Gaussian 09 GINC-KIMIK2032 CBGUSER 000100126 EM64L-G09RevD.01 24-Jul-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 268.1381999999998 0 1 AuxInfo=1/0/N:20,13,14,15,10,11,12,16,17,18,19,9,8,7,3,4,5,6,1,2/E:(2,3,4)(5,6)(8,9)(15,16)/CRV:8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:38OOO1O1O1O1NNCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s1;;s10;s8;s9;s9;s9;s3s7s10;s4s7s11;s2s5s12;s1s6s8;s12;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6312.inp" -scrdir="/scratch/" chk=000100126.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 000100126 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 16 16 16 16 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 20 20 9 19 7 18 16 17 18 19 16 17 12 19 35 13 14 15 11 16 21 22 17 23 24 18 20 25 26 27 28 29 30 31 32 33 34 36 37 38 1.432 1.3666 1.4119 1.3636 1.2213 1.2213 1.2272 1.2266 1.3586 1.3586 1.4407 1.3812 1.0159 1.5271 1.528 1.528 1.5301 1.5049 1.0939 1.094 1.5047 1.0939 1.0939 1.5218 1.5208 1.0965 1.0961 1.096 1.0948 1.0962 1.0966 1.0928 1.0928 1.0965 1.0962 1.0963 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 7 2 2 16 12 12 19 1 1 1 13 13 14 11 11 11 16 16 21 10 10 10 17 17 23 8 8 8 18 18 20 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 3 3 7 4 4 7 2 2 5 1 1 6 12 12 12 36 36 37 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 18 16 17 17 19 35 35 13 14 15 14 15 15 16 21 22 21 22 22 17 23 24 23 24 24 18 20 25 20 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 10 10 7 11 11 5 12 12 6 8 8 36 37 38 37 38 38 115.8554 112.2108 121.6014 121.6296 116.6773 123.8666 118.4285 117.6989 107.536 108.5534 108.5619 110.6014 110.5921 110.8891 105.0741 111.2704 111.3034 109.8158 109.7981 109.4954 105.0745 111.301 111.2655 109.7973 109.8182 109.5006 112.0492 110.0443 107.7729 110.3792 106.8022 109.6888 110.7501 110.7429 111.8919 106.3929 108.429 108.4381 111.0003 110.3783 114.6259 107.7776 107.1804 105.5168 114.6245 110.408 110.9274 105.6326 107.0836 107.8115 128.6203 124.8998 106.4774 128.6116 124.9027 106.4831 125.233 112.2133 122.5519 124.5756 109.8293 125.5952 111.1061 111.1247 111.1797 107.5436 107.6971 108.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 9 9 18 18 7 7 2 2 17 17 2 2 16 16 19 19 19 35 35 35 12 12 35 35 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 16 16 16 21 21 21 22 22 22 11 11 21 21 22 22 10 10 23 23 24 24 8 8 20 20 25 25 8 8 8 18 18 18 25 25 25 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 19 19 7 7 18 18 16 16 16 16 17 17 17 17 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 14 15 6 8 16 17 5 12 3 10 3 10 4 11 4 11 18 20 25 18 20 25 1 6 1 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 23 24 17 23 24 17 23 24 3 7 3 7 3 7 4 7 4 7 4 7 2 5 2 5 2 5 36 37 38 36 37 38 36 37 38 179.6818 59.9922 -60.635 0.0081 -179.9947 90.0011 -93.5963 -0.4732 179.9996 0.8668 -178.5847 -175.7055 4.843 -0.8463 178.5789 175.725 -4.8499 -147.0225 89.7677 -29.807 33.8824 -89.3275 151.0978 -179.9936 0.0036 -0.8923 179.1049 58.8559 -58.9323 179.9586 177.2332 59.445 -61.6641 -59.5265 -177.3147 61.5762 44.4852 163.9228 -77.1166 -73.2705 46.1671 165.1277 163.6614 -76.9011 42.0595 76.0563 -164.8126 -45.3603 -166.1882 -47.0572 72.3952 -43.1147 76.0163 -164.5313 -0.0099 118.7735 -118.7998 118.7795 -122.4371 -0.0104 -118.7954 -0.012 122.4147 177.8985 -2.624 58.1368 -122.3857 -62.3099 117.1676 -177.9071 2.6406 62.3044 -117.1479 -58.1497 122.398 -4.0068 176.4514 119.014 -60.5278 -121.8025 58.6557 62.07 -178.2261 -57.8643 -62.112 57.5918 177.9536 -179.5279 -59.8241 60.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10325 LenP2D= 32432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.54D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00078 0.00118 0.00236 0.00320 0.00399 0.00483 0.00612 0.01034 0.01279 0.01404 0.01765 0.01894 0.01931 0.02083 0.02365 0.03351 0.03946 0.04029 0.04078 0.04550 0.04821 0.05398 0.05436 0.05559 0.05611 0.05626 0.05675 0.05711 0.05721 0.05734 0.05780 0.05956 0.06407 0.06832 0.07089 0.07967 0.08794 0.09017 0.09062 0.11542 0.14911 0.15382 0.15746 0.15802 0.15951 0.15982 0.15998 0.16003 0.16015 0.16063 0.16083 0.16215 0.16294 0.16714 0.17299 0.18071 0.18706 0.20917 0.21915 0.22710 0.23499 0.24575 0.24702 0.24882 0.25076 0.25177 0.25602 0.27100 0.28628 0.28743 0.29451 0.30067 0.30215 0.30701 0.31076 0.31816 0.33258 0.33886 0.34044 0.34063 0.34094 0.34105 0.34121 0.34130 0.34216 0.34272 0.34295 0.34351 0.34369 0.34384 0.34555 0.34598 0.34745 0.34963 0.37008 0.40740 0.43153 0.43536 0.45107 0.47315 0.50044 0.51978 0.56195 0.89017 0.91574 0.93600 0.94773 RFO step: Lambda=-6.67088316D-08. 1 2 3 0.00225000 0.00000213 0.00000000 0.00000116 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.88329 2.63697 2.68590 2.77037 2.35608 2.35183 2.32845 2.38374 2.68707 2.69106 2.75970 2.61938 1.92834 2.90677 2.91320 2.91352 2.93659 2.89302 2.08478 2.08454 2.89755 2.08416 2.08493 2.88568 2.94297 2.08804 2.08556 2.08525 2.08737 2.08707 2.08892 2.08127 2.08107 2.08902 2.08746 2.08590 2.08541 2.08334 2.09818 1.96163 2.11410 2.13429 2.03406 2.10846 2.10222 2.07169 1.77582 1.90676 1.90881 1.94754 1.94785 1.96697 1.85551 1.97259 1.96895 1.90028 1.89288 1.87164 1.85956 1.96974 1.97127 1.89194 1.89749 1.87168 1.97335 1.97224 1.86039 1.88087 1.87051 1.90300 1.93060 1.92975 1.91724 1.89366 1.89576 1.89604 1.92713 1.90906 1.93809 1.88832 1.90276 1.89756 1.93725 1.90893 1.92771 1.89806 1.90353 1.88743 2.18309 2.26006 1.84004 2.19265 2.25604 1.83448 2.13659 1.89950 2.24386 2.21585 1.89475 2.17256 1.93627 1.93152 1.89467 1.89458 1.90469 1.90170 3.12871 1.06791 -1.09245 0.03863 -3.11054 1.44611 -1.65279 0.06828 -2.99377 -0.00079 3.13940 3.10046 -0.04254 0.00218 -3.13436 -3.09856 0.04808 -2.21306 1.92766 -0.16233 0.88476 -1.25770 2.93550 3.13965 -0.00929 0.04107 -3.10787 1.04853 -1.04959 3.14116 3.07982 0.98171 -1.11073 -0.98528 -3.08340 1.10735 0.95347 3.02959 -1.15928 -0.99641 1.07972 -3.10916 3.07910 -1.12796 0.96635 1.15327 -3.03558 -0.96028 3.10448 -1.08438 0.99093 -0.97120 1.12313 -3.08475 0.00889 2.08328 -2.07319 2.09253 -2.11627 0.01044 -2.06359 0.01080 2.13750 -3.12539 0.01769 1.02756 -2.11255 -1.00358 2.13949 3.11491 -0.03199 0.99036 -2.15653 -1.03881 2.09748 -0.49832 2.72916 1.69415 -1.36155 -2.54311 0.68437 1.08127 -3.09774 -1.01150 -1.11186 0.99231 3.07855 -3.13659 -1.03242 1.05382 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 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0.00017 0.00001 0.00036 0.00021 0.00014 0.00013 0.00016 0.00004 0.00003 0.00006 0.00004 0.00003 0.00006 0.00029 0.00021 0.00026 0.00041 0.00033 0.00039 0.00044 0.00036 0.00041 -0.00003 -0.00010 0.00001 -0.00003 -0.00010 0.00001 -0.00011 -0.00018 -0.00007 -0.00109 -0.00131 -0.00132 -0.00125 -0.00147 -0.00148 -0.00128 -0.00150 -0.00151 0.00065 0.00085 0.00082 0.00102 0.00085 0.00105 0.00096 0.00091 0.00112 0.00108 0.00118 0.00114 0.00114 0.00088 0.00116 0.00089 0.00110 0.00084 0.00014 0.00021 0.00019 -0.00001 0.00006 0.00004 0.00014 0.00021 0.00019 -0.00024 0.00022 0.00001 -0.00028 -0.00003 -0.00002 0.00002 -0.00006 0.00010 0.00010 0.00005 -0.00008 0.00003 0.00018 -0.00005 -0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00015 -0.00013 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00008 -0.00008 0.00000 0.00019 -0.00013 0.00006 -0.00003 0.00006 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0.00088 0.00117 0.00109 0.00139 0.00120 0.00150 0.00122 0.00100 0.00138 0.00116 0.00152 0.00130 -0.00204 -0.00213 -0.00240 -0.00248 -0.00241 -0.00249 0.00006 0.00006 0.00001 0.00018 0.00018 0.00013 0.00057 0.00056 0.00051 2.88305 2.63719 2.68591 2.77009 2.35605 2.35181 2.32848 2.38368 2.68717 2.69116 2.75975 2.61930 1.92837 2.90695 2.91315 2.91346 2.93663 2.89301 2.08482 2.08452 2.89754 2.08420 2.08493 2.88583 2.94284 2.08804 2.08556 2.08528 2.08735 2.08709 2.08891 2.08125 2.08107 2.08905 2.08748 2.08593 2.08540 2.08334 2.09825 1.96169 2.11409 2.13428 2.03408 2.10846 2.10226 2.07162 1.77574 1.90676 1.90900 1.94741 1.94791 1.96693 1.85556 1.97245 1.96916 1.90014 1.89297 1.87157 1.85956 1.96969 1.97145 1.89174 1.89763 1.87160 1.97344 1.97193 1.86085 1.88084 1.87012 1.90318 1.93067 1.92976 1.91721 1.89366 1.89573 1.89603 1.92712 1.90905 1.93804 1.88839 1.90276 1.89756 1.93691 1.90905 1.92777 1.89800 1.90364 1.88755 2.18311 2.26010 1.83997 2.19259 2.25610 1.83447 2.13672 1.89949 2.24375 2.21594 1.89466 2.17256 1.93633 1.93152 1.89459 1.89455 1.90474 1.90170 3.12860 1.06799 -1.09246 0.03857 -3.11076 1.44647 -1.65229 0.06809 -2.99402 -0.00097 3.13894 3.10015 -0.04313 0.00158 -3.13476 -3.09903 0.04782 -2.21020 1.93072 -0.15961 0.88657 -1.25569 2.93716 3.13911 -0.00999 0.04157 -3.10753 1.04848 -1.04969 3.14109 3.07968 0.98151 -1.11090 -0.98553 -3.08370 1.10708 0.95328 3.02948 -1.15943 -0.99643 1.07977 -3.10915 3.07913 -1.12785 0.96642 1.15303 -3.03604 -0.96048 3.10428 -1.08479 0.99078 -0.97156 1.12256 -3.08506 0.00755 2.08167 -2.07482 2.09097 -2.11810 0.00860 -2.06520 0.00892 2.13562 -3.12451 0.01887 1.02865 -2.11116 -1.00238 2.14099 3.11612 -0.03099 0.99175 -2.15537 -1.03729 2.09878 -0.50036 2.72704 1.69175 -1.36403 -2.54552 0.68188 1.08134 -3.09768 -1.01150 -1.11167 0.99249 3.07868 -3.13602 -1.03185 1.05433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.007184 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 20 20 9 19 7 18 16 17 18 19 16 17 12 19 35 13 14 15 11 16 21 22 17 23 24 18 20 25 26 27 28 29 30 31 32 33 34 36 37 38 1.5258 1.3954 1.4213 1.466 1.2468 1.2445 1.2322 1.2614 1.4219 1.424 1.4604 1.3861 1.0204 1.5382 1.5416 1.5418 1.554 1.5309 1.1032 1.1031 1.5333 1.1029 1.1033 1.527 1.5574 1.1049 1.1036 1.1035 1.1046 1.1044 1.1054 1.1014 1.1013 1.1055 1.1046 1.1038 1.1035 1.1025 -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 = -0.0001|-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 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 9 7 2 2 16 12 12 19 1 1 1 13 13 14 11 11 11 16 16 21 10 10 10 17 17 23 8 8 8 18 18 20 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 3 3 7 4 4 7 2 2 5 1 1 6 12 12 12 36 36 37 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 18 16 17 17 19 35 35 13 14 15 14 15 15 16 21 22 21 22 22 17 23 24 23 24 24 18 20 25 20 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 10 10 7 11 11 5 12 12 6 8 8 36 37 38 37 38 38 120.2169 112.3931 121.1291 122.2856 116.5431 120.8061 120.4484 118.6992 101.7469 109.2492 109.3669 111.5856 111.6038 112.6988 106.3127 113.0211 112.8127 108.8781 108.454 107.2372 106.5449 112.8577 112.9452 108.4002 108.7184 107.2395 113.0647 113.0009 106.5927 107.766 107.1725 109.0339 110.6153 110.5667 109.8499 108.4989 108.6193 108.635 110.4163 109.3812 111.0446 108.1926 109.0202 108.7219 110.9963 109.3739 110.4497 108.751 109.0642 108.1415 125.0817 129.4918 105.4264 125.6294 129.2616 105.1082 122.4178 108.8331 128.5638 126.9586 108.5614 124.4785 110.9401 110.6678 108.5567 108.5516 109.1304 108.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 9 9 18 18 7 7 2 2 17 17 2 2 16 16 19 19 19 35 35 35 12 12 35 35 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 16 16 16 21 21 21 22 22 22 11 11 21 21 22 22 10 10 23 23 24 24 8 8 20 20 25 25 8 8 8 18 18 18 25 25 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 19 19 7 7 18 18 16 16 16 16 17 17 17 17 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 13 14 15 6 8 16 17 5 12 3 10 3 10 4 11 4 11 18 20 25 18 20 25 1 6 1 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 23 24 17 23 24 17 23 24 3 7 3 7 3 7 4 7 4 7 4 7 2 5 2 5 2 5 36 37 38 36 37 38 36 37 179.2618 61.1869 -62.5927 2.2132 -178.2209 82.856 -94.6978 3.9122 -171.5302 -0.0452 179.8745 177.6431 -2.4371 0.125 -179.5857 -177.5343 2.755 -126.7992 110.4467 -9.3008 50.6932 -72.061 168.1916 179.8886 -0.5322 2.3532 -178.0676 60.0762 -60.1369 179.9753 176.4609 56.2478 -63.64 -56.4526 -176.6658 63.4464 54.6296 173.5828 -66.4221 -57.09 61.8632 -178.1417 176.4197 -64.6271 55.368 66.0777 -173.9262 -55.02 177.8737 -62.1302 56.776 -55.6457 64.3504 -176.7434 0.5096 119.3633 -118.7853 119.8931 -121.2532 0.5983 -118.2351 0.6185 122.47 -179.0714 1.0137 58.8749 -121.04 -57.5011 122.5839 178.471 -1.8327 56.7437 -123.56 -59.5195 120.1768 -28.5517 156.3696 97.0675 -78.0112 -145.7096 39.2117 61.9523 -177.4877 -57.9549 -63.7047 56.8553 176.3881 -179.7131 -59.1531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1381999999998 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10.603423 7.110993 1.793478 1.793519 0.000000 2.706377 5.825190 8.673599 5.954274 6.813518 3.567846 6.845226 4.288018 2.187268 9.083963 8.327060 5.400733 2.778892 1.104430 3.520317 8.191199 6.826614 5.952544 3.309375 6.716456 9.689677 9.851403 8.760237 8.559076 5.281633 3.780277 2.547404 3.163799 0.000000 3.458714 7.330465 10.132427 7.702856 8.148091 4.026297 8.462331 5.361318 2.174733 10.751976 10.062076 6.463822 2.801556 1.105407 2.847145 9.766103 8.546321 7.288295 4.106084 7.612437 11.367206 11.489120 10.483003 10.330300 6.190708 3.821243 3.127861 2.624907 1.789977 0.000000 2.810893 6.114551 8.899908 6.674209 6.578353 2.453625 7.282612 4.114683 2.192919 9.593765 8.975922 4.977124 3.508019 1.101359 2.798056 8.562640 7.446083 5.816454 2.840648 6.190806 10.314974 10.223633 9.321662 9.402996 4.545267 4.352750 3.783952 3.831488 1.795994 1.793449 0.000000 2.809589 6.743006 9.154178 8.218914 7.237327 2.443207 8.119287 4.145925 2.192384 10.454753 10.192302 5.016033 3.507793 2.799393 1.101257 9.165323 8.692803 6.337369 2.853069 5.647571 11.097617 11.056097 10.678282 10.702930 4.674437 3.784876 4.351655 3.831441 3.801469 3.185590 2.579192 0.000000 3.460428 7.886104 10.369587 9.126549 8.711484 4.019149 9.223497 5.389200 2.174828 11.560260 11.205303 6.497334 2.804147 2.844825 1.105463 10.323117 9.696169 7.729125 4.116690 7.162818 12.113704 12.268030 11.754368 11.574506 6.290944 3.134821 3.822049 2.625978 3.855685 2.679579 3.179342 1.793738 0.000000 2.712532 6.908368 9.121575 8.627394 7.871721 3.563823 8.293870 4.350053 2.188000 10.577743 10.435718 5.472866 2.777553 3.520887 1.104638 9.238170 8.985504 6.802392 3.337367 5.865498 11.064450 11.278583 11.079506 10.843426 5.479252 2.548460 3.780240 3.158515 4.353716 3.856502 3.802650 1.796573 1.789612 0.000000 2.359853 2.406014 4.702130 4.639315 4.025658 3.232970 3.765168 1.020432 3.884588 6.006634 5.985883 2.164330 4.442920 4.606923 4.664998 4.679752 4.642027 2.795769 2.078714 2.956271 6.500958 6.738888 6.717622 6.462046 2.996134 4.356707 4.315555 5.530897 4.471993 5.664942 4.664613 4.718078 5.714756 4.577189 0.000000 4.813807 3.094911 3.574708 5.987138 3.570456 4.611501 4.122172 2.815933 6.249152 5.771430 6.394051 2.207365 6.981513 7.037409 6.499025 4.245607 5.461292 2.773977 4.006917 1.103810 6.268707 6.146753 7.045440 7.139649 3.107036 6.684371 7.056381 8.033341 7.098502 8.087228 6.807895 6.242454 7.602071 6.172006 2.865174 0.000000 5.570645 3.752489 4.210060 6.308699 2.978377 4.547235 4.648322 3.461821 6.876066 6.181998 6.745114 2.203707 7.898544 7.406909 6.981400 4.781297 5.844226 2.713022 4.411508 1.103550 6.892280 6.295497 7.145143 7.664357 2.524743 7.768687 8.040197 8.888023 7.544389 8.446082 6.915344 6.451142 8.057686 6.827371 3.953188 1.792016 0.000000 4.409517 4.201931 5.256054 6.882674 4.175855 3.600634 5.427341 2.748290 5.604514 7.291303 7.723183 2.175671 6.598940 6.385581 5.489471 5.798163 6.610442 3.446344 3.398007 1.102458 7.904344 7.613425 8.256394 8.511401 2.500113 6.360581 6.920823 7.541234 6.705456 7.357242 5.996371 5.022162 6.557862 5.193747 3.280482 1.797614 1.795490 0.000000 0.6366367 0.1482312 0.1344951 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10267 LenP2D= 32118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.93D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1026.97522944776 -1026.92363327930 0.051596168468 -1027.11590551028 -0.192272230982 -1023.58746344415 3.528442066130 -1027.41217461934 -3.824711175188 -1027.44775012734 -0.035575508001 -1027.57802182834 -0.130271701005 -1027.63563868109 -0.057616852744 -1027.64048383305 -0.004845151959 -1027.64131932653 -0.000835493483 -1027.64136411186 -0.000044785329 -1027.64137745488 -0.000013343026 -1027.64149467448 -0.000117219600 -1027.64149020434 0.000004470144 -1027.64149554124 -0.000005336903 -1027.64149561610 -0.000000074856 -1027.64149565139 -0.000000035287 -1027.64149565925 -0.000000007860 -1027.64149566026 -0.000000001016 -1027.64149566029 -0.000000000029 -1027.64149566031 -0.000000000024 -1027.64149566 21 1.024623320330e+03 -5.678622155519e+03 1.989459307928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43551247e-01 -6.27288073e-01 -7.40185365e-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 8 8 8 8 8 8 7 7 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 -0.029637689 -0.009300155 -0.025675915 0.003249894 -0.033682716 -0.022696037 0.018352057 0.027434912 -0.031590363 0.030414090 -0.014085407 0.029029278 -0.021069959 0.007146750 0.007867940 0.010275481 0.029631886 0.039221084 0.035939951 0.009313842 -0.003030413 0.006179043 -0.017146525 -0.009973244 0.036772407 -0.002199215 0.015415103 -0.010022492 -0.008080733 0.004135391 -0.012298337 -0.001220957 -0.006122678 0.006591564 -0.006831501 -0.001188712 -0.009649414 -0.001847338 -0.006900484 0.009578549 -0.010823208 0.013021342 0.016649794 0.007901274 -0.003732208 -0.039489239 0.002981156 -0.014659999 -0.030784568 -0.020996354 0.020395413 0.023658244 0.036938520 0.022462198 -0.032988251 -0.001892898 -0.017396745 -0.006340684 0.017829632 -0.002641983 -0.002989490 0.001565575 -0.006501896 -0.003026624 0.004980430 -0.004108409 -0.000683924 -0.002374060 0.006680443 -0.000590762 -0.005843733 0.004359169 0.000945083 0.001866585 0.006698739 0.000644424 0.003524334 -0.005582211 -0.003113590 -0.005382617 0.002366647 0.004409203 0.000656638 0.002872238 -0.003968911 -0.005665469 -0.000830747 0.004924676 -0.005430968 -0.002054424 -0.002388834 0.006300255 -0.000943748 -0.004781068 0.000076255 0.004874976 0.005562219 -0.003771985 -0.003140833 -0.000914566 0.001054539 -0.007138886 0.000478028 -0.003713948 -0.003500999 -0.001574620 -0.001327367 -0.005470034 -0.003375490 0.004227866 0.003074677 0.005063804 -0.001813293 0.002406332 0.039489239 0.014437714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.67610336645 -1027.67613922351 -0.000035857060 -1027.67613879335 0.000000430154 -1027.67613942501 -0.000000631658 -1027.67613947120 -0.000000046190 -1027.67613948351 -0.000000012304 -1027.67613948407 -0.000000000559 -1027.67613948413 -0.000000000066 -1027.67613948411 0.000000000017 -1027.67613948 9 1.023054564828e+03 -5.618840058222e+03 1.960953197663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.13238 0.85932 0.94522 0.90711 1.06671 1.15498 1.19851 0.29358 0.35583 0.41397 1.13262 0.85895 0.96983 0.94256 0.95262 1.16546 1.22508 0.24660 0.32989 0.39493 1.13255 0.85912 0.98085 0.84911 1.31136 1.03239 1.02671 0.42822 0.25305 0.31317 1.13255 0.85911 0.98216 0.84778 1.21020 1.11799 1.04098 0.33154 0.33781 0.31439 1.13256 0.85908 0.98345 0.84936 1.16834 1.14087 1.06187 0.30510 0.38369 0.28874 1.13251 0.85921 0.97006 0.85825 1.22342 1.12185 1.04259 0.41595 0.38842 0.29672 1.15942 0.83077 0.85121 0.67947 0.83293 1.04930 1.12157 0.09006 0.20605 0.29862 1.15907 0.83125 0.81699 0.71206 0.97837 1.09286 1.06426 0.15171 0.31031 0.27792 1.17463 0.81395 0.75720 0.44199 0.67715 0.87405 0.90267 0.01964 0.00246 -0.00161 1.17422 0.81425 0.72563 0.65471 0.89419 0.88033 0.91950 0.14510 0.11220 0.18129 1.17422 0.81425 0.72605 0.65299 0.85342 0.91336 0.92646 0.09733 0.15357 0.18857 1.17430 0.81409 0.73020 0.62289 0.82907 0.84772 0.94013 0.04287 0.04751 0.15785 1.17424 0.81424 0.72705 0.69704 0.92460 0.89718 0.89219 0.21487 0.18569 0.17547 1.17423 0.81430 0.72480 0.70059 0.92365 0.92212 0.87493 0.21255 0.21334 0.14972 1.17423 0.81430 0.72490 0.69983 0.88975 0.89236 0.93782 0.17394 0.16445 0.23913 1.17459 0.81412 0.80062 0.22362 0.87180 0.82838 0.76720 0.10950 0.07161 0.11979 1.17460 0.81413 0.80044 0.22425 0.91597 0.78791 0.76356 0.09146 0.09999 0.11494 1.17477 0.81373 0.82019 0.26403 0.89871 0.74070 0.75814 0.04206 0.09943 0.09996 1.17452 0.81434 0.80182 0.13126 0.84471 0.79799 0.82441 0.05351 0.11423 0.11360 1.17425 0.81431 0.72792 0.69598 0.94281 0.86060 0.90389 0.21807 0.14102 0.18059 0.50623 0.22327 0.50561 0.22181 0.50575 0.22173 0.50625 0.22335 0.50075 0.20285 0.50963 0.26370 0.50945 0.26064 0.50886 0.28666 0.50894 0.26687 0.50884 0.28201 0.50654 0.22473 0.50643 0.22366 0.50881 0.28156 0.50936 0.27208 0.48484 0.16973 0.50776 0.25860 0.50752 0.25261 0.50795 0.24723 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 O O O O O O N N 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 -0.327613 -0.218537 -0.186542 -0.174527 -0.173055 -0.308985 -0.119404 -0.394798 0.337865 -0.501415 -0.500216 -0.206638 -0.702567 -0.710236 -0.710711 0.218758 0.212762 0.288265 0.329612 -0.659420 0.270505 0.272579 0.272516 0.270400 0.296400 0.226667 0.229911 0.204486 0.224190 0.209155 0.268731 0.269915 0.209630 0.218556 0.345428 0.233646 0.239867 0.244820 0.00000 -7.08777452e-01 -6.94899249e-01 -9.51665451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8015 -1.7663 -2.4189 3.4952 -87.1698 -119.7587 -126.2424 6.1524 -4.8711 2.6721 23.8872 -8.7017 -15.1854 6.1524 -4.8711 2.6721 -134.8291 7.7857 -8.8839 -4.3809 -102.1728 -2.5549 -9.5824 -11.2345 -13.0439 -25.4878 -7142.4018 -1578.4398 -685.9919 209.3291 -103.3226 114.8538 70.3329 -20.9295 49.5836 -1657.4005 -1566.8577 -416.3437 43.0786 2.9194 60.4064 0 -1027.6761395 4.558E-9 2.092E-5 17.75952,-6.4695282,-11.2899918,4.5741672,-3.6215586,1.9866652 C01 [X(C12H18N2O6)] -0.7087775 -0.6948992 -0.9516655 @ 0.000059883 -0.000070093 -0.000022120 -0.000007271 0.000012682 0.000010261 0.000002934 -0.000006994 0.000000917 0.000002735 -0.000004310 -0.000016468 0.000007986 0.000012041 0.000002856 -0.000033054 0.000004541 -0.000017138 0.000032073 -0.000005164 0.000002252 0.000037190 -0.000008864 -0.000033270 -0.000041078 0.000082797 0.000045196 0.000013801 0.000004909 0.000005442 0.000000833 -0.000010605 -0.000021159 0.000043151 0.000000239 0.000039172 0.000001394 -0.000015894 -0.000022962 0.000006496 -0.000004086 -0.000009858 0.000002037 -0.000012470 -0.000021008 -0.000030697 0.000042468 -0.000019529 -0.000010399 -0.000004410 0.000052124 -0.000012632 -0.000020305 -0.000022468 -0.000037804 0.000054759 0.000030072 -0.000005014 -0.000010182 -0.000006032 -0.000001712 0.000000163 -0.000005379 -0.000001831 0.000006790 -0.000011484 0.000006325 -0.000004093 0.000005921 -0.000004942 -0.000007729 0.000009702 -0.000036520 0.000031645 0.000031567 0.000003448 -0.000007876 -0.000004275 -0.000005603 -0.000010103 -0.000001622 -0.000006002 0.000002132 0.000000995 -0.000007239 -0.000005763 0.000000524 0.000004584 0.000003725 0.000003958 0.000004462 0.000000861 -0.000010110 -0.000010582 -0.000018330 0.000012285 0.000012217 -0.000000407 0.000012799 -0.000003228 -0.000001791 -0.000007377 0.000011084 -0.000009545 -0.000011179 -0.000009162 -0.000006211 -0.000010928 0.000005868 -0.000007449 0.000002893 0.000006268 -0.000007076 0.000005429 268.1381999999998 AuxInfo=1/0/N:20,13,14,15,10,11,12,16,17,18,19,9,8,7,3,4,5,6,1,2/E:(2,3,4)(5,6)(8,9)(15,16)/CRV:8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:38OOO1O1O1O1NNCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s1;;s10;s8;s9;s9;s9;s3s7s10;s4s7s11;s2s5s12;s1s6s8;s12;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100126 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1381999999998 0 1 AuxInfo=1/0/N:20,13,14,15,10,11,12,16,17,18,19,9,8,7,3,4,5,6,1,2/E:(2,3,4)(5,6)(8,9)(15,16)/CRV:8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:38OOO1O1O1O1NNCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s1;;s10;s8;s9;s9;s9;s3s7s10;s4s7s11;s2s5s12;s1s6s8;s12;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6294.inp" -scrdir="/scratch/" chk=000100126-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100126 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 16 16 16 16 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000048 0.111881 0.027383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.1562336181 236 552 236 76 76 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 38 38 38 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 0 268.1381999999998 AuxInfo=1/0/N:20,13,14,15,10,11,12,16,17,18,19,9,8,7,3,4,5,6,1,2/E:(2,3,4)(5,6)(8,9)(15,16)/CRV:8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:38OOO1O1O1O1NNCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s1;;s10;s8;s9;s9;s9;s3s7s10;s4s7s11;s2s5s12;s1s6s8;s12;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.500574 0.000000 7.044089 2.879998 0.000000 5.934440 2.914424 4.714391 0.000000 5.736788 2.367317 3.513967 3.762187 0.000000 2.378028 4.687427 7.156510 6.167657 4.848318 0.000000 5.813668 1.421317 2.369441 2.375210 2.683250 6.011521 0.000000 2.258302 2.659453 5.043652 4.826193 3.650591 2.343526 4.075350 0.000000 1.525773 5.947868 8.558998 7.032225 7.042929 2.938513 7.219623 3.702953 0.000000 8.130920 3.717916 2.515149 3.695137 4.242588 8.315547 2.350260 6.367408 9.541614 0.000000 7.828969 3.723405 3.693105 2.513021 4.314340 8.048267 2.348877 6.308324 9.116638 1.553976 0.000000 3.645397 2.434416 4.395297 4.795127 2.489165 2.856191 3.718214 1.460370 4.990866 5.846340 5.947667 0.000000 2.376899 6.535037 9.035763 7.483754 8.011786 4.384500 7.709646 4.594656 1.538196 9.934379 9.493707 6.014123 0.000000 2.501077 6.237308 9.036923 6.747044 7.070264 3.091361 7.391019 4.281256 1.541597 9.696913 9.058104 5.383833 2.547020 0.000000 2.503040 6.855683 9.290648 8.274630 7.687840 3.085279 8.216847 4.315093 1.541767 10.549624 10.262999 5.423391 2.547435 2.566692 0.000000 6.915573 2.476219 1.246785 3.600802 3.247809 7.074796 1.421938 5.029172 8.383192 1.530921 2.468804 4.480998 8.839690 8.682644 9.278969 0.000000 6.352898 2.492044 3.600183 1.244533 3.384993 6.574091 1.424049 4.912992 7.613881 2.474462 1.533320 4.682081 8.055348 7.533341 8.765723 2.420654 0.000000 4.620503 1.466017 3.390186 3.615937 1.232165 4.050885 2.399362 2.492357 6.000105 4.445785 4.503566 1.527036 6.892390 6.188749 6.682156 3.206117 3.326259 0.000000 1.395425 3.893366 6.416798 5.560043 4.640414 1.261422 5.266527 1.386114 2.533426 7.602670 7.373711 2.475349 3.716363 3.060697 3.075535 6.333760 5.897710 3.613832 0.000000 4.573636 3.280114 4.226216 5.999268 3.195145 3.859631 4.411046 2.517016 5.918592 6.212588 6.675018 1.557350 6.865291 6.571202 6.068671 4.732644 5.626734 2.491677 3.519434 0.000000 8.656454 4.389158 2.857223 4.427011 5.226508 9.069695 3.095056 6.993082 10.075956 1.103218 2.229980 6.597623 10.326629 10.325849 11.108303 2.157254 3.247351 5.293017 8.256167 6.856328 0.000000 8.885077 4.394488 2.843199 4.402928 4.358513 8.824671 3.101385 6.984084 10.304368 1.103090 2.227305 6.260837 10.803209 10.421809 11.239861 2.151661 3.233667 4.824946 8.224523 6.514545 1.776269 0.000000 8.461772 4.409438 4.411707 2.835776 4.476813 8.441223 3.106499 6.908981 9.697031 2.227711 1.102892 6.416589 10.176615 9.496587 10.828800 3.236614 2.152912 4.916958 7.903432 7.197847 2.993504 2.410103 0.000000 8.203051 4.388710 4.415256 2.855623 5.313446 8.679305 3.086649 6.901057 9.435235 2.229103 1.103297 6.730205 9.650816 9.372233 10.673688 3.233669 2.157343 5.362615 7.918435 7.495229 2.415556 2.998682 1.776199 0.000000 3.856084 3.297394 5.295406 5.204303 2.708916 2.352807 4.481130 2.067651 4.977305 6.575929 6.551645 1.104944 6.205565 5.157035 5.273815 5.308078 5.257079 2.132858 2.495912 2.183720 7.417938 6.898067 6.872332 7.378431 0.000000 2.600959 6.596400 8.868291 7.877114 8.194343 4.737233 7.797739 4.633251 2.186202 9.970348 9.685861 6.064595 1.103633 3.506754 2.776231 8.803147 8.299573 7.015033 3.940484 6.692328 10.285502 10.849719 10.448606 9.843634 6.386369 0.000000 2.600718 6.155442 8.685906 6.786850 7.797948 4.739766 7.200242 4.612761 2.185458 9.349157 8.809718 6.041183 1.103466 2.773358 3.506652 8.370325 7.409314 6.693261 3.933039 7.017058 9.702645 10.266366 9.503489 8.873306 6.320114 1.791211 0.000000 3.370562 7.598146 10.134172 8.386714 9.003125 5.112688 8.757302 5.622635 2.177161 10.980601 10.477821 7.011713 1.104590 2.822087 2.820937 9.915612 9.033547 7.914207 4.629669 7.870548 11.376004 11.852929 11.131167 10.603423 7.110993 1.793478 1.793519 0.000000 2.706377 5.825190 8.673599 5.954274 6.813518 3.567845 6.845226 4.288018 2.187268 9.083962 8.327060 5.400733 2.778892 1.104430 3.520316 8.191199 6.826614 5.952544 3.309375 6.716456 9.689678 9.851403 8.760238 8.559077 5.281633 3.780277 2.547403 3.163800 0.000000 3.458713 7.330464 10.132427 7.702856 8.148091 4.026297 8.462331 5.361319 2.174733 10.751975 10.062076 6.463821 2.801556 1.105408 2.847145 9.766103 8.546321 7.288295 4.106085 7.612437 11.367206 11.489120 10.483004 10.330301 6.190709 3.821243 3.127860 2.624907 1.789977 0.000000 2.810892 6.114550 8.899908 6.674209 6.578353 2.453625 7.282613 4.114684 2.192919 9.593765 8.975922 4.977123 3.508019 1.101360 2.798056 8.562640 7.446083 5.816454 2.840649 6.190806 10.314975 10.223633 9.321663 9.402997 4.545267 4.352750 3.783952 3.831488 1.795993 1.793449 0.000000 2.809589 6.743006 9.154178 8.218914 7.237327 2.443207 8.119287 4.145926 2.192384 10.454752 10.192303 5.016032 3.507793 2.799393 1.101258 9.165323 8.692803 6.337369 2.853070 5.647570 11.097618 11.056096 10.678282 10.702931 4.674437 3.784876 4.351655 3.831441 3.801469 3.185590 2.579192 0.000000 3.460428 7.886104 10.369588 9.126549 8.711484 4.019149 9.223497 5.389201 2.174829 11.560259 11.205304 6.497333 2.804147 2.844825 1.105463 10.323117 9.696169 7.729125 4.116691 7.162818 12.113705 12.268030 11.754369 11.574507 6.290944 3.134821 3.822048 2.625977 3.855684 2.679579 3.179342 1.793738 0.000000 2.712532 6.908367 9.121575 8.627394 7.871721 3.563822 8.293870 4.350053 2.188000 10.577742 10.435718 5.472866 2.777553 3.520887 1.104638 9.238170 8.985504 6.802392 3.337368 5.865498 11.064451 11.278582 11.079506 10.843427 5.479253 2.548461 3.780240 3.158515 4.353716 3.856502 3.802650 1.796572 1.789613 0.000000 2.359853 2.406014 4.702130 4.639315 4.025657 3.232970 3.765168 1.020432 3.884588 6.006634 5.985883 2.164330 4.442920 4.606923 4.664999 4.679752 4.642027 2.795769 2.078713 2.956270 6.500958 6.738888 6.717623 6.462047 2.996134 4.356707 4.315555 5.530897 4.471993 5.664942 4.664613 4.718078 5.714756 4.577189 0.000000 4.813808 3.094911 3.574709 5.987138 3.570456 4.611501 4.122172 2.815932 6.249152 5.771430 6.394051 2.207366 6.981513 7.037409 6.499026 4.245607 5.461292 2.773978 4.006916 1.103809 6.268707 6.146752 7.045441 7.139650 3.107036 6.684371 7.056381 8.033341 7.098502 8.087228 6.807895 6.242454 7.602071 6.172006 2.865174 0.000000 5.570645 3.752489 4.210060 6.308699 2.978377 4.547235 4.648322 3.461820 6.876066 6.181998 6.745114 2.203708 7.898544 7.406909 6.981401 4.781297 5.844226 2.713022 4.411507 1.103550 6.892280 6.295496 7.145143 7.664357 2.524744 7.768686 8.040197 8.888023 7.544389 8.446082 6.915344 6.451141 8.057686 6.827371 3.953188 1.792016 0.000000 4.409517 4.201930 5.256054 6.882673 4.175855 3.600634 5.427340 2.748289 5.604514 7.291302 7.723182 2.175670 6.598940 6.385581 5.489471 5.798162 6.610441 3.446343 3.398006 1.102458 7.904344 7.613424 8.256393 8.511401 2.500113 6.360581 6.920823 7.541234 6.705455 7.357242 5.996370 5.022162 6.557863 5.193747 3.280481 1.797613 1.795490 0.000000 C12H18N2O6 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 0 268.1381999999998 AuxInfo=1/0/N:20,13,14,15,10,11,12,16,17,18,19,9,8,7,3,4,5,6,1,2/E:(2,3,4)(5,6)(8,9)(15,16)/CRV:8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:38OOO1O1O1O1NNCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s1;;s10;s8;s9;s9;s9;s3s7s10;s4s7s11;s2s5s12;s1s6s8;s12;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6366368 0.1482312 0.1344951 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= 12246 NPrTT= 62602 LenC2= 10267 LenP2D= 32118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.93D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.03868694832 -1025.45078578655 1.587901161768 -1026.74876849155 -1.297982704991 -1027.56043074188 -0.811662250331 -1027.48441473243 0.076016009446 -1027.63066994369 -0.146255211263 -1027.67164168621 -0.040971742513 -1027.67574080980 -0.004099123591 -1027.67594104163 -0.000200231832 -1027.67604904946 -0.000108007831 -1027.67605312124 -0.000004071782 -1027.67612579586 -0.000072674620 -1027.67612580326 -0.000000007399 -1027.67612611154 -0.000000308280 -1027.67612620033 -0.000000088788 -1027.67612625041 -0.000000050079 -1027.67612625190 -0.000000001497 -1027.67612625204 -0.000000000134 -1027.67612625207 -0.000000000034 -1027.67612625204 0.000000000028 -1027.67612625 20 1.023054619154e+03 -5.618840314504e+03 1.960953335480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729735. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D+02 5.94D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.41D+02 3.23D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.90D-01 7.01D-02. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.85D-04 1.20D-03. 76 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.40D-08 1.76D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.19D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.02D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.357 3.710 161.232 6.216 6.148 132.712 292.910 20.621 281.067 19.205 14.959 260.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2762.500S 2017-07-26T04:51:05.000+02:00 -18.87064 -18.80323 -18.79102 -18.78207 -18.78023 -18.74231 -14.11961 -14.03218 -10.06068 -10.04473 -10.04450 -10.04384 -9.97856 -9.97251 -9.94711 -9.94656 -9.90705 -9.88746 -9.88263 -9.88150 -1.07414 -1.00630 -0.99910 -0.98634 -0.97813 -0.92122 -0.87435 -0.85794 -0.75104 -0.73679 -0.71142 -0.66401 -0.63405 -0.62450 -0.62231 -0.59629 -0.59238 -0.56462 -0.52782 -0.49279 -0.49051 -0.46840 -0.44868 -0.44508 -0.43825 -0.42635 -0.41912 -0.41818 -0.40998 -0.40324 -0.40010 -0.39522 -0.38561 -0.38287 -0.38044 -0.37897 -0.36664 -0.36504 -0.35696 -0.35059 -0.34186 -0.33894 -0.33388 -0.32548 -0.31997 -0.30810 -0.30520 -0.30411 -0.28977 -0.28076 -0.26192 -0.25732 -0.24426 -0.23305 -0.22305 -0.22132 -0.08683 -0.08137 -0.04073 -0.02725 -0.00651 0.04773 0.06067 0.07160 0.07706 0.08521 0.09167 0.10015 0.10451 0.10870 0.11280 0.11942 0.12198 0.12414 0.12562 0.13293 0.13599 0.15074 0.15568 0.16282 0.16315 0.16770 0.17316 0.17350 0.17896 0.19316 0.19487 0.20161 0.20485 0.20604 0.21016 0.21306 0.22554 0.22884 0.23623 0.24339 0.24780 0.25365 0.26871 0.27388 0.27977 0.28210 0.28528 0.28918 0.29724 0.30967 0.31403 0.32031 0.32414 0.32917 0.33435 0.34526 0.35873 0.36244 0.36833 0.37267 0.37585 0.37673 0.38242 0.38532 0.39588 0.41472 0.43643 0.44878 0.45242 0.46103 0.48061 0.48982 0.49129 0.50613 0.51250 0.52060 0.52440 0.53250 0.55713 0.57748 0.59508 0.60759 0.61880 0.65246 0.66762 0.67547 0.68293 0.70527 0.72217 0.73817 0.75604 0.79020 0.79107 0.79793 0.81610 0.83598 0.84583 0.85396 0.86581 0.87281 0.88170 0.89000 0.89927 0.91133 0.91812 0.94128 0.95127 0.96111 0.96540 0.98184 0.98531 1.00069 1.02739 1.04976 1.05840 1.06594 1.09049 1.09292 1.10061 1.11669 1.13351 1.14754 1.15006 1.16725 1.17851 1.20547 1.23413 1.25250 1.25912 1.28883 1.35082 1.36646 1.37957 1.46008 1.61896 1.65752 1.67186 1.68270 1.70114 1.78226 22.31662 22.35207 22.39294 22.41846 22.49096 22.54107 22.58362 22.61530 22.62199 22.62777 22.63216 22.64560 31.39875 31.48863 41.47842 41.49151 41.51811 41.51967 41.53968 41.55791 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 O O O O O O N N 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 -0.327571 -0.218528 -0.186555 -0.174452 -0.173121 -0.309012 -0.119423 -0.394885 0.337821 -0.501359 -0.500179 -0.206440 -0.702773 -0.710182 -0.710548 0.218833 0.212600 0.288331 0.329670 -0.659560 0.270484 0.272551 0.272507 0.270388 0.296372 0.226702 0.229964 0.204515 0.224186 0.209152 0.268737 0.269897 0.209583 0.218508 0.345426 0.233649 0.239881 0.244831 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 O O O O O O N N C C C C C C C C C C C C -0.327571 -0.218528 -0.186555 -0.174452 -0.173121 -0.309012 -0.119423 -0.049458 0.337821 0.041675 0.042716 0.089932 -0.041592 -0.008107 -0.012560 0.218833 0.212600 0.288331 0.329670 0.058801 0.00000 6.89226207e-01 -6.20464281e-01 1.01561405e+00 2.04356714e+02 3.71012895e+00 1.61232231e+02 6.21642922e+00 6.14830331e+00 1.32712208e+02 -7.7689 -4.9509 0.0006 0.0010 0.0011 2.0191 8.2227 17.6335 31.3305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2312 17.1440 31.2726 38.2107 49.7878 63.3429 71.6685 78.5629 99.4132 110.4090 117.0273 151.6354 181.9602 187.4876 217.1389 236.3283 246.2081 251.5245 276.3799 304.3587 312.6587 321.6689 330.2048 364.3643 386.3276 402.5804 433.3879 444.3770 502.3441 534.1535 543.6445 550.0562 555.7919 573.9213 614.9221 632.7827 678.7310 696.1855 704.1380 718.3707 752.3218 755.4576 817.9209 820.8106 898.9156 914.8755 920.5389 955.2367 964.2455 990.1183 1001.4414 1005.9480 1017.6165 1031.2828 1032.7630 1034.3331 1081.4962 1124.2947 1147.8495 1160.7869 1166.1078 1190.3930 1209.7133 1219.1901 1231.5903 1258.7964 1271.5218 1290.1777 1294.4208 1295.1853 1318.5821 1374.3659 1377.2435 1383.1465 1399.5616 1436.6694 1445.1392 1452.8667 1464.9630 1467.3752 1467.4519 1469.2809 1470.9032 1480.4798 1484.6065 1502.8449 1637.1388 1663.7115 1702.8160 1732.2459 2988.8100 2990.7812 2995.7057 2998.6078 3030.0651 3038.9114 3044.3008 3080.8520 3084.8624 3084.9280 3097.4065 3099.1164 3101.8236 3105.2524 3112.7708 3112.8155 3116.6331 3577.7992 6.1772 4.4217 3.9203 7.0790 5.2713 4.2971 4.4896 2.1177 4.2428 9.2673 4.2111 4.6713 1.0922 3.1955 1.2238 1.3199 1.9094 1.0761 4.9225 3.6150 8.1696 6.3722 2.5915 8.9989 3.8884 2.7826 2.8411 2.7607 4.5243 3.5631 3.3021 4.3304 3.2737 1.3588 5.5194 6.2607 6.4650 7.4455 11.5145 6.3304 4.9684 8.3873 1.5159 3.1947 2.0613 1.5965 1.6310 1.2025 3.1739 3.7391 2.8511 2.2052 5.4914 1.4176 1.4357 4.4593 2.5852 3.6836 1.1938 2.2817 11.4307 3.1087 1.1100 2.0821 2.9519 3.0193 2.9462 1.4709 1.7525 1.5917 1.3540 1.2293 1.2322 1.1886 1.2169 1.0737 1.0465 1.0896 1.1255 1.0571 1.0965 1.0803 1.0656 1.0526 1.5156 1.0627 8.4941 12.6054 12.6315 12.3272 1.0361 1.0356 1.0363 1.0342 1.0594 1.0630 1.0842 1.0994 1.1037 1.0991 1.0993 1.1004 1.1019 1.1010 1.1005 1.1017 1.0995 1.0776 0.0001 0.0008 0.0023 0.0061 0.0077 0.0102 0.0136 0.0077 0.0247 0.0666 0.0340 0.0633 0.0213 0.0662 0.0340 0.0434 0.0682 0.0401 0.2215 0.1973 0.4705 0.3885 0.1665 0.7039 0.3419 0.2657 0.3144 0.3212 0.6727 0.5990 0.5750 0.7720 0.5958 0.2637 1.2297 1.4770 1.7547 2.1262 3.3637 1.9248 1.6568 2.8203 0.5975 1.2681 0.9813 0.7873 0.8143 0.6465 1.7387 2.1597 1.6847 1.3148 3.3504 0.8883 0.9022 2.8109 1.7816 2.7434 0.9268 1.8114 9.1580 2.5954 0.9571 1.8234 2.6381 2.8188 2.8065 1.4426 1.7300 1.5732 1.3870 1.3681 1.3771 1.3398 1.4044 1.3057 1.2877 1.3551 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