Gaussian 09 GINC-KIMIK2069 CBGUSER 000230552 EM64L-G09RevD.01 4-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 340.29349999999977 0 1 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9333.inp" -scrdir="/scratch/" chk=000230552.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230552 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 17 19 19 19 22 22 23 3 4 8 11 20 22 18 21 12 18 30 20 33 20 23 21 36 37 13 14 15 16 15 24 16 25 26 27 18 19 28 29 21 31 32 23 34 35 1.4366 1.4356 1.7664 1.7228 1.7998 1.7447 1.2114 1.2196 1.4216 1.425 1.0254 1.378 1.026 1.327 1.411 1.3931 1.0028 1.0097 1.4013 1.4013 1.4088 1.4166 1.3911 1.0982 1.3902 1.0982 1.0969 1.0877 1.5128 1.5291 1.1169 1.1128 1.5162 1.1143 1.1111 1.3626 1.074 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 20 12 12 18 1 1 20 20 21 21 36 1 1 13 7 7 15 11 11 15 11 11 16 12 12 13 12 12 14 18 18 18 19 19 28 5 5 7 17 17 17 21 21 31 2 2 8 6 6 10 2 2 23 9 9 22 1 1 1 1 1 1 2 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 8 11 8 11 11 22 18 30 30 20 33 33 23 36 37 37 13 14 14 15 16 16 15 24 24 16 25 25 13 26 26 14 27 27 19 28 29 28 29 29 7 17 17 21 31 32 31 32 32 8 9 9 10 19 19 23 34 34 22 35 35 122.275 107.7666 109.292 107.7386 109.6497 97.1551 89.6382 126.2217 115.6348 118.1435 122.0503 121.4585 116.4894 111.2662 123.9103 119.5955 116.4783 120.2893 119.9973 119.671 122.6765 117.1955 120.1276 120.737 119.9069 119.3545 120.6218 119.8418 119.5349 119.4274 120.4573 120.1135 119.4021 120.9088 119.6871 110.6464 110.9738 111.4068 109.4113 109.7309 104.4926 121.9433 124.9031 113.1528 110.0169 110.0518 110.2053 110.4262 111.219 104.8147 120.9812 112.6403 126.3785 119.8643 124.3699 115.7657 110.0275 121.2717 128.7008 116.4279 116.5673 127.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 8 8 22 22 20 20 18 18 30 30 12 12 30 30 1 1 33 33 23 23 20 20 36 36 37 37 1 1 14 14 1 1 13 13 7 7 16 16 7 7 15 15 11 11 24 24 11 11 25 25 19 19 28 28 29 29 18 18 18 28 28 28 29 29 29 17 17 31 31 32 32 2 2 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 8 8 8 8 8 8 11 11 11 11 11 11 20 20 22 22 12 12 12 12 18 18 18 18 20 20 20 20 20 20 23 23 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 20 33 20 33 20 33 13 14 13 14 13 14 8 9 23 34 15 16 15 16 5 17 5 17 2 9 2 9 2 8 22 35 6 19 6 19 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 12 26 12 26 12 27 12 27 5 7 5 7 5 7 21 31 32 21 31 32 21 31 32 6 10 6 10 6 10 9 35 9 35 66.5132 -113.9973 -67.213 112.2765 179.4599 -1.0506 -158.4071 19.2171 -21.8784 155.7458 89.8912 -92.4845 179.9179 -0.0073 0.0005 179.9778 -1.4661 178.7646 178.4678 -1.3014 -0.9463 179.3601 179.1212 -0.5724 -179.93 -0.0158 0.5566 -179.5292 0.0117 -179.9086 -0.0119 -179.9983 179.0521 -0.8237 0.5536 -179.3223 178.9939 -0.5399 1.3619 -178.1719 -178.9019 0.6458 -1.2629 178.2848 -179.7628 -0.2426 -0.0001 179.5201 179.8708 0.3833 0.0953 -179.3922 -0.7319 179.7463 178.8044 -0.7174 0.5395 -179.9667 -179.0095 0.4843 2.6616 -177.6554 -118.9931 60.6898 125.0208 -55.2963 -170.9138 -49.018 66.093 -48.3434 73.5525 -171.3365 65.7529 -172.3513 -57.2403 4.8825 -175.2479 -116.7906 63.079 127.2785 -52.8519 0.0062 179.9909 -179.9689 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 10958 LenP2D= 33514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.25D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00307 0.00385 0.00458 0.00535 0.00974 0.01369 0.01384 0.01397 0.01643 0.01764 0.01781 0.01792 0.01841 0.01873 0.01942 0.02048 0.02068 0.02079 0.02121 0.02144 0.02167 0.02170 0.02350 0.03317 0.03458 0.03726 0.03785 0.04357 0.04834 0.05376 0.05515 0.05691 0.07342 0.09193 0.09541 0.10602 0.11725 0.12297 0.12822 0.13064 0.13794 0.14793 0.15391 0.15910 0.15993 0.16008 0.16012 0.16032 0.16053 0.16141 0.17657 0.17753 0.20917 0.21861 0.22031 0.22226 0.22411 0.22991 0.23134 0.23466 0.24598 0.24952 0.25295 0.25312 0.25348 0.26178 0.27157 0.27841 0.29430 0.30461 0.31400 0.31849 0.32253 0.32415 0.32445 0.33823 0.33877 0.33929 0.34224 0.35017 0.35117 0.36762 0.37134 0.40475 0.41576 0.41715 0.42001 0.43454 0.43502 0.44235 0.44615 0.44868 0.46020 0.46171 0.47101 0.47822 0.47996 0.50127 0.51512 0.56845 0.62591 0.89753 0.98403 1.00013 RFO step: Lambda=-2.16899457D-07. 1 2 3 0.00200018 0.00000240 0.00000000 0.00000114 0.00000048 0.00000048 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 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 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 3.07188 3.08060 3.87014 3.53128 3.56750 3.37343 2.39121 2.39513 2.68003 2.64821 1.93405 2.59364 1.95568 2.52435 2.62202 2.61557 1.92475 1.92729 2.65201 2.65666 2.68957 2.69308 2.66302 2.06850 2.65557 2.06729 2.06130 2.07264 2.89344 2.90318 2.09753 2.09184 2.90175 2.09404 2.08984 2.62853 2.05579 2.06102 2.13232 1.89454 1.91438 1.81925 1.89779 1.76912 1.51712 2.24930 2.01536 2.01822 2.00716 1.79238 2.03083 1.96352 2.13095 2.06995 2.08135 2.05979 2.06619 2.15720 2.14313 2.04444 2.09562 2.07027 2.09977 2.11306 2.04979 2.11159 2.12158 2.08566 2.08483 2.11270 2.10772 2.09515 2.08028 1.95456 1.90801 1.93415 1.87490 1.93627 1.85191 2.15169 2.14959 1.98162 1.93979 1.88621 1.94378 1.90074 1.93279 1.85760 2.14358 1.96286 2.17648 2.12632 2.14671 2.00993 1.93998 2.10500 2.23758 2.03988 2.07499 2.16790 -0.23405 1.98930 -2.53177 -0.30842 1.78109 -2.27874 -2.42472 0.71202 -0.05224 3.08450 1.85805 -1.28839 3.12829 -0.03724 0.04518 -3.06138 -0.02654 3.11632 -3.14017 0.00269 0.02456 -3.09158 3.13815 0.02201 2.00740 -1.10728 -0.08896 3.07955 0.01864 3.13576 0.01837 3.13029 3.12885 0.00968 0.03406 -3.08511 3.11823 -0.00944 -0.01824 3.13728 -3.12170 0.04248 0.01475 -3.10425 -3.14113 0.00325 -0.00084 -3.13964 3.13781 -0.01373 -0.00255 3.12909 0.01071 -3.13372 3.13826 -0.00616 -0.00403 -3.13576 3.11484 -0.01689 0.33825 -2.82877 -1.73751 1.37866 2.51054 -0.65647 -2.71672 -0.63202 1.40243 -0.62153 1.46317 -2.78556 1.39535 -2.80314 -0.76869 0.33677 -2.82753 -1.73923 1.37965 2.50704 -0.65727 -0.04789 3.12513 3.05532 -0.05484 -0.00004 -0.00005 -0.00001 0.00010 0.00000 -0.00002 -0.00004 0.00011 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00009 0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -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 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00010 -0.00006 -0.00006 0.00058 0.00052 0.00014 0.00000 -0.00002 0.00003 -0.00006 -0.00001 0.00006 -0.00012 -0.00035 0.00000 0.00000 0.00003 0.00000 -0.00008 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00003 0.00003 -0.00004 0.00001 0.00007 0.00004 0.00003 -0.00001 0.00019 -0.00053 -0.00026 0.00062 -0.00021 0.00026 -0.00013 -0.00001 0.00001 0.00000 -0.00061 0.00095 0.00007 0.00020 -0.00013 0.00011 0.00001 0.00015 -0.00020 0.00005 -0.00006 0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00005 0.00007 -0.00003 -0.00010 0.00012 -0.00002 -0.00001 0.00003 -0.00003 0.00017 -0.00012 0.00000 0.00011 -0.00014 0.00002 -0.00009 0.00007 0.00011 0.00002 0.00005 0.00009 -0.00009 -0.00021 -0.00022 -0.00006 0.00028 0.00004 0.00003 -0.00007 0.00007 -0.00009 0.00003 -0.00009 0.00013 -0.00004 0.00001 0.00044 -0.00030 0.00014 -0.00036 0.00007 0.00028 0.00006 0.00014 -0.00009 0.00086 0.00064 0.00019 0.00003 -0.00001 -0.00047 -0.00014 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0.00153 0.00146 0.00157 0.00132 0.00124 0.00136 0.00129 0.00121 0.00133 -0.00034 -0.00045 -0.00023 -0.00034 -0.00029 -0.00040 -0.00002 0.00006 0.00056 0.00065 -0.00023 -0.00014 -0.00173 0.00082 0.00009 0.00012 -0.00001 0.00010 0.00003 -0.00006 -0.00001 0.00023 -0.00015 -0.00042 0.00018 -0.00007 0.00004 0.00002 -0.00009 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00006 -0.00007 0.00003 -0.00003 0.00014 -0.00050 0.00007 0.00040 -0.00032 0.00025 -0.00013 -0.00002 0.00001 0.00000 -0.00030 0.00144 0.00015 0.00007 -0.00002 0.00006 -0.00005 -0.00011 -0.00004 0.00015 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00004 -0.00007 -0.00008 0.00015 0.00001 -0.00009 0.00008 0.00000 -0.00002 0.00002 0.00005 0.00004 0.00000 -0.00015 0.00015 -0.00011 0.00001 -0.00011 0.00010 0.00015 -0.00006 0.00012 0.00006 -0.00018 -0.00010 -0.00035 0.00011 0.00024 -0.00002 0.00001 0.00001 0.00008 -0.00025 0.00020 -0.00014 -0.00004 0.00018 -0.00105 0.00003 -0.00118 -0.00009 -0.00105 0.00004 0.00189 0.00155 0.00187 0.00153 0.00231 0.00197 -0.00025 -0.00035 0.00020 -0.00080 -0.00058 -0.00090 -0.00037 -0.00069 -0.00007 -0.00010 -0.00027 -0.00031 0.00127 0.00137 -0.00060 -0.00049 0.00040 0.00029 -0.00025 -0.00046 -0.00029 -0.00021 -0.00002 0.00005 -0.00039 -0.00041 -0.00003 -0.00005 0.00041 0.00060 0.00005 0.00024 -0.00024 -0.00020 0.00009 0.00013 0.00024 0.00013 -0.00007 -0.00019 -0.00004 -0.00008 -0.00003 -0.00007 0.00000 0.00011 -0.00020 -0.00008 -0.00005 -0.00001 0.00008 0.00012 0.00018 0.00022 0.00186 0.00198 0.00189 0.00184 0.00196 0.00187 0.00171 0.00183 0.00174 -0.00142 -0.00150 -0.00147 -0.00155 -0.00129 -0.00136 -0.00004 0.00020 0.00105 0.00129 3.07165 3.08046 3.86840 3.53210 3.56759 3.37355 2.39120 2.39523 2.68006 2.64815 1.93404 2.59388 1.95553 2.52393 2.62220 2.61550 1.92479 1.92731 2.65192 2.65666 2.68961 2.69311 2.66305 2.06850 2.65557 2.06734 2.06130 2.07266 2.89338 2.90317 2.09753 2.09185 2.90170 2.09408 2.08990 2.62846 2.05582 2.06098 2.13247 1.89404 1.91445 1.81964 1.89747 1.76937 1.51699 2.24928 2.01537 2.01823 2.00685 1.79381 2.03098 1.96359 2.13092 2.07001 2.08130 2.05967 2.06615 2.15735 2.14313 2.04444 2.09562 2.07018 2.09982 2.11310 2.04972 2.11151 2.12172 2.08567 2.08473 2.11278 2.10771 2.09513 2.08030 1.95461 1.90804 1.93415 1.87475 1.93642 1.85181 2.15170 2.14948 1.98171 1.93994 1.88615 1.94390 1.90080 1.93262 1.85750 2.14322 1.96297 2.17672 2.12630 2.14672 2.00994 1.94007 2.10475 2.23778 2.03974 2.07495 2.16808 -0.23510 1.98934 -2.53295 -0.30851 1.78004 -2.27870 -2.42283 0.71357 -0.05038 3.08603 1.86036 -1.28642 3.12804 -0.03759 0.04538 -3.06218 -0.02712 3.11541 -3.14054 0.00200 0.02450 -3.09168 3.13787 0.02170 2.00867 -1.10590 -0.08956 3.07906 0.01904 3.13605 0.01813 3.12983 3.12856 0.00946 0.03404 -3.08506 3.11784 -0.00984 -0.01827 3.13723 -3.12129 0.04309 0.01481 -3.10400 -3.14137 0.00305 -0.00075 -3.13951 3.13805 -0.01361 -0.00262 3.12891 0.01066 -3.13380 3.13824 -0.00623 -0.00403 -3.13564 3.11464 -0.01697 0.33819 -2.82878 -1.73743 1.37878 2.51072 -0.65625 -2.71486 -0.63004 1.40432 -0.61969 1.46513 -2.78369 1.39705 -2.80131 -0.76695 0.33535 -2.82903 -1.74071 1.37809 2.50575 -0.65863 -0.04793 3.12532 3.05638 -0.05356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000023 0.007553 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231366e-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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 17 19 19 19 22 22 23 3 4 8 11 20 22 18 21 12 18 30 20 33 20 23 21 36 37 13 14 15 16 15 24 16 25 26 27 18 19 28 29 21 31 32 23 34 35 1.6256 1.6302 2.048 1.8687 1.8878 1.7851 1.2654 1.2674 1.4182 1.4014 1.0235 1.3725 1.0349 1.3358 1.3875 1.3841 1.0185 1.0199 1.4034 1.4058 1.4233 1.4251 1.4092 1.0946 1.4053 1.094 1.0908 1.0968 1.5311 1.5363 1.11 1.107 1.5355 1.1081 1.1059 1.391 1.0879 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 8 20 12 12 18 1 1 20 20 21 21 36 1 1 13 7 7 15 11 11 15 11 11 16 12 12 13 12 12 14 18 18 18 19 19 28 5 5 7 17 17 17 21 21 31 2 2 8 6 6 10 2 2 23 9 9 22 1 1 1 1 1 1 2 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 8 11 8 11 11 22 18 30 30 20 33 33 23 36 37 37 13 14 14 15 16 16 15 24 24 16 25 25 13 26 26 14 27 27 19 28 29 28 29 29 7 17 17 21 31 32 31 32 32 8 9 9 10 19 19 23 34 34 22 35 35 122.1732 108.5492 109.686 104.2351 108.7355 101.3631 86.9247 128.8755 115.4714 115.6356 115.0016 102.6956 116.3582 112.5012 122.0943 118.5995 119.2528 118.0171 118.3839 123.5984 122.792 117.1379 120.07 118.6175 120.3082 121.0694 117.4445 120.985 121.5574 119.4993 119.4518 121.0487 120.7633 120.0433 119.191 111.9878 109.3208 110.8188 107.424 110.9399 106.1069 123.2825 123.1623 113.5382 111.1418 108.0719 111.3703 108.9042 110.7408 106.4327 122.8178 112.4638 124.7029 121.829 122.9974 115.1604 111.1528 120.6076 128.2037 116.8766 118.8882 124.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 8 8 22 22 20 20 18 18 30 30 12 12 30 30 1 1 33 33 23 23 20 20 36 36 37 37 1 1 14 14 1 1 13 13 7 7 16 16 7 7 15 15 11 11 24 24 11 11 25 25 19 19 28 28 29 29 18 18 18 28 28 28 29 29 29 17 17 31 31 32 32 2 2 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 8 8 8 8 8 8 11 11 11 11 11 11 20 20 22 22 12 12 12 12 18 18 18 18 20 20 20 20 20 20 23 23 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 20 33 20 33 20 33 13 14 13 14 13 14 8 9 23 34 15 16 15 16 5 17 5 17 2 9 2 9 2 8 22 35 6 19 6 19 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 12 26 12 26 12 27 12 27 5 7 5 7 5 7 21 31 32 21 31 32 21 31 32 6 10 6 10 6 10 9 35 9 -13.4101 113.9787 -145.0599 -17.6711 102.0488 -130.5624 -138.9262 40.796 -2.9933 176.7289 106.4585 -73.8193 179.2381 -2.1338 2.5885 -175.404 -1.5208 178.5518 -179.9183 0.1543 1.4072 -177.1342 179.8025 1.261 115.0155 -63.4424 -5.0971 176.4451 1.0682 179.6658 1.0527 179.3522 179.2698 0.5544 1.9517 -176.7637 178.6616 -0.5406 -1.045 179.7528 -178.8602 2.4341 0.8453 -177.8603 -179.9734 0.1864 -0.0481 -179.8883 179.7831 -0.7868 -0.1464 179.2838 0.6134 -179.549 179.8093 -0.3531 -0.2307 -179.6656 178.4671 -0.9678 19.3801 -162.0765 -99.5518 78.9917 143.8433 -37.6132 -155.6567 -36.2123 80.3532 -35.6108 83.8336 -159.6009 79.9474 -160.6082 -44.0426 19.2956 -162.0058 -99.6508 79.0478 143.6427 -37.6587 -2.744 179.0565 175.0572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.29349999999977 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444411 0.000000 1.436563 4.933777 0.000000 1.435629 4.937228 2.515410 0.000000 6.804100 9.342613 7.745778 7.009584 0.000000 11.019588 13.255934 11.615603 11.560865 4.948955 0.000000 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0.43227 1.13254 0.85900 0.96213 1.01575 1.24103 1.15249 1.01910 0.44233 0.38923 0.28778 1.13242 0.85926 0.97036 0.84092 1.31414 1.07401 1.03336 0.41641 0.25654 0.31178 1.13243 0.85928 0.97012 0.83416 1.29946 1.06692 1.04993 0.44044 0.30193 0.27525 1.15917 0.83108 0.82161 0.77143 0.96841 1.03503 1.10668 0.13368 0.26010 0.39613 1.15917 0.83107 0.80637 0.81294 0.95505 1.12740 1.03015 0.19542 0.42025 0.33448 1.15973 0.83042 0.88426 0.73851 0.90110 0.98089 1.04935 -0.05540 0.28599 0.25707 1.15912 0.83128 0.82626 0.72410 0.98734 1.07778 1.08491 0.21925 0.35642 0.36328 1.17416 0.81389 0.74050 0.54729 0.86305 0.93166 0.90214 -0.06481 0.15692 0.20132 1.17442 0.81403 0.77112 0.30852 0.82195 0.90838 0.83599 -0.09149 -0.09655 0.04849 1.17438 0.81396 0.75328 0.55417 0.92362 0.87841 0.81392 -0.05106 0.15425 0.19746 1.17438 0.81401 0.75446 0.52809 0.93228 0.88496 0.80124 -0.00607 0.15370 0.14465 1.17431 0.81404 0.75082 0.55375 0.93233 0.89260 0.81851 0.03727 0.16145 0.17791 1.17430 0.81407 0.74728 0.54813 0.91780 0.88507 0.84310 0.12239 0.16407 0.22374 1.17420 0.81418 0.72024 0.67552 0.85672 0.91153 0.93017 0.09209 0.17940 0.21670 1.17453 0.81400 0.79130 0.25587 0.90524 0.81405 0.77442 0.05424 0.07486 0.10953 1.17421 0.81422 0.72428 0.64121 0.86430 0.91340 0.91846 0.09174 0.17956 0.18988 1.17443 0.81430 0.77759 0.37202 0.87288 0.84216 0.84800 -0.03451 0.19863 0.17541 1.17455 0.81410 0.79274 0.22307 0.88812 0.79062 0.80949 0.09652 0.07800 0.10090 1.17433 0.81425 0.76025 0.56803 0.85519 0.89512 0.90584 0.10475 0.25938 0.16997 1.17443 0.81428 0.77230 0.40036 0.88564 0.82971 0.87760 0.09083 0.18245 0.14446 0.50705 0.21125 0.50703 0.21147 0.50019 0.18019 0.51703 0.23823 0.49861 0.22667 0.50355 0.23865 0.49469 0.18752 0.50193 0.23148 0.50561 0.24156 0.48097 0.15409 0.50968 0.21050 0.51178 0.22611 0.50137 0.18552 0.49314 0.17390 7.8844 1.9854 -3.0744 8.6924 -134.5931 -145.9522 -158.1746 1.4059 29.9761 2.3458 11.6468 0.2878 -11.9346 1.4059 29.9761 2.3458 399.4238 -31.2638 1.6178 115.8900 237.8313 47.0193 58.2617 -6.3841 -9.0248 6.2633 -16344.9686 -1141.1321 -1106.7480 1210.6302 1393.4726 111.8458 210.9695 72.3823 161.5641 -3438.3996 -3909.3949 -350.2237 -61.6958 42.9923 29.3386 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 0 340.29349999999977 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368998 0.000000 1.625569 4.340229 0.000000 1.630184 5.193722 2.849929 0.000000 7.028446 10.612022 8.023489 7.222667 0.000000 11.117462 13.956064 11.918216 11.663049 4.797916 0.000000 6.067428 9.288012 6.771373 6.778492 2.347601 5.160828 0.000000 2.047987 2.873367 2.992467 2.914392 7.855060 11.539405 6.792427 0.000000 3.438009 2.697325 3.367004 4.879441 8.619874 11.616387 6.965355 2.399125 0.000000 12.044162 15.357670 12.825674 12.393234 5.205049 2.317873 6.180671 12.772879 13.065969 0.000000 1.868674 5.645975 2.860242 2.847170 5.289222 9.263740 4.199023 3.032201 3.908107 10.211075 0.000000 4.650742 8.012317 5.415624 5.392615 2.986357 6.525457 1.418212 5.456307 5.800317 7.505702 2.782244 0.000000 2.815166 6.748294 4.024324 3.067551 4.254961 8.608414 3.764968 3.945759 5.191323 9.374867 1.403385 2.446786 0.000000 2.822417 5.811079 3.243573 4.134367 5.389292 8.782149 3.726594 3.581005 3.537030 9.903232 1.405846 2.460577 2.475767 0.000000 4.131678 7.868944 5.182671 4.469918 2.897735 7.223491 2.494668 5.097041 6.021451 7.971988 2.418636 1.423257 1.409208 2.857139 0.000000 4.124601 7.074386 4.594472 5.247426 4.388003 7.427573 2.426124 4.808843 4.663883 8.585074 2.402549 1.425116 2.831244 1.405269 2.467633 0.000000 8.469123 11.644675 9.207522 9.033012 2.462762 2.834749 2.453986 9.136694 9.306025 3.769544 6.605169 3.835693 5.966919 6.173765 4.573370 4.835955 0.000000 7.068909 10.441880 7.903416 7.539717 1.265374 4.229059 1.401372 7.822994 8.231531 4.993404 5.226044 2.543604 4.475627 4.991698 3.070540 3.775514 1.531141 0.000000 9.579395 12.965110 10.372014 9.958429 2.852392 2.466606 3.777605 10.354466 10.707564 2.465933 7.747569 5.059598 6.926134 7.479580 5.520794 6.197160 1.536295 2.542839 0.000000 2.907574 1.887841 3.175705 4.054742 8.760202 12.120568 7.401313 1.372498 1.335829 13.483332 3.851301 6.126530 4.994765 3.963349 6.037033 5.207101 9.766122 8.560255 11.084723 0.000000 10.918597 14.080551 11.712301 11.354389 4.246525 1.267449 4.978397 11.545030 11.771890 1.384103 9.068582 6.330892 8.302590 8.700516 6.894460 7.366311 2.533733 3.855621 1.535542 12.213558 0.000000 5.179083 1.785140 4.799173 6.362722 10.966189 13.870698 9.323619 3.879525 2.367472 15.395879 6.122514 8.167249 7.387600 5.868771 8.330468 7.013776 11.640126 10.591294 13.057558 2.527661 14.086169 0.000000 4.657891 2.629361 4.266725 6.066462 9.899921 12.639837 8.122357 3.580822 1.387514 14.172514 5.244634 7.032840 6.558863 4.752869 7.358914 5.802633 10.413490 9.430010 11.857945 2.264575 12.862495 1.390958 0.000000 2.919893 6.906986 4.281817 2.556903 4.714074 9.283734 4.672502 4.090391 5.743398 9.910525 2.172117 3.448429 1.094605 3.456967 2.185439 3.925494 6.703263 5.177317 7.507676 5.303772 8.909221 7.780900 7.112343 0.000000 2.943798 5.195331 2.917232 4.485245 6.431090 9.552293 4.611299 3.444962 2.753640 10.767659 2.180977 3.460813 3.460557 1.093961 3.950674 2.186468 7.016073 5.941488 8.381761 3.443708 9.543374 5.013352 3.828906 4.348507 0.000000 4.997029 8.782383 6.125196 5.055430 2.177463 6.832891 2.738432 5.952121 7.048747 7.376246 3.418193 2.177654 2.182047 3.947787 1.090795 3.451748 4.298369 2.775718 4.987170 6.983836 6.390530 9.335298 8.400132 2.536710 5.041375 0.000000 4.985889 7.488420 5.231703 6.235679 4.897136 7.215713 2.639748 5.507783 4.902037 8.513043 3.400150 2.190666 3.927987 2.163605 3.461089 1.096795 4.788535 4.037437 6.243132 5.677968 7.268816 7.169118 5.860264 5.022231 2.512907 4.356601 0.000000 8.781587 11.634858 9.584333 9.399471 3.049332 2.359993 2.876764 9.206630 9.301548 3.939127 6.929181 4.207861 6.353823 6.435743 4.999371 5.098940 1.109963 2.168179 2.147895 9.785907 2.564183 11.585985 10.367304 7.109487 7.224668 4.778394 4.968138 0.000000 8.617090 11.737190 9.171021 9.324806 3.287828 3.194805 2.605089 9.353262 9.277342 4.097312 6.757652 4.000759 6.301745 6.142519 4.964346 4.758544 1.106953 2.185067 2.191142 9.863540 2.963445 11.588106 10.304166 7.133746 6.879424 4.873625 4.508398 1.771752 0.000000 6.538625 9.470214 7.073465 7.430426 3.219749 5.004381 1.023454 7.165909 6.996152 6.220289 4.700062 2.075386 4.522092 3.934769 3.377692 2.531917 2.502438 2.062119 3.977723 7.603206 4.978059 9.311916 8.038503 5.506381 4.639469 3.744469 2.294837 2.785071 2.281516 0.000000 9.407809 12.864739 10.338990 9.622515 2.403638 3.046950 3.980755 10.162106 10.755318 2.887006 7.629707 5.092055 6.654107 7.552546 5.279026 6.368895 2.155072 2.594377 1.108119 11.002649 2.165268 13.103693 11.971034 7.100793 8.527013 4.569385 6.587231 2.624198 3.067876 4.419492 0.000000 9.753699 13.342284 10.440336 10.105206 3.224054 3.289579 4.118487 10.722298 11.069861 2.629844 7.951921 5.335379 7.133534 7.701697 5.762537 6.449539 2.195769 2.983158 1.105896 11.455960 2.187159 13.431169 12.219335 7.692441 8.598280 5.230164 6.503971 3.063829 2.459770 4.317797 1.773210 0.000000 2.489351 2.932230 3.529497 2.763801 8.352182 12.197436 7.523335 1.034902 3.289346 13.371874 3.710779 6.178363 4.392660 4.480740 5.625186 5.682894 9.817842 8.452878 10.961760 2.053299 12.171523 4.318629 4.311680 4.282514 4.434820 6.365778 6.450512 9.890836 10.111467 7.981342 10.680687 11.336403 0.000000 6.229095 2.519480 5.749423 7.375394 12.015769 14.788416 10.322824 4.934533 3.407685 16.364177 7.199216 9.199628 8.473444 6.898852 9.404536 8.011017 12.612096 11.606348 14.050178 3.599540 15.044399 1.087878 2.233817 8.863946 6.000428 10.414091 8.093864 12.529807 12.527036 10.261150 14.123508 14.429788 5.296441 0.000000 5.396415 3.688053 4.871787 6.901021 10.109559 12.515509 8.162235 4.509686 2.139353 14.104917 5.733901 7.197263 7.067973 4.993763 7.717500 5.874350 10.370301 9.512818 11.854732 3.267342 12.790398 2.197764 1.090642 7.738234 3.986602 8.780475 5.728980 10.301150 10.160418 7.942556 12.065573 12.205118 5.318321 2.677824 0.000000 12.060688 15.575868 12.827556 12.319817 5.188739 3.238780 6.371759 12.928969 13.326425 1.018535 10.261560 7.630032 9.360192 10.042671 7.980750 8.768963 4.095128 5.134912 2.631433 13.694936 2.109787 15.679578 14.470601 9.829037 10.943239 7.318467 8.776343 4.491566 4.418930 6.510107 2.908401 2.432046 13.497912 16.670741 14.440584 0.000000 12.952922 16.151835 13.740994 13.327043 6.132743 2.547426 7.035540 13.604744 13.841561 1.019880 11.110835 8.384460 10.297033 10.760961 8.891275 9.423104 4.589500 5.885420 3.405135 14.286781 2.075411 16.149533 14.917916 10.843926 11.599089 8.308218 9.293418 4.586735 4.869652 7.006601 3.801356 3.631709 14.210427 17.099193 14.818204 1.758635 0.000000 0.5831269 0.0617740 0.0579956 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= 242 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 11029 LenP2D= 33553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1817.34425244841 -1816.82059971943 0.523652728979 -1817.83399601577 -1.013396296339 -1817.84632673614 -0.012330720374 -1818.10655018346 -0.260223447316 -1818.13445280763 -0.027902624171 -1818.14058511003 -0.006132302398 -1818.14118930972 -0.000604199688 -1818.14129026533 -0.000100955615 -1818.14129743296 -0.000007167629 -1818.14129835841 -0.000000925445 -1818.14131428860 -0.000015930190 -1818.14131721333 -0.000002924739 -1818.14131565421 0.000001559127 -1818.14131745838 -0.000001804170 -1818.14131747182 -0.000000013442 -1818.14131747245 -0.000000000628 -1818.14131747260 -0.000000000151 -1818.14131747254 0.000000000056 -1818.14131747252 0.000000000021 -1818.14131747 20 1.813549554579e+03 -8.407027633418e+03 2.711317369676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. 3.10197984e+00 7.81112618e-01 -1.20954654e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050812207 0.060041800 -0.100478500 0.025064199 0.018241107 -0.031638713 -0.071923301 -0.181578089 -0.023308807 -0.031165543 0.098464377 0.168608140 -0.009822744 0.060908692 0.040015213 0.003809574 -0.047742642 -0.050495390 -0.002104073 0.003435407 0.003233059 -0.009697416 0.025751151 -0.035783396 -0.000133179 -0.001638606 0.002459952 -0.005113520 -0.001601033 0.000218152 0.061386543 0.000648515 -0.012017731 0.017556618 -0.005338154 -0.008756305 -0.010742907 0.010204810 0.007259493 -0.012294562 -0.012912972 -0.008232006 0.007267703 0.011230043 0.007499681 0.002512363 0.002843134 0.002630317 0.006788449 -0.005257815 -0.007318290 0.000431434 -0.064817357 -0.040329887 -0.005880128 0.007176081 0.006665575 -0.016361876 -0.006078783 0.012054291 0.010571816 0.043492863 0.041698387 -0.013695599 0.001737849 0.000218150 0.005129287 -0.016081166 0.022424444 -0.000313132 -0.001741432 -0.000776439 -0.000141263 0.001530250 0.001410257 -0.002694797 -0.004695953 -0.002792350 0.002771045 -0.003612082 -0.003037439 -0.000939444 0.000970380 0.005661427 -0.002718112 0.003086835 -0.000090766 0.001951475 0.002669326 0.001351583 0.001772567 -0.004551901 -0.000411776 0.001340085 -0.000275695 -0.003246526 0.003615135 -0.005079681 0.006681325 -0.005870893 0.004210537 -0.004941305 -0.002383875 0.001191967 -0.001250573 -0.005179165 0.009441267 0.011481975 0.006395029 -0.004273029 -0.006665221 0.181578089 0.033634561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1818.23685854097 -1818.23690947018 -0.000050929212 -1818.23687165730 0.000037812880 -1818.23691105460 -0.000039397300 -1818.23691329684 -0.000002242241 -1818.23691340973 -0.000000112885 -1818.23691346260 -0.000000052871 -1818.23691346652 -0.000000003924 -1818.23691346655 -0.000000000022 -1818.23691346654 0.000000000007 -1818.23691347 10 1.811453352638e+03 -8.322247590071e+03 2.670908223741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296383 -88.133959 -18.780184 -18.779276 -18.762641 -18.744627 -14.067681 -14.049954 -14.034388 -14.022062 -10.029824 -10.017739 -10.008638 -9.985781 -9.965206 -9.952827 -9.949981 -9.941487 -9.940171 -9.939138 -9.927699 -9.927499 -9.923661 -7.888286 -7.735119 -5.908517 -5.906231 -5.905060 -5.756573 -5.752720 -5.746934 -0.979522 -0.976195 -0.956488 -0.913435 -0.891371 -0.889385 -0.841050 -0.839246 -0.809585 -0.745846 -0.743182 -0.720165 -0.710414 -0.673178 -0.657723 -0.625518 -0.598808 -0.574967 -0.564750 -0.545029 -0.535614 -0.521239 -0.512875 -0.500337 -0.477615 -0.476161 -0.466810 -0.451132 -0.449490 -0.435763 -0.429486 -0.420850 -0.411061 -0.405436 -0.401998 -0.397184 -0.394436 -0.384606 -0.378774 -0.369782 -0.366343 -0.360096 -0.349198 -0.340970 -0.337084 -0.331762 -0.317353 -0.300383 -0.285607 -0.279335 -0.264446 -0.258913 -0.258473 -0.253073 -0.249358 -0.243532 -0.241934 -0.229475 -0.225095 -0.214864 -0.207070 -0.137267 -0.087495 -0.065442 -0.058006 -0.049111 -0.034543 -0.033093 -0.021798 -0.002273 0.006706 0.012436 0.027573 0.032899 0.043741 0.073445 0.080548 0.083427 0.088253 0.092575 0.112775 0.121983 0.125648 0.132196 0.135669 0.139629 0.146116 0.151374 0.160828 0.164376 0.171233 0.181694 0.190482 0.200197 0.205790 0.215757 0.230270 0.241937 0.248776 0.253880 0.257962 0.260603 0.268535 0.273839 0.281258 0.289630 0.292389 0.296534 0.300400 0.304625 0.311044 0.316474 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0.38871 1.13252 0.85919 0.97325 0.86416 1.31250 1.02926 1.03735 0.45006 0.28246 0.31156 1.13252 0.85921 0.97345 0.85557 1.30305 1.03255 1.04166 0.46650 0.38609 0.21807 1.15915 0.83109 0.82367 0.75643 0.97424 1.06366 1.08179 0.11749 0.30612 0.34685 1.15974 0.83047 0.86543 0.84955 1.08623 0.92520 0.92072 0.33288 0.19434 0.27827 1.15976 0.83036 0.88920 0.73821 1.10988 0.92795 0.88730 0.25642 0.06339 0.15101 1.15914 0.83129 0.82627 0.72861 0.96856 1.18288 0.98777 0.18726 0.54593 0.20002 1.17442 0.81390 0.75041 0.58717 0.78394 0.90965 0.88737 -0.04856 0.09635 0.12363 1.17442 0.81409 0.76966 0.30563 0.82985 0.88128 0.85144 -0.10211 -0.04333 0.01268 1.17439 0.81400 0.75446 0.57063 0.90271 0.86348 0.84671 -0.05862 0.17988 0.20693 1.17439 0.81402 0.75868 0.53613 0.94676 0.84710 0.81904 0.05493 0.11780 0.08723 1.17435 0.81406 0.75254 0.55978 0.94336 0.85542 0.82653 0.09314 0.15674 0.14766 1.17433 0.81409 0.74744 0.56334 0.90491 0.86646 0.85725 0.08995 0.20020 0.22999 1.17422 0.81418 0.72096 0.67972 0.85152 0.91799 0.92429 0.08454 0.20992 0.18832 1.17458 0.81407 0.79093 0.26628 0.87209 0.79678 0.79674 0.07154 0.09037 0.09834 1.17423 0.81423 0.72469 0.64661 0.85301 0.94538 0.89221 0.08736 0.23329 0.14275 1.17454 0.81420 0.77714 0.43440 0.80558 0.86935 0.84445 0.15319 0.10934 0.14470 1.17462 0.81417 0.79360 0.23683 0.86720 0.71214 0.87541 0.06513 0.16147 0.05379 1.17446 0.81421 0.76314 0.59817 0.95497 0.80596 0.83409 0.17516 0.13614 0.22523 1.17443 0.81429 0.77428 0.39969 0.85304 0.89651 0.84005 0.09701 0.13585 0.16589 0.50581 0.20550 0.50403 0.20100 0.50278 0.17734 0.51364 0.25118 0.49720 0.20565 0.51061 0.25854 0.49585 0.18740 0.50052 0.20964 0.51074 0.25948 0.48788 0.19811 0.50443 0.22234 0.51113 0.22916 0.49261 0.18839 0.48719 0.17490 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 S S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.923015 0.265826 -0.492260 -0.528954 -0.252292 -0.268659 -0.460496 -0.442823 -0.013482 -0.617733 -0.078283 0.506388 -0.254577 -0.156092 -0.323580 -0.447965 -0.565662 0.228272 -0.513767 -0.126899 0.245648 -0.481516 -0.151032 0.288688 0.294963 0.319878 0.235178 0.297149 0.230846 0.316755 0.289840 0.229776 0.314013 0.273223 0.259708 0.318997 0.337908 0.00000 1.62616527e+00 -1.11073332e+00 -9.69520833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1333 -2.8232 -2.4643 5.5792 -102.0475 -147.7421 -167.9390 -9.6778 37.4893 5.9369 37.1953 -8.4992 -28.6961 -9.6778 37.4893 5.9369 530.6394 -119.7176 -82.8000 52.9862 -73.3460 -0.8763 39.6277 -61.9640 -37.1499 -22.9907 -13800.4697 -758.0021 -1983.4004 228.4034 2045.4355 232.9465 -218.5374 780.9902 -258.0410 -3526.9490 -4105.1550 -448.9467 74.9811 176.8825 168.2528 0 -1818.2369135 8.6E-9 4.069E-5 27.6538304,-6.3189708,-21.3348596,-7.1951788,27.8724128,4.4139142 C01 [X(C13H14N4O4S2)] 1.6261653 -1.1107333 -0.9695208 @ -0.000114659 -0.000016092 0.000060640 -0.000011806 -0.000006061 0.000004743 0.000003600 0.000043174 -0.000016966 0.000027975 -0.000038778 -0.000031544 0.000002266 -0.000035943 -0.000013441 -0.000021416 -0.000001846 -0.000109544 -0.000003629 -0.000006038 0.000004763 -0.000025790 0.000092776 0.000065070 0.000002531 0.000078329 0.000116735 -0.000057345 0.000003152 -0.000038329 0.000120987 0.000010870 -0.000028580 0.000037450 -0.000006360 0.000003593 -0.000023760 -0.000005439 0.000016457 0.000031137 0.000003766 -0.000020086 -0.000016026 -0.000003034 0.000016251 -0.000027901 0.000008317 0.000005330 -0.000023395 0.000004760 0.000034222 -0.000009317 0.000030099 -0.000040944 0.000008078 -0.000004600 -0.000051100 0.000041229 -0.000127203 -0.000064472 0.000058280 0.000002041 0.000164387 0.000066778 0.000054696 -0.000028871 -0.000077415 -0.000064384 -0.000032527 -0.000003661 -0.000004142 -0.000001697 -0.000023967 0.000002620 -0.000003261 0.000000742 -0.000002442 -0.000005842 0.000004623 -0.000004523 -0.000003716 0.000007548 0.000003092 0.000000487 -0.000008944 -0.000001067 0.000002208 0.000005945 0.000003015 0.000005269 -0.000003954 0.000006372 0.000007861 0.000022455 -0.000015355 0.000005913 -0.000001391 -0.000022992 -0.000058369 -0.000026536 -0.000006381 0.000034164 0.000021475 0.000026285 -0.000009614 0.000009788 -0.000000518 0.000012298 0.000008026 -0.000000165 -0.000001488 340.29349999999977 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230552 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H14N4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.29349999999977 0 1 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11161.inp" -scrdir="/scratch/" chk=000230552-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230552 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000046 0.078275 0.028183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.6490735442 274 632 274 92 92 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 37 37 37 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 0 340.29349999999977 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368998 0.000000 1.625570 4.340229 0.000000 1.630183 5.193722 2.849929 0.000000 7.028447 10.612023 8.023490 7.222667 0.000000 11.117463 13.956063 11.918216 11.663049 4.797916 0.000000 6.067429 9.288012 6.771374 6.778492 2.347600 5.160828 0.000000 2.047987 2.873367 2.992467 2.914392 7.855061 11.539405 6.792427 0.000000 3.438009 2.697325 3.367004 4.879441 8.619875 11.616387 6.965355 2.399125 0.000000 12.044163 15.357670 12.825675 12.393234 5.205048 2.317873 6.180671 12.772879 13.065969 0.000000 1.868674 5.645975 2.860242 2.847170 5.289223 9.263740 4.199023 3.032201 3.908107 10.211075 0.000000 4.650742 8.012317 5.415624 5.392615 2.986357 6.525457 1.418212 5.456308 5.800317 7.505702 2.782244 0.000000 2.815166 6.748294 4.024325 3.067551 4.254961 8.608414 3.764968 3.945759 5.191323 9.374867 1.403385 2.446786 0.000000 2.822417 5.811079 3.243573 4.134367 5.389293 8.782149 3.726595 3.581006 3.537029 9.903233 1.405846 2.460577 2.475767 0.000000 4.131678 7.868944 5.182671 4.469918 2.897735 7.223491 2.494669 5.097041 6.021451 7.971988 2.418636 1.423257 1.409208 2.857139 0.000000 4.124602 7.074387 4.594473 5.247426 4.388002 7.427572 2.426124 4.808843 4.663884 8.585074 2.402549 1.425116 2.831244 1.405270 2.467633 0.000000 8.469124 11.644675 9.207523 9.033012 2.462762 2.834748 2.453985 9.136695 9.306025 3.769544 6.605169 3.835693 5.966920 6.173766 4.573371 4.835954 0.000000 7.068910 10.441880 7.903416 7.539717 1.265373 4.229059 1.401371 7.822994 8.231531 4.993404 5.226044 2.543604 4.475627 4.991698 3.070540 3.775513 1.531141 0.000000 9.579396 12.965110 10.372014 9.958428 2.852391 2.466606 3.777604 10.354466 10.707564 2.465934 7.747569 5.059598 6.926134 7.479579 5.520794 6.197159 1.536295 2.542839 0.000000 2.907574 1.887841 3.175705 4.054742 8.760202 12.120567 7.401313 1.372498 1.335829 13.483332 3.851301 6.126530 4.994765 3.963349 6.037033 5.207101 9.766121 8.560255 11.084722 0.000000 10.918597 14.080551 11.712302 11.354389 4.246525 1.267449 4.978396 11.545031 11.771890 1.384103 9.068582 6.330892 8.302590 8.700516 6.894460 7.366311 2.533733 3.855621 1.535542 12.213558 0.000000 5.179084 1.785140 4.799173 6.362722 10.966189 13.870698 9.323620 3.879525 2.367472 15.395879 6.122514 8.167249 7.387600 5.868771 8.330468 7.013776 11.640127 10.591294 13.057558 2.527661 14.086169 0.000000 4.657892 2.629361 4.266724 6.066462 9.899921 12.639837 8.122357 3.580822 1.387514 14.172515 5.244634 7.032841 6.558863 4.752869 7.358914 5.802634 10.413491 9.430010 11.857945 2.264574 12.862496 1.390958 0.000000 2.919893 6.906986 4.281818 2.556903 4.714074 9.283734 4.672502 4.090392 5.743398 9.910525 2.172117 3.448429 1.094604 3.456967 2.185439 3.925493 6.703263 5.177317 7.507675 5.303772 8.909221 7.780901 7.112343 0.000000 2.943799 5.195332 2.917233 4.485245 6.431090 9.552293 4.611299 3.444962 2.753640 10.767659 2.180977 3.460813 3.460557 1.093961 3.950674 2.186469 7.016072 5.941487 8.381761 3.443708 9.543374 5.013352 3.828906 4.348507 0.000000 4.997029 8.782383 6.125197 5.055430 2.177464 6.832891 2.738433 5.952121 7.048747 7.376246 3.418193 2.177654 2.182047 3.947788 1.090795 3.451748 4.298369 2.775718 4.987169 6.983836 6.390530 9.335298 8.400132 2.536710 5.041375 0.000000 4.985890 7.488421 5.231703 6.235678 4.897136 7.215712 2.639748 5.507783 4.902037 8.513042 3.400150 2.190666 3.927987 2.163605 3.461089 1.096795 4.788535 4.037437 6.243131 5.677968 7.268816 7.169119 5.860265 5.022230 2.512907 4.356601 0.000000 8.781587 11.634858 9.584333 9.399471 3.049332 2.359993 2.876763 9.206630 9.301548 3.939127 6.929181 4.207861 6.353823 6.435743 4.999372 5.098939 1.109963 2.168179 2.147896 9.785907 2.564183 11.585985 10.367304 7.109486 7.224668 4.778394 4.968137 0.000000 8.617090 11.737190 9.171021 9.324806 3.287827 3.194805 2.605089 9.353263 9.277342 4.097312 6.757652 4.000759 6.301745 6.142519 4.964346 4.758544 1.106953 2.185067 2.191141 9.863540 2.963445 11.588106 10.304166 7.133745 6.879424 4.873625 4.508398 1.771752 0.000000 6.538625 9.470213 7.073465 7.430425 3.219749 5.004381 1.023454 7.165909 6.996152 6.220290 4.700062 2.075387 4.522092 3.934769 3.377692 2.531917 2.502438 2.062119 3.977723 7.603206 4.978059 9.311916 8.038504 5.506381 4.639469 3.744469 2.294836 2.785071 2.281517 0.000000 9.407809 12.864739 10.338991 9.622515 2.403638 3.046950 3.980754 10.162107 10.755318 2.887006 7.629707 5.092055 6.654107 7.552547 5.279027 6.368895 2.155072 2.594377 1.108119 11.002649 2.165267 13.103693 11.971034 7.100793 8.527013 4.569385 6.587231 2.624198 3.067876 4.419492 0.000000 9.753699 13.342283 10.440336 10.105206 3.224053 3.289579 4.118486 10.722298 11.069861 2.629844 7.951920 5.335379 7.133534 7.701697 5.762537 6.449539 2.195769 2.983157 1.105895 11.455959 2.187159 13.431169 12.219335 7.692441 8.598280 5.230164 6.503970 3.063829 2.459768 4.317796 1.773210 0.000000 2.489350 2.932230 3.529496 2.763801 8.352183 12.197435 7.523335 1.034901 3.289346 13.371873 3.710779 6.178363 4.392660 4.480740 5.625185 5.682894 9.817842 8.452877 10.961760 2.053299 12.171522 4.318629 4.311680 4.282514 4.434819 6.365778 6.450511 9.890836 10.111466 7.981341 10.680687 11.336402 0.000000 6.229096 2.519480 5.749423 7.375394 12.015770 14.788416 10.322825 4.934533 3.407685 16.364177 7.199216 9.199628 8.473444 6.898852 9.404536 8.011018 12.612096 11.606348 14.050178 3.599540 15.044399 1.087878 2.233817 8.863947 6.000428 10.414091 8.093865 12.529807 12.527037 10.261150 14.123508 14.429788 5.296442 0.000000 5.396415 3.688053 4.871787 6.901021 10.109559 12.515508 8.162235 4.509686 2.139353 14.104917 5.733901 7.197263 7.067973 4.993763 7.717500 5.874350 10.370301 9.512818 11.854732 3.267341 12.790397 2.197764 1.090642 7.738233 3.986602 8.780475 5.728981 10.301149 10.160418 7.942555 12.065573 12.205117 5.318321 2.677824 0.000000 12.060688 15.575868 12.827557 12.319817 5.188739 3.238781 6.371758 12.928970 13.326425 1.018535 10.261560 7.630031 9.360192 10.042672 7.980750 8.768963 4.095128 5.134912 2.631433 13.694936 2.109787 15.679578 14.470601 9.829036 10.943239 7.318467 8.776343 4.491566 4.418929 6.510108 2.908401 2.432046 13.497911 16.670741 14.440584 0.000000 12.952922 16.151835 13.740994 13.327043 6.132742 2.547426 7.035539 13.604744 13.841561 1.019880 11.110835 8.384459 10.297033 10.760961 8.891275 9.423103 4.589500 5.885420 3.405135 14.286781 2.075411 16.149533 14.917916 10.843926 11.599088 8.308218 9.293418 4.586735 4.869652 7.006601 3.801356 3.631709 14.210426 17.099193 14.818204 1.758636 0.000000 C13H14N4O4S2 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 0 340.29349999999977 AuxInfo=1/0/N:15,16,13,14,19,17,23,22,12,11,21,18,20,10,9,7,8,6,5,3,4,2,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:37SSO1O1O1O1NNN2NC3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;;s1;s7;s11;s11;s12s13;s12s14;;s5s7s17;s17;s2s8s9;s6s10s19;s2;s9s22;s13;s14;s15;s16;s17;s17;s7;s19;s19;s8;s22;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831269 0.0617740 0.0579956 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= 15225 NPrTT= 76768 LenC2= 11029 LenP2D= 33553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1817.38737102251 -1817.49089168199 -0.103520659474 -1815.23554638581 2.255345296173 -1817.52220150944 -2.286655123629 -1817.42049203372 0.101709475721 -1818.20389384815 -0.783401814431 -1818.21896435278 -0.015070504631 -1818.23265751593 -0.013693163150 -1818.23556882627 -0.002911310340 -1818.23636368005 -0.000794853771 -1818.23679553129 -0.000431851242 -1818.23686727242 -0.000071741130 -1818.23690655799 -0.000039285574 -1818.23692449037 -0.000017932380 -1818.23689826810 0.000026222269 -1818.23689856867 -0.000000300563 -1818.23689718837 0.000001380293 -1818.23690157036 -0.000004381990 -1818.23690210214 -0.000000531774 -1818.23690221460 -0.000000112461 -1818.23690221871 -0.000000004112 -1818.23690221890 -0.000000000187 -1818.23690221895 -0.000000000057 -1818.23690221896 -0.000000000003 -1818.23690222 24 1.811453391891e+03 -8.322247493362e+03 2.670908125708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 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= 610000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D+03 1.82D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.81D+02 4.15D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.57D+00 3.33D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.00D-03 8.78D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.57D-06 1.17D-04. 22 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.54D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 569 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.950 44.187 237.525 7.482 -22.877 138.973 685.378 139.730 650.464 8.983 -86.998 334.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3820.600S Thu Jan 4 08:10:43 2018 -88.29638 -88.13396 -18.78018 -18.77927 -18.76265 -18.74463 -14.06768 -14.04996 -14.03439 -14.02207 -10.02982 -10.01774 -10.00864 -9.98578 -9.96520 -9.95283 -9.94998 -9.94149 -9.94017 -9.93914 -9.92770 -9.92750 -9.92366 -7.88828 -7.73512 -5.90851 -5.90623 -5.90506 -5.75658 -5.75272 -5.74694 -0.97952 -0.97620 -0.95649 -0.91344 -0.89137 -0.88939 -0.84105 -0.83925 -0.80959 -0.74585 -0.74318 -0.72017 -0.71041 -0.67318 -0.65772 -0.62552 -0.59881 -0.57497 -0.56475 -0.54503 -0.53561 -0.52124 -0.51288 -0.50034 -0.47762 -0.47616 -0.46681 -0.45113 -0.44949 -0.43576 -0.42949 -0.42085 -0.41106 -0.40544 -0.40200 -0.39719 -0.39444 -0.38461 -0.37878 -0.36978 -0.36634 -0.36010 -0.34920 -0.34097 -0.33709 -0.33176 -0.31735 -0.30038 -0.28561 -0.27933 -0.26445 -0.25891 -0.25847 -0.25307 -0.24935 -0.24354 -0.24193 -0.22948 -0.22510 -0.21486 -0.20707 -0.13727 -0.08750 -0.06544 -0.05801 -0.04911 -0.03455 -0.03309 -0.02180 -0.00228 0.00670 0.01246 0.02757 0.03290 0.04374 0.07344 0.08055 0.08342 0.08825 0.09258 0.11278 0.12198 0.12565 0.13219 0.13567 0.13962 0.14612 0.15138 0.16083 0.16438 0.17123 0.18169 0.19047 0.20019 0.20580 0.21576 0.23029 0.24196 0.24876 0.25389 0.25795 0.26061 0.26855 0.27387 0.28127 0.28964 0.29241 0.29652 0.30041 0.30463 0.31105 0.31646 0.31972 0.32900 0.33496 0.34069 0.34945 0.35214 0.35506 0.35739 0.36001 0.36771 0.37645 0.37999 0.38568 0.39180 0.39645 0.40142 0.40588 0.41323 0.42294 0.43040 0.43318 0.43681 0.44734 0.45943 0.46872 0.47608 0.48024 0.49296 0.50261 0.50558 0.51259 0.53443 0.53867 0.54464 0.55352 0.56998 0.57372 0.58944 0.59469 0.59522 0.60400 0.61020 0.62124 0.62926 0.63870 0.65017 0.67362 0.69354 0.70300 0.71131 0.72658 0.74670 0.75214 0.76150 0.77258 0.77610 0.79108 0.79716 0.79912 0.80309 0.81274 0.81877 0.82912 0.83969 0.85489 0.86165 0.86711 0.89588 0.90921 0.91584 0.91920 0.93372 0.93656 0.95118 0.97544 0.99126 0.99448 1.03116 1.03811 1.05077 1.06885 1.10714 1.11160 1.13709 1.14892 1.21680 1.22258 1.23358 1.28354 1.29167 1.31440 1.34013 1.38045 1.40515 1.43015 1.43257 1.45801 1.56442 1.65770 1.69740 5.06410 5.07201 5.07653 5.09176 5.13318 5.17615 7.33894 7.39304 22.26377 22.34417 22.37967 22.42048 22.44284 22.52351 22.54893 22.58000 22.59970 22.60305 22.64769 22.69358 22.75438 31.43513 31.45683 31.48075 31.49449 41.40778 41.43361 41.53268 41.53631 191.58227 191.63916 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 S S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.923126 0.265829 -0.492275 -0.528991 -0.252290 -0.268633 -0.460473 -0.442848 -0.013484 -0.617710 -0.078338 0.506424 -0.254561 -0.155989 -0.323653 -0.447927 -0.565646 0.228271 -0.513755 -0.126916 0.245575 -0.481545 -0.151052 0.288657 0.294927 0.319897 0.235160 0.297133 0.230842 0.316740 0.289852 0.229772 0.314024 0.273226 0.259732 0.318999 0.337907 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 S S O O O O N N N N C C C C C C C C C C C C C 0.923126 0.265829 -0.492275 -0.528991 -0.252290 -0.268633 -0.143733 -0.128824 -0.013484 0.039195 -0.078338 0.506424 0.034096 0.138938 -0.003756 -0.212768 -0.037672 0.228271 0.005868 -0.126916 0.245575 -0.208319 0.108680 0.00000 1.69770336e+00 -1.20157185e+00 7.01770412e-01 4.19949743e+02 4.41872391e+01 2.37525030e+02 7.48208969e+00 -2.28774932e+01 1.38973343e+02 -11.5979 -5.2014 -2.0885 0.0013 0.0014 0.0016 2.1802 15.7462 22.0136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4415 15.7325 21.9682 28.9300 36.1739 42.4839 58.5300 73.2019 74.8559 83.4803 96.9816 124.6271 140.8987 150.7796 174.9865 186.6004 206.0996 256.7240 287.1329 296.9160 317.3348 332.8114 373.3779 383.1797 403.6752 409.8835 428.8628 460.4433 492.7524 498.8539 521.1379 531.1434 535.0258 559.9598 590.6170 593.4142 612.0220 621.9251 629.5622 651.8250 660.5602 704.8820 713.0804 725.7550 729.5011 773.1388 790.0716 812.5717 822.8334 831.3080 841.9760 869.8991 872.2526 873.1263 938.4353 946.0786 950.6638 985.2618 1002.2775 1004.8627 1011.9331 1052.9538 1057.7858 1074.9257 1090.6480 1123.8166 1146.9012 1171.5703 1189.1647 1219.9288 1241.3977 1262.4943 1263.9744 1275.9471 1295.9194 1297.6601 1338.6582 1373.1607 1382.7064 1408.4944 1426.0057 1444.8158 1454.2385 1474.9818 1487.6014 1504.7131 1593.2704 1597.2266 1599.4563 1631.5315 1645.0119 2971.1071 2991.6896 3027.4511 3055.0592 3127.5043 3160.2269 3169.3661 3198.6938 3199.5125 3246.5650 3419.5158 3518.1736 3520.1143 3673.0627 4.5363 8.0202 6.0070 5.6485 8.7685 5.1467 5.9069 5.5569 4.4449 4.6782 6.7062 5.1416 8.4357 9.9591 7.5709 8.9716 4.9521 7.4278 7.6804 6.3205 5.9829 9.7095 4.6579 5.8736 8.8514 2.9930 4.4150 3.1159 1.6070 4.4084 2.8471 1.4274 7.1227 2.6710 5.4359 3.2817 5.4171 4.8461 4.7920 1.7725 1.2392 2.6316 4.6111 3.2161 1.6028 2.1643 2.1450 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