Gaussian 09 GINC-KIMIK2097 CBGUSER 000110769 EM64L-G09RevD.01 9-Aug-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 260.2053999999998 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,10,5,8,6,13,9,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s1s2s4;s3;s2;s8;s9;s9;s10;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s3;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27126.inp" -scrdir="/scratch/" chk=000110769.chk nprocshared=8 mem=21GB #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 000110769 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 16 14 14 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 6 7 9 4 8 27 5 7 22 6 23 24 25 26 10 28 29 11 12 13 30 31 14 32 15 33 16 17 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.2226 1.4518 1.4131 1.4266 1.4515 1.4582 1.02 1.5199 1.5165 1.0974 1.5155 1.0986 1.0943 1.0954 1.0933 1.5292 1.0963 1.0978 1.3979 1.3981 1.5079 1.0982 1.0983 1.3948 1.0815 1.3949 1.0849 1.3866 1.3867 1.3949 1.0863 1.3949 1.0861 1.3948 1.0863 1.3949 1.0864 1.086 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 6 6 7 4 4 8 3 3 3 5 5 7 4 4 4 6 6 23 2 2 2 5 5 25 1 1 2 3 3 3 10 10 28 2 2 11 8 8 8 13 13 30 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 9 9 8 27 27 5 7 22 7 22 22 6 23 24 23 24 24 5 25 26 25 26 26 2 4 4 10 28 29 28 29 29 11 12 12 13 30 31 30 31 31 14 32 32 15 33 33 16 17 17 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 111.0535 122.2293 126.6283 111.1153 109.5473 109.2505 112.3896 109.9467 111.9921 103.1111 111.4106 107.507 102.7161 111.1694 113.5204 109.1985 112.1292 108.0265 103.7798 108.7103 112.4248 111.7427 109.4908 110.5398 129.6528 123.6422 106.6287 110.9877 110.7375 109.9666 108.3151 109.4135 107.3297 120.2183 120.2242 119.5574 111.5349 110.2586 110.3474 109.5293 109.3124 105.6868 120.2255 123.7264 116.048 120.2174 122.6289 117.1489 119.4096 119.4205 121.1699 120.0041 120.0702 119.9257 120.0034 120.0405 119.9558 119.4211 121.131 119.4478 119.4122 121.1328 119.4549 119.9921 120.0023 120.0056 119.9995 120.0117 119.9889 120.0062 120.0029 119.9909 119.9912 120.0006 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 8 27 27 27 4 4 4 27 27 27 3 3 3 7 7 7 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 3 3 3 28 28 28 29 29 29 2 2 12 12 2 2 11 11 8 8 30 30 31 31 9 9 32 32 9 9 33 33 10 10 17 17 10 10 16 16 11 11 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 25 26 5 25 26 1 4 1 4 11 12 11 12 5 7 22 5 7 22 10 28 29 10 28 29 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 2 25 26 2 25 26 2 25 26 13 30 31 13 30 31 13 30 31 14 32 14 32 15 33 15 33 16 17 16 17 16 17 18 34 18 34 18 35 18 35 19 36 19 36 20 37 20 37 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 20.5788 -98.4835 138.7985 -162.6391 78.2986 -44.4193 178.1131 1.2533 1.5051 -175.3547 -176.2595 3.7871 -0.0023 -179.9556 65.3346 179.5708 -60.9766 -173.858 -59.6218 59.8308 178.0831 -61.5769 56.8755 57.1009 177.441 -64.1067 152.4165 35.7438 -86.2934 34.0711 -82.6016 155.3612 -80.9592 162.3681 40.331 40.4253 -142.4786 160.464 -22.4399 -81.7292 95.3669 -33.5347 83.427 -153.7635 84.5374 -158.5009 -35.6914 -155.7706 -38.8089 84.0007 -179.0748 59.0063 -57.37 59.1584 -62.7606 -179.1369 -57.5426 -179.4615 64.1622 -179.9787 0.1403 -0.025 -179.9061 179.9793 -0.8378 0.0256 179.2085 -90.0044 89.9936 32.3348 -147.6671 147.6936 -32.3083 0.0185 -179.9581 179.9084 -0.0682 -0.0196 179.8129 -179.2463 0.5862 179.9987 0.1198 0.0007 -179.8783 179.9963 -0.1223 -0.0057 179.8757 -0.0123 -179.947 179.9642 0.0296 0.0129 179.9476 -179.8197 0.1149 -0.0005 -179.9617 179.8806 -0.0806 0.0104 179.9619 -179.873 0.0784 0.0052 -179.9828 179.9664 -0.0215 -0.0102 179.9777 -179.9617 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11112 LenP2D= 35032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.84D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00375 0.00522 0.00697 0.00907 0.00949 0.01215 0.01298 0.01608 0.01931 0.02113 0.02118 0.02142 0.02151 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02166 0.02179 0.02211 0.02215 0.02241 0.02274 0.02426 0.03572 0.04144 0.04221 0.04683 0.04838 0.05389 0.05532 0.05581 0.05619 0.06069 0.06963 0.07140 0.07923 0.08427 0.08955 0.09218 0.10482 0.11954 0.12711 0.12974 0.13616 0.15176 0.15997 0.15999 0.16000 0.16000 0.16002 0.16003 0.16006 0.16018 0.16056 0.20904 0.21803 0.21995 0.22009 0.22021 0.22036 0.22382 0.23079 0.23265 0.23460 0.23774 0.24912 0.24999 0.25327 0.28720 0.29056 0.29441 0.30544 0.31714 0.33749 0.33863 0.33891 0.33908 0.34158 0.34176 0.34231 0.34360 0.34429 0.35220 0.35241 0.35245 0.35264 0.35264 0.35271 0.35274 0.35305 0.35377 0.35642 0.36169 0.37445 0.37842 0.39238 0.41285 0.41870 0.42113 0.42395 0.42943 0.44395 0.45485 0.46040 0.46464 0.46491 0.46515 0.46823 0.47697 0.49382 0.56538 0.89492 RFO step: Lambda=-3.36651941D-08. 1 2 3 0.00191832 0.00000195 0.00000000 0.00000116 0.00000004 0.00000004 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 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 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.38944 2.81639 2.64361 2.69994 2.76707 2.78689 1.95044 2.92298 2.91449 2.12251 2.92708 2.08584 2.08290 2.09410 2.08546 2.92768 2.09340 2.11638 2.69114 2.68869 2.87450 2.08908 2.09499 2.66412 2.06246 2.66588 2.06732 2.68168 2.68146 2.67250 2.07081 2.66931 2.07079 2.67064 2.07385 2.67085 2.07397 2.06952 2.67264 2.07142 2.67267 2.07137 2.07086 1.94878 2.11833 2.21442 2.01605 1.92032 1.97422 2.01784 1.91522 1.95749 1.80272 1.90241 1.85538 1.81175 1.88309 1.98355 1.93279 1.95002 1.90069 1.81606 1.92143 1.92208 1.95635 1.95660 1.89076 2.22798 2.16445 1.89073 1.92934 1.90063 1.96810 1.90021 1.90412 1.85917 2.11951 2.08410 2.07958 1.95331 1.88247 1.89555 1.93682 1.92371 1.86930 2.08981 2.08318 2.11018 2.10032 2.10668 2.07612 2.10567 2.11118 2.06576 2.11474 2.07472 2.09373 2.10462 2.08148 2.09707 2.11105 2.08220 2.08991 2.11074 2.08315 2.08926 2.07729 2.10378 2.10211 2.09646 2.09258 2.09413 2.09673 2.09243 2.09402 2.08563 2.09886 2.09869 0.27736 -1.82205 2.37740 -2.92203 1.26175 -0.82199 -3.10268 0.04752 0.10061 -3.03238 3.01115 -0.12732 -0.19761 2.94710 1.44990 -2.80380 -0.74584 -2.57200 -0.54251 1.51545 3.11794 -1.07842 0.98126 0.88316 2.96998 -1.25352 2.59546 0.54381 -1.56566 0.50341 -1.54825 2.62547 -1.46414 2.76739 0.65792 0.63691 -2.51290 2.79803 -0.35178 -1.48352 1.64985 -0.48036 1.59536 -2.55698 1.53643 -2.67104 -0.54019 -2.62466 -0.54894 1.58190 3.09415 0.95893 -1.06133 1.00708 -1.12815 3.13477 -1.01535 3.13262 1.11235 -3.13373 0.01376 0.00475 -3.13094 3.13168 -0.02289 -0.00687 3.12175 -1.58100 1.52333 0.52289 -2.65597 2.59072 -0.58814 0.00107 3.14010 3.13667 -0.00749 0.00318 3.14088 -3.12567 0.01204 3.10338 -0.04552 -0.00190 3.13239 -3.10327 0.04654 0.00190 -3.13148 -0.00479 3.13914 3.13939 0.00013 0.00265 -3.14128 -3.13502 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0.00060 0.00003 0.00013 0.00015 -0.00026 -0.00022 0.00022 0.00026 -0.00083 -0.00050 -0.00136 -0.00102 -0.00055 -0.00059 -0.00055 0.00005 0.00002 0.00006 0.00026 0.00023 0.00027 -0.00043 -0.00046 -0.00042 0.00046 0.00053 0.00049 0.00040 0.00047 0.00042 0.00048 0.00055 0.00050 -0.00014 -0.00018 -0.00007 -0.00011 -0.00018 -0.00022 -0.00053 -0.00063 -0.00051 -0.00061 -0.00071 -0.00060 -0.00062 -0.00071 -0.00060 -0.00030 -0.00037 -0.00024 -0.00022 -0.00029 -0.00017 -0.00031 -0.00038 -0.00026 0.00028 0.00045 -0.00006 0.00011 -0.00024 -0.00017 0.00008 0.00016 -0.00251 -0.00255 -0.00247 -0.00250 -0.00240 -0.00244 0.00001 -0.00003 -0.00016 -0.00021 -0.00006 0.00000 -0.00013 -0.00007 -0.00009 -0.00003 -0.00006 0.00000 0.00006 0.00010 0.00003 0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00009 -0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00006 -0.00006 -0.00008 2.38950 2.81647 2.64359 2.69985 2.76690 2.78678 1.95036 2.92299 2.91447 2.12251 2.92699 2.08584 2.08288 2.09410 2.08545 2.92777 2.09336 2.11631 2.69118 2.68868 2.87436 2.08906 2.09500 2.66409 2.06247 2.66587 2.06733 2.68165 2.68151 2.67249 2.07080 2.66930 2.07078 2.67064 2.07383 2.67080 2.07397 2.06951 2.67261 2.07141 2.67269 2.07137 2.07085 1.94869 2.11835 2.21446 2.01620 1.92061 1.97437 2.01792 1.91530 1.95749 1.80261 1.90236 1.85537 1.81171 1.88305 1.98364 1.93276 1.95002 1.90070 1.81598 1.92142 1.92204 1.95631 1.95677 1.89078 2.22796 2.16442 1.89077 1.92929 1.90058 1.96811 1.90024 1.90413 1.85923 2.11949 2.08412 2.07957 1.95334 1.88247 1.89538 1.93686 1.92383 1.86927 2.08980 2.08310 2.11027 2.10033 2.10660 2.07619 2.10575 2.11112 2.06573 2.11473 2.07474 2.09371 2.10460 2.08151 2.09707 2.11107 2.08219 2.08991 2.11074 2.08313 2.08928 2.07732 2.10376 2.10210 2.09648 2.09256 2.09414 2.09674 2.09243 2.09401 2.08561 2.09887 2.09869 0.27783 -1.82147 2.37800 -2.92200 1.26188 -0.82184 -3.10294 0.04730 0.10082 -3.03212 3.01032 -0.12782 -0.19897 2.94608 1.44935 -2.80438 -0.74638 -2.57195 -0.54250 1.51551 3.11820 -1.07819 0.98153 0.88273 2.96953 -1.25394 2.59593 0.54435 -1.56517 0.50381 -1.54778 2.62589 -1.46366 2.76794 0.65843 0.63678 -2.51308 2.79796 -0.35189 -1.48370 1.64963 -0.48089 1.59473 -2.55749 1.53582 -2.67174 -0.54079 -2.62528 -0.54966 1.58130 3.09386 0.95856 -1.06157 1.00685 -1.12844 3.13461 -1.01566 3.13223 1.11210 -3.13346 0.01421 0.00469 -3.13083 3.13143 -0.02306 -0.00678 3.12191 -1.58352 1.52078 0.52042 -2.65846 2.58831 -0.59057 0.00108 3.14007 3.13650 -0.00769 0.00312 3.14088 -3.12580 0.01196 3.10329 -0.04555 -0.00196 3.13238 -3.10321 0.04664 0.00193 -3.13141 -0.00477 3.13907 3.13945 0.00011 0.00266 -3.14119 -3.13507 0.00428 0.00007 3.13587 -3.13424 0.00156 -0.00001 -3.13677 3.13330 -0.00346 0.00188 3.13760 -3.13392 0.00181 -0.00190 -3.13763 3.13484 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.008392 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092360e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 6 7 9 4 8 27 5 7 22 6 23 24 25 26 10 28 29 11 12 13 30 31 14 32 15 33 16 17 18 34 18 35 19 36 20 37 38 21 39 21 40 41 1.2644 1.4904 1.3989 1.4287 1.4643 1.4748 1.0321 1.5468 1.5423 1.1232 1.5489 1.1038 1.1022 1.1082 1.1036 1.5493 1.1078 1.1199 1.4241 1.4228 1.5211 1.1055 1.1086 1.4098 1.0914 1.4107 1.094 1.4191 1.419 1.4142 1.0958 1.4125 1.0958 1.4132 1.0974 1.4134 1.0975 1.0951 1.4143 1.0961 1.4143 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 6 6 7 4 4 8 3 3 3 5 5 7 4 4 4 6 6 23 2 2 2 5 5 25 1 1 2 3 3 3 10 10 28 2 2 11 8 8 8 13 13 30 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 9 9 8 27 27 5 7 22 7 22 22 6 23 24 23 24 24 5 25 26 25 26 26 2 4 4 10 28 29 28 29 29 11 12 12 13 30 31 30 31 31 14 32 32 15 33 33 16 17 17 18 34 34 18 35 35 19 36 36 20 37 37 15 38 38 21 39 39 21 40 40 20 41 41 111.6567 121.3713 126.8771 115.511 110.0265 113.1144 115.6138 109.7338 112.1559 103.2882 108.9999 106.3055 103.8054 107.893 113.6489 110.7405 111.728 108.9016 104.0527 110.0901 110.1273 112.0904 112.105 108.3328 127.6537 124.0136 108.3308 110.5428 108.8983 112.7638 108.8742 109.0978 106.5226 121.4388 119.4099 119.1511 111.9164 107.8578 108.6068 110.9714 110.2205 107.1031 119.737 119.3576 120.9044 120.3392 120.7036 118.9531 120.6458 120.9615 118.3594 121.1655 118.8727 119.9616 120.5859 119.2602 120.1535 120.9544 119.3011 119.7432 120.9364 119.3559 119.706 119.0199 120.538 120.442 120.1184 119.8959 119.9849 120.1337 119.8874 119.9783 119.4976 120.2557 120.2459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 8 27 27 27 4 4 4 27 27 27 3 3 3 7 7 7 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 3 3 3 28 28 28 29 29 29 2 2 12 12 2 2 11 11 8 8 30 30 31 31 9 9 32 32 9 9 33 33 10 10 17 17 10 10 16 16 11 11 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 25 26 5 25 26 1 4 1 4 11 12 11 12 5 7 22 5 7 22 10 28 29 10 28 29 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 2 25 26 2 25 26 2 25 26 13 30 31 13 30 31 13 30 31 14 32 14 32 15 33 15 33 16 17 16 17 16 17 18 34 18 34 18 35 18 35 19 36 19 36 20 37 20 37 15 38 15 38 14 38 14 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 15.8915 -104.3959 136.2149 -167.4199 72.2927 -47.0965 -177.7705 2.7226 5.7643 -173.7427 172.526 -7.2952 -11.3222 168.8567 83.0731 -160.6457 -42.7332 -147.365 -31.0838 86.8287 178.6448 -61.7889 56.2222 50.6013 170.1676 -71.8213 148.7092 31.1581 -89.7056 28.8431 -88.708 150.4284 -83.8891 158.5598 37.6962 36.4924 -143.9785 160.3154 -20.1555 -84.9997 94.5294 -27.5224 91.4073 -146.5041 88.0311 -153.0392 -30.9506 -150.3819 -31.4522 90.6364 177.282 54.9427 -60.8099 57.7012 -64.6381 179.6093 -58.1751 179.4856 63.733 -179.5496 0.7886 0.272 -179.3898 179.4318 -1.3114 -0.3934 178.8633 -90.5849 87.2802 29.9592 -152.1757 148.4372 -33.6977 0.0612 179.9146 179.7177 -0.4289 0.1822 179.9592 -179.0875 0.6896 177.8106 -2.6078 -0.109 179.4725 -177.8041 2.6664 0.1087 -179.4208 -0.2742 179.8593 179.874 0.0075 0.1516 -179.9818 -179.6235 0.2431 0.002 179.6706 -179.5777 0.0909 -0.0014 -179.7257 179.5265 -0.1978 0.1072 179.7695 -179.5611 0.1013 -0.1074 -179.7699 179.6166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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8.204777 8.823937 5.077406 9.398840 9.945301 10.209592 3.931306 2.418104 2.782940 1.793096 0.000000 2.380754 3.785641 1.032131 2.060218 3.368373 4.301505 2.470844 2.106014 4.940365 2.670460 5.156866 6.214549 4.119460 6.536930 7.396757 5.132525 4.813716 7.546872 6.451860 6.200615 6.910608 2.633314 3.430066 4.039466 4.973044 5.076457 0.000000 4.888546 5.019710 2.111957 2.758189 3.038162 4.557485 4.227796 1.107778 6.441514 2.176638 7.204607 7.324823 2.763494 8.602594 8.705619 3.164745 3.751986 9.284040 4.326489 4.773907 5.015787 2.974698 3.067119 2.837452 4.998551 5.215873 2.995342 0.000000 4.417839 5.137068 2.169635 2.782183 3.769852 5.035942 4.065609 1.119938 6.487222 2.188569 7.048918 7.517246 2.775585 8.444320 8.839259 3.801148 3.132278 9.260968 4.816150 4.306461 5.028963 2.505677 4.150028 3.713469 5.305919 5.938470 2.589823 1.785244 0.000000 5.194919 6.080944 2.670712 4.067560 4.666128 6.068267 5.034115 2.161653 7.351243 1.105495 7.738248 8.463871 2.177066 9.103801 9.725646 2.709733 3.431216 10.022425 4.105005 4.614382 4.887503 4.631234 4.251882 4.920081 6.798864 6.592824 2.889423 2.511649 3.088345 0.000000 4.773989 6.198031 2.730295 4.101460 5.187996 6.453694 4.918326 2.173771 7.411927 1.108620 7.613945 8.651724 2.169922 8.975019 9.866653 3.411994 2.719571 10.022218 4.598506 4.109685 4.881201 4.363123 5.101373 5.486184 7.047095 7.195423 2.481427 3.085281 2.527838 1.781017 0.000000 2.177814 2.717641 4.875414 4.246810 4.879791 4.198136 2.707747 6.290720 2.177885 7.124512 1.091406 3.441951 8.578448 2.181563 3.920583 9.503283 9.205912 3.451054 10.842246 10.581951 11.336211 4.713495 5.123128 5.894330 4.731905 4.605877 4.470172 6.848059 6.550172 7.122008 6.855747 0.000000 4.970265 2.700249 6.086570 4.777100 4.082698 2.540126 4.086603 7.187170 2.193314 8.512615 3.453530 1.093979 9.693999 3.910228 2.163594 10.197557 10.499012 3.434139 11.385769 11.657255 12.070719 5.053348 4.535353 4.602631 2.422879 2.231235 6.448783 7.095996 7.438702 8.484056 8.792999 4.355899 0.000000 4.663099 4.648003 7.353022 6.617873 7.003188 5.965211 5.086109 8.774361 3.438134 9.613262 2.163398 3.912301 11.075445 1.095825 3.431852 11.979466 11.694098 2.179177 13.326571 13.070055 13.834958 7.011992 7.228970 7.977587 6.322293 6.086960 6.964392 9.277915 9.011743 9.559748 9.321703 2.499601 5.006038 0.000000 6.445820 4.628834 8.189396 6.955622 6.459375 4.931421 5.923794 9.420010 3.445561 10.663379 3.924978 2.168443 11.940475 3.433386 1.095815 12.516962 12.717615 2.179708 13.751824 13.935222 14.422649 7.231786 6.809775 7.063612 4.836576 4.554224 8.356256 9.444673 9.660053 10.593527 10.807259 5.016332 2.475948 4.344261 0.000000 7.358355 7.747553 4.541213 5.628174 5.756574 7.295333 6.918126 3.483921 9.115558 2.754540 9.757186 10.020655 2.177726 11.135959 11.367751 1.097432 3.432612 11.887224 2.177268 3.917261 3.442486 5.997012 5.331348 5.551649 7.873756 7.709545 5.097394 3.064786 4.148416 2.494926 3.730429 9.288917 9.799071 11.717725 12.105640 0.000000 6.578380 7.895290 4.575634 5.609302 6.675166 7.973784 6.645786 3.440471 9.162697 2.762036 9.458223 10.323002 2.178272 10.821541 11.582001 3.433064 1.097500 11.819750 3.917712 2.177021 3.442524 5.386018 6.848392 6.625560 8.286648 8.845216 4.510837 4.078824 2.993171 3.757880 2.521911 8.740535 10.351873 11.193765 12.473869 4.340923 0.000000 6.355875 5.371819 8.722937 7.701272 7.637902 6.261290 6.325942 10.100307 3.943313 11.151866 3.451383 3.445296 12.558106 2.184782 2.182236 13.314399 13.259997 1.095143 14.629737 14.580181 15.226378 8.035513 7.915644 8.461436 6.383646 6.088018 8.589466 10.377713 10.338216 11.072334 11.056569 4.356137 4.336446 2.517962 2.517862 12.961333 12.862898 0.000000 9.575310 9.952860 6.742019 7.720854 7.834733 9.377025 9.122767 5.439998 11.360723 4.731701 12.062077 12.208897 3.454045 13.458419 13.591108 2.177853 3.916367 14.180762 1.096148 3.438297 2.179762 7.842904 7.558964 7.391332 9.782816 9.832173 7.283635 4.980430 5.717476 4.803301 5.545034 11.598850 11.893028 14.060051 14.282915 2.504044 5.013824 15.267588 0.000000 8.988000 10.067183 6.764247 7.705827 8.531992 9.913331 8.916578 5.411122 11.397400 4.735412 11.820136 12.457245 3.453784 13.198010 13.769740 3.915956 2.177839 14.122981 3.438229 1.096123 2.179685 7.384186 8.695902 8.228132 10.117026 10.745611 6.884483 5.660759 4.941197 5.565394 4.814245 11.162946 12.351649 13.624891 14.595363 5.013354 2.503417 15.182820 4.346406 0.000000 10.257103 10.951114 7.626783 8.580109 9.020463 10.518495 9.961808 6.186734 12.357463 5.469251 12.961862 13.292417 3.948694 14.370409 14.669213 3.444346 3.444528 15.181246 2.182424 2.182333 1.095854 8.421966 8.994547 8.556040 10.772892 11.175250 7.994752 6.019263 6.032248 5.963818 5.957577 12.407643 13.036269 14.905001 15.411845 4.348453 4.348208 16.269122 2.514283 2.514015 0.000000 1.3081806 0.0874700 0.0840801 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10978 LenP2D= 34492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.38D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 231 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.061852914949 -881.068867582807 -0.007014667858 -881.309316350714 -0.240448767907 -881.346085632763 -0.036769282049 -881.449908949672 -0.103823316909 -881.452553717011 -0.002644767340 -881.452957510649 -0.000403793638 -881.453060531146 -0.000103020497 -881.453063194427 -0.000002663282 -881.453087927458 -0.000024733031 -881.453088250519 -0.000000323061 -881.453088142681 0.000000107838 -881.453088309552 -0.000000166870 -881.453088320842 -0.000000011290 -881.453088321174 -0.000000000332 -881.453088321253 -0.000000000079 -881.453088321242 0.000000000011 -881.453088321 17 8.782953981593e+02 -5.051196524587e+03 1.791176230294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98890206e-01 -1.28536130e+00 -6.65023347e-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 8 7 7 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 1 1 1 1 1 1 -0.013351190 0.051386606 0.010452977 -0.010906914 0.018348884 0.009183789 0.001739902 -0.000354078 0.006180740 0.002398067 -0.002943025 0.017140780 0.008592474 -0.009017754 -0.005649575 -0.001675660 -0.012400046 -0.001871606 0.000138016 -0.044371689 -0.013254718 0.006645182 0.003235930 0.005853702 0.024760757 0.001909372 -0.002778000 0.003376896 0.002385563 0.004191237 -0.007059956 0.021305516 0.003471983 -0.003083720 -0.015300961 -0.002763865 -0.027849596 0.014652138 0.008526844 -0.002660623 0.001429256 0.000485321 -0.004428611 -0.004023159 0.000010722 0.005551659 -0.012937800 0.007486310 0.008518767 0.005206644 -0.012384954 -0.017193117 0.000313210 0.002327871 0.004334062 -0.010663896 0.006414071 0.006611296 0.005153139 -0.010398071 0.012284872 -0.005088626 -0.002992501 0.001210317 -0.002029315 -0.015943967 0.002916317 0.004591609 0.003897912 0.002527547 -0.004050260 -0.003180267 -0.001953655 -0.007500421 -0.007317860 -0.006230122 -0.004624375 0.000419003 -0.003525169 0.011790553 0.004229196 -0.001721462 -0.005492828 0.001439575 0.007486632 -0.002014411 -0.013630822 -0.005105237 -0.002175484 0.003861440 -0.002479638 0.006332603 -0.003059794 0.011154864 0.000768093 -0.000789487 0.005793097 -0.004056250 -0.001460556 -0.001409920 0.005847992 0.000921755 -0.002904849 -0.005612910 -0.000389300 -0.005003307 -0.000768365 0.005154370 -0.003955806 0.005615998 -0.001840492 -0.006832144 0.000145382 0.000841496 0.002956849 -0.005220677 0.003535283 0.004098323 0.002598892 -0.004946334 0.006234800 -0.002371051 -0.001374208 0.051386606 0.009831951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.473551185323 -881.473601498113 -0.000050312790 -881.473601581650 -0.000000083536 -881.473601642377 -0.000000060727 -881.473601691267 -0.000000048890 -881.473601697852 -0.000000006584 -881.473601697989 -0.000000000138 -881.473601698014 -0.000000000024 -881.473601698014 0.000000000000 -881.473601698 9 8.769265223256e+02 -4.999486372620e+03 1.766175481271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85919 0.97223 0.86352 1.30627 1.03558 1.03831 0.44157 0.21929 0.38631 1.15920 0.83100 0.82233 0.72385 0.97043 0.96064 1.14978 0.10064 0.07884 0.42659 1.15931 0.83102 0.82855 0.77834 0.89551 0.99204 1.17033 0.07407 0.18743 0.41468 1.17432 0.81406 0.72780 0.59381 0.84533 0.86411 0.89999 0.02834 0.04289 0.18509 1.17427 0.81416 0.72444 0.63754 0.84975 0.88450 0.93688 0.09627 0.11225 0.23647 1.17432 0.81423 0.73249 0.65086 0.88974 0.78764 0.95564 0.10290 0.07996 0.21596 1.17454 0.81396 0.78784 0.26665 0.88453 0.85960 0.73591 0.12324 0.06697 0.16383 1.17436 0.81422 0.73352 0.62552 0.79454 0.92460 0.90147 0.02531 0.19332 0.17331 1.17439 0.81411 0.76533 0.30618 0.80954 0.94716 0.81673 -0.10631 -0.14622 0.18840 1.17425 0.81415 0.72065 0.70249 0.86003 0.90900 0.91147 0.09769 0.19741 0.19808 1.17435 0.81408 0.75195 0.55657 0.94184 0.91669 0.76587 0.05438 0.13501 0.23084 1.17433 0.81410 0.74813 0.54516 0.91832 0.91766 0.79461 0.01078 0.17808 0.26393 1.17442 0.81398 0.75688 0.39406 0.88345 0.84902 0.83965 -0.10432 -0.06325 -0.03918 1.17442 0.81411 0.75557 0.53591 0.91659 0.92963 0.75621 -0.01828 0.12008 0.24212 1.17441 0.81412 0.75404 0.53541 0.92083 0.92207 0.76209 0.05685 0.06025 0.23563 1.17440 0.81405 0.75198 0.55130 0.89798 0.85469 0.85719 0.10671 0.17307 0.23307 1.17440 0.81405 0.75176 0.55248 0.89788 0.86666 0.84561 0.10593 0.22689 0.17369 1.17440 0.81418 0.75423 0.53027 0.93697 0.90139 0.76963 0.14070 -0.01017 0.23648 1.17442 0.81415 0.75560 0.51999 0.89528 0.86233 0.84458 0.05442 0.18313 0.12393 1.17442 0.81415 0.75561 0.52014 0.89498 0.85495 0.85226 0.05288 0.11733 0.19205 1.17442 0.81418 0.75464 0.53367 0.91095 0.84999 0.84189 0.15770 0.09444 0.11177 0.50907 0.26070 0.50917 0.24111 0.51393 0.25770 0.51383 0.25244 0.51452 0.24211 0.49556 0.21417 0.51722 0.26579 0.51279 0.28809 0.51100 0.26087 0.51242 0.28442 0.50599 0.18902 0.51891 0.23818 0.51575 0.25699 0.51623 0.25917 0.51620 0.25010 0.51618 0.25139 0.51575 0.25515 0.51631 0.26021 0.51629 0.25983 0.51602 0.25678 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 O N N 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 H H H H H H -0.254764 -0.223299 -0.331297 -0.175729 -0.466527 -0.403719 0.122933 -0.360182 0.430688 -0.585226 -0.341565 -0.365101 0.495263 -0.226355 -0.235697 -0.414438 -0.409353 -0.248086 -0.227830 -0.228766 -0.243637 0.230237 0.249727 0.228373 0.233734 0.243375 0.290278 0.216991 0.199125 0.228126 0.203159 0.304991 0.242916 0.227268 0.224600 0.233700 0.232431 0.229099 0.223476 0.223880 0.227202 0.00000 -1.40916598e-02 -1.33976044e+00 -4.42017313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0358 -3.4053 -1.1235 3.5861 -113.7151 -118.4141 -126.6663 4.8508 -2.2162 -1.0624 5.8834 1.1844 -7.0678 4.8508 -2.2162 -1.0624 -64.5636 -7.9445 6.6531 -20.3169 -29.4899 -22.0504 16.4037 0.1122 3.6660 -34.0256 -14072.5243 -952.3180 -367.3405 -306.1367 -287.4476 -43.4183 6.8068 -24.8850 -11.3359 -2575.8492 -2763.0122 -216.1301 -77.1489 -9.7952 -10.0192 0 -881.4736017 3.709E-9 1.71E-5 4.3741594,0.8805719,-5.2547313,3.6064172,-1.6477194,-0.7898883 C01 [X(C18H20N2O1)] -0.0140917 -1.3397604 -0.4420173 @ -0.000000186 0.000044757 0.000000181 -0.000018744 0.000046367 0.000039920 0.000003520 0.000026891 -0.000023528 0.000001557 0.000016205 -0.000000710 -0.000022102 0.000004455 0.000001823 0.000031716 -0.000035597 0.000003543 -0.000000100 -0.000086029 -0.000021239 -0.000030619 -0.000013641 -0.000031593 0.000009728 -0.000030593 -0.000036119 0.000068191 0.000001378 0.000003449 -0.000011156 0.000000578 0.000025107 0.000000440 0.000014135 -0.000002101 -0.000030384 -0.000018745 0.000026442 0.000007535 0.000012732 -0.000002742 -0.000007326 -0.000004410 0.000001251 -0.000004069 0.000020335 0.000005446 0.000010646 -0.000000064 -0.000025732 0.000011500 -0.000010258 -0.000005425 0.000002083 0.000007966 -0.000007552 -0.000017942 0.000003872 -0.000000797 0.000006924 -0.000010071 0.000009808 0.000003454 0.000001414 0.000017433 0.000003235 -0.000000006 -0.000002476 -0.000003922 -0.000001907 0.000004845 0.000005550 0.000002139 0.000009443 -0.000010291 0.000007497 0.000003948 0.000014123 -0.000022858 -0.000008091 -0.000008429 0.000014768 0.000001017 -0.000002616 0.000002697 0.000021375 -0.000006407 0.000005915 -0.000007486 -0.000010721 -0.000000572 0.000002691 0.000002903 0.000001090 -0.000013689 0.000005868 -0.000001035 0.000009298 -0.000004013 -0.000006092 -0.000002195 -0.000000455 0.000005011 0.000003900 0.000004883 0.000005658 -0.000002736 0.000000866 -0.000004434 -0.000001108 0.000002219 -0.000000387 0.000001148 -0.000000903 0.000005420 0.000002472 -0.000000321 -0.000004071 0.000000131 -0.000006237 -0.000000509 0.000000649 260.2053999999998 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,10,5,8,6,13,9,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s1s2s4;s3;s2;s8;s9;s9;s10;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s3;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000110769 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,10,5,8,6,13,9,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s1s2s4;s3;s2;s8;s9;s9;s10;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s3;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25335.inp" -scrdir="/scratch/" chk=000110769-Freq.chk nprocshared=8 mem=21GB #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 000110769 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 16 14 14 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000076 0.000019 0.021471 0.006726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.343967e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.9107199006 250 584 250 75 75 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 41 41 41 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 0 260.2053999999998 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,10,5,8,6,13,9,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s1s2s4;s3;s2;s8;s9;s9;s10;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s3;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391022 0.000000 2.864446 3.571781 0.000000 2.481771 2.385955 1.464269 0.000000 3.622484 2.396146 2.548494 1.546772 0.000000 3.619112 1.490371 3.728249 2.436219 1.548945 0.000000 1.264437 1.398939 2.459220 1.542282 2.422349 2.391046 0.000000 4.204779 4.836455 1.474758 2.485774 3.306276 4.706137 3.793448 0.000000 3.033983 1.428745 4.889679 3.780373 3.759956 2.545493 2.529273 6.213663 0.000000 5.045033 6.055285 2.485682 3.834283 4.653797 6.059753 4.911207 1.549260 7.366310 0.000000 2.914938 2.488344 5.381947 4.518499 4.846463 3.853394 3.021337 6.787365 1.424091 7.761900 0.000000 4.433920 2.462133 6.024061 4.794096 4.396271 2.907858 3.783219 7.258642 1.422793 8.500764 2.454862 0.000000 6.460683 7.352947 3.838299 5.027303 5.702014 7.182182 6.259678 2.544256 8.712248 1.521120 9.187739 9.780185 0.000000 4.257903 3.767979 6.788354 5.911394 6.139023 4.993222 4.426772 8.197136 2.450968 9.154078 1.409793 2.816505 10.589739 0.000000 5.408379 3.756382 7.307209 6.126892 5.796769 4.316352 4.978434 8.591413 2.458088 9.786180 2.829205 1.410724 11.106164 2.435871 0.000000 7.458367 8.043361 4.667914 5.777924 6.119923 7.661702 7.101283 3.400007 9.431644 2.555037 10.028535 10.392357 1.419086 11.428441 11.748722 0.000000 7.036631 8.122889 4.686021 5.766852 6.622356 8.031583 6.952987 3.374292 9.456535 2.558929 9.865717 10.556478 1.418966 11.256890 11.864911 2.437258 0.000000 5.349806 4.276694 7.647463 6.609735 6.553013 5.195518 5.250104 9.016167 2.848172 10.088834 2.459908 2.452202 11.483711 1.414226 1.412537 12.232487 12.195019 0.000000 8.765002 9.313187 5.984181 7.011360 7.307561 8.848584 8.390280 4.627974 10.719714 3.858186 11.356313 11.638952 2.464580 12.761599 13.013949 1.413242 2.820244 13.542125 0.000000 8.408170 9.382168 5.998354 7.002228 7.734275 9.171547 8.264855 4.609035 10.741723 3.860715 11.212480 11.786144 2.464352 12.607869 13.119258 2.819855 1.413353 13.508264 2.443431 0.000000 9.190123 9.924844 6.555834 7.553791 8.041379 9.544561 8.912367 5.129843 11.324491 4.373425 11.902395 12.290008 2.852844 13.310707 13.658042 2.450184 2.450481 14.140596 1.414302 1.414316 0.000000 2.939822 2.903549 2.155483 1.123183 2.187524 2.873696 2.147759 2.680527 4.205860 4.143844 4.955684 5.128735 5.133290 6.304350 6.444378 5.971734 5.634517 6.959034 7.077560 6.794718 7.443968 0.000000 3.944296 2.889831 2.611113 2.158686 1.103776 2.197380 2.881758 3.409452 4.148749 4.497935 5.137269 4.800302 5.595216 6.406502 6.144844 5.865223 6.690748 6.849768 7.114024 7.810319 7.999717 3.062241 0.000000 4.561815 3.330112 3.102183 2.230509 1.102223 2.208665 3.376398 3.391212 4.649093 4.806520 5.816989 5.103586 5.597519 7.076892 6.511449 5.875566 6.469573 7.388625 6.925848 7.437679 7.644282 2.448349 1.794838 0.000000 4.208351 2.140984 4.389389 2.972806 2.217713 1.108151 3.024165 5.186353 2.938722 6.649381 4.288538 2.999180 7.652951 5.313964 4.354438 8.150666 8.376588 5.357780 9.244896 9.445205 9.846051 2.998862 3.092366 2.437938 0.000000 4.378776 2.137996 4.485873 3.362684 2.214411 1.103578 3.225566 5.477504 2.770064 6.738746 4.106995 2.760938 7.863443 5.073999 4.075464 8.204777 8.823937 5.077406 9.398839 9.945301 10.209592 3.931305 2.418103 2.782939 1.793096 0.000000 2.380754 3.785641 1.032132 2.060217 3.368373 4.301505 2.470843 2.106015 4.940365 2.670461 5.156865 6.214549 4.119461 6.536930 7.396756 5.132526 4.813716 7.546872 6.451860 6.200616 6.910608 2.633314 3.430067 4.039466 4.973044 5.076457 0.000000 4.888547 5.019710 2.111957 2.758189 3.038162 4.557485 4.227795 1.107778 6.441515 2.176639 7.204607 7.324823 2.763495 8.602595 8.705619 3.164745 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7.124513 1.091406 3.441952 8.578448 2.181563 3.920583 9.503283 9.205911 3.451055 10.842245 10.581951 11.336211 4.713495 5.123128 5.894330 4.731905 4.605877 4.470171 6.848059 6.550172 7.122007 6.855747 0.000000 4.970265 2.700249 6.086569 4.777100 4.082698 2.540126 4.086603 7.187169 2.193313 8.512615 3.453531 1.093979 9.693999 3.910228 2.163594 10.197557 10.499012 3.434139 11.385768 11.657255 12.070718 5.053347 4.535352 4.602631 2.422878 2.231235 6.448783 7.095996 7.438702 8.484055 8.793000 4.355899 0.000000 4.663098 4.648002 7.353022 6.617874 7.003188 5.965212 5.086110 8.774361 3.438135 9.613262 2.163398 3.912301 11.075445 1.095825 3.431852 11.979466 11.694098 2.179177 13.326571 13.070055 13.834958 7.011992 7.228969 7.977587 6.322293 6.086961 6.964392 9.277915 9.011743 9.559747 9.321703 2.499601 5.006039 0.000000 6.445820 4.628834 8.189396 6.955623 6.459376 4.931422 5.923794 9.420010 3.445560 10.663380 3.924979 2.168443 11.940475 3.433386 1.095815 12.516962 12.717615 2.179709 13.751824 13.935222 14.422649 7.231786 6.809775 7.063612 4.836576 4.554224 8.356256 9.444673 9.660054 10.593526 10.807260 5.016332 2.475949 4.344262 0.000000 7.358355 7.747553 4.541212 5.628174 5.756573 7.295332 6.918125 3.483921 9.115558 2.754539 9.757186 10.020655 2.177727 11.135959 11.367751 1.097432 3.432612 11.887224 2.177268 3.917262 3.442486 5.997012 5.331348 5.551648 7.873755 7.709544 5.097395 3.064785 4.148415 2.494926 3.730429 9.288916 9.799070 11.717724 12.105640 0.000000 6.578379 7.895290 4.575634 5.609301 6.675165 7.973783 6.645785 3.440471 9.162697 2.762035 9.458222 10.323002 2.178272 10.821540 11.582001 3.433064 1.097500 11.819749 3.917712 2.177022 3.442524 5.386018 6.848392 6.625559 8.286648 8.845216 4.510836 4.078824 2.993170 3.757880 2.521911 8.740535 10.351872 11.193764 12.473868 4.340923 0.000000 6.355875 5.371818 8.722936 7.701272 7.637902 6.261290 6.325942 10.100306 3.943312 11.151867 3.451383 3.445295 12.558107 2.184782 2.182235 13.314399 13.259997 1.095143 14.629736 14.580181 15.226378 8.035513 7.915643 8.461436 6.383646 6.088018 8.589465 10.377713 10.338216 11.072334 11.056569 4.356137 4.336447 2.517963 2.517861 12.961332 12.862898 0.000000 9.575310 9.952860 6.742019 7.720853 7.834733 9.377025 9.122766 5.439998 11.360724 4.731700 12.062077 12.208898 3.454045 13.458419 13.591108 2.177852 3.916367 14.180762 1.096148 3.438297 2.179762 7.842904 7.558965 7.391332 9.782816 9.832172 7.283635 4.980430 5.717475 4.803301 5.545034 11.598850 11.893028 14.060051 14.282915 2.504044 5.013824 15.267588 0.000000 8.988000 10.067183 6.764247 7.705826 8.531991 9.913331 8.916578 5.411122 11.397400 4.735411 11.820136 12.457245 3.453783 13.198010 13.769740 3.915956 2.177838 14.122981 3.438229 1.096122 2.179684 7.384186 8.695902 8.228132 10.117026 10.745610 6.884484 5.660759 4.941197 5.565394 4.814244 11.162946 12.351649 13.624891 14.595363 5.013354 2.503417 15.182820 4.346406 0.000000 10.257102 10.951114 7.626783 8.580108 9.020463 10.518494 9.961807 6.186734 12.357463 5.469250 12.961861 13.292417 3.948693 14.370409 14.669212 3.444345 3.444528 15.181245 2.182424 2.182332 1.095854 8.421966 8.994547 8.556040 10.772892 11.175250 7.994752 6.019263 6.032248 5.963818 5.957577 12.407642 13.036268 14.905001 15.411845 4.348454 4.348208 16.269121 2.514283 2.514015 0.000000 C18H20N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,11,12,10,5,8,6,13,9,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,21.1/rA:41O1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s1s2s4;s3;s2;s8;s9;s9;s10;s11;s12;s13;s13;s14s15;s16;s17;s19s20;s4;s5;s5;s6;s6;s3;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3081804 0.0874700 0.0840801 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= 13861 NPrTT= 70626 LenC2= 10978 LenP2D= 34492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.38D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.107383367925 -881.063218965249 0.044164402676 -881.332343064622 -0.269124099373 -881.354729612340 -0.022386547717 -881.466779617522 -0.112050005183 -881.472955722164 -0.006176104641 -881.473530441835 -0.000574719671 -881.473726506725 -0.000196064890 -881.473730541971 -0.000004035246 -881.473597398119 0.000133143852 -881.473597664228 -0.000000266109 -881.473597648037 0.000000016191 -881.473597768627 -0.000000120590 -881.473597787601 -0.000000018975 -881.473597788267 -0.000000000666 -881.473597788386 -0.000000000119 -881.473597788363 0.000000000023 -881.473597788 17 8.769265411503e+02 -4.999486311364e+03 1.766175452525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 2818572288 MDV= 2326151241 LenX= 2326151241 LenY= 2326088300 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129674. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.05D+02 1.34D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.28D+02 2.27D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.69D-01 7.29D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.33D-04 1.08D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.98D-08 2.19D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.82D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.923 -9.938 186.781 14.753 5.411 128.425 478.693 -10.007 392.305 34.097 15.004 233.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448.700S Wed Aug 9 20:13:41 2017 -18.74723 -14.05348 -13.98058 -10.00528 -9.95546 -9.95235 -9.94322 -9.92179 -9.91340 -9.91144 -9.91047 -9.90972 -9.90603 -9.90477 -9.90470 -9.90414 -9.90368 -9.90233 -9.90231 -9.89968 -9.89870 -0.95975 -0.88533 -0.82959 -0.77839 -0.77474 -0.72933 -0.70424 -0.68059 -0.67136 -0.66739 -0.65966 -0.62890 -0.57834 -0.57082 -0.55161 -0.54352 -0.52940 -0.52038 -0.50389 -0.46933 -0.45939 -0.45721 -0.44262 -0.43829 -0.41952 -0.41144 -0.40448 -0.40017 -0.39606 -0.38581 -0.37665 -0.37268 -0.37116 -0.36814 -0.36546 -0.35436 -0.34677 -0.33740 -0.32665 -0.32379 -0.31894 -0.31446 -0.30674 -0.30398 -0.30244 -0.29415 -0.29013 -0.26395 -0.22757 -0.22385 -0.21732 -0.21149 -0.19733 -0.17240 -0.05481 -0.03859 -0.03591 -0.03466 -0.00615 0.06415 0.07016 0.07636 0.08602 0.09111 0.09471 0.10337 0.10655 0.11072 0.11783 0.12942 0.13023 0.13515 0.13624 0.13813 0.13964 0.14451 0.15237 0.15557 0.16145 0.16629 0.17084 0.17669 0.17812 0.18232 0.19177 0.19464 0.20309 0.20644 0.21672 0.22157 0.22992 0.23129 0.24069 0.24548 0.25128 0.25865 0.26566 0.27675 0.27916 0.28522 0.29034 0.29224 0.29531 0.29866 0.30609 0.31431 0.32264 0.32538 0.32960 0.33421 0.34334 0.34900 0.35564 0.35816 0.35924 0.36478 0.36776 0.37195 0.37443 0.38313 0.38552 0.39123 0.39924 0.39963 0.40545 0.40989 0.41089 0.41871 0.42232 0.42839 0.43141 0.43473 0.44110 0.45331 0.45867 0.46674 0.47977 0.48706 0.49230 0.49631 0.50736 0.51560 0.52730 0.53182 0.56233 0.57582 0.57812 0.60509 0.61304 0.62028 0.63024 0.63073 0.63614 0.65292 0.65771 0.66764 0.69080 0.70216 0.71531 0.73716 0.74743 0.77188 0.79097 0.79687 0.84691 0.86658 0.86903 0.88285 0.90524 0.90882 0.91493 0.91726 0.92388 0.93926 0.95161 0.96336 0.97888 0.98521 0.98903 1.02104 1.03233 1.03393 1.04068 1.05690 1.06499 1.06886 1.08698 1.09787 1.11659 1.12706 1.15073 1.15720 1.16077 1.16704 1.20514 1.22376 1.23553 1.26894 1.30382 1.32180 1.35281 1.37005 1.42978 1.48140 1.49062 1.52241 1.58974 1.71077 22.29742 22.32733 22.44690 22.52779 22.53379 22.55535 22.55722 22.55837 22.58699 22.61842 22.63440 22.64559 22.66539 22.67296 22.67818 22.68641 22.77339 22.77880 31.52032 31.53609 41.55612 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 O N N 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 H H H H H H -0.254776 -0.223317 -0.331300 -0.175712 -0.466514 -0.403731 0.122955 -0.360172 0.430724 -0.585225 -0.341577 -0.365112 0.495259 -0.226363 -0.235696 -0.414431 -0.409349 -0.248087 -0.227826 -0.228765 -0.243640 0.230231 0.249722 0.228369 0.233738 0.243375 0.290278 0.216989 0.199123 0.228127 0.203158 0.304983 0.242917 0.227268 0.224598 0.233696 0.232426 0.229100 0.223473 0.223879 0.227204 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 O N N C C C C C C C C C C C C C C C C C C -0.254776 -0.223317 -0.041023 0.054519 0.011578 0.073381 0.122955 0.055940 0.430724 -0.153940 -0.036594 -0.122195 0.495259 0.000905 -0.011097 -0.180735 -0.176923 -0.018987 -0.004353 -0.004886 -0.016436 0.00000 2.65186492e-02 1.33701651e+00 -4.49657643e-01 3.16922614e+02 -9.93751057e+00 1.86780947e+02 1.47530259e+01 5.41116489e+00 1.28425365e+02 -4.9860 0.0002 0.0008 0.0010 2.1436 8.2140 19.5654 21.4665 27.1168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7917 19.5635 26.9276 46.1153 57.4117 68.3241 96.0639 114.0846 157.0862 175.0570 185.9044 203.2280 277.3073 299.8495 324.1887 338.0014 346.6372 375.7238 403.0486 408.5535 435.3049 500.4951 521.9168 548.2482 575.1250 605.1419 615.8251 618.2775 638.0212 684.8372 694.1404 696.9826 705.5896 743.1923 764.6765 767.3600 798.8693 815.0054 839.7654 854.4669 879.6474 889.1381 916.4161 917.5255 967.4076 974.7779 975.6067 984.3342 989.9597 993.5296 999.2781 999.8948 1018.0090 1026.4034 1032.6489 1043.3102 1071.6722 1078.1525 1088.1532 1105.9781 1116.8088 1163.7745 1171.4198 1173.1155 1174.4589 1187.3196 1194.1603 1197.9070 1201.7896 1218.5910 1219.5264 1256.3405 1271.2963 1284.8730 1294.0463 1307.8161 1326.4249 1328.8768 1334.9563 1366.3566 1375.2422 1382.8312 1388.3163 1440.9543 1447.3285 1459.1216 1471.8651 1477.3304 1484.4674 1488.4451 1494.5632 1496.5157 1586.3105 1593.6018 1613.5044 1614.9889 1628.3062 2814.7410 2856.7959 2979.3446 2981.5297 3001.7057 3025.4348 3053.0376 3055.4756 3097.9332 3113.9370 3115.4462 3128.0859 3131.1605 3138.2690 3142.8526 3155.7854 3161.6382 3168.0485 3191.5603 3409.0936 4.7999 4.0116 5.4960 3.3768 5.0950 4.0219 3.3013 2.9643 3.9085 3.9366 4.5513 2.6642 4.5478 4.0962 5.1055 2.4377 5.4241 4.7302 2.8169 2.9390 3.0155 3.5003 3.0306 4.0854 4.0303 4.6533 6.2684 6.3607 4.6855 1.4578 5.6223 1.9909 1.7503 2.8622 2.0439 1.7534 1.1886 3.5316 1.2693 1.2464 2.7081 1.8098 1.4383 1.4540 2.6238 1.3743 1.3883 5.7313 6.2667 1.3130 2.3238 1.3615 1.6480 2.2579 2.2432 3.1671 2.3535 2.2862 1.6251 2.1886 2.0225 1.3404 1.2510 1.6447 1.0519 1.1211 1.6454 1.3104 1.2811 2.3121 1.9973 1.2952 1.1570 1.3492 1.5849 1.8665 1.2858 1.5035 1.4555 1.5771 2.7363 7.9012 3.9705 2.1784 2.4199 1.2742 1.0947 1.1427 2.1542 1.9572 1.1102 1.1943 6.2071 6.0755 5.9652 6.1980 9.7279 1.0789 1.0710 1.0637 1.0649 1.0838 1.0621 1.1008 1.0990 1.1058 1.0870 1.0869 1.0849 1.0908 1.0898 1.0959 1.0937 1.1015 1.0991 1.0951 1.0739 0.0010 0.0009 0.0023 0.0042 0.0099 0.0111 0.0179 0.0227 0.0568 0.0711 0.0927 0.0648 0.2061 0.2170 0.3161 0.1641 0.3840 0.3934 0.2696 0.2890 0.3367 0.5166 0.4864 0.7235 0.7854 1.0040 1.4006 1.4326 1.1238 0.4028 1.5961 0.5698 0.5134 0.9314 0.7042 0.6083 0.4469 1.3821 0.5274 0.5362 1.2346 0.8430 0.7117 0.7212 1.4467 0.7694 0.7786 3.2718 3.6185 0.7636 1.3672 0.8020 1.0063 1.4015 1.4093 2.0311 1.5925 1.5658 1.1337 1.5773 1.4863 1.0696 1.0115 1.3335 0.8549 0.9312 1.3824 1.1079 1.0901 2.0229 1.7501 1.2045 1.1017 1.3123 1.5637 1.8809 1.3329 1.5643 1.5283 1.7347 3.0491 8.9019 4.5090 2.6650 2.9867 1.5983 1.3973 1.4694 2.7969 2.5547 1.4611 1.5759 9.2027 9.0907 9.1499 9.5245 15.1965 5.0360 5.1499 5.5633 5.5773 5.7533 5.7278 6.0452 6.0453 6.2526 6.2101 6.2154 6.2547 6.3011 6.3240 6.3776 6.4173 6.4871 6.4994 6.5724 7.3534 0.1331 0.2634 0.5347 0.0579 2.3241 0.3559 1.8413 1.3034 0.9563 4.4088 1.0220 1.8217 4.3318 0.7084 0.6493 0.4160 14.9008 1.0488 0.0021 0.0562 5.2955 12.8922 24.9502 7.8489 8.8427 3.0097 0.9372 0.1126 5.1923 50.1791 12.4966 44.3461 45.2745 15.5550 44.6418 87.2964 0.7373 5.4543 0.4177 0.0231 5.2710 18.6338 4.7331 6.0695 0.6308 0.7851 0.0620 0.1072 0.0514 0.1741 9.5974 2.0067 0.8826 5.6191 10.2359 3.1710 5.9109 6.4748 8.7044 41.6409 3.7544 2.3551 27.8468 68.7582 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