Gaussian 09 GINC-KIMIK2026 CBGUSER 000084219 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.2893999999997 0 1 AuxInfo=1/0/N:28,26,27,22,21,24,25,20,19,18,23,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,2,1/E:(2,3)(6,7)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25299.inp" -scrdir="/scratch/" chk=000084219.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084219 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 32 16 16 16 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 15 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 5 6 12 23 16 17 11 32 33 14 34 35 10 11 16 14 17 12 18 15 16 19 18 17 20 29 21 30 22 31 22 36 37 24 25 26 38 27 39 28 40 28 41 42 1.6356 1.4541 1.455 1.7532 1.3737 1.2246 1.2246 1.4161 1.0098 1.0101 1.4138 1.0116 1.01 1.3965 1.4 1.4771 1.4001 1.4772 1.3952 1.3934 1.3964 1.4772 1.4 1.3951 1.4772 1.4001 1.087 1.3951 1.0867 1.3952 1.0867 1.3935 1.0862 1.0861 1.3885 1.3887 1.3948 1.0849 1.3949 1.0861 1.3949 1.0862 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 11 11 32 14 14 34 10 10 11 9 9 14 7 7 9 1 1 11 15 15 16 8 8 10 13 13 17 3 3 9 4 4 10 12 12 14 13 13 21 15 15 22 19 19 22 20 20 21 2 2 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 12 6 12 12 23 32 33 33 34 35 35 11 16 16 14 17 17 9 12 12 11 18 18 16 19 19 10 18 18 17 20 20 9 13 13 10 15 15 14 29 29 21 30 30 22 31 31 22 36 36 21 37 37 24 25 25 26 38 38 27 39 39 28 40 40 28 41 41 27 42 42 109.0016 107.8325 104.3931 121.2123 106.0716 107.0839 123.4521 121.3484 120.3967 118.2238 119.9265 120.8254 119.2477 119.9195 120.477 119.6034 119.9109 120.4809 119.6081 122.0912 117.9267 119.9821 121.7699 118.1295 120.1006 120.4768 119.9154 119.6079 123.1229 116.8951 119.982 120.4845 119.9204 119.5951 122.5355 118.4204 119.044 122.3535 118.6097 119.0367 120.1048 121.114 118.781 119.9802 121.4959 118.5239 119.9807 121.4822 118.5371 120.1089 119.9438 119.9473 120.0944 119.9524 119.9532 119.5534 119.5409 120.9057 119.5469 121.6375 118.7995 119.5395 120.635 119.8256 120.0082 120.01 119.9809 120.0105 119.9929 119.9967 119.9892 120.0035 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 6 12 2 2 5 5 6 6 1 1 32 32 33 33 34 34 35 35 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 14 14 7 7 9 9 1 1 11 11 16 16 19 19 15 15 19 19 15 15 16 16 8 8 10 10 13 13 20 20 13 13 17 17 13 13 30 30 15 15 31 31 19 19 36 36 2 2 25 25 2 2 24 24 23 23 38 38 23 23 39 39 24 24 40 40 25 25 41 41 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 12 12 12 12 12 12 23 23 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 23 23 23 11 18 11 18 11 18 24 25 9 12 9 12 10 18 10 18 14 17 14 17 7 12 7 12 3 13 3 13 8 18 8 18 4 15 4 15 1 18 1 18 14 29 14 29 17 20 17 20 3 9 3 9 21 30 21 30 12 29 12 29 4 10 4 10 22 31 22 31 22 36 22 36 21 37 21 37 20 37 20 37 26 38 26 38 27 39 27 39 28 40 28 40 28 41 28 41 27 42 27 42 26 42 26 42 66.999 -66.3557 179.9941 -70.0403 109.995 45.0314 -134.9333 175.7786 -4.1861 -60.0022 120.0067 -177.8223 2.1165 0.1118 -179.9494 179.9184 -0.1245 0.1599 -179.883 -0.0211 179.9464 179.9918 -0.0407 179.9331 -0.0046 -0.0798 179.9826 179.9393 0.0214 -0.0479 -179.9657 179.9765 0.0207 0.0087 -179.9471 179.9457 0.0414 -0.0866 -179.991 0.1266 -179.9094 -179.9332 0.0309 179.934 -0.217 -0.0313 179.8177 0.0042 179.9847 -179.9962 -0.0157 -179.9241 -0.0029 0.0763 179.9976 0.0149 -179.9871 -179.9855 0.0125 -179.953 0.1945 0.0055 -179.847 -179.9308 -0.0228 0.0888 179.9967 -0.0035 -179.995 179.9771 -0.0144 0.0052 179.9897 -179.9929 -0.0084 0.0237 -179.9964 -179.9846 -0.0046 -0.0245 179.9955 179.991 0.0111 179.9978 -1.4793 -0.0112 178.5117 179.9985 -0.0319 0.0075 179.9771 0.0038 179.6598 -178.5611 1.0948 0.0035 -179.9866 -179.9664 0.0435 0.007 179.9118 -179.649 0.2558 -0.0107 -179.9155 179.9794 0.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 20100 NPrTT= 103914 LenC2= 15855 LenP2D= 48665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.09D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00734 0.00911 0.01129 0.01397 0.01511 0.01636 0.01704 0.01746 0.01759 0.01782 0.01825 0.01875 0.01888 0.01923 0.02088 0.02115 0.02120 0.02121 0.02155 0.02156 0.02156 0.02158 0.02158 0.02159 0.02160 0.02166 0.02183 0.02198 0.02201 0.02225 0.02255 0.02932 0.03392 0.04160 0.06252 0.06545 0.09016 0.10106 0.11077 0.14503 0.15082 0.15722 0.15994 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16042 0.16063 0.16124 0.16170 0.18965 0.19867 0.21839 0.22000 0.22043 0.22266 0.22616 0.23485 0.24036 0.24483 0.24542 0.24744 0.24999 0.25002 0.25045 0.25138 0.25186 0.25635 0.28989 0.30242 0.32027 0.34467 0.34558 0.35105 0.35187 0.35196 0.35251 0.35253 0.35262 0.35269 0.35273 0.35295 0.35411 0.37031 0.37853 0.41039 0.41623 0.41912 0.42424 0.42779 0.43561 0.44129 0.44728 0.45362 0.45686 0.45749 0.45921 0.46014 0.46038 0.46059 0.46440 0.46488 0.46572 0.46940 0.47343 0.47408 0.48862 0.54671 0.59521 0.63784 0.73574 0.89547 0.92163 0.93466 0.96931 RFO step: Lambda=-2.87338359D-07. 1 2 0.00153885 0.00000099 0.00000047 0.00000011 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.88394 3.09874 3.07271 3.54238 2.60948 2.44757 2.44801 2.57921 1.94223 1.95941 2.59642 1.92349 1.95757 2.72656 2.73711 2.78527 2.72326 2.78715 2.72555 2.61476 2.69010 2.80623 2.68080 2.70596 2.80046 2.68115 2.07165 2.65931 2.06732 2.65881 2.06750 2.68425 2.06976 2.06968 2.69575 2.69617 2.66109 2.06861 2.66008 2.06872 2.67954 2.06965 2.68091 2.06967 2.07031 1.89943 1.92802 1.67446 2.08692 1.92269 1.90772 2.02034 2.09218 2.01299 2.17417 2.10651 2.02638 2.15022 2.11042 2.10315 2.06960 2.10140 2.10615 2.07555 2.13212 2.13152 2.01941 2.11150 2.00045 2.16916 2.11139 2.08883 2.08296 2.13228 2.08288 2.06800 2.10581 2.09087 2.08651 2.13501 2.07947 2.06870 2.12634 2.08574 2.07110 2.09754 2.08523 2.10026 2.09769 2.06099 2.12451 2.09731 2.06164 2.12423 2.09643 2.09401 2.09275 2.09524 2.09499 2.09295 2.09104 2.09050 2.10093 2.08543 2.07412 2.12356 2.08563 2.07277 2.12474 2.09707 2.09301 2.09309 2.09693 2.09302 2.09323 2.09995 2.09154 2.09168 1.01928 -1.30450 3.00335 -1.50733 1.56797 0.45746 -2.75043 2.78376 -0.42412 -1.58577 1.59648 3.03035 -0.09321 -0.02135 3.13828 3.13108 -0.00207 0.00142 -3.13173 0.01191 3.13967 -3.13616 -0.00840 -3.11695 0.00770 0.03100 -3.12753 3.14031 -0.00033 -0.00761 3.13493 3.11919 -0.03078 -0.00881 3.12440 -3.12551 0.01382 0.00245 -3.14141 -0.09855 3.11599 3.05998 -0.00866 -3.08329 0.07689 -0.01048 -3.13350 0.00215 -3.14055 -3.14088 -0.00039 -3.13720 0.00347 0.00582 -3.13670 -0.00012 -3.14147 3.14007 -0.00128 -3.11965 0.00320 0.03008 -3.13026 3.12869 -0.01069 -0.01180 3.13201 0.00062 -3.14081 3.14111 -0.00031 0.00041 3.14147 -3.14144 -0.00038 -0.00033 3.14135 3.14109 -0.00042 -0.00019 3.14132 -3.14125 0.00026 -3.06816 0.05997 0.03253 -3.12252 3.06935 -0.06214 -0.03135 3.12034 -0.01741 3.13007 3.13804 0.00234 0.01504 -3.13082 -3.13696 0.00036 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0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00008 -0.00004 0.00001 -0.00009 -0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00039 0.00025 0.00015 0.00016 -0.00005 -0.00013 -0.00008 0.00006 0.00002 -0.00009 0.00006 0.00008 -0.00014 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00010 0.00002 0.00008 0.00005 0.00010 -0.00015 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00014 -0.00016 0.00002 -0.00003 0.00001 0.00002 0.00009 -0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00007 -0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00118 -0.00128 -0.00127 0.00033 0.00030 -0.00005 -0.00007 0.00002 0.00000 0.00167 0.00174 -0.00007 -0.00016 0.00009 0.00000 0.00012 0.00016 -0.00009 -0.00004 0.00011 0.00003 0.00019 0.00011 -0.00041 -0.00033 -0.00049 -0.00041 0.00038 0.00023 0.00046 0.00031 0.00029 0.00024 0.00036 0.00032 0.00002 -0.00044 -0.00006 -0.00052 0.00027 0.00029 0.00019 0.00021 0.00015 0.00001 0.00014 -0.00001 -0.00010 -0.00005 -0.00006 -0.00001 -0.00039 -0.00024 -0.00042 -0.00027 0.00003 0.00003 0.00007 0.00006 -0.00041 -0.00026 -0.00036 -0.00021 -0.00001 0.00044 -0.00007 0.00038 -0.00001 -0.00004 0.00005 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00011 0.00019 0.00004 0.00011 -0.00021 -0.00019 -0.00013 -0.00012 0.00005 0.00008 -0.00003 0.00000 0.00014 0.00014 0.00013 0.00013 -0.00005 -0.00005 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 -0.00017 0.00004 -0.00021 -0.00035 -0.00004 -0.00010 -0.00015 -0.00015 -0.00005 -0.00007 0.00001 -0.00001 -0.00009 -0.00014 0.00003 0.00003 -0.00001 0.00006 0.00014 -0.00001 -0.00011 0.00002 0.00001 -0.00011 -0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00007 -0.00006 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00006 -0.00001 -0.00003 -0.00044 0.00003 0.00041 0.00021 -0.00008 -0.00008 -0.00007 0.00010 0.00016 -0.00023 0.00007 0.00013 -0.00018 0.00005 -0.00004 -0.00001 -0.00002 0.00006 -0.00005 -0.00013 0.00010 0.00003 0.00016 0.00006 -0.00021 0.00005 -0.00001 -0.00004 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00013 -0.00011 -0.00002 0.00002 0.00001 -0.00003 0.00017 -0.00007 -0.00010 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00007 0.00008 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00006 -0.00005 0.00043 0.00054 0.00010 0.00021 0.00025 0.00036 0.00140 0.00146 0.00019 -0.00002 -0.00015 -0.00035 0.00018 0.00005 -0.00096 -0.00109 0.00020 0.00031 0.00043 0.00054 -0.00064 -0.00045 -0.00086 -0.00067 0.00090 -0.00010 0.00112 0.00013 0.00006 0.00019 -0.00005 0.00008 0.00009 -0.00092 0.00020 -0.00081 0.00066 0.00053 0.00047 0.00034 -0.00009 -0.00004 0.00004 0.00009 -0.00046 -0.00017 -0.00034 -0.00006 -0.00091 0.00006 -0.00102 -0.00006 0.00009 0.00001 0.00020 0.00013 -0.00018 -0.00023 -0.00031 -0.00035 -0.00011 0.00088 -0.00039 0.00060 0.00000 -0.00007 0.00028 0.00020 -0.00006 -0.00003 0.00002 0.00004 0.00002 0.00001 0.00011 0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00006 0.00017 -0.00001 0.00010 -0.00019 -0.00005 -0.00012 0.00001 0.00011 0.00005 -0.00001 -0.00007 0.00016 0.00013 0.00002 -0.00002 -0.00007 -0.00004 -0.00001 0.00002 -0.00007 -0.00009 -0.00003 -0.00006 3.88376 3.09878 3.07250 3.54203 2.60944 2.44747 2.44786 2.57907 1.94218 1.95934 2.59644 1.92348 1.95748 2.72642 2.73714 2.78529 2.72325 2.78721 2.72569 2.61476 2.68999 2.80625 2.68081 2.70585 2.80044 2.68116 2.07165 2.65926 2.06732 2.65876 2.06750 2.68422 2.06974 2.06966 2.69571 2.69610 2.66103 2.06857 2.66009 2.06869 2.67951 2.06964 2.68085 2.06966 2.07029 1.89900 1.92805 1.67486 2.08712 1.92260 1.90764 2.02026 2.09228 2.01315 2.17394 2.10658 2.02651 2.15004 2.11047 2.10311 2.06959 2.10139 2.10621 2.07551 2.13199 2.13162 2.01944 2.11166 2.00051 2.16895 2.11144 2.08882 2.08292 2.13233 2.08285 2.06797 2.10579 2.09086 2.08653 2.13514 2.07936 2.06869 2.12636 2.08575 2.07107 2.09771 2.08516 2.10016 2.09770 2.06098 2.12450 2.09733 2.06163 2.12423 2.09643 2.09396 2.09280 2.09523 2.09496 2.09300 2.09103 2.09047 2.10096 2.08542 2.07405 2.12364 2.08560 2.07278 2.12476 2.09707 2.09298 2.09312 2.09693 2.09301 2.09324 2.09995 2.09156 2.09166 1.01927 -1.30444 3.00330 -1.50690 1.56851 0.45756 -2.75021 2.78401 -0.42377 -1.58438 1.59794 3.03054 -0.09323 -0.02149 3.13792 3.13125 -0.00202 0.00045 -3.13282 0.01211 3.13998 -3.13573 -0.00786 -3.11759 0.00725 0.03014 -3.12820 3.14121 -0.00042 -0.00649 3.13506 3.11925 -0.03060 -0.00886 3.12448 -3.12541 0.01290 0.00266 3.14097 -0.09789 3.11652 3.06045 -0.00833 -3.08338 0.07684 -0.01044 -3.13341 0.00169 -3.14073 -3.14122 -0.00045 -3.13811 0.00352 0.00479 -3.13676 -0.00003 -3.14145 3.14026 -0.00116 -3.11984 0.00297 0.02977 -3.13061 3.12858 -0.00981 -0.01219 3.13261 0.00062 -3.14088 3.14140 -0.00010 0.00035 3.14143 -3.14142 -0.00034 -0.00030 3.14136 3.14119 -0.00033 -0.00018 3.14134 -3.14127 0.00026 -3.06810 0.06014 0.03252 -3.12242 3.06916 -0.06219 -0.03148 3.12036 -0.01730 3.13012 3.13803 0.00227 0.01521 -3.13070 -3.13694 0.00034 0.00123 -3.13522 3.13699 0.00054 -0.00017 3.13629 -3.13745 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000027 0.008004 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.973138e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 15 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 5 6 12 23 16 17 11 32 33 14 34 35 10 11 16 14 17 12 18 15 16 19 18 17 20 29 21 30 22 31 22 36 37 24 25 26 38 27 39 28 40 28 41 42 2.0553 1.6398 1.626 1.8745 1.3809 1.2952 1.2954 1.3649 1.0278 1.0369 1.374 1.0179 1.0359 1.4428 1.4484 1.4739 1.4411 1.4749 1.4423 1.3837 1.4235 1.485 1.4186 1.4319 1.4819 1.4188 1.0963 1.4072 1.094 1.407 1.0941 1.4204 1.0953 1.0952 1.4265 1.4268 1.4082 1.0947 1.4077 1.0947 1.418 1.0952 1.4187 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 5 5 6 1 11 11 32 14 14 34 10 10 11 9 9 14 7 7 9 1 1 11 15 15 16 8 8 10 13 13 17 3 3 9 4 4 10 12 12 14 13 13 21 15 15 22 19 19 22 20 20 21 2 2 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 12 6 12 12 23 32 33 33 34 35 35 11 16 16 14 17 17 9 12 12 11 18 18 16 19 19 10 18 18 17 20 20 9 13 13 10 15 15 14 29 29 21 30 30 22 31 31 22 36 36 21 37 37 24 25 25 26 38 38 27 39 39 28 40 40 28 41 41 27 42 42 108.8295 110.4674 95.9393 119.5715 110.1618 109.3045 115.7567 119.8729 115.3359 124.5707 120.6944 116.1031 123.1988 120.9183 120.5014 118.5793 120.4016 120.6734 118.9204 122.1617 122.1272 115.7038 120.9801 114.6175 124.2836 120.9736 119.6814 119.3449 122.1704 119.3404 118.4874 120.654 119.7979 119.5481 122.3273 119.1447 118.528 121.8302 119.5043 118.6654 120.1802 119.4751 120.3361 120.1886 118.0862 121.7252 120.1669 118.1235 121.7096 120.1167 119.9778 119.9055 120.0485 120.0341 119.9175 119.8076 119.7766 120.3745 119.4862 118.8382 121.671 119.4978 118.761 121.7386 120.1531 119.9206 119.9255 120.145 119.9211 119.9335 120.3181 119.8366 119.8446 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5 6 12 2 2 5 5 6 6 1 1 32 32 33 33 34 34 35 35 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 14 14 7 7 9 9 1 1 11 11 16 16 19 19 15 15 19 19 15 15 16 16 8 8 10 10 13 13 20 20 13 13 17 17 13 13 30 30 15 15 31 31 19 19 36 36 2 2 25 25 2 2 24 24 23 23 38 38 23 23 39 39 24 24 40 40 25 25 41 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 2 2 2 12 12 12 12 12 12 23 23 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 23 23 23 11 18 11 18 11 18 24 25 9 12 9 12 10 18 10 18 14 17 14 17 7 12 7 12 3 13 3 13 8 18 8 18 4 15 4 15 1 18 1 18 14 29 14 29 17 20 17 20 3 9 3 9 21 30 21 30 12 29 12 29 4 10 4 10 22 31 22 31 22 36 22 36 21 37 21 37 20 37 20 37 26 38 26 38 27 39 27 39 28 40 28 40 28 41 28 41 27 42 27 42 26 42 26 58.4006 -74.7424 172.0791 -86.3636 89.8382 26.2103 -157.5879 159.4976 -24.3005 -90.8581 91.4713 173.6262 -5.3408 -1.223 179.81 179.3975 -0.1184 0.0811 -179.4347 0.6826 179.8899 -179.6888 -0.4815 -178.5881 0.4411 1.7764 -179.1945 179.9267 -0.0187 -0.4362 179.6184 178.7164 -1.7638 -0.5047 179.0151 -179.0783 0.7918 0.1406 180.0107 -5.6464 178.5332 175.324 -0.4963 -176.6593 4.4052 -0.6006 -179.5361 0.123 -179.9404 -179.9592 -0.0226 -179.7485 0.1987 0.3333 -179.7194 -0.0067 -179.9928 179.9125 -0.0736 -178.743 0.1832 1.7232 -179.3505 179.2608 -0.6124 -0.6759 179.4509 0.0353 -179.9549 179.9726 -0.0176 0.0234 179.9928 -179.991 -0.0216 -0.0187 179.986 179.9711 -0.0241 -0.0107 179.9845 -179.9801 0.0151 -175.7924 3.4362 1.8641 -178.9073 175.8608 -3.5603 -1.7963 178.7825 -0.9977 179.3399 179.7963 0.1339 0.8619 -179.3828 -179.7348 0.0205 0.0745 -179.6326 179.7369 0.0298 -0.0057 179.7014 -179.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2893999999997 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74094 1.22752 0.97557 1.00537 1.16184 0.38622 1.80031 1.80002 1.79774 0.20827 0.20738 0.20874 0.75297 0.75177 0.71702 0.52415 0.27742 0.41028 1.13223 0.85939 0.92967 0.93716 1.08211 1.26930 1.13604 0.29903 0.45502 0.38137 1.13239 0.85929 0.96341 0.85857 1.30547 1.11637 0.99907 0.41063 0.22708 0.36248 1.13239 0.85929 0.96418 0.85524 1.29251 1.13125 0.99551 0.39898 0.24173 0.36046 1.13254 0.85905 0.95756 1.02137 1.24816 1.11649 1.04362 0.45611 0.36834 0.30763 1.13256 0.85900 0.96264 1.00874 1.20457 0.97143 1.22461 0.43886 0.27329 0.43718 1.15906 0.83129 0.81639 0.77985 1.01228 0.97198 1.16050 0.22314 0.21960 0.50549 1.15907 0.83132 0.81689 0.76999 1.03020 0.93928 1.17252 0.26300 0.18729 0.52705 1.17416 0.81368 0.74351 0.45975 0.90686 0.92686 0.84139 -0.12990 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0.81408 0.75744 0.52378 0.94698 0.92346 0.75242 0.16225 -0.05390 0.22986 1.17436 0.81402 0.77489 0.25003 0.74500 0.88888 0.94094 -0.05032 0.05854 -0.02675 1.17432 0.81408 0.75480 0.51837 0.93198 0.82950 0.88905 0.09129 0.17419 0.17682 1.17434 0.81408 0.75536 0.52552 0.92008 0.83610 0.88491 0.08678 0.20750 0.17438 1.17439 0.81412 0.75809 0.50767 0.91397 0.82956 0.87938 0.00874 0.19413 0.12229 1.17439 0.81415 0.75856 0.50005 0.91380 0.82436 0.88578 0.01708 0.15283 0.14818 1.17438 0.81415 0.75694 0.51659 0.93934 0.82060 0.86589 0.15694 0.14130 0.05688 0.51010 0.19612 0.51430 0.19323 0.51447 0.19456 0.49334 0.17128 0.47627 0.14597 0.49906 0.18793 0.47621 0.14658 0.51962 0.23654 0.51969 0.23674 0.51347 0.21182 0.51486 0.22589 0.51897 0.24164 0.51906 0.24121 0.51955 0.24096 -0.4948 0.0655 -2.4529 2.5032 -136.5365 -157.3792 -174.1317 2.6526 -7.4839 5.0026 19.4793 -1.3634 -18.1159 2.6526 -7.4839 5.0026 -53.8345 -29.1614 -40.6270 -42.0978 124.4708 -77.7710 -12.5846 0.9658 -6.6173 35.0763 -13091.0731 -2161.9131 -829.1575 30.5927 -197.7697 32.7685 39.1173 -156.7996 12.0378 -3013.9652 -2781.4866 -577.1461 125.8013 12.3860 0.5608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2893999999997 AuxInfo=1/0/N:22,21,20,19,18,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,1;28,26,27,24,25,23,2/E:(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:42S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055291 0.000000 5.595689 6.022083 0.000000 6.895118 7.316060 5.533007 0.000000 1.639783 3.014733 5.411871 7.899696 0.000000 1.626009 3.034023 6.985277 7.318856 2.822141 0.000000 3.168218 3.865601 2.584662 6.159230 2.840425 4.664760 0.000000 5.164038 5.706318 6.161695 2.580496 6.478369 5.167790 5.653653 0.000000 4.204859 4.786360 2.427260 3.722744 4.695204 5.289369 2.462801 3.771125 0.000000 4.685188 5.236280 3.723937 2.422560 5.543139 5.410804 3.772460 2.464343 1.442833 0.000000 2.894395 3.659809 2.864913 4.936543 3.257168 4.170091 1.364861 4.289795 1.448416 2.515400 0.000000 1.874548 2.921554 4.301137 5.083514 2.884747 2.858867 2.456993 3.684306 2.447500 2.816012 1.442300 0.000000 6.722553 7.108805 2.399200 3.691888 7.023785 7.825578 4.367401 5.207050 2.543269 2.916089 3.861388 4.990261 0.000000 4.119218 4.746471 4.928242 2.859535 5.300798 4.467511 4.280687 1.373967 2.502586 1.441088 2.916362 2.440718 4.356986 0.000000 7.030395 7.417588 3.693793 2.401080 7.610194 7.908123 5.210549 4.369514 2.922477 2.543303 4.370592 5.180324 1.423540 3.856423 0.000000 5.405039 5.863042 1.295196 4.238545 5.581670 6.628653 2.883617 4.996256 1.473899 2.532369 2.512523 3.801453 1.484995 3.852538 2.531311 0.000000 6.158433 6.604459 4.238096 1.295430 6.989519 6.824649 4.997883 2.888747 2.535405 1.474896 3.866036 4.290755 2.524632 2.511526 1.481937 2.943353 0.000000 2.754886 3.583515 5.134906 4.289436 4.077849 3.057706 3.738068 2.422044 2.854523 2.468937 2.498612 1.383674 5.208429 1.431934 5.012172 4.328364 3.814445 0.000000 7.910099 8.235621 2.812976 4.858190 8.027298 9.103410 5.244733 6.597095 3.837551 4.334674 5.018558 6.265890 1.418616 5.775598 2.457420 2.506484 3.819713 6.594265 0.000000 8.424786 8.759880 4.858099 2.821669 9.027239 9.243325 6.600168 5.250232 4.341268 3.839234 5.789383 6.564859 2.459033 5.017545 1.418805 3.826338 2.506578 6.283846 2.831070 0.000000 9.159773 9.450861 4.219979 5.071678 9.370216 10.272280 6.617046 7.200298 4.992845 5.191616 6.282013 7.439743 2.449597 6.596700 2.831224 3.801259 4.313114 7.594187 1.407246 2.449230 0.000000 9.387589 9.684877 5.067873 4.228292 9.816530 10.335153 7.200415 6.621450 5.196163 4.992552 6.606737 7.568388 2.833322 6.278272 2.449264 4.318223 3.799828 7.461368 2.450301 1.406980 1.420446 0.000000 2.932175 1.380879 7.098709 8.687528 3.474826 3.641968 4.857630 7.014317 6.097752 6.613086 4.899859 4.211308 8.375348 6.106105 8.755003 7.088355 7.978771 4.894181 9.434632 10.096223 10.679236 10.978962 0.000000 3.731797 2.429033 7.113110 9.544995 3.667304 4.700455 4.940271 8.109668 6.593195 7.351115 5.347285 4.988272 8.701304 7.071036 9.283477 7.352990 8.699769 5.912762 9.604555 10.632886 10.903237 11.372353 1.426527 0.000000 3.738114 2.428848 8.411592 9.398157 4.479286 3.857862 6.150656 7.467224 7.184518 7.497629 6.037241 5.116992 9.523281 6.766526 9.760754 8.291866 8.842547 5.520522 10.652598 11.071128 11.852821 12.044100 1.426752 2.475662 0.000000 4.960920 3.706996 8.425981 10.917980 4.784413 5.706075 6.275866 9.412680 7.999539 8.750289 6.745061 6.353734 10.076038 8.424708 10.676207 8.728116 10.094710 7.233732 10.937560 12.016068 12.237825 12.735551 2.448572 1.408187 2.841378 0.000000 4.964769 3.706548 9.540709 10.790327 5.427183 5.038012 7.260877 8.868194 8.490135 8.872571 7.300313 6.454020 10.789283 8.171909 11.090937 9.527416 10.216937 6.918203 11.862743 12.402969 13.085698 13.335017 2.448453 2.841457 1.407655 2.460520 0.000000 5.474439 4.202138 9.549316 11.484420 5.556689 5.849035 7.316052 9.750354 8.848549 9.429762 7.605240 6.982684 11.039430 8.909848 11.506591 9.722249 10.782810 7.667586 11.993965 12.836874 13.263964 13.654452 2.822721 2.449397 2.449468 1.417950 1.418678 0.000000 2.807690 3.626624 6.204175 4.969013 4.316997 2.526214 4.603453 2.670745 3.950494 3.470014 3.476881 2.146881 6.282204 2.199533 5.997324 5.424252 4.706290 1.096268 7.676736 7.208634 8.644231 8.439986 4.794333 5.978276 5.145139 7.199399 6.527805 7.435610 0.000000 7.945158 8.257511 2.448087 5.812273 7.852180 9.252748 5.028516 7.325623 4.146626 4.940924 5.094120 6.456570 2.161150 6.363964 3.436634 2.681701 4.683654 6.995338 1.093981 3.924736 2.190027 3.453478 9.367995 9.378514 10.659717 10.665439 11.800906 11.805958 8.091382 0.000000 8.832904 9.163743 5.813717 2.461122 9.585235 9.494939 7.330714 5.037414 4.949089 4.151003 6.380625 6.962802 3.438144 5.098278 2.161807 4.690950 2.685002 6.468582 3.924818 1.094074 3.452646 2.189701 10.519359 11.173131 11.390276 12.554919 12.747155 13.284320 7.287816 5.018235 0.000000 2.704472 3.532223 3.528138 7.006871 1.957672 4.231304 1.027784 6.208136 3.388297 4.589338 2.077638 2.666109 5.392149 4.861640 6.208608 3.908780 5.901270 4.045021 6.247791 7.606815 7.628463 8.224740 4.319936 4.292548 5.608706 5.566219 6.627643 6.611403 4.729295 5.973824 8.309968 0.000000 4.203809 4.751061 1.739490 6.280750 3.764965 5.696502 1.036875 6.189538 2.595812 4.030337 2.036945 3.360518 3.878918 4.828879 4.943968 2.436964 5.033591 4.533684 4.532291 6.263107 5.934511 6.678175 5.702295 5.635433 7.044141 6.929932 8.109775 8.062549 5.481328 4.166767 7.104780 1.827795 0.000000 5.183442 5.725781 7.009426 3.513580 6.616439 4.885959 6.212190 1.017868 4.586827 3.386649 4.872290 3.997967 6.200482 2.086051 5.387323 5.897414 3.906422 2.621858 7.598804 6.244567 8.218096 7.624754 6.946395 8.152037 7.210591 9.387234 8.587066 9.581162 2.430855 8.301064 5.972539 6.637156 6.859077 0.000000 6.093188 6.572513 6.300420 1.749388 7.334499 6.183579 6.203855 1.035901 4.046465 2.613138 4.852970 4.490091 4.959088 2.052642 3.897856 5.051097 2.459349 3.339714 6.278860 4.552807 6.695802 5.954670 7.902556 8.949649 8.400703 10.272106 9.800144 10.654775 3.698127 7.119126 4.187855 6.868982 6.601934 1.806605 0.000000 10.078649 10.340671 4.873154 6.142792 10.183967 11.246577 7.386453 8.295517 5.965571 6.260006 7.188208 8.408898 3.442082 7.675147 3.926488 4.677680 5.408362 8.636178 2.172610 3.439723 1.095269 2.183713 11.526671 11.657181 12.741008 12.960558 13.937452 14.040729 9.697178 2.529846 4.359854 8.374928 6.612520 9.313307 7.784263 0.000000 10.442759 10.716692 6.138220 4.884457 10.902261 11.347897 8.295619 7.393288 6.265092 5.966578 7.685856 8.609466 3.928543 7.187053 3.442208 5.413415 4.677913 8.428766 3.440614 2.172940 2.183809 1.095229 12.014297 12.424621 13.054291 13.782580 14.349210 14.687783 9.373379 4.360431 2.530279 9.319852 7.766368 8.372977 6.633839 2.512762 0.000000 3.726440 2.652539 6.250228 9.225065 3.381813 4.987138 4.194937 8.037750 6.034070 6.958148 4.806726 4.736212 7.996568 6.885304 8.708092 6.625888 8.273451 5.824778 8.803105 10.055973 10.127786 10.697416 2.177076 1.094659 3.457693 2.190880 3.935783 3.452499 6.084517 8.495464 10.679396 3.569706 4.770794 8.212331 8.815234 10.829437 11.758306 0.000000 3.735203 2.650884 8.626769 8.955342 4.798459 3.492386 6.413775 6.857298 7.119471 7.225843 6.072023 4.969429 9.498010 6.323943 9.579128 8.346172 8.533677 5.102786 10.711204 10.853187 11.852028 11.917045 2.176482 3.457150 1.094722 3.935734 2.191156 3.453181 4.553991 10.826123 11.073592 5.965972 7.354357 6.483850 7.808471 12.792938 12.899160 4.344462 0.000000 5.750982 4.596274 8.693095 11.644551 5.323634 6.611604 6.663996 10.280648 8.556753 9.427158 7.308188 7.088010 10.498260 9.225954 11.211922 9.139113 10.748550 8.071788 11.248916 12.543438 12.565993 13.166873 3.443543 2.172793 3.936548 1.095210 3.451158 2.181632 8.123457 10.878047 13.149907 5.933097 7.200740 10.318066 11.110446 13.218752 14.215597 2.529280 5.030932 0.000000 5.757078 4.595726 10.535893 11.432194 6.321117 5.569363 8.246282 9.385326 9.355880 9.627360 8.198129 7.246709 11.685224 8.814639 11.902956 10.456610 10.951058 7.566789 12.800771 13.192967 13.996145 14.178070 3.443465 3.936639 2.172330 3.451110 1.095222 2.182384 7.048613 12.785345 13.473201 7.622495 9.123931 9.001104 10.328810 14.873626 15.175179 5.030994 2.529896 4.353076 0.000000 6.524185 5.297518 10.550660 12.572843 6.517582 6.829731 8.332934 10.824230 9.927087 10.523788 8.675608 8.068195 12.092635 10.000937 12.582797 10.770256 11.873322 8.752688 13.016431 13.909104 14.291111 14.707343 3.918282 3.439622 3.439676 2.180967 2.181708 1.095563 8.492517 12.794674 14.363169 7.598197 9.050437 10.629815 11.731874 15.045666 15.739058 4.358807 4.359701 2.509395 2.510394 0.000000 0.3716783 0.0778470 0.0709379 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= 294 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 103914 LenC2= 15673 LenP2D= 47811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 290 290 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1651.60196896671 -1651.70727644963 -0.105307482921 -1650.92079564480 0.786480804827 -1651.94818103803 -1.027385393235 -1652.12834306442 -0.180162026385 -1652.21323899397 -0.084895929555 -1652.33721967172 -0.123980677741 -1652.34424246195 -0.007022790238 -1652.34697797404 -0.002735512085 -1652.34760849528 -0.000630521244 -1652.34770589008 -0.000097394797 -1652.34771691307 -0.000011022987 -1652.34772062048 -0.000003707419 -1652.34771798196 0.000002638524 -1652.34771234351 0.000005638447 -1652.34764920988 0.000063133635 -1652.34767417784 -0.000024967963 -1652.34766966710 0.000004510740 -1652.34767425338 -0.000004586277 -1652.34767448369 -0.000000230310 -1652.34767448761 -0.000000003921 -1652.34767448789 -0.000000000281 -1652.34767448781 0.000000000076 -1652.34767448789 -0.000000000079 -1652.34767448800 -0.000000000104 -1652.34767449 25 1.648349740862e+03 -9.234022474490e+03 3.253197178605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. -1.94654624e-01 2.57863321e-02 -9.65044747e-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 16 8 8 8 8 8 7 7 6 6 6 6 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 -0.069293737 -0.007337970 -0.047287942 -0.012509307 0.035575743 -0.079469088 0.031219332 0.077445328 0.014804946 -0.030758259 -0.077781532 -0.014738461 0.025255079 0.106138354 0.137413865 0.064319877 -0.153067478 0.011045374 -0.011478866 -0.023033410 -0.010316858 0.013760882 0.018294796 0.004525275 -0.014727398 0.017028049 0.000480575 -0.022435257 -0.004553592 -0.005354690 0.031317372 0.070251645 0.014068987 -0.030913196 -0.030800890 -0.022614270 0.006714167 0.002542449 0.001388857 -0.016519757 -0.051934766 -0.006658726 0.002380885 -0.007516092 -0.000135257 -0.021566286 -0.058529053 -0.010768746 0.024585096 0.058320808 0.011058603 0.020429202 0.005996840 0.001955628 -0.003522250 0.012419979 0.000621595 -0.011348911 -0.005679573 -0.002811613 -0.001479908 0.012316731 0.001088757 -0.009606511 -0.007632637 -0.002747696 0.019870373 0.002433240 0.003005714 0.002471542 0.015232584 0.014608268 -0.003249461 -0.012567683 -0.014399816 0.004398469 0.005264343 0.004731026 0.004105127 -0.001932825 -0.007603662 0.014064895 0.002906863 -0.000661086 0.006556912 -0.001887332 0.000706147 0.007222577 0.001931604 0.001664389 0.003495188 -0.006746012 -0.000063953 0.005868891 -0.002713704 0.005374045 -0.013737291 0.004279153 -0.002325309 0.005895677 -0.002203123 0.001080865 -0.011743234 0.004903692 -0.001675025 -0.003382925 0.005223852 -0.000066751 -0.006096427 -0.001074804 -0.001299573 -0.005333928 0.000052825 0.004578671 -0.004812014 -0.003717806 -0.002036686 0.001918638 0.003661779 0.004312198 0.002367948 -0.002689165 -0.004879510 0.006296794 0.001178788 -0.000599069 0.153067478 0.030014452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1652.46151447011 -1652.46156496399 -0.000050493881 -1652.46154332840 0.000021635592 -1652.46156505411 -0.000021725714 -1652.46156610939 -0.000001055276 -1652.46156617387 -0.000000064480 -1652.46156619440 -0.000000020533 -1652.46156619712 -0.000000002727 -1652.46156619731 -0.000000000185 -1652.46156619735 -0.000000000037 -1652.46156619731 0.000000000038 -1652.46156620 11 1.645426877599e+03 -9.062850333380e+03 3.170158603522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302781 -18.802934 -18.796015 -18.795653 -18.764661 -18.761975 -14.029251 -14.023377 -9.999239 -9.999108 -9.997863 -9.990692 -9.984545 -9.975938 -9.955110 -9.946845 -9.946276 -9.935662 -9.935321 -9.929981 -9.927906 -9.927585 -9.927025 -9.926880 -9.926469 -9.926112 -9.923359 -9.922773 -7.894719 -5.915088 -5.913160 -5.910706 -0.993161 -0.955267 -0.952314 -0.939708 -0.904853 -0.877365 -0.866504 -0.806739 -0.792483 -0.787125 -0.756580 -0.710771 -0.702409 -0.696400 -0.691797 -0.678993 -0.661178 -0.627608 -0.606251 -0.590683 -0.567183 -0.565048 -0.547999 -0.536183 -0.526918 -0.525538 -0.495554 -0.485874 -0.482903 -0.467091 -0.461131 -0.455661 -0.447120 -0.437373 -0.430500 -0.423459 -0.420102 -0.415458 -0.410290 -0.406959 -0.398012 -0.394386 -0.394190 -0.382330 -0.378801 -0.376214 -0.372900 -0.365923 -0.362532 -0.349756 -0.332200 -0.330380 -0.329710 -0.328527 -0.325529 -0.316393 -0.299853 -0.278164 -0.274445 -0.268201 -0.266520 -0.259845 -0.247096 -0.245597 -0.244329 -0.244098 -0.228983 -0.227078 -0.218405 -0.188199 -0.162061 -0.140487 -0.092277 -0.082095 -0.058368 -0.055533 -0.044283 -0.041716 -0.019544 -0.007611 0.003841 0.007722 0.054189 0.079746 0.080556 0.092309 0.095946 0.102130 0.110803 0.116259 0.117502 0.120554 0.128406 0.134481 0.138792 0.140764 0.147092 0.149446 0.151965 0.155373 0.169912 0.179397 0.187703 0.195415 0.197380 0.199090 0.205332 0.208266 0.211236 0.221636 0.228767 0.234519 0.248034 0.253441 0.255901 0.260452 0.261268 0.267323 0.268119 0.274681 0.282231 0.283307 0.285222 0.292615 0.298380 0.305511 0.311583 0.317170 0.319134 0.324710 0.335067 0.339863 0.340172 0.343085 0.345023 0.348599 0.354204 0.354309 0.361973 0.365004 0.366802 0.369632 0.370675 0.372699 0.374932 0.382287 0.382965 0.384634 0.388335 0.397064 0.400749 0.402101 0.407447 0.410981 0.415215 0.427259 0.435916 0.445849 0.450233 0.457146 0.463099 0.466589 0.474983 0.476728 0.478374 0.481483 0.501041 0.508848 0.515719 0.532413 0.541366 0.543383 0.549246 0.560971 0.565777 0.573246 0.585342 0.595935 0.603161 0.608336 0.616270 0.624000 0.624668 0.629718 0.632710 0.638358 0.655007 0.667224 0.672857 0.686137 0.688981 0.692448 0.714794 0.738842 0.745409 0.750872 0.760491 0.793092 0.797226 0.808701 0.817053 0.821548 0.835055 0.842349 0.854577 0.859355 0.874510 0.890950 0.892832 0.904150 0.912798 0.927493 0.937939 0.948874 0.960626 0.972658 0.977320 0.987698 0.999291 1.022301 1.032602 1.038376 1.048380 1.061550 1.072981 1.079636 1.094133 1.109304 1.116623 1.147059 1.153093 1.158348 1.173146 1.181030 1.192659 1.214867 1.227062 1.231574 1.261055 1.281941 1.314550 1.326967 1.344234 1.394871 1.429544 1.459091 1.474591 1.484795 1.525058 1.654875 1.725559 1.732163 5.069885 5.108349 5.123207 7.366043 22.217405 22.250731 22.427951 22.493558 22.503394 22.535771 22.557205 22.569286 22.577406 22.603288 22.610832 22.640764 22.645308 22.688362 22.705463 22.714227 22.725023 22.742890 22.774208 22.781960 31.477260 31.503844 41.393631 41.419668 41.532755 41.533173 41.564360 191.607532 121.097769 29.117798 29.118632 29.118562 29.117359 29.117326 22.045370 22.044584 15.954349 15.955230 15.954474 15.955203 15.952132 15.956882 15.952584 15.952452 15.952538 15.951712 15.951874 15.956426 15.955411 15.955698 15.955603 15.956083 15.955185 15.954978 15.953795 15.953869 18.405843 17.467419 17.472912 17.478092 2.588467 2.503066 2.540213 2.629585 2.836360 1.879740 1.963737 1.591217 1.695939 1.562568 1.710807 1.758225 1.725919 1.620555 1.840374 1.829143 2.111669 1.823418 1.746131 1.737391 1.467609 1.647804 1.652838 1.461964 1.442613 1.643959 1.387844 1.499213 1.632059 1.577570 1.551309 1.810944 1.658966 1.603669 1.536528 1.745564 1.766218 1.397093 1.200583 1.834997 1.658973 1.252107 1.182334 1.644399 2.370646 1.687757 1.149142 1.377815 1.933183 1.326678 1.568645 1.518251 1.623247 1.418503 1.238568 1.583800 1.760934 2.031801 2.218452 2.330066 1.720470 1.681008 1.466196 1.346410 2.039582 1.357657 1.789079 2.404681 2.402548 1.728494 2.759615 2.004560 1.867465 2.145081 2.126132 1.407367 1.808167 1.913053 2.432924 2.802654 2.045194 2.111357 1.363204 1.910690 1.678490 1.505196 1.375975 1.585754 1.851060 1.612177 1.171106 1.194598 1.194880 1.462766 2.034427 1.574738 1.553018 1.444924 1.448378 1.647858 2.155339 1.680173 1.552301 1.636648 1.649288 1.433104 1.346156 0.961384 1.281328 1.978257 0.972720 1.242396 1.352501 1.593406 1.230627 1.381111 1.678576 2.017787 1.848832 1.477007 1.648869 1.810234 1.780440 1.573619 1.595697 2.028433 1.584069 1.675908 1.328417 1.424530 2.307643 2.133428 1.725388 1.877174 1.871276 1.690909 1.881524 1.876312 1.832388 1.682121 1.632632 1.926180 1.735142 1.638099 1.698157 1.953721 1.740775 2.182053 2.200703 1.864602 1.759983 2.074967 1.902533 2.117324 2.120357 2.113302 2.281441 2.076063 1.656745 1.713851 1.908885 2.358095 2.789889 2.686177 2.241781 1.723525 2.386891 2.198433 1.958690 2.233348 2.083687 1.991377 2.328987 2.024994 2.345811 2.138047 2.238117 3.338433 2.481745 2.268908 2.494671 2.716202 2.600089 2.222243 2.423700 2.080222 2.505397 2.672856 2.608585 2.765644 2.875096 2.769729 2.688113 2.385734 2.485299 2.648625 2.621950 2.728059 2.623262 2.548961 2.546815 2.771359 2.606160 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74113 1.22721 0.97963 1.00351 1.16038 0.60850 1.79689 1.79521 1.79690 0.20976 0.20855 0.21009 0.69169 0.68550 0.68346 0.51418 0.26029 0.48918 1.13269 0.85896 0.97498 0.93156 1.05582 1.29773 0.95609 0.28927 0.48792 0.39951 1.13249 0.85923 0.96461 0.88975 1.27673 1.07734 1.02113 0.42822 0.27543 0.37152 1.13249 0.85923 0.96492 0.88749 1.27386 1.08252 1.01810 0.43099 0.27322 0.37326 1.13286 0.85890 0.98150 1.01229 1.22719 1.01321 1.01654 0.50121 0.37967 0.39055 1.13289 0.85885 0.98635 1.01308 1.19312 0.86434 1.19072 0.47395 0.30490 0.47173 1.15911 0.83120 0.82307 0.78642 1.05029 1.00052 1.08586 0.28172 0.22965 0.41699 1.15910 0.83125 0.82142 0.77189 1.04671 0.96629 1.12581 0.29067 0.19354 0.46413 1.17424 0.81378 0.73894 0.51260 0.87817 0.90303 0.84994 -0.07967 -0.14590 0.16985 1.17425 0.81377 0.74060 0.51476 0.89640 0.89504 0.83757 -0.05569 -0.13458 0.16720 1.17438 0.81383 0.76304 0.36559 0.91115 0.85712 0.79957 -0.19675 -0.00768 0.12661 1.17438 0.81377 0.74028 0.66586 0.76496 0.94186 0.87591 -0.04306 0.18978 0.24316 1.17434 0.81371 0.75205 0.48693 0.89801 0.91549 0.79901 -0.06424 -0.19715 0.14214 1.17438 0.81387 0.76331 0.35542 0.91586 0.86409 0.79064 -0.11166 -0.07138 0.15214 1.17433 0.81371 0.75189 0.48664 0.91323 0.89847 0.80348 -0.04820 -0.22624 0.14860 1.17452 0.81364 0.77867 0.38587 0.91351 0.84818 0.73914 0.20023 0.14109 0.16626 1.17452 0.81364 0.77953 0.38226 0.90902 0.85804 0.73290 0.23826 0.07686 0.17740 1.17431 0.81395 0.74890 0.58519 0.91567 0.92905 0.78828 0.09954 0.24150 0.19374 1.17438 0.81396 0.75563 0.56217 0.90681 0.93482 0.76841 0.06373 0.19114 0.20955 1.17438 0.81396 0.75568 0.56129 0.89948 0.94346 0.76696 0.07988 0.17248 0.21267 1.17443 0.81411 0.75709 0.54010 0.91540 0.91763 0.76618 0.06446 0.08739 0.19129 1.17443 0.81411 0.75690 0.53990 0.93058 0.89915 0.77037 0.15971 -0.02852 0.21066 1.17446 0.81406 0.77516 0.32628 0.79391 0.92629 0.80980 -0.03877 -0.08315 0.17882 1.17443 0.81406 0.76052 0.53845 0.93089 0.91021 0.75690 0.10180 0.11096 0.22150 1.17443 0.81407 0.75995 0.54064 0.91026 0.93248 0.75664 0.04688 0.17026 0.21985 1.17442 0.81418 0.75851 0.51480 0.90498 0.93323 0.76543 -0.02714 0.12565 0.22177 1.17442 0.81418 0.75853 0.51444 0.91986 0.91651 0.76687 0.05203 0.03533 0.23222 1.17445 0.81417 0.76027 0.53737 0.93683 0.90365 0.74846 0.14079 -0.00586 0.21573 0.50479 0.20905 0.50983 0.19608 0.51004 0.19758 0.47226 0.16892 0.45761 0.15219 0.49371 0.18852 0.45708 0.15073 0.51505 0.24583 0.51506 0.24603 0.51035 0.23661 0.51013 0.23274 0.51448 0.24969 0.51451 0.24972 0.51479 0.24910 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 S O O O O O N N C C C C 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 0.937954 -0.384527 -0.296451 -0.296098 -0.513926 -0.489926 -0.664832 -0.670811 0.185031 0.150716 0.393149 -0.366917 0.279701 0.353324 0.284093 -0.161106 -0.142431 -0.490135 -0.380615 -0.380247 -0.228073 -0.227288 0.323140 -0.319719 -0.325449 -0.185833 -0.184387 -0.225851 0.286160 0.294093 0.292383 0.358813 0.390193 0.317769 0.392190 0.239119 0.238908 0.253049 0.257138 0.235829 0.235764 0.236108 0.00000 5.24985122e-02 -2.62204895e-02 -1.03923864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1334 -0.0666 -2.6415 2.6457 -133.5272 -154.3004 -180.1740 0.8886 -10.4562 5.1514 22.4733 1.7001 -24.1734 0.8886 -10.4562 5.1514 5.8792 -13.3547 -44.9652 -9.1573 121.5040 -114.8263 -47.4258 6.0104 -33.3993 26.7942 -12901.2905 -2314.1944 -1156.1366 11.4079 -344.7068 242.7788 21.2939 -73.6397 -62.3740 -2912.0784 -3081.8803 -653.1883 24.9139 -62.9329 63.7893 0 -1652.4615662 7.571E-9 4.808E-5 16.7083754,1.2639895,-17.9723649,0.6606681,-7.7739109,3.8299167 C01 [X(C20H14N2O5S1)] 0.0524985 -0.0262205 -1.0392386 @ -0.000071159 -0.000199966 0.000011287 0.000034327 0.000022725 -0.000049942 -0.000036762 -0.000013387 -0.000070069 0.000022210 0.000098598 0.000061061 0.000003409 0.000067513 0.000028057 -0.000056602 0.000144206 -0.000056529 -0.000069522 -0.000104970 -0.000062047 0.000008976 0.000038264 -0.000034471 -0.000003068 -0.000044151 -0.000071597 0.000030002 0.000055746 0.000062727 0.000024926 0.000097834 0.000056546 0.000174978 -0.000062057 0.000049478 0.000014992 -0.000027725 -0.000054997 0.000034913 0.000009622 0.000029150 0.000004776 -0.000000541 0.000073973 -0.000010227 -0.000048208 0.000142631 0.000002896 -0.000033616 -0.000155609 -0.000099875 0.000038013 -0.000010822 -0.000048936 0.000013311 -0.000019718 -0.000041214 0.000034037 0.000008959 0.000024021 -0.000012188 0.000010021 0.000022036 -0.000016058 -0.000004371 0.000065713 0.000003567 0.000023251 -0.000010500 -0.000008584 -0.000012102 -0.000055570 0.000003716 0.000014193 -0.000004877 -0.000024353 -0.000001227 0.000026522 0.000043419 -0.000006270 -0.000024548 -0.000022091 -0.000001744 -0.000007158 -0.000000012 0.000010858 -0.000002678 -0.000005993 -0.000006170 0.000002049 0.000003674 0.000003153 -0.000022102 0.000018830 -0.000016554 0.000044558 -0.000010498 -0.000004929 -0.000017667 -0.000011079 -0.000000272 0.000029024 -0.000024503 0.000050489 0.000011529 -0.000007307 0.000000807 0.000012717 -0.000006632 0.000004282 0.000007047 -0.000020519 -0.000002228 0.000003856 0.000015815 0.000007597 -0.000005017 -0.000005451 -0.000005041 -0.000005095 0.000006258 -0.000000722 -0.000012898 -0.000005260 -0.000001091 380.2893999999997 AuxInfo=1/0/N:22,21,20,19,18,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,1;28,26,27,24,25,23,2/E:(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:42S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000084219 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2893999999997 0 1 AuxInfo=1/0/N:22,21,20,19,18,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,1;28,26,27,24,25,23,2/E:(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:42S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20305.inp" -scrdir="/scratch/" chk=000084219-Freq.chk nprocshared=8 mem=31GB #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 000084219 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 32 16 16 16 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000062 0.071630 0.026551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2594.8033191889 316 740 316 102 102 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 42 42 42 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 0 380.2893999999997 AuxInfo=1/0/N:22,21,20,19,18,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,1;28,26,27,24,25,23,2/E:(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:42S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055291 0.000000 5.595689 6.022083 0.000000 6.895117 7.316060 5.533006 0.000000 1.639783 3.014733 5.411870 7.899695 0.000000 1.626008 3.034023 6.985276 7.318856 2.822140 0.000000 3.168218 3.865601 2.584661 6.159229 2.840425 4.664760 0.000000 5.164038 5.706318 6.161695 2.580495 6.478369 5.167790 5.653653 0.000000 4.204859 4.786360 2.427260 3.722743 4.695204 5.289369 2.462801 3.771125 0.000000 4.685187 5.236280 3.723937 2.422559 5.543139 5.410804 3.772460 2.464342 1.442833 0.000000 2.894395 3.659809 2.864913 4.936543 3.257167 4.170090 1.364861 4.289795 1.448417 2.515401 0.000000 1.874548 2.921554 4.301136 5.083513 2.884747 2.858868 2.456993 3.684306 2.447500 2.816012 1.442299 0.000000 6.722553 7.108805 2.399201 3.691887 7.023784 7.825577 4.367401 5.207050 2.543268 2.916089 3.861388 4.990260 0.000000 4.119218 4.746471 4.928242 2.859535 5.300798 4.467510 4.280687 1.373967 2.502587 1.441088 2.916362 2.440718 4.356986 0.000000 7.030395 7.417589 3.693794 2.401080 7.610194 7.908123 5.210550 4.369513 2.922478 2.543303 4.370593 5.180324 1.423540 3.856423 0.000000 5.405038 5.863042 1.295196 4.238545 5.581670 6.628653 2.883616 4.996256 1.473899 2.532369 2.512523 3.801453 1.484995 3.852538 2.531312 0.000000 6.158433 6.604459 4.238096 1.295430 6.989519 6.824649 4.997883 2.888747 2.535405 1.474896 3.866036 4.290755 2.524632 2.511526 1.481937 2.943353 0.000000 2.754886 3.583515 5.134905 4.289435 4.077849 3.057706 3.738068 2.422044 2.854523 2.468937 2.498612 1.383674 5.208429 1.431934 5.012172 4.328363 3.814444 0.000000 7.910099 8.235622 2.812977 4.858190 8.027298 9.103410 5.244733 6.597095 3.837551 4.334675 5.018558 6.265890 1.418617 5.775598 2.457421 2.506485 3.819713 6.594264 0.000000 8.424786 8.759881 4.858099 2.821670 9.027239 9.243325 6.600168 5.250232 4.341267 3.839235 5.789384 6.564859 2.459033 5.017546 1.418804 3.826338 2.506579 6.283846 2.831070 0.000000 9.159773 9.450861 4.219980 5.071678 9.370216 10.272280 6.617046 7.200298 4.992845 5.191617 6.282013 7.439743 2.449597 6.596701 2.831224 3.801259 4.313114 7.594187 1.407247 2.449229 0.000000 9.387589 9.684878 5.067874 4.228293 9.816530 10.335153 7.200415 6.621450 5.196163 4.992552 6.606738 7.568388 2.833322 6.278272 2.449264 4.318223 3.799828 7.461368 2.450301 1.406980 1.420446 0.000000 2.932176 1.380879 7.098709 8.687527 3.474826 3.641968 4.857630 7.014318 6.097753 6.613086 4.899859 4.211308 8.375349 6.106105 8.755004 7.088355 7.978771 4.894182 9.434632 10.096224 10.679237 10.978962 0.000000 3.731798 2.429032 7.113110 9.544994 3.667304 4.700455 4.940271 8.109668 6.593195 7.351115 5.347284 4.988272 8.701304 7.071036 9.283478 7.352990 8.699769 5.912761 9.604555 10.632886 10.903237 11.372353 1.426527 0.000000 3.738115 2.428847 8.411591 9.398157 4.479285 3.857863 6.150656 7.467225 7.184519 7.497629 6.037241 5.116993 9.523281 6.766526 9.760755 8.291866 8.842548 5.520522 10.652599 11.071129 11.852822 12.044101 1.426752 2.475661 0.000000 4.960921 3.706995 8.425980 10.917980 4.784413 5.706075 6.275865 9.412680 7.999539 8.750289 6.745060 6.353734 10.076038 8.424708 10.676208 8.728115 10.094709 7.233732 10.937560 12.016068 12.237825 12.735551 2.448572 1.408187 2.841378 0.000000 4.964769 3.706547 9.540709 10.790327 5.427183 5.038012 7.260876 8.868195 8.490135 8.872570 7.300313 6.454020 10.789283 8.171909 11.090937 9.527415 10.216937 6.918204 11.862743 12.402969 13.085698 13.335017 2.448453 2.841457 1.407654 2.460520 0.000000 5.474440 4.202138 9.549316 11.484419 5.556689 5.849035 7.316052 9.750354 8.848550 9.429762 7.605240 6.982684 11.039430 8.909848 11.506591 9.722249 10.782810 7.667586 11.993966 12.836874 13.263965 13.654452 2.822721 2.449397 2.449468 1.417951 1.418677 0.000000 2.807691 3.626624 6.204175 4.969012 4.316997 2.526214 4.603454 2.670745 3.950495 3.470014 3.476881 2.146882 6.282203 2.199533 5.997324 5.424252 4.706290 1.096268 7.676737 7.208634 8.644231 8.439986 4.794334 5.978276 5.145140 7.199399 6.527805 7.435610 0.000000 7.945158 8.257511 2.448088 5.812272 7.852180 9.252748 5.028516 7.325623 4.146626 4.940925 5.094121 6.456569 2.161151 6.363964 3.436635 2.681702 4.683654 6.995338 1.093981 3.924735 2.190027 3.453478 9.367995 9.378515 10.659718 10.665439 11.800906 11.805959 8.091382 0.000000 8.832904 9.163744 5.813718 2.461122 9.585235 9.494940 7.330715 5.037415 4.949089 4.151004 6.380626 6.962802 3.438144 5.098279 2.161807 4.690950 2.685002 6.468583 3.924818 1.094074 3.452645 2.189701 10.519360 11.173131 11.390276 12.554919 12.747156 13.284320 7.287816 5.018235 0.000000 2.704473 3.532224 3.528137 7.006870 1.957673 4.231304 1.027784 6.208136 3.388297 4.589339 2.077637 2.666109 5.392149 4.861640 6.208609 3.908780 5.901270 4.045021 6.247791 7.606815 7.628463 8.224740 4.319936 4.292548 5.608706 5.566218 6.627642 6.611403 4.729295 5.973824 8.309969 0.000000 4.203808 4.751061 1.739490 6.280749 3.764965 5.696501 1.036875 6.189539 2.595813 4.030338 2.036945 3.360518 3.878918 4.828880 4.943969 2.436964 5.033592 4.533684 4.532291 6.263108 5.934512 6.678176 5.702295 5.635433 7.044141 6.929932 8.109775 8.062550 5.481328 4.166768 7.104781 1.827795 0.000000 5.183441 5.725781 7.009426 3.513580 6.616438 4.885959 6.212190 1.017868 4.586827 3.386649 4.872291 3.997967 6.200482 2.086051 5.387324 5.897414 3.906422 2.621858 7.598805 6.244568 8.218096 7.624755 6.946395 8.152037 7.210592 9.387235 8.587066 9.581162 2.430855 8.301065 5.972540 6.637156 6.859077 0.000000 6.093187 6.572513 6.300419 1.749388 7.334498 6.183579 6.203854 1.035901 4.046465 2.613138 4.852971 4.490091 4.959088 2.052642 3.897855 5.051097 2.459349 3.339713 6.278859 4.552807 6.695802 5.954671 7.902556 8.949649 8.400704 10.272106 9.800144 10.654775 3.698126 7.119125 4.187855 6.868982 6.601934 1.806606 0.000000 10.078649 10.340671 4.873155 6.142792 10.183966 11.246577 7.386452 8.295516 5.965571 6.260006 7.188208 8.408897 3.442082 7.675147 3.926487 4.677680 5.408362 8.636177 2.172610 3.439722 1.095268 2.183712 11.526671 11.657181 12.741008 12.960558 13.937452 14.040729 9.697178 2.529845 4.359854 8.374927 6.612520 9.313307 7.784262 0.000000 10.442759 10.716693 6.138221 4.884457 10.902261 11.347897 8.295619 7.393287 6.265092 5.966579 7.685857 8.609466 3.928544 7.187054 3.442208 5.413416 4.677914 8.428766 3.440614 2.172940 2.183810 1.095229 12.014297 12.424621 13.054291 13.782580 14.349211 14.687784 9.373379 4.360432 2.530278 9.319852 7.766369 8.372977 6.633838 2.512763 0.000000 3.726441 2.652540 6.250227 9.225064 3.381812 4.987138 4.194936 8.037750 6.034070 6.958148 4.806725 4.736211 7.996568 6.885304 8.708092 6.625887 8.273451 5.824778 8.803105 10.055973 10.127786 10.697416 2.177076 1.094660 3.457694 2.190880 3.935783 3.452500 6.084518 8.495464 10.679396 3.569706 4.770794 8.212331 8.815234 10.829436 11.758306 0.000000 3.735204 2.650883 8.626769 8.955342 4.798459 3.492387 6.413775 6.857299 7.119472 7.225843 6.072023 4.969429 9.498010 6.323943 9.579129 8.346172 8.533678 5.102787 10.711204 10.853187 11.852029 11.917046 2.176482 3.457149 1.094722 3.935734 2.191156 3.453181 4.553992 10.826124 11.073593 5.965972 7.354357 6.483850 7.808472 12.792938 12.899161 4.344462 0.000000 5.750983 4.596273 8.693094 11.644550 5.323635 6.611604 6.663995 10.280648 8.556753 9.427158 7.308188 7.088010 10.498260 9.225954 11.211922 9.139113 10.748550 8.071788 11.248916 12.543438 12.565993 13.166873 3.443543 2.172794 3.936547 1.095210 3.451158 2.181633 8.123458 10.878047 13.149907 5.933097 7.200740 10.318066 11.110446 13.218751 14.215597 2.529280 5.030932 0.000000 5.757079 4.595725 10.535892 11.432194 6.321117 5.569363 8.246281 9.385326 9.355880 9.627360 8.198129 7.246709 11.685224 8.814639 11.902956 10.456610 10.951058 7.566789 12.800771 13.192967 13.996145 14.178071 3.443464 3.936639 2.172330 3.451110 1.095222 2.182383 7.048613 12.785345 13.473201 7.622495 9.123931 9.001104 10.328809 14.873625 15.175179 5.030994 2.529896 4.353076 0.000000 6.524186 5.297518 10.550660 12.572843 6.517582 6.829731 8.332934 10.824230 9.927087 10.523789 8.675608 8.068195 12.092636 10.000937 12.582798 10.770256 11.873322 8.752689 13.016432 13.909105 14.291112 14.707344 3.918282 3.439622 3.439676 2.180968 2.181708 1.095563 8.492518 12.794675 14.363170 7.598197 9.050438 10.629816 11.731875 15.045666 15.739059 4.358808 4.359701 2.509396 2.510394 0.000000 C20H14N2O5S 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 0 380.2893999999997 AuxInfo=1/0/N:22,21,20,19,18,15,13,14,12,10,9,11,17,16,8,7,4,3,5,6,1;28,26,27,24,25,23,2/E:(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:42S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s9;s7s9;s1s11;;s8s10;s13;s3s9s13;s4s10s15;s12s14;s13;s15;s19;s20s21;s2;s23;s23;s24;s25;s26s27;s18;s19;s20;s7;s7;s8;s8;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716783 0.0778470 0.0709379 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= 20100 NPrTT= 103914 LenC2= 15673 LenP2D= 47811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1651.65150353884 -1651.60379199299 0.047711545851 -1646.86037511477 4.743416878222 -1651.20714637709 -4.346771262316 -1649.64870360832 1.558442768764 -1652.32418464069 -2.675481032369 -1652.16941444059 0.154770200101 -1651.70307997076 0.466334469829 -1652.43476243361 -0.731682462843 -1652.44981995036 -0.015057516750 -1652.45743308896 -0.007613138604 -1652.46061799569 -0.003184906726 -1652.46088939795 -0.000271402268 -1652.46126740575 -0.000378007801 -1652.46131287669 -0.000045470932 -1652.46145339031 -0.000140513621 -1652.46148063497 -0.000027244664 -1652.46148273914 -0.000002104166 -1652.46153271495 -0.000049975812 -1652.46152930894 0.000003406009 -1652.46153330081 -0.000003991868 -1652.46153311752 0.000000183291 -1652.46153359964 -0.000000482129 -1652.46153363127 -0.000000031626 -1652.46153363286 -0.000000001586 -1652.46153363386 -0.000000001000 -1652.46153363396 -0.000000000106 -1652.46153363403 -0.000000000067 -1652.46153363400 0.000000000025 -1652.46153363 29 1.645427081618e+03 -9.062850832498e+03 3.170158898057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579231. IVT= 323142 IEndB= 323142 NGot= 4160749568 MDV= 2906097686 LenX= 2906097686 LenY= 2905997389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270268889. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 7.63D+03 6.96D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.28D+03 4.36D+00. 126 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.14D+00 1.70D-01. 126 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 3.65D-03 5.77D-03. 115 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.11D-06 9.26D-05. 30 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.28D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.68D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 652 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 699.335 -10.337 316.306 7.965 -7.443 163.322 1561.009 -103.078 941.809 14.318 -18.285 442.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4406.600S 2017-06-14T21:58:50.000+02:00 -88.30278 -18.80293 -18.79602 -18.79565 -18.76466 -18.76198 -14.02925 -14.02337 -9.99923 -9.99911 -9.99786 -9.99069 -9.98454 -9.97593 -9.95511 -9.94684 -9.94627 -9.93566 -9.93532 -9.92997 -9.92791 -9.92758 -9.92702 -9.92687 -9.92646 -9.92611 -9.92336 -9.92278 -7.89472 -5.91509 -5.91316 -5.91071 -0.99316 -0.95526 -0.95231 -0.93971 -0.90485 -0.87736 -0.86650 -0.80674 -0.79248 -0.78712 -0.75658 -0.71077 -0.70241 -0.69640 -0.69180 -0.67899 -0.66118 -0.62761 -0.60625 -0.59068 -0.56718 -0.56505 -0.54800 -0.53618 -0.52691 -0.52554 -0.49555 -0.48587 -0.48290 -0.46709 -0.46113 -0.45566 -0.44712 -0.43737 -0.43050 -0.42346 -0.42010 -0.41546 -0.41029 -0.40696 -0.39801 -0.39439 -0.39419 -0.38233 -0.37880 -0.37621 -0.37290 -0.36592 -0.36253 -0.34975 -0.33220 -0.33038 -0.32971 -0.32852 -0.32553 -0.31639 -0.29985 -0.27816 -0.27445 -0.26820 -0.26652 -0.25984 -0.24710 -0.24559 -0.24433 -0.24410 -0.22898 -0.22708 -0.21840 -0.18820 -0.16206 -0.14049 -0.09228 -0.08210 -0.05837 -0.05553 -0.04428 -0.04171 -0.01955 -0.00761 0.00384 0.00773 0.05419 0.07975 0.08056 0.09232 0.09596 0.10214 0.11081 0.11627 0.11751 0.12055 0.12841 0.13449 0.13879 0.14076 0.14710 0.14946 0.15197 0.15537 0.16991 0.17940 0.18772 0.19543 0.19739 0.19911 0.20534 0.20827 0.21122 0.22164 0.22879 0.23455 0.24806 0.25344 0.25591 0.26053 0.26128 0.26731 0.26812 0.27471 0.28222 0.28332 0.28521 0.29263 0.29838 0.30551 0.31157 0.31716 0.31913 0.32469 0.33508 0.33987 0.34020 0.34309 0.34504 0.34861 0.35421 0.35428 0.36199 0.36505 0.36679 0.36966 0.37069 0.37272 0.37492 0.38229 0.38301 0.38465 0.38834 0.39707 0.40074 0.40211 0.40749 0.41101 0.41524 0.42725 0.43592 0.44585 0.45027 0.45715 0.46310 0.46657 0.47499 0.47672 0.47835 0.48150 0.50105 0.50883 0.51570 0.53241 0.54137 0.54339 0.54923 0.56098 0.56577 0.57325 0.58533 0.59594 0.60315 0.60830 0.61626 0.62399 0.62466 0.62969 0.63271 0.63835 0.65500 0.66719 0.67285 0.68612 0.68898 0.69244 0.71477 0.73885 0.74540 0.75089 0.76049 0.79306 0.79723 0.80871 0.81707 0.82156 0.83504 0.84232 0.85459 0.85936 0.87450 0.89094 0.89283 0.90415 0.91280 0.92750 0.93793 0.94884 0.96063 0.97267 0.97732 0.98777 0.99925 1.02232 1.03261 1.03839 1.04841 1.06154 1.07298 1.07968 1.09416 1.10928 1.11662 1.14706 1.15310 1.15836 1.17317 1.18107 1.19268 1.21486 1.22706 1.23158 1.26102 1.28195 1.31459 1.32694 1.34423 1.39489 1.42956 1.45910 1.47460 1.48478 1.52504 1.65488 1.72557 1.73215 5.06989 5.10836 5.12324 7.36604 22.21741 22.25074 22.42795 22.49356 22.50340 22.53578 22.55721 22.56929 22.57741 22.60329 22.61083 22.64077 22.64531 22.68836 22.70546 22.71423 22.72502 22.74290 22.77421 22.78196 31.47727 31.50385 41.39363 41.41967 41.53275 41.53318 41.56436 191.60753 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 S O O O O O N N C C C C 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 0.937896 -0.384522 -0.296465 -0.296157 -0.513900 -0.489934 -0.664797 -0.670892 0.185004 0.150451 0.393100 -0.366861 0.279532 0.353443 0.284075 -0.161055 -0.142167 -0.490116 -0.380609 -0.380109 -0.228081 -0.227283 0.323128 -0.319585 -0.325552 -0.185815 -0.184434 -0.225823 0.286174 0.294100 0.292340 0.358816 0.390194 0.317771 0.392199 0.239128 0.238918 0.253035 0.257165 0.235819 0.235778 0.236090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.937896 -0.384522 -0.296465 -0.296157 -0.513900 -0.489934 0.084212 0.039078 0.185004 0.150451 0.393100 -0.366861 0.279532 0.353443 0.284075 -0.161055 -0.142167 -0.203942 -0.086508 -0.087769 0.011047 0.011636 0.323128 -0.066550 -0.068386 0.050004 0.051344 0.010267 0.00000 -4.32840289e-02 1.48524028e-01 -1.02946725e+00 6.99334871e+02 -1.03368589e+01 3.16305577e+02 7.96471621e+00 -7.44331735e+00 1.63322025e+02 -2.4412 -0.0011 0.0006 0.0012 0.2507 4.6713 14.7025 20.2298 24.1208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2557 20.1987 24.0706 39.4009 49.1708 74.6228 88.1097 110.4587 127.1998 146.7681 149.0912 159.4665 171.7055 198.0323 215.5487 222.8688 262.7898 276.2052 317.2237 328.5173 353.6956 363.2730 378.1898 394.2063 395.4028 411.2876 415.2825 423.3319 427.9067 443.2644 449.6448 475.6686 499.6591 503.1595 508.4517 519.0385 525.4743 559.7705 605.3218 620.8634 632.1994 652.3169 673.0398 678.0511 701.2444 723.2741 740.8693 756.3350 779.2447 780.8413 803.0370 809.6866 812.7381 828.0939 833.0496 860.7325 866.3693 875.0719 884.1428 907.6225 919.8998 930.4628 938.3140 973.8901 977.1132 984.1860 997.1742 998.3125 1013.2117 1014.9344 1020.6320 1042.5434 1073.7878 1086.9360 1104.0856 1144.5966 1148.8467 1172.2370 1172.2783 1184.1566 1198.8574 1249.8358 1278.8389 1299.3130 1300.8407 1341.7814 1350.0731 1380.2411 1387.9013 1406.4868 1418.5256 1428.6064 1437.0263 1450.7874 1454.3605 1462.5633 1484.4948 1527.8678 1537.2875 1564.8768 1565.7219 1579.2843 1585.3271 1596.7426 1608.4041 1639.2472 3134.2518 3136.3264 3136.7629 3144.9911 3153.2329 3158.2459 3166.6708 3169.7077 3174.1574 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