125 -178.9955 -176.481 2.8526 -0.5376 178.7959 0.1716 -179.7569 178.9822 -0.9463 -0.3374 179.5765 -179.0644 0.8495 179.8917 -0.1797 -0.4816 179.4469 -179.8063 0.2798 0.5667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00126 1.17429 0.81414 0.75860 0.51612 0.87692 0.82005 0.92516 0.04318 0.24327 0.19795 1.17428 0.81414 0.74574 0.53058 0.88625 0.89058 0.87783 0.13783 0.13254 0.22244 1.17428 0.81415 0.74575 0.52610 0.89223 0.90154 0.86035 0.15104 0.17593 0.15143 1.17434 0.81425 0.75005 0.67973 0.82391 0.85371 0.96985 0.12973 0.14637 0.19266 1.17433 0.81425 0.75194 0.68268 0.90571 0.83184 0.91069 0.16136 0.12193 0.17835 1.17434 0.81422 0.75377 0.67779 0.74712 0.93223 0.96370 0.08567 0.18137 0.17641 0.51448 0.21096 0.51438 0.22276 0.50829 0.22417 0.50744 0.21321 0.47977 0.18631 0.51511 0.26375 0.51730 0.24369 0.51753 0.24419 0.50075 0.18869 0.50110 0.19006 0.51806 0.25600 0.50967 0.22020 0.51937 0.27245 0.51630 0.25333 0.51606 0.25279 0.51493 0.24603 0.51813 0.26168 0.51985 0.26343 0.51211 0.23719 2.2465 5.2427 -2.4875 6.2225 -144.6968 -144.1556 -141.5758 -37.6453 4.9823 -6.8896 -1.2208 -0.6795 1.9003 -37.6453 4.9823 -6.8896 217.3136 93.9889 -44.5236 11.7684 154.6087 -54.6708 20.5777 -0.0299 -72.0140 43.0537 -11245.8068 -2167.7935 -1868.5154 -812.9818 -46.3792 -558.4988 -20.0170 -354.4452 82.3052 -2152.5660 -2467.2566 -604.1592 68.0527 79.1743 -154.1616 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 0 346.25329999999974 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.021662 0.000000 7.236105 2.796048 0.000000 8.810018 2.853783 4.880977 0.000000 1.627428 8.451033 6.450660 8.625804 0.000000 1.632142 10.334689 8.739447 9.803301 2.864512 0.000000 1.974038 7.866380 6.569284 7.225906 2.967004 2.779189 0.000000 2.787971 6.524640 5.239651 6.086385 3.125717 3.949332 1.361193 0.000000 6.044456 11.887159 9.696025 12.334089 6.733832 6.767310 6.774324 7.172720 0.000000 1.853885 9.584631 7.568587 9.620221 2.825958 2.852476 2.994755 3.653311 4.190613 0.000000 5.145380 4.254006 3.763727 3.711592 5.043338 6.284205 3.691189 2.427731 8.975669 5.933427 0.000000 7.685524 1.404874 2.398649 2.482471 7.209252 8.967341 6.471565 5.137363 10.814366 8.302644 2.849770 0.000000 6.623260 2.491824 1.405151 3.768581 6.041948 8.022722 5.651566 4.290663 9.613310 7.134146 2.449046 1.433939 0.000000 7.587866 2.430173 3.705219 1.406714 7.343103 8.693041 6.107855 4.880684 11.061689 8.339556 2.455468 1.423046 2.457950 0.000000 5.273406 3.767814 2.481500 4.241425 4.839315 6.647378 4.246276 2.885857 8.634839 5.856640 1.422199 2.468823 1.406113 2.837135 0.000000 6.433740 3.727735 4.228185 2.402439 6.381321 7.433490 4.826379 3.695064 10.214084 7.267181 1.415738 2.459535 2.825677 1.412283 2.453698 0.000000 2.812779 9.163320 6.894856 9.601807 3.093292 4.104075 3.822560 4.028346 3.728227 1.406901 5.980335 7.985785 6.701150 8.252073 5.580054 7.361466 0.000000 2.813449 10.677611 8.784950 10.507881 4.089359 3.137693 3.676959 4.587340 3.727545 1.407326 6.896976 9.374459 8.281078 9.291386 6.981671 8.145022 2.471011 0.000000 4.655598 11.000903 8.828330 11.335303 5.391539 5.424602 5.455700 5.910046 1.388863 2.801750 7.850917 9.855927 8.646226 10.048025 7.571087 9.130239 2.460768 2.461130 0.000000 4.018839 5.718553 4.994924 4.885279 4.264660 4.981577 2.342571 1.320815 8.299417 4.947679 1.465374 4.314596 3.796843 3.786889 2.514291 2.485688 5.296927 5.788883 7.090389 0.000000 4.120563 9.927968 7.607018 10.496934 4.479752 5.237461 4.996788 5.194849 2.446342 2.416244 6.997793 8.825286 7.538912 9.155007 6.529651 8.334596 1.404804 2.840081 1.429143 6.397888 0.000000 4.120319 11.338190 9.351072 11.330529 5.215139 4.521093 4.886610 5.638616 2.445681 2.415787 7.794453 10.097023 8.969960 10.100424 7.759449 9.033207 2.839485 1.404183 1.429799 6.810255 2.465294 0.000000 9.504156 1.481570 2.951591 3.943620 8.699285 10.831838 8.574309 7.231257 12.571550 10.159297 5.113064 2.455963 3.114588 3.558245 4.431599 4.754953 9.665347 11.356934 11.660583 6.538023 10.479843 12.054752 0.000000 6.590486 4.262625 1.466839 6.188749 5.687055 8.170188 6.291736 5.077043 8.669939 6.733495 4.284448 3.740157 2.450678 4.907299 2.862617 5.120160 5.882655 7.999730 7.834607 5.209448 6.527993 8.481835 4.296404 0.000000 9.911666 2.949467 5.335405 1.479822 9.768072 10.973130 8.300632 7.143121 12.863491 10.531541 4.781414 3.094521 4.445532 2.459888 5.134690 3.559457 10.412124 11.371913 11.978891 5.994613 11.168085 12.066796 4.180693 6.709300 0.000000 4.511510 4.677674 2.782201 5.332825 3.974269 5.999085 3.820230 2.538729 7.759979 4.975115 2.161389 3.472251 2.192200 3.929401 1.092832 3.429602 4.586642 6.180577 6.675844 2.705682 5.561044 6.931946 5.186842 2.564786 6.206626 0.000000 6.714960 4.584998 5.322042 2.580625 6.854132 7.512879 4.951214 4.038975 10.664272 7.632125 2.195447 3.437482 3.920391 2.155937 3.456780 1.094986 7.903157 8.379944 9.562918 2.724479 8.891569 9.317606 5.634052 6.197037 3.744014 4.344514 0.000000 2.922387 8.441484 6.051642 9.089457 2.625576 4.413344 3.899788 3.801839 4.627346 2.172478 5.516391 7.312757 5.967472 7.706547 4.927576 6.923588 1.094427 3.452902 3.461871 5.022780 2.185229 3.933425 8.824104 4.967202 9.927203 3.868485 7.572457 0.000000 2.927341 11.139737 9.419617 10.708984 4.414981 2.684214 3.648965 4.789995 4.624515 2.175309 7.155865 9.791658 8.788511 9.564055 7.433062 8.326191 3.454524 1.094600 3.461145 5.902874 3.934285 2.182776 11.848955 8.737372 11.633230 6.719349 8.427679 4.342425 0.000000 2.434819 8.314115 7.254671 7.374175 3.448686 2.639008 1.048074 2.082844 7.599117 3.743469 4.082688 6.911911 6.237977 6.381617 4.856769 5.029938 4.731283 4.245635 6.274076 2.641890 5.917837 5.538106 9.008598 7.090026 8.533776 4.573063 4.959979 4.826098 3.957359 0.000000 4.482905 6.278345 5.934860 4.929729 4.951568 5.123227 2.627993 2.123422 8.916412 5.519401 2.202164 4.906173 4.648970 4.082442 3.487001 2.673532 6.074929 6.174591 7.704578 1.106896 7.164694 7.249632 7.161784 6.267511 6.074637 3.799349 2.444419 5.921395 6.102745 2.527592 0.000000 4.981427 9.850859 7.403941 10.702365 5.069707 6.208706 5.808908 5.800808 2.687993 3.413389 7.342190 8.857300 7.530626 9.341873 6.683801 8.665213 2.168691 3.936103 2.190132 6.941368 1.096035 3.459171 10.338017 6.224886 11.287427 5.700761 9.321405 2.519816 5.030278 6.777915 7.798688 0.000000 4.980959 12.254634 10.354417 12.115685 6.190830 5.114991 5.640908 6.493956 2.686988 3.412725 8.648274 11.004114 9.928111 10.933085 8.706808 9.828156 3.935439 2.167579 2.190893 7.605258 3.459141 1.095975 13.028809 9.523655 12.822524 7.927233 10.032292 5.029333 2.515289 6.183859 7.937246 4.366429 0.000000 6.625558 11.836885 9.559268 12.504792 7.121853 7.496524 7.356270 7.598377 1.016079 4.793984 9.235335 10.847741 9.616791 11.213951 8.752608 10.473868 4.057619 4.556505 2.100990 8.702218 2.661194 3.372237 12.473288 8.471174 12.966572 7.862818 11.006425 4.790191 5.520632 8.244559 9.403261 2.468979 3.700625 0.000000 6.624076 12.700861 10.596317 13.008968 7.465772 7.157798 7.302977 7.818189 1.016097 4.792583 9.675547 11.605283 10.448866 11.773714 9.435255 10.875479 4.556163 4.055190 2.100739 8.920265 3.372375 2.659195 13.441171 9.616897 13.524105 8.597818 11.252692 5.522216 4.784651 8.055033 9.448780 3.701542 2.466384 1.742516 0.000000 10.581864 2.061112 3.820198 4.458132 9.782136 11.919782 9.625312 8.277303 13.439505 11.186062 6.108664 3.333354 4.100860 4.336163 5.455672 5.636833 10.650420 12.370034 12.582759 7.553317 11.404710 13.022128 1.100639 5.131970 4.380142 6.215251 6.452999 9.812931 12.880252 10.063378 8.140822 11.209824 13.987680 13.297443 14.308996 0.000000 9.116130 2.134109 2.284203 4.750399 8.200928 10.517973 8.382447 7.040037 11.972466 9.680400 5.162727 2.776636 2.899937 4.086290 4.215699 5.104763 9.072792 10.927184 11.090018 6.535885 9.847722 11.575340 1.102085 3.448954 5.053100 4.774298 6.088427 8.176673 11.492163 8.903564 7.294992 9.630732 12.582425 11.819143 12.878188 1.811410 0.000000 9.412459 2.131243 3.530739 3.831784 8.568479 10.641113 8.487130 7.188500 12.981018 10.257913 5.083636 2.741123 3.445576 3.554708 4.573459 4.657676 9.875896 11.471959 11.984665 6.436366 10.806076 12.278992 1.106132 4.797559 4.357785 5.352391 5.443689 9.021172 11.887188 8.809769 6.973760 10.746548 13.256227 12.947098 13.843887 1.808131 1.814392 0.000000 6.161999 4.759235 2.130048 6.429432 5.465684 7.775069 5.838994 4.689083 7.700120 6.056376 4.184804 4.089876 2.758838 5.102955 2.836580 5.138992 5.145177 7.244971 6.920833 4.952848 5.662196 7.617306 5.076047 1.106657 6.886938 2.360155 6.171143 4.336018 8.033425 6.729042 6.028484 5.343621 8.634097 7.494745 8.632550 5.890178 4.334137 5.633783 0.000000 5.953993 4.790022 2.134754 6.466674 4.870787 7.494083 5.853510 4.708233 8.625055 6.291615 4.211346 4.117414 2.779270 5.151670 2.851397 5.185148 5.517076 7.631951 7.678195 4.960899 6.333358 8.237508 4.679717 1.106662 7.194832 2.347462 6.221112 4.515967 8.323887 6.596225 6.025152 6.123199 9.308053 8.495054 9.579462 5.612221 3.843047 4.946531 1.808378 0.000000 7.507377 4.670218 2.049113 6.929595 6.518736 9.100184 7.338057 6.152958 9.152936 7.546180 5.353342 4.447318 3.327940 5.734472 3.935825 6.103163 6.571405 8.812711 8.424992 6.309102 7.084633 9.197688 4.477651 1.099960 7.317252 3.658168 7.192221 5.632696 9.609327 8.152648 7.364320 6.631471 10.243135 8.843134 10.124978 5.149608 3.486711 5.084319 1.806505 1.807076 0.000000 10.765501 3.811074 6.344105 2.060052 10.644795 11.742726 9.105145 8.001498 13.881768 11.466930 5.658120 4.069394 5.457917 3.336885 6.120238 4.339784 11.412756 12.279267 12.981611 6.791591 12.198322 13.011702 4.854095 7.741798 1.100727 7.205192 4.317149 10.938744 12.481127 9.245354 6.740059 12.349080 13.742163 14.011794 14.520141 4.914639 5.826691 4.893215 7.963064 8.186774 8.331172 0.000000 10.214592 2.244096 4.835655 2.136573 9.931526 11.386159 8.733845 7.494060 12.956045 10.764572 5.105253 2.851223 4.205525 2.756856 5.155787 4.064009 10.505675 11.681661 12.113387 6.447252 11.217160 12.323876 3.415032 6.260083 1.102062 6.189946 4.487627 9.944344 12.032478 9.060023 6.692621 11.232705 13.128002 12.975883 13.667439 3.452053 4.295020 3.785510 6.522613 6.835871 6.730124 1.813442 0.000000 9.747134 3.533029 5.561679 2.130394 9.755824 10.804588 8.064218 6.963286 12.317331 10.219915 4.743208 3.465969 4.633721 2.774180 5.167857 3.596989 10.114248 10.961822 11.495964 5.849049 10.778114 11.576435 4.919068 6.835325 1.107476 6.190280 3.708469 9.725609 11.225601 8.340908 5.901175 10.912061 12.276372 12.431439 12.929381 5.157438 5.663270 5.224672 6.835104 7.392018 7.482227 1.807091 1.812309 0.000000 0.3445036 0.0771029 0.0714308 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= 277 279 280 280 280 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14215 LenP2D= 42648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.42D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 277 277 277 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1557.00613521400 -1556.88994066325 0.116194550751 -1557.41984569677 -0.529905033514 -1557.48772924400 -0.067883547230 -1557.64599968965 -0.158270445657 -1557.66463363775 -0.018633948099 -1557.66632218306 -0.001688545306 -1557.66676815811 -0.000445975048 -1557.66680540326 -0.000037245157 -1557.66680838403 -0.000002980764 -1557.66668601088 0.000122373144 -1557.66669052325 -0.000004512370 -1557.66668704066 0.000003482597 -1557.66669138333 -0.000004342676 -1557.66669149254 -0.000000109203 -1557.66669149940 -0.000000006866 -1557.66669149955 -0.000000000151 -1557.66669149962 -0.000000000066 -1557.66669149972 -0.000000000100 -1557.66669150 19 1.553575358880e+03 -8.335727791708e+03 2.884639120162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 8.83838591e-01 2.06262220e+00 -9.78669871e-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 44 16 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 1 1 1 1 0.054118331 0.090777068 0.032780331 -0.001129739 0.001957070 -0.007986686 0.005740204 -0.000959081 -0.011385001 0.003905205 0.007866737 0.006519202 0.059973590 -0.140820859 -0.116898554 -0.144057366 -0.022291437 0.106588162 0.026906375 0.008206714 0.018959125 0.005513857 -0.001616296 -0.001175176 0.002530387 -0.002966496 0.004908483 -0.004169589 0.057684269 -0.034719717 -0.011380716 -0.003475752 0.011149412 -0.011548155 0.004376713 0.007341454 0.000848551 0.005136296 0.009511861 -0.015753110 -0.004765773 0.005651824 -0.002566361 -0.003559737 -0.006718409 0.002529504 -0.005173037 -0.002516815 0.013868573 -0.013498180 -0.002483135 -0.010569287 -0.007862511 0.016271805 -0.003558444 0.009922847 -0.007973279 0.012547757 0.005325607 -0.009860681 -0.004122960 0.002961174 0.001083112 0.004845659 0.001935585 -0.005327915 0.006276328 0.005694741 -0.012594327 0.010370615 0.003378778 -0.006620725 0.000252394 0.012555301 0.006313533 -0.002809463 -0.003031131 -0.000687536 -0.000181360 0.002081967 0.003731178 -0.002120061 0.000705773 0.001111157 0.002051821 -0.000840565 -0.000841927 -0.009342899 -0.001360354 -0.001351051 -0.007174078 0.000420152 0.006358554 0.003706023 0.001883489 -0.004130981 -0.004972180 0.003828442 0.000488438 0.008477567 0.001492081 -0.007951860 -0.010208871 0.005853290 0.002629574 0.008819041 -0.004148252 -0.001631326 0.002426614 -0.003641507 -0.000981638 0.004870593 -0.005362319 0.007940471 -0.007783508 -0.000639609 -0.002669645 -0.003429378 -0.007415079 0.002212428 -0.004390151 -0.006021154 -0.004126826 0.007684098 0.003731813 0.000273191 0.008561129 -0.001017487 -0.000538345 0.004443467 0.002690707 -0.000651742 0.144057366 0.026432947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.75450818546 -1557.75453367229 -0.000025486830 -1557.75453024085 0.000003431433 -1557.75453383994 -0.000003599090 -1557.75453393114 -0.000000091196 -1557.75453395160 -0.000000020465 -1557.75453395775 -0.000000006142 -1557.75453395780 -0.000000000056 -1557.75453395784 -0.000000000036 -1557.75453395781 0.000000000033 -1557.75453396 10 1.551290163807e+03 -8.132329075940e+03 2.784791369556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286963 -18.797533 -18.781415 -18.773383 -18.764846 -18.762027 -14.058966 -14.042483 -14.034153 -9.979736 -9.968564 -9.960720 -9.959875 -9.952817 -9.950064 -9.944383 -9.935803 -9.934223 -9.934147 -9.929536 -9.925652 -9.925630 -9.920694 -9.902348 -9.901314 -7.878717 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74108 1.22730 0.97858 1.00425 1.15143 0.59005 1.79702 1.79646 1.79676 0.20902 0.20936 0.20881 0.70051 0.69030 0.70080 0.40309 0.45680 0.38099 1.13231 0.85944 0.93881 0.91190 1.05365 1.09351 1.28504 0.27312 0.33885 0.40989 1.13232 0.85937 0.94271 0.90755 1.14296 1.29206 0.99605 0.34016 0.46280 0.20922 1.13232 0.85942 0.94178 0.90739 1.09099 1.15323 1.18440 0.26303 0.35809 0.40318 1.13288 0.85888 0.98244 1.01538 1.10897 1.02892 1.11633 0.44364 0.39328 0.43992 1.13287 0.85889 0.98012 1.01404 1.02732 1.21558 1.01562 0.40088 0.49946 0.40239 1.15976 0.83054 0.86239 0.88781 0.92108 1.07182 0.91357 0.16173 0.45303 0.22281 1.15976 0.83032 0.88813 0.74060 0.86519 0.88776 1.14839 -0.08253 0.27472 0.27842 1.15902 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0.85984 0.85513 0.91887 0.13207 0.16008 0.18883 1.17432 0.81417 0.74618 0.53645 0.88133 0.86855 0.88321 0.20790 0.21841 0.05519 1.17438 0.81431 0.74859 0.69139 0.93166 0.75506 0.93713 0.18301 0.10321 0.17791 1.17435 0.81430 0.74863 0.68995 0.81658 0.95702 0.85975 0.12427 0.18662 0.16445 1.17438 0.81431 0.74807 0.69256 0.85029 0.79948 0.97625 0.14862 0.11870 0.20209 0.50976 0.20455 0.51071 0.23634 0.50761 0.21677 0.50776 0.21487 0.48455 0.21667 0.51274 0.26407 0.51361 0.25728 0.51342 0.25582 0.49394 0.19130 0.49383 0.19081 0.51446 0.25832 0.50887 0.23184 0.51231 0.26636 0.51151 0.26093 0.51098 0.25584 0.51327 0.24623 0.51439 0.25880 0.50766 0.22663 0.51300 0.27508 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 44 S 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 H H H H 0.957389 -0.296526 -0.285207 -0.293846 -0.520633 -0.547180 -0.484530 0.009237 -0.686374 -0.082236 0.542298 0.051460 0.306088 0.256343 -0.534867 -0.580360 -0.205061 -0.210840 0.513728 -0.378246 -0.384703 -0.385704 -0.516640 -0.535917 -0.524753 0.285690 0.252948 0.275619 0.277365 0.298777 0.223185 0.229105 0.230757 0.314760 0.315361 0.227222 0.259287 0.221330 0.227562 0.233181 0.240501 0.226806 0.265709 0.211914 0.00000 -5.15499507e-01 2.19214263e+00 -2.10537472e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3103 5.5719 -5.3513 7.8358 -132.1669 -154.4274 -131.0107 -34.5501 17.5610 -1.3616 7.0348 -15.2258 8.1910 -34.5501 17.5610 -1.3616 -25.5552 34.3933 -141.4230 10.9476 177.4166 -163.3493 -54.4432 41.0177 -58.8546 74.4970 -13304.2766 -1404.4324 -2547.4692 -957.5222 -383.3993 -50.4263 87.2433 -802.0708 25.6798 -2311.0038 -2818.2275 -609.2096 -68.5626 -73.5387 -184.7659 0 -1557.754534 3.941E-9 2.319E-5 5.2302115,-11.3199844,6.0897729,-25.6871206,13.0561529,-1.0123534 C01 [X(C16H19N3O5S1)] -0.5154995 2.1921426 -2.1053747 @ -0.000123824 0.000004509 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0.000002813 0.000000805 0.000001237 0.000000246 0.000000310 -0.000000517 0.000004571 -0.000007154 -0.000004523 -0.000006116 0.000000238 -0.000000577 0.000001398 0.000000285 0.000000590 -0.000002113 0.000002193 -0.000002043 -0.000001567 0.000002783 -0.000003339 -0.000004261 0.000001133 0.000003459 0.000002874 0.000003150 -0.000000019 0.000001193 -0.000000361 -0.000001004 -0.000001513 -0.000004800 -0.000000474 0.000004772 0.000002233 0.000000028 0.000001570 -0.000002911 0.000001213 0.000003276 -0.000000655 -0.000001426 0.000002779 -0.000000222 -0.000000529 0.000015347 -0.000000369 0.000000888 0.000006133 -0.000007799 346.25329999999974 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229229 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H19N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.25329999999974 0 1 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11389.inp" -scrdir="/scratch/" chk=000229229-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 000229229 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 32 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000103 0.000033 0.102857 0.026097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.4930272815 296 688 296 96 96 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 44 44 44 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 0 346.25329999999974 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.021663 0.000000 7.236106 2.796048 0.000000 8.810018 2.853784 4.880977 0.000000 1.627428 8.451033 6.450660 8.625803 0.000000 1.632142 10.334689 8.739446 9.803300 2.864511 0.000000 1.974039 7.866380 6.569284 7.225906 2.967004 2.779188 0.000000 2.787971 6.524640 5.239652 6.086385 3.125716 3.949331 1.361193 0.000000 6.044456 11.887159 9.696025 12.334089 6.733832 6.767309 6.774324 7.172720 0.000000 1.853885 9.584631 7.568587 9.620220 2.825958 2.852476 2.994755 3.653311 4.190613 0.000000 5.145380 4.254006 3.763726 3.711592 5.043338 6.284205 3.691189 2.427732 8.975669 5.933427 0.000000 7.685525 1.404874 2.398649 2.482471 7.209252 8.967341 6.471565 5.137363 10.814366 8.302644 2.849770 0.000000 6.623260 2.491824 1.405150 3.768581 6.041947 8.022722 5.651566 4.290663 9.613309 7.134146 2.449046 1.433940 0.000000 7.587866 2.430173 3.705218 1.406714 7.343102 8.693040 6.107855 4.880684 11.061689 8.339555 2.455467 1.423046 2.457950 0.000000 5.273406 3.767814 2.481500 4.241426 4.839314 6.647377 4.246275 2.885857 8.634839 5.856640 1.422199 2.468824 1.406113 2.837135 0.000000 6.433740 3.727736 4.228185 2.402439 6.381320 7.433489 4.826379 3.695064 10.214084 7.267181 1.415738 2.459536 2.825678 1.412283 2.453698 0.000000 2.812779 9.163320 6.894856 9.601806 3.093292 4.104075 3.822561 4.028346 3.728227 1.406901 5.980335 7.985785 6.701150 8.252073 5.580054 7.361466 0.000000 2.813449 10.677611 8.784950 10.507881 4.089359 3.137692 3.676960 4.587340 3.727545 1.407326 6.896977 9.374460 8.281078 9.291386 6.981671 8.145023 2.471010 0.000000 4.655598 11.000904 8.828331 11.335303 5.391539 5.424601 5.455701 5.910046 1.388863 2.801750 7.850917 9.855928 8.646226 10.048025 7.571086 9.130240 2.460768 2.461130 0.000000 4.018839 5.718554 4.994924 4.885279 4.264659 4.981577 2.342571 1.320815 8.299417 4.947679 1.465374 4.314596 3.796843 3.786889 2.514291 2.485688 5.296927 5.788883 7.090389 0.000000 4.120563 9.927969 7.607018 10.496934 4.479752 5.237461 4.996789 5.194848 2.446341 2.416244 6.997793 8.825286 7.538911 9.155007 6.529651 8.334596 1.404804 2.840081 1.429142 6.397888 0.000000 4.120318 11.338191 9.351072 11.330529 5.215139 4.521092 4.886610 5.638616 2.445681 2.415787 7.794453 10.097023 8.969960 10.100423 7.759449 9.033207 2.839485 1.404183 1.429799 6.810255 2.465294 0.000000 9.504156 1.481570 2.951591 3.943621 8.699285 10.831838 8.574308 7.231257 12.571550 10.159297 5.113063 2.455962 3.114589 3.558244 4.431599 4.754954 9.665347 11.356935 11.660584 6.538022 10.479844 12.054752 0.000000 6.590486 4.262625 1.466839 6.188750 5.687054 8.170188 6.291737 5.077044 8.669939 6.733495 4.284448 3.740157 2.450678 4.907299 2.862617 5.120161 5.882655 7.999731 7.834607 5.209448 6.527993 8.481835 4.296404 0.000000 9.911666 2.949468 5.335405 1.479822 9.768071 10.973130 8.300631 7.143121 12.863491 10.531540 4.781414 3.094521 4.445532 2.459888 5.134691 3.559457 10.412123 11.371914 11.978891 5.994613 11.168085 12.066796 4.180693 6.709301 0.000000 4.511510 4.677675 2.782202 5.332826 3.974269 5.999084 3.820230 2.538730 7.759979 4.975115 2.161389 3.472251 2.192199 3.929400 1.092832 3.429603 4.586641 6.180576 6.675844 2.705682 5.561044 6.931945 5.186842 2.564786 6.206626 0.000000 6.714960 4.584998 5.322042 2.580625 6.854131 7.512878 4.951213 4.038975 10.664271 7.632124 2.195447 3.437483 3.920391 2.155938 3.456780 1.094985 7.903156 8.379944 9.562918 2.724479 8.891568 9.317606 5.634052 6.197037 3.744014 4.344514 0.000000 2.922387 8.441484 6.051642 9.089457 2.625577 4.413344 3.899788 3.801839 4.627346 2.172478 5.516391 7.312758 5.967472 7.706547 4.927576 6.923589 1.094427 3.452902 3.461871 5.022780 2.185229 3.933424 8.824104 4.967202 9.927204 3.868485 7.572457 0.000000 2.927340 11.139738 9.419618 10.708984 4.414981 2.684214 3.648965 4.789995 4.624515 2.175309 7.155865 9.791658 8.788511 9.564055 7.433062 8.326191 3.454524 1.094601 3.461145 5.902875 3.934285 2.182776 11.848955 8.737373 11.633230 6.719349 8.427679 4.342425 0.000000 2.434819 8.314115 7.254671 7.374174 3.448685 2.639008 1.048074 2.082844 7.599118 3.743469 4.082689 6.911911 6.237977 6.381617 4.856769 5.029937 4.731283 4.245636 6.274076 2.641890 5.917837 5.538106 9.008598 7.090027 8.533776 4.573063 4.959979 4.826098 3.957359 0.000000 4.482905 6.278345 5.934860 4.929729 4.951567 5.123226 2.627992 2.123422 8.916412 5.519400 2.202164 4.906174 4.648970 4.082442 3.487001 2.673532 6.074928 6.174591 7.704577 1.106896 7.164694 7.249632 7.161784 6.267511 6.074637 3.799349 2.444419 5.921395 6.102744 2.527591 0.000000 4.981427 9.850859 7.403941 10.702364 5.069707 6.208705 5.808909 5.800807 2.687993 3.413389 7.342190 8.857300 7.530625 9.341872 6.683800 8.665213 2.168691 3.936103 2.190132 6.941368 1.096035 3.459171 10.338017 6.224886 11.287426 5.700760 9.321405 2.519816 5.030279 6.777915 7.798687 0.000000 4.980958 12.254634 10.354416 12.115685 6.190829 5.114991 5.640908 6.493955 2.686988 3.412724 8.648274 11.004114 9.928110 10.933085 8.706807 9.828155 3.935439 2.167579 2.190893 7.605258 3.459140 1.095975 13.028809 9.523655 12.822523 7.927233 10.032291 5.029332 2.515289 6.183860 7.937245 4.366429 0.000000 6.625557 11.836885 9.559269 12.504792 7.121853 7.496523 7.356270 7.598377 1.016079 4.793983 9.235335 10.847741 9.616791 11.213951 8.752607 10.473868 4.057619 4.556505 2.100991 8.702218 2.661194 3.372237 12.473289 8.471174 12.966573 7.862817 11.006425 4.790191 5.520633 8.244559 9.403261 2.468979 3.700625 0.000000 6.624075 12.700862 10.596318 13.008968 7.465773 7.157798 7.302977 7.818189 1.016097 4.792582 9.675547 11.605283 10.448866 11.773714 9.435254 10.875479 4.556163 4.055190 2.100739 8.920265 3.372374 2.659195 13.441171 9.616897 13.524105 8.597818 11.252692 5.522216 4.784651 8.055033 9.448780 3.701543 2.466384 1.742516 0.000000 10.581864 2.061111 3.820197 4.458133 9.782136 11.919781 9.625312 8.277303 13.439505 11.186062 6.108663 3.333353 4.100860 4.336163 5.455673 5.636833 10.650419 12.370034 12.582759 7.553317 11.404710 13.022128 1.100639 5.131970 4.380141 6.215251 6.452998 9.812931 12.880252 10.063378 8.140821 11.209823 13.987679 13.297443 14.308996 0.000000 9.116131 2.134110 2.284203 4.750400 8.200928 10.517973 8.382447 7.040037 11.972466 9.680400 5.162727 2.776636 2.899938 4.086290 4.215700 5.104764 9.072792 10.927185 11.090018 6.535885 9.847723 11.575341 1.102086 3.448955 5.053101 4.774299 6.088427 8.176673 11.492164 8.903564 7.294992 9.630732 12.582425 11.819143 12.878189 1.811410 0.000000 9.412459 2.131243 3.530738 3.831784 8.568478 10.641113 8.487129 7.188500 12.981017 10.257912 5.083635 2.741123 3.445575 3.554707 4.573459 4.657676 9.875895 11.471959 11.984665 6.436366 10.806076 12.278992 1.106132 4.797559 4.357785 5.352391 5.443688 9.021172 11.887188 8.809769 6.973759 10.746548 13.256226 12.947098 13.843887 1.808131 1.814392 0.000000 6.161999 4.759236 2.130048 6.429432 5.465684 7.775068 5.838994 4.689082 7.700120 6.056375 4.184803 4.089877 2.758837 5.102954 2.836580 5.138992 5.145177 7.244971 6.920833 4.952848 5.662195 7.617306 5.076047 1.106657 6.886938 2.360155 6.171143 4.336017 8.033425 6.729042 6.028484 5.343620 8.634097 7.494745 8.632550 5.890178 4.334138 5.633783 0.000000 5.953992 4.790022 2.134755 6.466674 4.870786 7.494082 5.853510 4.708233 8.625055 6.291614 4.211345 4.117414 2.779269 5.151670 2.851397 5.185149 5.517076 7.631951 7.678195 4.960898 6.333358 8.237508 4.679717 1.106662 7.194832 2.347462 6.221111 4.515967 8.323887 6.596225 6.025151 6.123199 9.308052 8.495054 9.579462 5.612221 3.843047 4.946531 1.808377 0.000000 7.507377 4.670218 2.049114 6.929595 6.518736 9.100184 7.338057 6.152958 9.152936 7.546179 5.353342 4.447318 3.327940 5.734472 3.935825 6.103164 6.571405 8.812710 8.424992 6.309102 7.084633 9.197688 4.477652 1.099959 7.317252 3.658168 7.192221 5.632696 9.609327 8.152647 7.364319 6.631470 10.243134 8.843134 10.124977 5.149608 3.486711 5.084320 1.806505 1.807076 0.000000 10.765501 3.811075 6.344105 2.060052 10.644795 11.742726 9.105145 8.001498 13.881769 11.466930 5.658120 4.069394 5.457918 3.336886 6.120239 4.339784 11.412756 12.279267 12.981612 6.791591 12.198322 13.011703 4.854094 7.741798 1.100727 7.205192 4.317150 10.938744 12.481128 9.245354 6.740060 12.349080 13.742163 14.011794 14.520141 4.914638 5.826692 4.893214 7.963064 8.186774 8.331172 0.000000 10.214593 2.244096 4.835655 2.136574 9.931526 11.386159 8.733845 7.494060 12.956045 10.764573 5.105253 2.851223 4.205525 2.756856 5.155787 4.064010 10.505675 11.681661 12.113388 6.447253 11.217160 12.323876 3.415032 6.260083 1.102063 6.189946 4.487628 9.944344 12.032479 9.060024 6.692621 11.232705 13.128002 12.975883 13.667439 3.452052 4.295020 3.785510 6.522613 6.835872 6.730125 1.813442 0.000000 9.747134 3.533029 5.561679 2.130394 9.755823 10.804588 8.064218 6.963287 12.317331 10.219915 4.743207 3.465969 4.633721 2.774181 5.167857 3.596990 10.114248 10.961822 11.495965 5.849050 10.778114 11.576435 4.919068 6.835326 1.107475 6.190280 3.708469 9.725609 11.225601 8.340908 5.901175 10.912061 12.276371 12.431440 12.929381 5.157438 5.663271 5.224671 6.835104 7.392018 7.482227 1.807091 1.812309 0.000000 C16H19N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:24,25,23,21,22,17,18,15,16,20,11,19,10,13,14,12,9,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:44SOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s7;;s1;;s2;s3s12;s4s12;s11s13;s11s14;s10;s10;s9;s8s11;s17s19;s18s19;s2;s3;s4;s15;s16;s17;s18;s7;s20;s21;s22;s9;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3445036 0.0771029 0.0714308 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= 18528 NPrTT= 94109 LenC2= 14215 LenP2D= 42648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.42D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 277 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1557.06248759887 -1556.57009721875 0.492390380119 -1557.09155594498 -0.521458726229 -1557.19701952262 -0.105463577637 -1557.62223074740 -0.425211224786 -1557.64521959002 -0.022988842617 -1557.74084519525 -0.095625605233 -1557.75037636999 -0.009531174734 -1557.75357947463 -0.003203104641 -1557.75433806463 -0.000758590000 -1557.75439648460 -0.000058419966 -1557.75440969815 -0.000013213554 -1557.75453725166 -0.000127553514 -1557.75453821281 -0.000000961150 -1557.75453555213 0.000002660680 -1557.75454097188 -0.000005419743 -1557.75454206829 -0.000001096412 -1557.75454211993 -0.000000051646 -1557.75454212166 -0.000000001723 -1557.75454212177 -0.000000000115 -1557.75454212180 -0.000000000026 -1557.75454212179 0.000000000005 -1557.75454212 22 1.551290050230e+03 -8.132328890176e+03 2.784791270543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 640000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.48D+03 2.56D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 4.25D+02 3.33D+00. 132 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.87D+00 2.54D-01. 132 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 9.99D-04 2.80D-03. 104 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.57D-07 3.67D-05. 15 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.28D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.33D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.016 2.444 262.153 -8.495 -9.670 180.286 800.286 66.164 563.147 -7.260 -39.626 373.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5289.300S Fri Jan 5 21:51:34 2018 -88.28696 -18.79753 -18.78141 -18.77339 -18.76485 -18.76202 -14.05897 -14.04247 -14.03416 -9.97974 -9.96856 -9.96071 -9.95988 -9.95282 -9.95008 -9.94438 -9.93580 -9.93423 -9.93415 -9.92954 -9.92566 -9.92563 -9.92069 -9.90235 -9.90132 -7.87872 -5.89881 -5.89665 -5.89571 -0.97645 -0.97018 -0.95700 -0.93947 -0.92819 -0.87667 -0.86799 -0.79402 -0.78380 -0.74669 -0.70527 -0.70261 -0.69054 -0.68118 -0.64624 -0.63442 -0.62500 -0.60921 -0.58468 -0.57539 -0.55281 -0.54017 -0.52835 -0.50240 -0.49862 -0.48566 -0.48030 -0.46676 -0.45521 -0.44446 -0.43892 -0.42086 -0.41959 -0.41736 -0.41498 -0.40459 -0.40264 -0.40032 -0.39194 -0.38628 -0.38567 -0.37939 -0.37197 -0.37020 -0.36600 -0.36178 -0.35517 -0.33554 -0.33459 -0.32887 -0.30305 -0.30248 -0.29656 -0.28352 -0.28122 -0.26459 -0.25021 -0.24705 -0.24068 -0.23919 -0.23556 -0.23430 -0.22674 -0.21087 -0.20076 -0.19384 -0.17793 -0.10334 -0.06885 -0.06586 -0.05783 -0.02480 -0.01607 0.00366 0.01365 0.01966 0.02359 0.04076 0.05257 0.06639 0.07352 0.08472 0.08574 0.08859 0.09615 0.10104 0.10463 0.11531 0.13074 0.13465 0.13701 0.14039 0.14470 0.15444 0.15846 0.16232 0.16557 0.16713 0.17201 0.17513 0.17829 0.19058 0.19572 0.19840 0.20439 0.21213 0.21428 0.21891 0.22517 0.23276 0.24312 0.25240 0.25846 0.26035 0.26462 0.27448 0.27724 0.28003 0.28599 0.28840 0.30437 0.30647 0.30979 0.31533 0.31751 0.32051 0.32231 0.32847 0.33135 0.33813 0.33950 0.35754 0.36350 0.36736 0.37091 0.37287 0.37850 0.38275 0.38989 0.39276 0.39718 0.40049 0.40722 0.41520 0.41727 0.42600 0.43175 0.43449 0.44048 0.44525 0.45425 0.45854 0.46178 0.47129 0.48059 0.48576 0.50032 0.50696 0.51319 0.52851 0.54353 0.56138 0.58971 0.59570 0.60154 0.60423 0.60649 0.61052 0.61992 0.62330 0.63265 0.64245 0.64947 0.66442 0.66894 0.69263 0.70255 0.71604 0.73116 0.74825 0.75972 0.77043 0.77662 0.78492 0.79059 0.79745 0.81673 0.82073 0.83626 0.85067 0.85273 0.87382 0.87911 0.88364 0.89134 0.90849 0.91538 0.92783 0.92981 0.94326 0.95933 0.96119 0.98918 0.99697 1.00531 1.01329 1.02575 1.03130 1.03659 1.05092 1.05887 1.07604 1.09283 1.09813 1.10665 1.11937 1.12497 1.13044 1.16654 1.17322 1.17895 1.18650 1.19336 1.19834 1.20331 1.23032 1.26175 1.32845 1.33562 1.37329 1.41850 1.43602 1.45037 1.48624 1.56486 1.72863 1.74905 1.80510 5.07410 5.09011 5.15025 7.39833 22.25330 22.27056 22.51235 22.51499 22.52484 22.53323 22.53460 22.55286 22.58683 22.60793 22.61557 22.67983 22.68395 22.71900 22.75354 22.79459 31.38454 31.46747 31.51498 41.43655 41.44609 41.54563 41.55932 41.57605 191.64043 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 44 S 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 H H H H 0.957486 -0.296604 -0.285192 -0.293827 -0.520634 -0.547175 -0.484577 0.009325 -0.686375 -0.082519 0.542300 0.051624 0.306016 0.256187 -0.534775 -0.580264 -0.204818 -0.210944 0.513721 -0.378225 -0.384542 -0.385793 -0.516608 -0.535965 -0.524728 0.285633 0.252889 0.275546 0.277372 0.298767 0.223187 0.229081 0.230786 0.314764 0.315363 0.227225 0.259290 0.221315 0.227573 0.233184 0.240515 0.226794 0.265699 0.211924 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 S O O O O O N N N C C C C C C C C C C C C C C C C 0.957486 -0.296604 -0.285192 -0.293827 -0.520634 -0.547175 -0.185809 0.009325 -0.056249 -0.082519 0.542300 0.051624 0.306016 0.256187 -0.249143 -0.327375 0.070729 0.066428 0.513721 -0.155037 -0.155461 -0.155007 0.191221 0.165307 0.179689 0.00000 -8.98540196e-01 2.38947970e+00 1.72866374e+00 4.47015647e+02 2.44429060e+00 2.62153236e+02 -8.49503922e+00 -9.67017486e+00 1.80285765e+02 -1.4387 -0.6048 0.0011 0.0012 0.0013 5.6480 9.0804 13.8741 25.8900 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5344 13.7058 25.8689 38.4338 45.0130 67.8716 78.6238 79.9799 99.2118 105.5021 116.3632 129.3347 146.6123 149.9222 163.3576 174.8579 190.7360 201.7216 205.6165 222.1462 230.1485 253.8396 273.8605 282.0552 297.7011 300.0139 314.9228 336.3827 351.1815 382.8608 393.4647 402.2725 409.6157 414.0040 422.5389 433.5270 446.2880 472.4715 501.7781 519.7872 523.0283 598.4407 602.9767 622.8295 627.3249 640.1709 657.7440 720.9735 740.9029 765.1829 774.7853 800.0538 813.9013 816.3752 834.8042 858.5266 871.0707 875.7784 925.6817 940.1480 946.7490 950.8741 956.2082 967.3022 982.4074 1005.2991 1021.6956 1041.8027 1053.8466 1067.1444 1109.2071 1111.6073 1113.5924 1130.6425 1136.9525 1153.0827 1159.6573 1163.0262 1182.9425 1201.4366 1220.2984 1269.8698 1299.3213 1309.3012 1322.5823 1362.4796 1392.2854 1400.3318 1407.3144 1419.1681 1436.2896 1436.5320 1444.2597 1455.0996 1457.5140 1466.4029 1469.9082 1481.3032 1481.4211 1486.0904 1490.7171 1553.3978 1581.3867 1586.3715 1599.6228 1615.2011 1648.4166 2967.3247 2972.5868 2982.3449 3003.5958 3058.4874 3080.7676 3089.3715 3125.7851 3126.1106 3127.2315 3133.9900 3136.0848 3151.2717 3163.9434 3167.0172 3173.3327 3199.2989 3562.3682 3701.1868 5.9868 5.2002 4.7066 4.8885 4.5918 3.2676 2.4912 3.3510 3.8499 3.5485 3.7446 4.2817 1.7767 4.0297 1.4603 3.9996 3.7778 2.5793 3.9136 3.1649 8.5370 2.7427 4.0640 3.1826 3.6963 4.6544 5.3850 4.9314 5.5127 4.8366 9.8182 3.2380 1.0141 2.9554 3.4578 1.6848 5.7134 4.5025 4.4932 6.6407 2.8111 4.5628 6.2763 6.8928 4.5505 3.8394 4.5859 2.8903 2.8508 3.1344 3.1336 6.8710 5.3552 1.3034 1.8625 2.0626 3.1198 1.5353 1.7525 7.4254 9.8414 7.5092 1.3749 1.3776 4.8575 4.5695 1.4435 3.1172 2.5846 6.4203 1.2356 1.2395 1.2588 1.1908 2.4034 1.3810 1.4566 1.6114 1.1172 1.9552 1.5319 1.1808 1.2948 2.9488 2.6302 3.6620 2.2597 5.4666 2.4190 1.3015 3.6879 1.3652 1.3863 1.1281 1.0864 1.0701 1.5884 1.0594 1.4770 1.0654 2.9600 7.0439 6.7734 7.3825 6.4078 4.7422 1.2306 1.0321 1.0344 1.0317 1.0879 1.1043 1.0977 1.1013 1.1006 1.1046 1.1044 1.0893 1.0892 1.0919 1.0954 1.0964 1.0910 1.0739 1.0453 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