Gaussian 09 GINC-KIMIK2097 CBGUSER 000151289 EM64L-G09RevD.01 30-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 286.22279999999984 0 1 AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29859.inp" -scrdir="/scratch/" chk=000151289.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 000151289 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 11 5 8 11 5 12 15 6 13 29 6 24 7 9 10 9 25 26 27 28 13 16 14 14 17 18 19 30 31 32 20 33 22 34 21 35 23 36 21 37 38 23 39 40 1.2291 1.4787 1.4755 1.3919 1.4581 1.3852 1.4579 1.3653 1.3789 1.0104 1.5028 1.099 1.3843 1.4974 1.4219 1.5446 1.0965 1.0948 1.095 1.0971 1.3992 1.4094 1.4816 1.4047 1.4094 1.3996 1.4057 1.0955 1.0958 1.0953 1.3994 1.0863 1.398 1.0877 1.3975 1.0851 1.3906 1.0869 1.3932 1.0867 1.0871 1.3872 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 5 5 8 5 5 12 6 6 13 2 2 2 3 3 6 4 4 5 6 6 9 2 2 2 9 9 25 7 7 7 8 8 27 7 7 13 1 1 2 3 3 14 4 4 10 11 11 12 3 3 3 30 30 31 10 10 20 12 12 22 13 13 21 14 14 23 16 16 21 18 18 20 17 17 23 19 19 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 11 12 15 15 13 29 29 3 6 24 6 24 24 5 7 7 9 10 10 9 25 26 25 26 26 8 27 28 27 28 28 13 16 16 2 14 14 14 17 17 10 18 18 12 19 19 30 31 32 31 32 32 20 33 33 22 34 34 21 35 35 23 36 36 21 37 37 20 38 38 23 39 39 22 40 40 114.982 123.1531 119.0302 120.1903 118.3158 121.2017 109.8049 125.53 124.6649 113.2601 105.2255 104.8364 117.9534 107.6262 107.04 126.4363 108.2566 125.2635 122.0455 107.5127 130.4217 109.7914 107.6849 110.7577 110.7284 109.9625 107.8767 110.7175 111.0199 108.1708 109.8958 109.216 107.7395 106.8962 134.3909 118.7127 124.3739 119.3453 116.277 120.9095 122.3449 116.7388 107.5257 129.9306 122.5437 120.4344 118.1694 121.3828 110.9161 111.3849 111.0288 106.7944 109.2443 107.3085 119.2732 120.7874 119.9395 122.0319 120.9679 116.9974 117.66 121.4118 120.9282 120.3133 121.3461 118.3403 120.7753 119.5208 119.7039 121.0348 119.409 119.5561 119.9963 119.9052 120.0984 119.5313 120.2123 120.2558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 12 12 12 15 15 15 5 5 15 15 5 5 5 12 12 12 13 13 29 29 6 6 29 29 2 2 3 3 24 24 4 4 5 5 6 6 6 10 10 10 6 6 9 9 2 2 2 25 25 25 26 26 26 7 7 16 16 7 7 13 13 1 1 2 2 3 3 17 17 3 3 14 14 4 4 10 10 11 11 12 12 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 36 16 16 37 37 17 17 39 39 2 2 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 12 12 12 12 15 15 15 15 15 15 6 6 6 6 13 13 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 3 6 24 3 6 24 9 25 26 9 25 26 1 14 1 14 2 6 24 2 6 24 14 17 14 17 30 31 32 30 31 32 5 7 5 7 10 18 10 18 4 7 4 7 4 7 9 10 9 10 8 27 28 8 27 28 13 16 13 16 7 27 28 7 27 28 7 27 28 4 18 4 18 20 33 20 33 12 19 12 19 11 19 11 19 22 34 22 34 21 35 21 35 23 36 23 36 21 37 21 37 23 39 23 39 20 38 20 38 22 40 22 40 18 38 18 38 19 40 19 40 175.3782 -54.3979 58.3247 -23.9216 106.3023 -140.9751 67.3295 -53.3047 -171.0417 -94.2211 145.1448 27.4078 -171.5291 7.7583 -11.5667 167.7207 28.0815 -95.403 143.4864 -158.0513 78.4642 -42.6464 -16.7897 164.198 169.523 -9.4893 131.2239 12.4174 -107.1111 -54.9737 -173.7802 66.6913 -178.2894 -0.6009 1.5663 179.2548 0.3223 -179.6761 -179.5349 0.4667 -160.4931 22.1956 -33.0653 149.6234 88.3466 -88.9647 179.1604 0.6337 -3.1172 178.3561 11.9412 134.2925 -107.695 -169.9045 -47.5532 70.4593 -0.4338 179.4029 -178.7934 1.0434 -40.682 -163.6871 78.3245 78.0935 -44.9116 -162.9 -162.7856 74.2093 -43.7791 0.074 -179.9274 -179.7929 0.2056 -179.994 0.0655 -0.1721 179.8874 -174.9769 3.7114 5.6978 -175.6138 -1.2259 -179.8714 177.8398 -0.8057 179.8759 -0.7565 0.8247 -179.8077 179.8886 -0.0524 -0.1096 179.9494 -178.386 1.3957 0.2893 -179.929 0.0515 -179.9504 179.9925 -0.0094 -0.3177 179.6441 -179.7091 0.2526 -0.0183 -179.9702 179.923 -0.0289 0.2533 179.9984 -179.5348 0.2103 0.0458 179.9976 -179.9524 -0.0005 -0.2395 -179.9845 179.7989 0.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13212 LenP2D= 42534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00569 0.00945 0.01003 0.01219 0.01260 0.01444 0.01688 0.01741 0.01822 0.01937 0.01969 0.01986 0.02016 0.02031 0.02035 0.02068 0.02073 0.02106 0.02120 0.02127 0.02138 0.02154 0.02184 0.02198 0.02210 0.02239 0.02384 0.03619 0.03981 0.04485 0.05371 0.05486 0.05910 0.06015 0.07103 0.07289 0.07516 0.08778 0.08978 0.09227 0.10861 0.12583 0.15468 0.15771 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16058 0.16179 0.17894 0.19702 0.21981 0.22133 0.22558 0.22629 0.23114 0.23600 0.23994 0.24427 0.24554 0.24686 0.24898 0.25080 0.26613 0.27587 0.30429 0.31500 0.31860 0.32230 0.33770 0.33825 0.34030 0.34105 0.34182 0.34199 0.34261 0.34275 0.34490 0.35100 0.35162 0.35188 0.35228 0.35256 0.35293 0.35335 0.35429 0.36460 0.37327 0.38679 0.39649 0.40018 0.41227 0.41425 0.43435 0.44254 0.45028 0.45350 0.45478 0.45747 0.45918 0.45950 0.46355 0.46756 0.47299 0.48201 0.49074 0.50611 0.82461 RFO step: Lambda=-4.85749199D-07. 1 2 0.00092044 0.00000075 0.00000242 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A76 A77 A78 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 D114 D115 D116 D117 D118 D119 D120 D121 2.40537 2.80907 2.80652 2.65329 2.77967 2.64689 2.76873 2.65231 2.65095 1.92236 2.88299 2.10069 2.63606 2.85866 2.74080 2.94575 2.09019 2.07978 2.09290 2.09265 2.72668 2.68393 2.81290 2.70464 2.69111 2.66735 2.67065 2.09056 2.08482 2.10240 2.66155 2.07075 2.66425 2.06763 2.66505 2.07089 2.66207 2.06941 2.69595 2.07043 2.07059 2.67621 2.07144 2.06797 1.97101 2.12090 2.05676 2.09605 2.06713 2.11635 1.89738 2.18742 2.19100 1.95768 1.85478 1.86509 2.02612 1.85580 1.89807 2.20184 1.91843 2.16082 2.14016 1.86366 2.27920 1.93354 1.88130 1.87995 1.92739 1.93272 1.90753 1.92042 1.94205 1.92731 1.90409 1.90422 1.86457 1.87130 2.33616 2.07573 2.11018 2.14738 2.02514 2.08174 2.12668 2.07421 1.87377 2.27444 2.13498 2.11315 2.07457 2.09472 1.93075 1.90721 1.97970 1.88445 1.87452 1.88430 2.07630 2.10437 2.10251 2.09687 2.10219 2.08399 2.05004 2.12452 2.10863 2.11145 2.04596 2.12563 2.11389 2.08996 2.07934 2.11542 2.08451 2.08325 2.11196 2.07827 2.09292 2.07690 2.10411 2.10215 3.07513 -0.97668 1.04792 -0.61298 1.61840 -2.64019 1.19004 -0.92050 -2.97691 -1.42674 2.74591 0.68949 -2.86140 0.31277 -0.29181 2.88236 0.60120 -1.53570 2.63401 -2.63101 1.51527 -0.59820 -0.30633 2.87153 2.92849 -0.17683 2.38442 0.31199 -1.79121 -0.84889 -2.92132 1.25866 -3.09568 -0.02185 0.17054 -3.03881 0.01751 -3.12317 3.03416 -0.10653 -2.79263 0.42565 -0.60243 2.61585 1.48831 -1.57661 3.14064 0.01690 -0.06679 3.09266 0.20105 2.31358 -1.90205 -2.96305 -0.85052 1.21704 -0.00586 3.13402 -3.12765 0.01223 -0.71776 -2.85290 1.39920 1.36527 -0.76987 -2.80095 -2.80256 1.34549 -0.68560 -0.00714 3.13364 3.13587 -0.00655 -3.13633 -0.00023 0.00340 3.13950 -3.08004 0.01985 0.02822 3.12810 -0.03107 -3.13048 3.07535 -0.02406 3.12247 -0.03658 0.01699 3.14113 -3.13728 0.00409 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0.00040 0.00029 0.00002 0.00021 0.00003 0.00006 -0.00024 -0.00021 -0.00038 -0.00015 -0.00002 0.00020 0.00158 0.00176 0.00092 0.00111 0.00064 0.00045 0.00003 -0.00016 -0.00049 -0.00020 0.00014 0.00043 0.00030 0.00007 0.00027 0.00004 -0.00018 -0.00043 0.00001 -0.00024 0.00018 0.00021 -0.00004 -0.00002 0.00002 -0.00001 -0.00027 -0.00029 -0.00010 -0.00030 0.00013 -0.00008 0.00015 0.00017 0.00041 0.00043 -0.00012 0.00008 -0.00015 0.00005 -0.00016 -0.00019 -0.00014 -0.00016 2.40512 2.80923 2.80629 2.65340 2.77929 2.64730 2.76878 2.65247 2.65117 1.92238 2.88312 2.10073 2.63598 2.85869 2.74085 2.94583 2.09025 2.07987 2.09295 2.09274 2.72687 2.68395 2.81315 2.70466 2.69097 2.66732 2.67052 2.09060 2.08485 2.10249 2.66156 2.07078 2.66442 2.06762 2.66510 2.07093 2.66232 2.06947 2.69604 2.07047 2.07061 2.67614 2.07149 2.06797 1.97095 2.12088 2.05706 2.09579 2.06743 2.11620 1.89729 2.18729 2.19089 1.95757 1.85463 1.86502 2.02656 1.85593 1.89779 2.20171 1.91847 2.16073 2.14009 1.86371 2.27920 1.93356 1.88169 1.87970 1.92741 1.93269 1.90738 1.92050 1.94215 1.92722 1.90423 1.90418 1.86437 1.87128 2.33625 2.07565 2.11043 2.14730 2.02494 2.08136 2.12686 2.07439 1.87373 2.27445 2.13500 2.11338 2.07442 2.09464 1.93056 1.90709 1.97989 1.88464 1.87444 1.88434 2.07633 2.10437 2.10248 2.09674 2.10210 2.08422 2.05007 2.12448 2.10864 2.11149 2.04598 2.12558 2.11392 2.08997 2.07929 2.11537 2.08457 2.08324 2.11203 2.07819 2.09293 2.07683 2.10406 2.10228 3.07417 -0.97726 1.04691 -0.61345 1.61830 -2.64071 1.18996 -0.92087 -2.97718 -1.42719 2.74517 0.68886 -2.86306 0.31176 -0.29307 2.88175 0.60333 -1.53363 2.63607 -2.63022 1.51600 -0.59748 -0.30854 2.86995 2.92763 -0.17707 2.38604 0.31357 -1.78971 -0.84864 -2.92110 1.25880 -3.09476 -0.02362 0.17417 -3.03787 0.01855 -3.12217 3.03247 -0.10824 -2.79426 0.42706 -0.60402 2.61730 1.48697 -1.57490 3.14159 0.01865 -0.06846 3.09179 0.20186 2.31469 -1.90118 -2.96325 -0.85042 1.21689 -0.00694 3.13327 -3.12784 0.01237 -0.71780 -2.85320 1.39909 1.36575 -0.76966 -2.80056 -2.80227 1.34551 -0.68539 -0.00710 3.13370 3.13563 -0.00676 -3.13671 -0.00038 0.00337 3.13970 -3.07846 0.02162 0.02914 3.12922 -0.03043 -3.13003 3.07538 -0.02421 3.12197 -0.03678 0.01713 3.14156 -3.13698 0.00416 0.00561 -3.13644 -3.08718 0.03684 0.01336 3.13737 0.00078 3.13974 -3.13556 0.00340 0.00099 3.13404 -3.12362 0.00944 -0.00126 3.14030 3.14078 -0.00085 0.00490 3.13998 -3.11831 0.01677 -0.00191 3.13971 -3.14088 0.00074 -0.01215 3.13595 3.13805 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000030 0.004170 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.339363e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 11 5 8 11 5 12 15 6 13 29 6 24 7 9 10 9 25 26 27 28 13 16 14 14 17 18 19 30 31 32 20 33 22 34 21 35 23 36 21 37 38 23 39 40 1.2729 1.4865 1.4851 1.4041 1.4709 1.4007 1.4651 1.4035 1.4028 1.0173 1.5256 1.1116 1.3949 1.5127 1.4504 1.5588 1.1061 1.1006 1.1075 1.1074 1.4429 1.4203 1.4885 1.4312 1.4241 1.4115 1.4132 1.1063 1.1032 1.1125 1.4084 1.0958 1.4099 1.0941 1.4103 1.0959 1.4087 1.0951 1.4266 1.0956 1.0957 1.4162 1.0962 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A76 A77 A78 5 5 8 5 5 12 6 6 13 2 2 2 3 3 6 4 4 5 6 6 9 2 2 2 9 9 25 7 7 7 8 8 27 7 7 13 1 1 2 3 3 14 4 4 10 11 11 12 3 3 3 30 30 31 10 10 20 12 12 22 13 13 21 14 14 23 16 16 21 18 18 20 17 17 23 19 19 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 11 12 15 15 13 29 29 3 6 24 6 24 24 5 7 7 9 10 10 9 25 26 25 26 26 8 27 28 27 28 28 13 16 16 2 14 14 14 17 17 10 18 18 12 19 19 30 31 32 31 32 32 20 33 33 22 34 34 21 35 35 23 36 36 21 37 37 20 38 38 23 39 39 22 40 40 112.9307 121.5189 117.8437 120.0947 118.438 121.2578 108.7116 125.33 125.5353 112.167 106.2712 106.8619 116.088 106.3295 108.7515 126.1561 109.9179 123.8058 122.6219 106.7801 130.5883 110.7839 107.7903 107.7134 110.4311 110.7365 109.2933 110.0321 111.2713 110.4264 109.0963 109.1039 106.8323 107.2173 133.8522 118.9304 120.9044 123.0357 116.0319 119.2748 121.8498 118.8436 107.3591 130.3157 122.3251 121.0743 118.8641 120.0184 110.6241 109.2751 113.4286 107.9712 107.4021 107.9626 118.9631 120.5713 120.4649 120.142 120.4466 119.4039 117.4587 121.7258 120.8155 120.9774 117.225 121.7899 121.1168 119.7457 119.1373 121.2049 119.4335 119.3615 121.0066 119.0762 119.9154 118.9978 120.5569 120.4443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D114 D115 D116 D117 D118 D119 D120 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 12 12 12 15 15 15 5 5 15 15 5 5 5 12 12 12 13 13 29 29 6 6 29 29 2 2 3 3 24 24 4 4 5 5 6 6 6 10 10 10 6 6 9 9 2 2 2 25 25 25 26 26 26 7 7 16 16 7 7 13 13 1 1 2 2 3 3 17 17 3 3 14 14 4 4 10 10 11 11 12 12 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 36 16 16 37 37 17 17 39 2 2 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 12 12 12 12 15 15 15 15 15 15 6 6 6 6 13 13 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 3 6 24 3 6 24 9 25 26 9 25 26 1 14 1 14 2 6 24 2 6 24 14 17 14 17 30 31 32 30 31 32 5 7 5 7 10 18 10 18 4 7 4 7 4 7 9 10 9 10 8 27 28 8 27 28 13 16 13 16 7 27 28 7 27 28 7 27 28 4 18 4 18 20 33 20 33 12 19 12 19 11 19 11 19 22 34 22 34 21 35 21 35 23 36 23 36 21 37 21 37 23 39 23 39 20 38 20 38 22 40 22 40 18 38 18 38 19 40 19 176.1918 -55.9596 60.0415 -35.1214 92.7272 -151.2716 68.1845 -52.7406 -170.5644 -81.746 157.3289 39.505 -163.9463 17.9202 -16.7196 165.1468 34.4465 -87.9893 150.9176 -150.7457 86.8185 -34.2745 -17.5512 164.5268 167.7901 -10.1318 136.6172 17.8758 -102.6287 -48.638 -167.3795 72.1161 -177.3696 -1.2517 9.7712 -174.1109 1.0035 -178.9444 173.8444 -6.1035 -160.0057 24.3878 -34.5165 149.8769 85.2737 -90.3328 179.9455 0.9684 -3.8266 177.1963 11.5193 132.5585 -108.9794 -169.7703 -48.7311 69.731 -0.3359 179.5661 -179.2014 0.7006 -41.1244 -163.459 80.1685 78.2243 -44.1103 -160.4828 -160.5747 77.0907 -39.2818 -0.4088 179.5441 179.6719 -0.3751 -179.6985 -0.0129 0.1946 179.8801 -176.473 1.1374 1.6166 179.2271 -1.7802 -179.3634 176.2046 -1.3785 178.9041 -2.0959 0.9735 179.9735 -179.7531 0.2344 0.3057 -179.7068 -176.8717 2.1356 0.7647 179.7719 0.0341 179.8817 -179.6518 0.1958 0.0554 179.5678 -178.955 0.5574 -0.0665 179.9435 179.9459 -0.0441 0.2722 179.8976 -178.6892 0.9362 -0.1022 179.8879 -179.9507 0.0394 -0.6867 179.6875 179.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319450 0.000000 4.094281 2.452586 0.000000 5.566130 3.673928 3.078540 0.000000 3.663869 1.478660 1.458057 2.561232 0.000000 4.355704 2.369000 2.537474 1.365308 1.502845 0.000000 4.379140 2.750468 3.789675 2.228135 2.564582 1.384318 0.000000 2.824832 1.475503 3.784745 4.155087 2.491267 2.804626 2.502870 0.000000 3.625165 2.471111 4.388850 3.657435 3.047501 2.521519 1.497357 1.544631 0.000000 5.643158 4.132601 4.751382 2.240746 3.721902 2.263364 1.421915 3.890282 2.650469 0.000000 1.229050 1.391946 2.868202 4.538141 2.524902 3.369042 3.704732 2.471425 3.317253 4.988795 0.000000 3.607498 2.812227 1.385174 3.973958 2.464936 3.416063 4.473007 4.276798 4.889946 5.438696 2.505293 0.000000 6.249930 4.543844 4.397169 1.378875 3.702245 2.245235 2.266275 4.681608 3.739029 1.399178 5.386662 5.170644 0.000000 2.343142 2.440999 2.427094 4.609133 2.863189 3.757484 4.448022 3.797040 4.472446 5.548857 1.481555 1.404675 5.612783 0.000000 5.533209 3.768147 1.457865 3.349163 2.503563 3.297503 4.670713 4.954644 5.495392 5.398176 4.311902 2.477173 4.722868 3.762174 0.000000 6.573400 5.322677 6.145627 3.565832 5.086134 3.659733 2.610020 4.836088 3.381437 1.409419 6.100076 6.760187 2.416394 6.747832 6.799512 0.000000 4.736977 4.220279 2.448312 4.813424 3.761006 4.564006 5.681185 5.683233 6.224145 6.474772 3.769593 1.409432 5.998955 2.396064 2.902047 7.773846 0.000000 7.573375 5.930508 5.550981 2.517457 5.024107 3.614656 3.610330 6.065339 5.035509 2.454277 6.718096 6.285453 1.399599 6.820735 5.656598 2.829756 6.924934 0.000000 2.753594 3.715190 3.717141 5.799812 4.261382 5.038277 5.607836 4.933351 5.533583 6.621510 2.477328 2.450600 6.707690 1.405660 4.922473 7.714743 2.771488 7.832348 0.000000 7.832430 6.535957 7.011952 4.126845 6.106667 4.613566 3.813344 6.171679 4.755927 2.423594 7.293322 7.641561 2.765910 7.774799 7.474984 1.399443 8.505896 2.429336 8.704386 0.000000 8.263068 6.786386 6.760989 3.724609 6.078901 4.593606 4.193607 6.682660 5.426928 2.801654 7.553809 7.437150 2.393325 7.803917 6.988092 2.427880 8.134675 1.397533 8.753978 1.393185 0.000000 4.957927 5.066071 3.729791 5.960743 4.908717 5.663725 6.627794 6.498300 7.025866 7.413201 4.264260 2.455780 7.031526 2.783809 4.297475 8.625275 1.397954 7.920240 2.399905 9.361354 9.047473 0.000000 4.142779 4.865646 4.224162 6.385335 5.110642 5.862046 6.596643 6.185190 6.730851 7.477505 3.763032 2.839024 7.344760 2.425447 5.137959 8.598060 2.411944 8.332006 1.390589 9.451362 9.331421 1.387164 0.000000 4.330763 2.055841 2.074655 3.031736 1.099009 2.105791 3.037229 2.665515 3.414159 4.160158 3.281342 3.276217 4.139007 3.745169 2.632257 5.484921 4.499541 5.417974 5.147741 6.496195 6.465999 5.717919 5.986742 0.000000 3.737825 2.088635 4.011491 4.347536 2.671014 3.078729 2.912746 1.096500 2.187949 4.218378 3.290884 4.763587 4.919096 4.510908 4.947045 5.171154 6.160718 6.272168 5.739266 6.459212 6.920494 7.109067 6.931385 2.376528 0.000000 2.459904 2.126212 4.568593 5.194165 3.427175 3.842020 3.430295 1.094815 2.176969 4.763986 2.600688 4.829308 5.665497 4.070600 5.820148 5.554034 6.209076 7.035160 4.992906 6.932483 7.563606 6.850965 6.335009 3.612210 1.771425 0.000000 4.499392 3.401909 5.327982 4.313830 3.916741 3.314436 2.148815 2.176275 1.095023 2.937863 4.313043 5.933857 4.172146 5.535397 6.327920 3.313007 7.280198 5.350404 6.591495 4.688789 5.536668 8.112166 7.812130 4.055901 2.435368 2.606030 0.000000 3.299709 2.864292 4.820179 4.185030 3.657384 3.135663 2.114302 2.169100 1.097095 3.021461 3.257514 5.034044 4.158866 4.385099 6.055501 3.536747 6.298777 5.376736 5.221243 4.890533 5.654378 6.908592 6.443538 4.237860 3.068776 2.405999 1.770527 0.000000 6.088601 4.183527 2.937649 1.010355 2.871344 2.118528 3.203067 4.881275 4.578941 3.213759 4.967542 3.868267 2.122945 4.774261 2.800477 4.479518 4.472242 2.862165 5.935309 4.863734 4.217855 5.691682 6.326163 3.265547 5.006602 5.922117 5.266096 5.104747 0.000000 5.905596 4.359073 2.113254 4.443942 3.298561 4.309673 5.658421 5.609186 6.345620 6.464888 4.735824 2.765212 5.818263 4.046991 1.095508 7.870782 2.882418 6.734839 5.061443 8.569018 8.076005 4.185614 5.119189 3.306071 5.556458 6.368831 7.184209 6.887126 3.873210 0.000000 5.994825 3.951049 2.119233 3.229727 2.574514 3.224578 4.542947 4.887728 5.401309 5.217916 4.790585 3.388099 4.544512 4.534719 1.095795 6.592453 3.982500 5.456733 5.801411 7.247711 6.764573 5.376592 6.150795 2.291213 4.660108 5.829763 6.087547 6.127113 2.720575 1.759152 0.000000 6.131289 4.460051 2.114475 3.190300 3.151081 3.538506 4.907761 5.639058 5.937239 5.383422 4.912185 2.843856 4.484116 4.195786 1.095291 6.737815 2.916797 5.207532 5.225128 7.236441 6.583094 4.262729 5.252769 3.458898 5.726783 6.544349 6.788667 6.417764 2.408865 1.786271 1.764822 0.000000 6.499843 5.490581 6.699754 4.416447 5.525833 4.229851 2.961284 4.760851 3.233863 2.175706 6.215314 7.248530 3.409388 7.044370 7.493168 1.086255 8.348511 3.915907 7.956191 2.157721 3.408564 9.130399 8.952754 5.899240 5.131666 5.303692 2.924463 3.251860 5.382886 8.532478 7.290600 7.539215 0.000000 5.721327 4.898272 2.720641 4.868594 4.145481 4.868789 6.110616 6.338338 6.833986 6.777443 4.674481 2.178836 6.095670 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4.309667 1.112541 6.860967 3.032859 5.336174 5.355387 7.375237 6.722786 4.401793 5.407801 3.371446 5.679322 6.549592 6.834800 6.580135 2.452939 1.788234 1.792186 0.000000 6.241194 5.547380 6.733171 4.484090 5.561007 4.257925 2.984180 4.800597 3.260112 2.191134 6.081512 7.208697 3.467943 6.905788 7.614455 1.095793 8.325684 3.980893 7.768964 2.179318 3.462343 9.045238 8.801174 5.968079 5.169152 5.368415 2.970933 3.284386 5.460699 8.654397 7.502235 7.656385 0.000000 5.856818 4.926991 2.729078 4.804059 4.166067 4.844701 6.102803 6.363791 6.861705 6.763173 4.727869 2.191865 6.049055 3.456868 2.595899 8.099798 1.094143 6.844387 3.919453 8.699412 8.148426 2.167848 3.443785 4.742599 6.707383 6.985053 7.878342 7.100626 4.177267 2.356258 3.689734 2.454248 8.787671 0.000000 8.075499 6.594548 5.766527 2.898656 5.507923 4.217284 4.521788 6.891886 6.012754 3.498902 7.171747 6.381807 2.195462 7.034601 5.769901 3.981005 6.808610 1.095867 7.949955 3.466995 2.184778 7.756027 8.287020 5.881227 7.048782 7.905091 6.406579 6.421922 2.878820 6.786452 5.807077 5.084252 5.076713 6.645963 0.000000 2.500009 4.043830 4.589597 6.301026 4.867368 5.446794 5.744486 5.029397 5.487822 6.743025 2.653703 3.437386 7.031143 2.147674 5.898161 7.690489 3.919863 8.159259 1.095084 8.721103 8.928660 3.441841 2.192949 5.803431 5.971526 4.875837 6.516236 4.990746 6.514370 6.028638 6.660866 6.351499 7.797104 5.013959 8.592946 0.000000 8.381357 7.541746 8.123985 5.276825 7.189444 5.691651 4.787555 7.044365 5.557193 3.432449 8.054652 8.615702 3.895856 8.570548 8.734267 2.171478 9.487870 3.452503 9.372091 1.095627 2.181238 10.213606 10.164981 7.591875 7.332529 7.743769 5.368422 5.619421 6.030071 9.823828 8.643835 8.469240 2.507618 9.759747 4.357268 9.537608 0.000000 9.118863 7.945467 7.749371 4.699350 7.169331 5.676562 5.347428 7.851936 6.590621 3.929032 8.483870 8.288091 3.409938 8.621163 8.009033 3.451699 8.871960 2.169841 9.445383 2.183752 1.095710 9.676874 9.948905 7.558896 8.066627 8.748096 6.683553 6.822814 5.076090 9.073118 7.976537 7.457001 4.354289 8.887151 2.510151 9.867108 2.497347 0.000000 6.173412 6.172727 4.630695 6.618709 5.905344 6.524432 7.535423 7.616445 8.071713 8.196043 5.405745 3.443417 7.662286 3.918916 4.964841 9.392833 2.165952 8.410419 3.429605 10.004153 9.561578 1.096159 2.180723 6.688481 8.215190 7.976373 9.168558 7.986132 6.150665 4.642349 6.059231 4.891500 9.967470 2.479770 8.279017 4.356750 10.980646 10.266244 0.000000 4.936750 5.880203 5.349149 7.244757 6.203856 6.788049 7.422059 7.137043 7.559256 8.211437 4.676914 3.948851 8.092255 3.448059 6.251833 9.239906 3.450211 8.994784 2.179326 10.030488 9.919036 2.184873 1.094324 7.133823 7.966437 7.186184 8.649780 7.169671 7.117857 6.111471 7.253698 6.436964 9.567975 4.343759 9.146325 2.542023 10.897898 10.716941 2.517370 0.000000 0.4594619 0.1831846 0.1617336 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13227 LenP2D= 42507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -972.021762586204 -971.875446161671 0.146316424534 -972.266520955047 -0.391074793376 -972.327623775747 -0.061102820699 -972.415971689706 -0.088347913959 -972.424606851349 -0.008635161643 -972.425801268741 -0.001194417392 -972.425988137500 -0.000186868760 -972.426005470321 -0.000017332821 -972.425847529252 0.000157941070 -972.425848055809 -0.000000526557 -972.425848482445 -0.000000426636 -972.425849012617 -0.000000530172 -972.425849060185 -0.000000047568 -972.425849065287 -0.000000005102 -972.425849065734 -0.000000000447 -972.425849065768 -0.000000000034 -972.425849065756 0.000000000012 -972.425849066 18 9.689107607970e+02 -6.007430215266e+03 2.193866847202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94848880e-01 -1.65294936e+00 1.42997626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005309086 0.058869230 -0.021270862 -0.011743906 0.008739711 -0.000086135 0.006138158 0.004815808 0.005502405 -0.002534583 -0.033355958 0.009071703 0.001329663 0.013541963 0.003667428 -0.004418353 0.009442684 -0.003999642 -0.012162742 0.018722711 0.004889514 0.004190099 -0.003901686 0.000678257 0.000335660 -0.000920104 -0.002795337 0.010645145 0.019854829 -0.008703824 0.004884122 -0.045297393 0.012650024 -0.006460932 -0.011407036 -0.005322365 0.007775843 -0.025757316 0.001260454 0.003676952 0.013710654 -0.001476629 0.001214760 0.003327250 -0.000744906 0.003109890 0.006879160 -0.002295570 -0.000435024 -0.018148663 0.007821852 -0.000795475 -0.006404153 0.001563577 0.000264958 0.002568437 -0.001405914 0.002769749 0.020777014 -0.005048864 0.002711003 -0.021095458 0.002563328 0.001213309 -0.009551348 0.006643248 -0.011091788 0.004597330 -0.013818706 -0.000126556 -0.002177587 0.011330180 0.003341911 0.000330740 0.006905682 -0.007020292 0.000070584 -0.002302582 0.004955089 0.005990244 0.001609303 -0.001434803 0.005772850 -0.006115826 -0.002526252 -0.005814906 0.000641304 -0.006485229 -0.003434077 0.001235758 0.003784502 0.004898362 0.002391707 0.000796776 -0.010968034 -0.002299685 0.000250563 0.006473699 -0.001471671 0.002609199 -0.003526197 0.004093221 -0.000365136 -0.007404434 0.001398062 0.004509463 0.007681157 0.002281791 0.004953586 0.001970174 -0.002779475 0.004120188 -0.004181624 -0.001190024 -0.002503277 -0.006122829 -0.000248707 -0.004167157 0.000434214 -0.004822074 0.058869230 0.010500256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.443053017516 -972.443118648413 -0.000065630897 -972.443114679646 0.000003968767 -972.442956925111 0.000157754535 -972.442957284282 -0.000000359171 -972.442957555890 -0.000000271607 -972.442957942122 -0.000000386232 -972.442958056877 -0.000000114755 -972.442958061522 -0.000000004645 -972.442958061759 -0.000000000236 -972.442958061816 -0.000000000058 -972.442958061795 0.000000000022 -972.442958062 12 9.675959771944e+02 -5.981814703874e+03 2.181892926083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724765 -14.047549 -14.040405 -14.031403 -10.003089 -9.994297 -9.959228 -9.952091 -9.939966 -9.938655 -9.934905 -9.912379 -9.912099 -9.907748 -9.907065 -9.904673 -9.904506 -9.903898 -9.902954 -9.901413 -9.901007 -9.899079 -9.897066 -0.943898 -0.909887 -0.893775 -0.848582 -0.776573 -0.763315 -0.733681 -0.706315 -0.701752 -0.679605 -0.674900 -0.666146 -0.642393 -0.612912 -0.604225 -0.566249 -0.556389 -0.542513 -0.533328 -0.516047 -0.501836 -0.488481 -0.474901 -0.465442 -0.450865 -0.433599 -0.429210 -0.421956 -0.410875 -0.401387 -0.398021 -0.395692 -0.393193 -0.386008 -0.382070 -0.372763 -0.370217 -0.365995 -0.360939 -0.347500 -0.341077 -0.337049 -0.320355 -0.317823 -0.315887 -0.310607 -0.302121 -0.294635 -0.293274 -0.264640 -0.243195 -0.225790 -0.211862 -0.201487 -0.196685 -0.179985 -0.178176 -0.068713 -0.046463 -0.027861 -0.013195 0.015949 0.017012 0.027640 0.060228 0.075890 0.079199 0.088044 0.099491 0.106404 0.109540 0.114369 0.117078 0.119233 0.125490 0.133808 0.134245 0.137127 0.142719 0.146412 0.150313 0.156354 0.160396 0.163723 0.173665 0.178743 0.188686 0.192650 0.203151 0.204776 0.208506 0.212295 0.213532 0.222011 0.231630 0.236686 0.245116 0.252670 0.257918 0.261315 0.269136 0.278298 0.280997 0.285833 0.287268 0.291607 0.293019 0.297053 0.309347 0.312962 0.324246 0.329447 0.334244 0.337863 0.341992 0.349828 0.354012 0.356755 0.359336 0.362966 0.364942 0.369584 0.371203 0.376679 0.388228 0.393173 0.394236 0.401202 0.404707 0.406188 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.51605 0.26247 0.51625 0.25943 0.51556 0.25312 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282997 -0.150788 -0.182236 -0.486068 -0.239966 0.205346 0.155102 -0.434452 -0.514135 0.160403 0.159193 0.309422 0.210799 0.106460 -0.661800 -0.414685 -0.378232 -0.366052 -0.324965 -0.251916 -0.219885 -0.220836 -0.267711 0.240505 0.223411 0.269650 0.220591 0.257127 0.308419 0.253322 0.236762 0.208507 0.234782 0.236147 0.230001 0.272824 0.220830 0.221484 0.224319 0.231314 0.00000 4.32767642e-01 -1.69345194e+00 1.44433466e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1000 -4.3043 3.6711 5.7632 -137.4721 -124.9162 -128.2974 12.1288 -2.4330 -1.3887 -7.2435 5.3124 1.9312 12.1288 -2.4330 -1.3887 6.8871 -38.6106 18.2351 30.4012 -33.3851 -48.9306 -21.9225 -1.2687 23.7471 -5.0619 -6462.2088 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AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000151289 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30430.inp" -scrdir="/scratch/" chk=000151289-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 000151289 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000334 0.000083 0.019192 0.006602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.297785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.8828627886 264 620 264 80 80 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 40 40 40 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 0 286.22279999999984 AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329674 0.000000 4.157301 2.454243 0.000000 5.481273 3.746134 3.092821 0.000000 3.673596 1.486493 1.470936 2.612288 0.000000 4.250011 2.409972 2.542600 1.403541 1.525612 0.000000 4.187040 2.784893 3.798914 2.291238 2.577102 1.394940 0.000000 2.782212 1.485148 3.782824 4.216765 2.477016 2.825948 2.516708 0.000000 3.434274 2.505712 4.407873 3.735737 3.060449 2.551352 1.512736 1.558826 0.000000 5.439938 4.194059 4.779616 2.292965 3.760379 2.284210 1.450371 3.933816 2.692007 0.000000 1.272865 1.404059 2.885208 4.466856 2.522549 3.279616 3.577435 2.474856 3.225494 4.863497 0.000000 3.712922 2.843894 1.400676 3.900037 2.488323 3.364340 4.427091 4.305686 4.889727 5.384022 2.542311 0.000000 6.105536 4.625196 4.428505 1.402821 3.759687 2.280595 2.329036 4.751579 3.817683 1.442895 5.289005 5.100979 0.000000 2.429340 2.453881 2.443542 4.494679 2.864162 3.651702 4.322844 3.804841 4.402254 5.407598 1.488519 1.431231 5.475795 0.000000 5.596728 3.754992 1.465150 3.467826 2.522481 3.377028 4.750149 4.938362 5.546795 5.523886 4.329899 2.497656 4.868674 3.790511 0.000000 6.336258 5.388752 6.184289 3.627850 5.130764 3.690148 2.641019 4.883779 3.420846 1.420273 5.968990 6.712808 2.466133 6.603317 6.939619 0.000000 4.884195 4.266677 2.468813 4.732146 3.794836 4.527326 5.655815 5.729167 6.247995 6.431470 3.832388 1.424075 5.923432 2.458238 2.920818 7.738384 0.000000 7.422560 6.024191 5.604064 2.553910 5.100654 3.665928 3.680705 6.146037 5.121045 2.500471 6.622954 6.220836 1.411499 6.681757 5.844517 2.885158 6.845203 0.000000 2.869824 3.743424 3.735029 5.653320 4.270044 4.922642 5.465581 4.961373 5.459347 6.438904 2.498790 2.463633 6.521192 1.413246 4.953168 7.516727 2.825505 7.624720 0.000000 7.596789 6.609557 7.058317 4.182132 6.161782 4.649308 3.852827 6.227110 4.804371 2.436838 7.160707 7.584856 2.800466 7.618624 7.642204 1.408431 8.453506 2.471634 8.479293 0.000000 8.068166 6.875293 6.814315 3.768908 6.149272 4.639555 4.253402 6.757208 5.500961 2.833533 7.439233 7.374155 2.411848 7.651916 7.174927 2.468952 8.063115 1.410284 8.526272 1.426633 0.000000 5.098679 5.103683 3.747844 5.843035 4.933931 5.596538 6.561274 6.538487 7.018904 7.313735 4.309733 2.456025 6.899965 2.822773 4.326427 8.524448 1.409861 7.770185 2.433988 9.233107 8.897370 0.000000 4.276916 4.908898 4.254834 6.248875 5.138970 5.772793 6.490715 6.230151 6.693076 7.325481 3.803160 2.854539 7.172517 2.455830 5.183046 8.431733 2.459750 8.131308 1.408708 9.250617 9.116048 1.416188 0.000000 4.417984 2.098579 2.078189 3.089563 1.111638 2.157219 3.088110 2.692556 3.467937 4.228169 3.356215 3.323496 4.213923 3.805843 2.585108 5.559354 4.536266 5.509353 5.217558 6.576975 6.556193 5.763155 6.059432 0.000000 3.771396 2.105442 4.005825 4.397746 2.647343 3.096156 2.925732 1.106084 2.203889 4.257001 3.347895 4.807121 4.980558 4.557043 4.905024 5.214514 6.211230 6.346135 5.809943 6.510151 6.989417 7.165821 7.009566 2.385164 0.000000 2.411983 2.100369 4.544137 5.256340 3.400162 3.861278 3.452962 1.100575 2.203655 4.821187 2.600280 4.843236 5.744171 4.072220 5.770324 5.621947 6.242618 7.125242 5.024239 7.007183 7.653382 6.882973 6.377959 3.627309 1.799752 0.000000 4.334104 3.435510 5.344857 4.394731 3.922504 3.346054 2.174985 2.187724 1.107512 2.991290 4.250306 5.942427 4.260147 5.486090 6.369288 3.368774 7.309824 5.447533 6.541070 4.752992 5.626007 8.117041 7.793076 4.094462 2.436267 2.648275 0.000000 3.035442 2.919011 4.881870 4.309659 3.711523 3.206136 2.164245 2.187728 1.107383 3.095150 3.149366 5.066402 4.278500 4.320670 6.157808 3.596798 6.365648 5.500602 5.139819 4.961695 5.760015 6.932886 6.413779 4.321156 3.088327 2.414009 1.778528 0.000000 5.996929 4.234771 2.931728 1.017268 2.924769 2.157797 3.265033 4.938981 4.653138 3.275259 4.874740 3.738287 2.159062 4.617010 2.943219 4.554826 4.312164 2.919626 5.730500 4.939253 4.283665 5.491135 6.114992 3.343819 5.072895 5.968903 5.356324 5.209766 0.000000 5.977919 4.349023 2.124231 4.558053 3.349793 4.398589 5.744842 5.620198 6.407810 6.591148 4.751949 2.744442 5.958858 4.049066 1.106275 8.009931 2.818084 6.913951 5.047118 8.732183 8.256044 4.129644 5.095599 3.353173 5.579192 6.329802 7.252283 6.970860 3.997473 0.000000 5.982418 3.875611 2.104986 3.511837 2.567780 3.384133 4.686167 4.810378 5.454379 5.459130 4.752618 3.389034 4.856494 4.521997 1.103239 6.849377 3.997418 5.841758 5.795618 7.565362 7.135307 5.396014 6.172213 2.167060 4.536902 5.701829 6.126741 6.227695 3.101129 1.787208 0.000000 6.266928 4.506301 2.163477 3.244119 3.177096 3.593438 4.982908 5.653667 6.010821 5.486247 4.997467 2.943562 4.577729 4.309667 1.112540 6.860968 3.032859 5.336175 5.355387 7.375237 6.722786 4.401793 5.407800 3.371445 5.679323 6.549593 6.834800 6.580135 2.452939 1.788234 1.792186 0.000000 6.241194 5.547380 6.733170 4.484090 5.561007 4.257924 2.984180 4.800597 3.260112 2.191133 6.081512 7.208697 3.467943 6.905788 7.614456 1.095792 8.325684 3.980893 7.768964 2.179318 3.462342 9.045237 8.801174 5.968079 5.169152 5.368415 2.970933 3.284386 5.460699 8.654397 7.502234 7.656385 0.000000 5.856818 4.926992 2.729079 4.804059 4.166067 4.844702 6.102803 6.363791 6.861706 6.763174 4.727869 2.191865 6.049056 3.456868 2.595899 8.099799 1.094143 6.844388 3.919453 8.699412 8.148426 2.167848 3.443785 4.742599 6.707383 6.985054 7.878343 7.100626 4.177267 2.356258 3.689734 2.454248 8.787672 0.000000 8.075499 6.594549 5.766527 2.898656 5.507924 4.217284 4.521789 6.891885 6.012754 3.498902 7.171748 6.381808 2.195461 7.034601 5.769901 3.981005 6.808611 1.095867 7.949955 3.466995 2.184777 7.756028 8.287020 5.881227 7.048783 7.905091 6.406579 6.421921 2.878820 6.786453 5.807076 5.084252 5.076713 6.645964 0.000000 2.500010 4.043830 4.589597 6.301026 4.867368 5.446795 5.744486 5.029398 5.487823 6.743026 2.653703 3.437386 7.031144 2.147674 5.898161 7.690489 3.919863 8.159259 1.095084 8.721104 8.928660 3.441840 2.192948 5.803431 5.971526 4.875838 6.516237 4.990747 6.514370 6.028638 6.660867 6.351499 7.797104 5.013959 8.592947 0.000000 8.381357 7.541747 8.123985 5.276826 7.189444 5.691651 4.787555 7.044365 5.557193 3.432449 8.054652 8.615702 3.895855 8.570548 8.734267 2.171478 9.487870 3.452502 9.372091 1.095627 2.181238 10.213606 10.164981 7.591875 7.332529 7.743769 5.368423 5.619421 6.030071 9.823828 8.643835 8.469241 2.507618 9.759747 4.357267 9.537609 0.000000 9.118864 7.945468 7.749371 4.699351 7.169332 5.676561 5.347428 7.851935 6.590621 3.929032 8.483871 8.288091 3.409937 8.621163 8.009033 3.451699 8.871961 2.169841 9.445383 2.183752 1.095711 9.676874 9.948905 7.558896 8.066628 8.748097 6.683553 6.822813 5.076091 9.073118 7.976537 7.457001 4.354289 8.887152 2.510151 9.867109 2.497346 0.000000 6.173412 6.172728 4.630695 6.618709 5.905344 6.524433 7.535423 7.616445 8.071713 8.196043 5.405745 3.443417 7.662286 3.918917 4.964840 9.392834 2.165952 8.410420 3.429605 10.004153 9.561578 1.096160 2.180723 6.688480 8.215191 7.976374 9.168559 7.986132 6.150666 4.642349 6.059231 4.891500 9.967470 2.479769 8.279017 4.356750 10.980647 10.266244 0.000000 4.936750 5.880203 5.349150 7.244757 6.203855 6.788049 7.422059 7.137043 7.559256 8.211437 4.676913 3.948850 8.092255 3.448059 6.251833 9.239906 3.450211 8.994784 2.179326 10.030487 9.919036 2.184873 1.094324 7.133822 7.966437 7.186184 8.649780 7.169671 7.117857 6.111471 7.253698 6.436964 9.567975 4.343759 9.146326 2.542022 10.897898 10.716941 2.517371 0.000000 C19H17N3O 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 0 286.22279999999984 AuxInfo=1/0/N:15,20,23,21,22,16,19,18,17,9,8,10,7,14,13,12,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:40O1NNNCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4s5;s6;s2;s7s8;s7;s1s2;s3;s4s10;s11s12;s3;s10;s12;s13;s14;s16;s18s20;s17;s19s22;s5;s8;s8;s9;s9;s4;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4594619 0.1831846 0.1617336 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= 14878 NPrTT= 76779 LenC2= 13227 LenP2D= 42507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -972.064325539984 -971.857796221771 0.206529318213 -972.282427173705 -0.424630951935 -972.339918812300 -0.057491638594 -972.428867248191 -0.088948435891 -972.441360765539 -0.012493517348 -972.442767329564 -0.001406564025 -972.442995897003 -0.000228567439 -972.443022803315 -0.000026906312 -972.442986116249 0.000036687066 -972.442986092931 0.000000023318 -972.442986910987 -0.000000818056 -972.442987172776 -0.000000261789 -972.442987229446 -0.000000056670 -972.442987236479 -0.000000007032 -972.442987236829 -0.000000000351 -972.442987236882 -0.000000000053 -972.442987236851 0.000000000031 -972.442987237 18 9.675958011937e+02 -5.981814549224e+03 2.181892898004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134253. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.27D+02 8.57D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.42D+02 1.52D+00. 120 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.95D-01 5.19D-02. 120 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.76D-04 1.16D-03. 92 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.87D-08 2.16D-05. 12 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.89D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.80D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.199 10.112 230.753 5.334 -8.455 170.965 458.190 29.590 496.234 7.795 -52.528 350.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3340.300S 2017-08-30T13:41:09.000+02:00 -18.72477 -14.04755 -14.04040 -14.03141 -10.00309 -9.99430 -9.95923 -9.95209 -9.93997 -9.93865 -9.93490 -9.91238 -9.91210 -9.90775 -9.90706 -9.90467 -9.90451 -9.90390 -9.90296 -9.90141 -9.90100 -9.89908 -9.89707 -0.94390 -0.90989 -0.89378 -0.84858 -0.77658 -0.76331 -0.73368 -0.70632 -0.70175 -0.67961 -0.67490 -0.66615 -0.64239 -0.61291 -0.60423 -0.56625 -0.55639 -0.54251 -0.53333 -0.51605 -0.50184 -0.48848 -0.47490 -0.46544 -0.45086 -0.43360 -0.42921 -0.42196 -0.41087 -0.40139 -0.39802 -0.39569 -0.39319 -0.38601 -0.38207 -0.37276 -0.37022 -0.36599 -0.36094 -0.34750 -0.34108 -0.33705 -0.32035 -0.31782 -0.31589 -0.31061 -0.30212 -0.29463 -0.29327 -0.26464 -0.24319 -0.22579 -0.21186 -0.20149 -0.19669 -0.17998 -0.17817 -0.06871 -0.04646 -0.02786 -0.01319 0.01595 0.01701 0.02764 0.06022 0.07589 0.07920 0.08805 0.09949 0.10640 0.10954 0.11437 0.11708 0.11923 0.12549 0.13381 0.13425 0.13713 0.14272 0.14641 0.15032 0.15635 0.16039 0.16372 0.17366 0.17875 0.18870 0.19265 0.20316 0.20478 0.20851 0.21230 0.21353 0.22201 0.23163 0.23669 0.24511 0.25268 0.25792 0.26131 0.26914 0.27830 0.28099 0.28583 0.28727 0.29161 0.29302 0.29706 0.30934 0.31296 0.32425 0.32944 0.33425 0.33786 0.34199 0.34983 0.35402 0.35676 0.35934 0.36297 0.36493 0.36958 0.37120 0.37668 0.38823 0.39316 0.39422 0.40120 0.40470 0.40618 0.40997 0.41416 0.42324 0.42416 0.43238 0.43519 0.44612 0.44963 0.46254 0.46810 0.47997 0.49004 0.49278 0.50058 0.50621 0.51593 0.52509 0.53875 0.54595 0.56287 0.57675 0.58931 0.59689 0.60080 0.60289 0.61068 0.62055 0.62441 0.63260 0.63711 0.65456 0.67428 0.69393 0.69796 0.70823 0.71929 0.73590 0.76097 0.78948 0.80646 0.81928 0.82270 0.84257 0.86696 0.87169 0.88142 0.89784 0.91411 0.91828 0.92944 0.94385 0.94814 0.96033 0.98014 0.98496 0.98629 0.99401 0.99810 1.02299 1.02673 1.06390 1.07167 1.09054 1.09331 1.10575 1.11947 1.13189 1.14828 1.16715 1.16993 1.17859 1.18319 1.19708 1.19908 1.21464 1.24009 1.27376 1.29086 1.30257 1.30765 1.37649 1.43709 1.46402 1.47698 1.51047 1.54982 1.59083 1.74647 22.28081 22.35369 22.49769 22.51592 22.53149 22.55658 22.58003 22.58468 22.58952 22.61505 22.62210 22.66989 22.67610 22.68591 22.69807 22.70568 22.76713 22.78485 22.82480 31.51799 31.53845 31.55582 41.58799 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282974 -0.150888 -0.182427 -0.486081 -0.239709 0.205269 0.155118 -0.434419 -0.514078 0.160409 0.159192 0.309592 0.210793 0.106384 -0.661805 -0.414665 -0.378304 -0.366043 -0.324948 -0.251912 -0.219892 -0.220846 -0.267695 0.240464 0.223407 0.269641 0.220584 0.257109 0.308414 0.253330 0.236760 0.208508 0.234776 0.236175 0.229994 0.272822 0.220823 0.221482 0.224326 0.231312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.282974 -0.150888 -0.182427 -0.177667 0.000755 0.205269 0.155118 0.058630 -0.036385 0.160409 0.159192 0.309592 0.210793 0.106384 0.036793 -0.179889 -0.142129 -0.136049 -0.052125 -0.031089 0.001590 0.003481 -0.036383 0.00000 3.68624445e-01 -1.73222331e+00 1.41588309e+00 2.78199220e+02 1.01123536e+01 2.30753337e+02 5.33355510e+00 -8.45531958e+00 1.70965102e+02 -6.7646 -0.0010 -0.0008 -0.0006 4.1779 9.5978 23.1514 52.0124 69.6083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0685 51.9974 69.5957 77.0490 97.8330 128.0899 165.0731 174.6325 193.2874 225.6455 260.9265 270.7193 296.8298 298.9625 314.7626 352.9014 366.6560 391.8508 423.8062 427.3541 452.9093 480.2561 488.0084 502.5318 521.1267 529.9216 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