Gaussian 09 GINC-KIMIK2020 CBGUSER 000240631 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15042.inp" -scrdir="/scratch/" chk=000240631.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240631 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 16 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 32 15 6 14 26 7 8 11 13 7 9 12 16 17 10 18 19 10 20 21 22 23 14 24 25 15 27 28 29 30 31 1.2214 1.3794 0.9956 1.2064 1.4856 1.4031 1.0226 1.5441 1.5498 1.5461 1.5387 1.5408 1.5521 1.5568 1.1043 1.1095 1.5326 1.1074 1.1062 1.534 1.1059 1.1059 1.109 1.1075 1.5094 1.1106 1.1129 1.4978 1.1124 1.112 1.0955 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 14 7 7 7 8 8 11 4 4 4 7 7 9 5 5 5 6 6 16 5 5 5 10 10 18 6 6 6 10 10 20 8 8 8 9 9 22 5 5 5 14 14 24 6 6 6 15 15 27 5 5 5 29 29 30 1 1 4 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 32 14 26 26 8 11 13 11 13 13 7 9 12 9 12 12 6 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 27 28 27 28 28 29 30 31 30 31 31 4 11 11 3 12 12 112.4278 123.1613 117.9262 117.3921 109.3414 108.8593 109.6337 111.3918 108.7982 108.7976 109.0285 110.1816 108.3705 109.8391 110.6784 108.7265 109.5697 110.5023 110.764 110.3256 110.3697 105.247 113.3022 108.962 109.8131 109.3579 109.5154 105.5998 111.1958 110.5585 109.4827 109.4794 109.8309 106.1676 112.4693 109.9002 109.5603 109.8085 109.4336 105.4267 116.2123 110.3745 110.0552 108.1727 106.8628 104.4628 113.095 110.3815 109.0545 108.3567 109.8213 105.8804 111.6167 111.7994 111.7137 107.2522 107.2387 106.9373 118.0826 122.5586 119.3024 119.7572 110.842 129.3714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 14 14 14 26 26 26 6 6 26 26 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 9 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 6 6 27 27 28 28 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 3 12 7 9 12 7 9 12 1 11 1 11 6 16 17 6 16 17 6 16 17 10 18 19 10 18 19 10 18 19 14 24 25 14 24 25 14 24 25 29 30 31 29 30 31 29 30 31 5 16 17 5 16 17 5 16 17 10 20 21 10 20 21 10 20 21 15 27 28 15 27 28 15 27 28 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 1 4 1 4 1 4 2 3 2 3 2 3 -2.1977 179.5947 34.7653 -85.8483 155.3041 -159.684 79.7023 -39.1453 169.4126 -13.2476 3.79 -178.8702 -59.6897 62.0801 178.3143 62.2069 -176.0234 -59.7891 -178.8865 -57.1168 59.1175 54.2594 -67.7192 177.0652 -66.1002 171.9212 56.7056 173.9719 51.9933 -63.2224 -39.8041 -163.4238 81.7924 80.8389 -42.7807 -157.5646 -159.2328 77.1475 -37.6363 -178.0101 -57.8729 61.9288 62.4594 -177.4034 -57.6017 -59.0655 61.0718 -179.1265 -58.8507 179.2736 63.381 61.9729 -59.9029 -175.7954 -177.9618 60.1624 -55.7301 62.7905 -59.0416 -175.6656 -57.3352 -179.1672 64.2087 -178.5798 59.5881 -57.0359 -48.1185 73.4602 -170.6176 71.3894 -167.0319 -51.1097 -167.8818 -46.3031 69.6191 -50.5213 72.1434 -172.4624 71.236 -166.0993 -50.7051 -173.4917 -50.8269 64.5672 51.336 -71.3803 173.349 173.7938 51.0774 -64.1933 -70.0044 167.2792 52.0085 -167.2522 15.5325 -42.499 140.2858 69.4742 -107.7411 -78.1972 103.8157 159.0913 -18.8958 43.8737 -134.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7370 LenP2D= 25248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.42D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00255 0.00313 0.00512 0.00523 0.00751 0.00955 0.01029 0.01449 0.01969 0.02214 0.02560 0.03080 0.03889 0.03932 0.04201 0.04294 0.04375 0.04521 0.04653 0.04805 0.04908 0.05051 0.05245 0.05415 0.05446 0.05471 0.05511 0.06167 0.07012 0.07435 0.07815 0.07959 0.08063 0.08117 0.08173 0.08418 0.09365 0.09435 0.09898 0.10248 0.11479 0.12154 0.12832 0.14446 0.15460 0.15785 0.15899 0.15997 0.16006 0.16258 0.16934 0.19800 0.22411 0.24520 0.25284 0.25566 0.25673 0.26172 0.26927 0.27259 0.27602 0.27977 0.28546 0.28843 0.29809 0.30129 0.32261 0.32326 0.32398 0.32532 0.32667 0.32743 0.32862 0.32894 0.33009 0.33033 0.33095 0.33199 0.33245 0.34156 0.34193 0.34542 0.34920 0.40770 0.43975 0.46410 0.48533 0.84547 0.99496 RFO step: Lambda=-6.38289388D-07. 1 2 0.00087192 0.00000089 0.00000156 0.00000145 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 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 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 2.39829 2.64955 1.88324 2.36443 2.80651 2.62221 1.93957 2.93330 2.94607 2.94175 2.92309 2.92462 2.95351 2.95919 2.09267 2.08941 2.92176 2.09808 2.09348 2.91874 2.09287 2.09652 2.09112 2.09117 2.89991 2.08955 2.09502 2.86078 2.08826 2.08313 2.09120 2.09071 2.09100 1.90448 2.19830 2.06910 2.01088 1.89706 1.88896 1.92124 1.94590 1.90449 1.90618 1.89092 1.92227 1.90087 1.90870 1.95433 1.88686 1.92349 1.91536 1.92959 1.90162 1.91891 1.87405 1.97872 1.88623 1.90942 1.90462 1.91825 1.86275 1.94541 1.90796 1.89486 1.92195 1.91936 1.87265 1.94738 1.92106 1.91766 1.90801 1.91217 1.85528 2.05173 1.93872 1.91146 1.86781 1.83544 1.84548 1.98416 1.90023 1.89093 1.86572 1.92205 1.89918 1.93680 1.94097 1.93938 1.88125 1.88005 1.88282 2.11718 2.11752 2.04711 2.12846 1.96157 2.19312 -0.01412 3.11981 0.57745 -1.50953 2.70722 -2.67583 1.52037 -0.54607 3.02033 -0.17690 -0.01283 3.07313 -1.04614 1.04807 3.11206 1.06993 -3.11905 -1.05506 -3.13113 -1.03692 1.02707 0.96195 -1.15160 3.10972 -1.11881 3.05082 1.02896 3.05737 0.94382 -1.07805 -0.65645 -2.81552 1.43562 1.42912 -0.72996 -2.76199 -2.74805 1.37606 -0.65598 -3.09497 -1.00096 1.09677 1.10776 -3.08141 -0.98368 -1.02338 1.07064 -3.11482 -1.01662 -3.11911 1.11469 1.07887 -1.02362 -3.07300 -3.11332 1.06738 -0.98201 1.07288 -1.05592 -3.09357 -1.00327 -3.13207 1.11346 -3.13528 1.01911 -1.01854 -0.81545 1.26216 -2.95818 1.27543 -2.93014 -0.86729 -2.90401 -0.82640 1.23645 -0.90455 1.21692 -3.02895 1.19863 -2.96309 -0.92578 -3.04745 -0.92598 1.11134 0.91190 -1.21711 3.03948 3.03260 0.90359 -1.12301 -1.19050 2.96367 0.93707 -2.98376 0.21348 -0.78934 2.40790 1.16783 -1.91811 -1.54982 1.58377 2.63615 -0.51346 0.57571 -2.57389 -0.00016 0.00035 0.00001 -0.00015 -0.00008 0.00006 0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00023 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00004 -0.00001 -0.00003 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00010 -0.00007 0.00001 -0.00012 0.00011 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00039 0.00003 0.00005 -0.00007 0.00006 0.00012 0.00002 0.00004 0.00010 -0.00009 -0.00002 -0.00011 -0.00003 0.00007 0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 0.00003 0.00003 0.00002 0.00017 0.00009 -0.00001 0.00027 0.00001 -0.00001 0.00010 0.00010 0.00010 0.00007 0.00024 0.00004 -0.00031 -0.00001 0.00002 0.00010 -0.00017 0.00010 -0.00004 -0.00007 0.00002 -0.00003 -0.00006 0.00026 -0.00013 0.00007 0.00000 0.00001 -0.00015 -0.00006 0.00013 -0.00014 0.00003 -0.00004 0.00004 0.00001 0.00011 0.00002 -0.00006 -0.00003 -0.00001 0.00001 0.00006 -0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00011 0.00021 -0.00005 0.00009 -0.00006 -0.00014 -0.00007 0.00050 -0.00029 -0.00002 -0.00017 -0.00017 0.00014 -0.00002 -0.00001 -0.00017 0.00004 0.00007 0.00011 -0.00003 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0.00017 0.00005 -0.00003 0.00005 0.00009 -0.00074 -0.00001 0.00002 0.00010 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00006 0.00004 -0.00005 0.00008 0.00004 -0.00005 -0.00006 -0.00002 -0.00041 0.00018 0.00008 -0.00025 0.00001 0.00012 -0.00006 -0.00003 0.00007 -0.00010 -0.00018 0.00033 -0.00039 0.00019 0.00001 0.00005 -0.00010 0.00000 -0.00007 0.00012 0.00003 0.00003 0.00011 -0.00008 -0.00003 -0.00003 0.00004 -0.00002 -0.00005 0.00025 0.00005 -0.00007 -0.00013 -0.00004 0.00006 0.00000 0.00008 -0.00002 -0.00011 -0.00001 0.00004 -0.00014 0.00014 0.00012 0.00000 -0.00017 0.00009 0.00002 0.00016 -0.00008 -0.00034 0.00015 -0.00002 0.00004 0.00007 -0.00003 -0.00004 -0.00002 -0.00003 0.00023 -0.00022 0.00012 -0.00063 0.00051 0.00054 -0.00003 0.00031 -0.00001 -0.00003 0.00043 0.00011 0.00009 0.00041 0.00012 0.00027 -0.00002 0.00004 0.00012 0.00011 0.00007 0.00016 0.00015 -0.00001 0.00007 0.00006 -0.00007 -0.00004 0.00004 -0.00021 -0.00018 -0.00009 -0.00010 -0.00007 0.00001 0.00037 0.00030 0.00051 0.00044 0.00037 0.00058 0.00043 0.00036 0.00057 0.00018 0.00016 0.00020 0.00016 0.00014 0.00018 0.00022 0.00020 0.00024 -0.00033 -0.00034 -0.00046 0.00008 0.00006 -0.00006 0.00028 0.00027 0.00015 0.00018 0.00013 0.00002 0.00008 0.00004 -0.00007 -0.00008 -0.00012 -0.00024 -0.00003 -0.00006 0.00022 -0.00051 -0.00054 -0.00026 -0.00023 -0.00025 0.00002 0.00024 0.00025 0.00029 0.00018 0.00020 0.00023 0.00016 0.00018 0.00021 -0.00032 -0.00035 -0.00026 -0.00009 -0.00012 -0.00003 -0.00026 -0.00029 -0.00021 -0.00084 -0.00054 -0.00090 -0.00060 -0.00104 -0.00074 -0.00048 -0.00107 -0.00050 -0.00110 -0.00045 -0.00105 -0.00029 0.00094 0.00000 -0.00023 -0.00024 0.00033 0.00012 -0.00014 0.00021 0.00015 -0.00012 0.00002 -0.00002 -0.00077 0.00006 0.00003 0.00011 0.00000 0.00001 0.00002 0.00006 0.00001 0.00000 -0.00003 0.00022 0.00015 0.00002 0.00022 0.00009 0.00002 0.00005 0.00003 0.00008 -0.00035 0.00043 0.00014 -0.00055 0.00000 0.00014 0.00004 -0.00021 0.00016 -0.00014 -0.00025 0.00035 -0.00042 0.00014 0.00027 -0.00008 -0.00003 0.00000 -0.00006 -0.00003 -0.00003 0.00015 -0.00003 -0.00005 -0.00007 0.00001 0.00005 0.00010 -0.00003 0.00019 0.00002 -0.00008 -0.00011 0.00001 0.00002 -0.00005 0.00009 -0.00003 -0.00013 0.00010 0.00025 -0.00019 0.00023 0.00005 -0.00014 -0.00024 0.00059 -0.00027 0.00014 -0.00024 -0.00050 0.00028 -0.00003 0.00003 -0.00010 0.00001 0.00002 0.00009 -0.00006 0.00054 -0.00046 0.00016 -0.00072 0.00056 0.00045 0.00052 0.00019 -0.00003 0.00012 0.00038 0.00016 0.00031 0.00013 0.00064 -0.00009 0.00042 0.00001 -0.00005 0.00011 -0.00015 -0.00021 -0.00006 -0.00021 -0.00027 -0.00012 0.00004 0.00009 0.00004 0.00000 0.00004 -0.00001 0.00019 0.00024 0.00019 0.00099 0.00089 0.00116 0.00096 0.00085 0.00113 0.00094 0.00083 0.00111 0.00030 0.00030 0.00036 0.00018 0.00018 0.00024 0.00042 0.00042 0.00048 -0.00036 -0.00033 -0.00048 -0.00001 0.00003 -0.00012 0.00016 0.00020 0.00005 0.00008 0.00007 -0.00007 0.00008 0.00007 -0.00006 -0.00028 -0.00029 -0.00043 0.00060 0.00048 0.00075 0.00018 0.00006 0.00033 0.00047 0.00035 0.00061 0.00002 -0.00004 0.00012 -0.00006 -0.00011 0.00004 0.00009 0.00003 0.00019 -0.00010 -0.00003 -0.00007 0.00007 0.00013 0.00010 -0.00004 0.00003 0.00000 -0.00083 -0.00132 -0.00086 -0.00135 -0.00117 -0.00167 -0.00205 -0.00197 -0.00190 -0.00182 -0.00182 -0.00175 2.39800 2.65048 1.88324 2.36420 2.80627 2.62254 1.93969 2.93317 2.94628 2.94190 2.92297 2.92464 2.95348 2.95841 2.09274 2.08943 2.92187 2.09808 2.09349 2.91877 2.09293 2.09653 2.09112 2.09114 2.90013 2.08970 2.09504 2.86100 2.08835 2.08316 2.09125 2.09074 2.09108 1.90413 2.19873 2.06925 2.01033 1.89706 1.88910 1.92128 1.94570 1.90466 1.90605 1.89068 1.92262 1.90045 1.90884 1.95460 1.88678 1.92346 1.91536 1.92953 1.90159 1.91888 1.87420 1.97869 1.88618 1.90936 1.90463 1.91831 1.86285 1.94538 1.90816 1.89488 1.92187 1.91925 1.87266 1.94740 1.92101 1.91775 1.90798 1.91204 1.85538 2.05199 1.93852 1.91168 1.86786 1.83529 1.84523 1.98475 1.89996 1.89107 1.86547 1.92155 1.89946 1.93677 1.94100 1.93928 1.88126 1.88007 1.88291 2.11713 2.11806 2.04664 2.12862 1.96085 2.19368 -0.01367 3.12033 0.57765 -1.50957 2.70733 -2.67545 1.52052 -0.54576 3.02046 -0.17625 -0.01292 3.07355 -1.04613 1.04802 3.11216 1.06977 -3.11926 -1.05512 -3.13134 -1.03719 1.02695 0.96199 -1.15152 3.10976 -1.11881 3.05086 1.02895 3.05756 0.94405 -1.07786 -0.65546 -2.81464 1.43679 1.43008 -0.72910 -2.76087 -2.74712 1.37689 -0.65487 -3.09467 -1.00065 1.09714 1.10793 -3.08123 -0.98345 -1.02296 1.07106 -3.11434 -1.01698 -3.11944 1.11422 1.07886 -1.02359 -3.07312 -3.11316 1.06758 -0.98196 1.07296 -1.05585 -3.09364 -1.00319 -3.13200 1.11340 -3.13556 1.01881 -1.01897 -0.81485 1.26264 -2.95743 1.27561 -2.93008 -0.86697 -2.90354 -0.82605 1.23706 -0.90453 1.21688 -3.02883 1.19857 -2.96320 -0.92574 -3.04735 -0.92594 1.11153 0.91180 -1.21714 3.03941 3.03267 0.90372 -1.12291 -1.19054 2.96371 0.93707 -2.98459 0.21216 -0.79020 2.40655 1.16666 -1.91978 -1.55186 1.58180 2.63425 -0.51527 0.57389 -2.57563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000040 0.005459 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.415110e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 32 15 6 14 26 7 8 11 13 7 9 12 16 17 10 18 19 10 20 21 22 23 14 24 25 15 27 28 29 30 31 1.2691 1.4021 0.9966 1.2512 1.4851 1.3876 1.0264 1.5522 1.559 1.5567 1.5468 1.5476 1.5629 1.5659 1.1074 1.1057 1.5461 1.1103 1.1078 1.5445 1.1075 1.1094 1.1066 1.1066 1.5346 1.1057 1.1086 1.5139 1.1051 1.1023 1.1066 1.1064 1.1065 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 6 6 14 7 7 7 8 8 11 4 4 4 7 7 9 5 5 5 6 6 16 5 5 5 10 10 18 6 6 6 10 10 20 8 8 8 9 9 22 5 5 5 14 14 24 6 6 6 15 15 27 5 5 5 29 29 30 1 1 4 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 32 14 26 26 8 11 13 11 13 13 7 9 12 9 12 12 6 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 15 27 28 27 28 28 29 30 31 30 31 31 4 11 11 3 12 12 109.1187 125.953 118.551 115.2151 108.6934 108.2293 110.079 111.4921 109.1194 109.2162 108.342 110.1382 108.9118 109.3604 111.975 108.109 110.2078 109.7421 110.5571 108.9547 109.9453 107.375 113.3724 108.0731 109.402 109.1267 109.9079 106.7279 111.4635 109.3183 108.5674 110.1195 109.9713 107.2949 111.5769 110.0684 109.8736 109.3208 109.5593 106.2996 117.5558 111.0803 109.5186 107.0176 105.1627 105.7379 113.6838 108.8752 108.3422 106.8977 110.1254 108.8149 110.9707 111.2094 111.1185 107.7879 107.7189 107.8777 121.3057 121.3249 117.2906 121.9518 112.3899 125.6566 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 32 32 14 14 14 26 26 26 6 6 26 26 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 9 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 6 6 27 27 28 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 15 15 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 3 12 7 9 12 7 9 12 1 11 1 11 6 16 17 6 16 17 6 16 17 10 18 19 10 18 19 10 18 19 14 24 25 14 24 25 14 24 25 29 30 31 29 30 31 29 30 31 5 16 17 5 16 17 5 16 17 10 20 21 10 20 21 10 20 21 15 27 28 15 27 28 15 27 28 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 1 4 1 4 1 4 2 3 2 3 2 -0.8088 178.7518 33.0856 -86.4899 155.1121 -153.314 87.1105 -31.2874 173.0523 -10.1354 -0.735 176.0773 -59.9394 60.0499 178.3077 61.3024 -178.7083 -60.4506 -179.4005 -59.4113 58.8465 55.1158 -65.9821 178.1738 -64.1031 174.799 58.9549 175.1745 54.0767 -61.7675 -37.6118 -161.3177 82.2552 81.8825 -41.8234 -158.2505 -157.4518 78.8423 -37.5848 -177.3287 -57.3505 62.8405 63.4698 -176.552 -56.3609 -58.6352 61.343 -178.4659 -58.248 -178.7118 63.8671 61.8147 -58.6491 -176.0702 -178.3799 61.1563 -56.2648 61.4717 -60.4996 -177.2483 -57.4833 -179.4546 63.7967 -179.6383 58.3904 -58.3583 -46.722 72.3167 -169.491 73.0768 -167.8846 -49.6922 -166.3877 -47.3491 70.8433 -51.8269 69.7243 -173.5462 68.6762 -169.7726 -53.0431 -174.6058 -53.0546 63.675 52.2483 -69.7351 174.1491 173.7553 51.7719 -64.3439 -68.2107 169.806 53.6902 -170.9568 12.2316 -45.2257 137.9626 66.9118 -109.8998 -88.7979 90.7433 151.04 -29.4188 32.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13242 0.85927 0.96781 0.83805 1.20072 1.06651 1.15006 0.41346 0.20561 0.39604 1.13232 0.85943 0.95061 0.87570 1.20891 1.22592 1.03089 0.44589 0.45547 0.23674 1.13246 0.85921 0.97542 0.82657 1.06763 1.06273 1.28056 0.30259 0.25115 0.43395 1.15919 0.83103 0.81939 0.76491 1.06241 0.94943 1.09151 0.29749 0.10723 0.34652 1.17434 0.81400 0.72208 0.47629 0.86088 0.85203 0.86929 -0.05613 -0.06598 -0.03865 1.17441 0.81394 0.73227 0.49090 0.86490 0.76971 0.90560 -0.03983 -0.10091 -0.03451 1.17425 0.81406 0.71738 0.69106 0.88725 0.90654 0.88513 0.09960 0.24137 0.16169 1.17429 0.81415 0.72183 0.64023 0.89640 0.90581 0.86118 0.17751 0.21130 0.06536 1.17429 0.81413 0.72302 0.63699 0.87132 0.91212 0.88077 0.08196 0.21130 0.14727 1.17425 0.81420 0.71889 0.64778 0.86532 0.92019 0.88675 0.09444 0.20594 0.12225 1.17424 0.81411 0.72451 0.65695 0.91203 0.87621 0.90636 0.22101 0.07554 0.18912 1.17422 0.81407 0.72278 0.69504 0.86863 0.92701 0.90387 0.08561 0.23074 0.17625 1.17423 0.81421 0.72525 0.71565 0.92093 0.91369 0.88748 0.23607 0.22837 0.17821 1.17452 0.81401 0.79463 0.24208 0.81497 0.88442 0.80090 0.15649 0.05465 0.17449 1.17460 0.81383 0.80954 0.21621 0.82108 0.81993 0.81835 0.14506 0.11147 0.09254 0.51398 0.27997 0.50883 0.22348 0.51503 0.28489 0.51539 0.27389 0.51495 0.27118 0.51431 0.28557 0.51405 0.24757 0.51378 0.27582 0.50665 0.25096 0.50541 0.25276 0.49032 0.19190 0.50612 0.25032 0.50435 0.24888 0.51496 0.26241 0.51518 0.26376 0.51545 0.26574 0.47068 0.14789 0.4597 5.3183 -0.0729 5.3386 -91.3984 -105.6885 -81.6841 -0.3358 3.0963 1.7079 1.5253 -12.7649 11.2396 -0.3358 3.0963 1.7079 13.3098 38.4828 -8.6109 -10.4563 15.5559 -24.8072 -19.5957 -11.4143 5.7153 -3.1924 -2112.6087 -1070.3620 -810.3400 -160.4204 157.3444 -19.0695 7.3827 89.5598 15.7692 -549.2861 -424.5689 -292.9484 23.0301 14.4187 -21.2226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555983 0.000000 4.677591 2.321226 0.000000 2.316514 3.784702 3.153293 0.000000 3.811785 4.719803 5.409348 2.907993 0.000000 3.705383 3.290152 3.373068 1.485140 2.542493 0.000000 4.156675 3.289782 4.209955 2.459153 1.552238 1.547641 0.000000 4.460823 5.778539 6.265055 3.510755 1.558994 2.971771 2.528061 0.000000 4.408361 4.681629 4.629774 2.499335 3.006211 1.562928 2.538047 2.555878 0.000000 4.185982 5.807790 5.794412 3.010376 2.594885 2.568059 2.986196 1.546130 1.544533 0.000000 2.447567 5.048883 5.226386 2.496606 1.556706 2.976188 2.518842 2.575285 3.647977 3.136716 0.000000 4.765787 2.423757 2.462838 2.483007 3.948111 1.565933 2.580911 4.421711 2.533052 3.923957 4.396535 0.000000 4.960945 5.360562 6.488038 4.332747 1.546830 3.910654 2.539835 2.530387 4.408443 3.932067 2.530039 5.120594 0.000000 1.269119 4.693409 4.211465 1.387616 2.643571 2.559493 2.901940 3.383911 3.356633 3.226794 1.534568 3.789016 3.919139 0.000000 4.798197 1.402081 1.251201 2.876879 4.598402 2.578451 3.225420 5.448310 3.899570 5.129564 4.742677 1.513860 5.600061 4.021165 0.000000 5.238902 3.511782 4.789616 3.416941 2.190214 2.175983 1.107395 2.759637 2.747206 3.307745 3.489692 2.820446 2.773896 3.975156 3.647292 0.000000 4.228362 2.618693 3.832083 2.738476 2.199373 2.187496 1.105668 3.501884 3.504340 4.019595 2.764177 2.795831 2.781139 3.091560 2.886201 1.783285 0.000000 5.504547 5.951249 6.731324 4.291531 2.176481 3.413070 2.788742 1.110254 2.864894 2.179012 3.518044 4.644586 2.692287 4.364146 5.769884 2.560371 3.784200 0.000000 4.670797 6.757133 7.170395 4.239384 2.192074 3.965284 3.493309 1.107823 3.511936 2.187296 2.804553 5.468509 2.775907 3.790503 6.430098 3.781768 4.354975 1.779878 0.000000 4.572678 5.102565 4.581432 2.749167 4.000016 2.194207 3.498765 3.513074 1.107498 2.188364 4.375107 2.741202 5.461074 3.736907 4.077523 3.763270 4.349165 3.880587 4.347178 0.000000 5.455936 4.795996 5.111226 3.445643 3.433248 2.185825 2.789832 2.872592 1.109428 2.187907 4.415017 2.730020 4.600051 4.337657 4.205986 2.537461 3.775676 2.738030 3.886155 1.785480 0.000000 3.394484 6.118867 5.759758 2.747175 2.927606 2.883917 3.478667 2.188423 2.177396 1.106574 2.882445 4.283551 4.334437 2.685640 5.308807 4.066346 4.363420 3.093372 2.483537 2.465648 3.092443 0.000000 5.132106 6.734130 6.703184 4.037983 3.542078 3.522111 3.956038 2.185943 2.180495 1.106601 4.158348 4.708924 4.708426 4.273026 6.031828 4.071385 5.030439 2.469207 2.548423 2.549742 2.479718 1.770997 0.000000 2.649308 6.148476 6.198940 3.285952 2.210030 3.843160 3.474719 2.704941 4.183374 3.282312 1.105744 5.339701 2.946814 2.137938 5.779746 4.342837 3.835229 3.729248 2.489287 4.842315 4.980318 2.836812 4.139918 0.000000 2.753628 4.981012 5.328480 3.101509 2.192179 3.640244 2.944721 3.500467 4.577911 4.211495 1.108638 4.864933 2.596456 2.115172 4.899314 3.907399 2.772078 4.314664 3.683715 5.316522 5.279448 3.983553 5.240527 1.765433 0.000000 2.489220 3.969832 2.703856 1.026377 3.933791 2.171670 3.376747 4.441608 3.025183 3.705470 3.412046 2.625088 5.352027 2.047537 2.810251 4.260857 3.549313 5.209564 5.147979 2.902963 3.971932 3.321900 4.625206 4.111234 3.932930 0.000000 5.023087 3.287856 2.618229 2.820953 4.722979 2.189276 3.514327 4.951011 2.645687 4.119350 5.047832 1.105058 6.023265 4.205852 2.117884 3.751201 3.841931 5.214106 5.960562 2.388084 2.897983 4.379829 4.757211 5.886483 5.626732 2.624841 0.000000 5.710622 2.528292 3.279755 3.419318 4.189796 2.180312 2.724266 4.572290 2.834587 4.243312 4.965678 1.102347 5.159381 4.632591 2.157621 2.512405 2.986166 4.528012 5.672289 3.202179 2.581790 4.836789 4.905143 5.911579 5.416114 3.697227 1.795010 0.000000 5.162734 6.395668 7.370497 4.961526 2.200571 4.733850 3.511746 2.810236 5.064799 4.276289 2.770485 6.065774 1.106615 4.289918 6.563850 3.804056 3.790844 3.075980 2.598680 6.075089 5.333555 4.539156 4.944573 2.766165 2.819321 5.971878 6.902505 6.172680 0.000000 5.050665 4.987021 6.270603 4.521638 2.203398 4.221486 2.777977 3.508126 5.040531 4.777071 2.796309 5.246695 1.106356 4.088562 5.428414 3.103176 2.560450 3.708927 3.807352 6.057935 5.263710 5.090329 5.650998 3.384023 2.421194 5.488733 6.236977 5.310270 1.787921 0.000000 5.914361 5.566666 6.936551 4.975739 2.202366 4.243204 2.821274 2.753768 4.560679 4.186758 3.507260 5.301178 1.106512 4.790673 5.914488 2.599576 3.171621 2.445217 3.099873 5.662794 4.482776 4.821430 4.802293 3.923290 3.665319 5.987704 6.215822 5.109844 1.787261 1.788859 0.000000 5.838885 0.996570 2.393680 4.349839 5.418085 4.115987 4.095202 6.590793 5.569362 6.646211 5.553727 3.285548 5.972551 5.135789 1.968316 4.409814 3.273482 6.828062 7.517843 5.937487 5.758821 6.859325 7.612055 6.649929 5.323694 4.421822 4.035491 3.491245 6.967911 5.453335 6.259032 0.000000 0.8380563 0.4652061 0.4325766 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7355 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.45D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.513936846142 -708.461587929260 0.052348916883 -708.772414305770 -0.310826376511 -708.733720415892 0.038693889879 -708.885966451795 -0.152246035903 -708.923182619361 -0.037216167567 -708.923285761199 -0.000103141838 -708.923529703827 -0.000243942627 -708.923540757726 -0.000011053900 -708.923584478739 -0.000043721013 -708.923584587590 -0.000000108851 -708.923584821353 -0.000000233762 -708.923584909273 -0.000000087920 -708.923584955111 -0.000000045839 -708.923584955971 -0.000000000859 -708.923584956043 -0.000000000073 -708.923584956074 -0.000000000031 -708.923584956063 0.000000000011 -708.923584956 18 7.060721072344e+02 -3.863606903111e+03 1.344367768300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80856645e-01 2.09236240e+00 -2.86682445e-02 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 8 8 8 7 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 0.014425652 -0.069673944 -0.000329865 0.004244835 0.019239577 -0.023747415 -0.035285458 -0.058351924 0.021026030 0.008456361 0.019501661 -0.009390521 0.002648287 0.005814684 -0.006418950 -0.009337405 0.001768776 0.003221604 0.000148536 -0.003749706 -0.005914167 0.003733687 0.002322611 -0.000775598 0.000231365 0.001818695 0.003294544 0.006283054 -0.003884008 0.007469687 0.006316437 0.005881616 -0.006959134 0.000703495 0.008387293 0.015430456 -0.000267336 0.000373931 -0.000381861 -0.022708711 0.040223048 0.011805795 0.019941276 0.039798275 -0.009681316 0.001476071 0.001740530 0.003650408 0.002634806 -0.001294359 0.003115805 -0.002108518 0.001894856 -0.000642508 0.000995818 -0.001133568 -0.001057942 -0.001982775 -0.001904583 -0.000063778 -0.000679843 0.002563045 -0.001458597 -0.001259256 0.000808319 -0.000269266 -0.000197402 -0.000061873 0.000128526 -0.003315717 -0.000679744 0.001771389 -0.001761746 0.000798575 0.003012993 0.001266814 -0.004289262 -0.000769860 0.001635482 -0.002697923 -0.004494801 0.001672562 -0.004805724 -0.002366306 0.007093125 -0.002480856 -0.000770662 -0.004732877 -0.002796124 -0.004885956 -0.000205188 0.007213911 0.002192257 -0.000065432 -0.002345805 0.004259008 0.069673944 0.013374723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.934786062000 -708.934865274094 -0.000079212094 -708.934858274452 0.000006999642 -708.934866415891 -0.000008141439 -708.934985453609 -0.000119037719 -708.934985618781 -0.000000165172 -708.934985730612 -0.000000111831 -708.934985851507 -0.000000120895 -708.934985901924 -0.000000050417 -708.934985902203 -0.000000000279 -708.934985902238 -0.000000000034 -708.934985902263 -0.000000000025 -708.934985902238 0.000000000024 -708.934985902 13 7.054930647627e+02 -3.840488531634e+03 1.333108498869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.823295 -18.778115 -18.719145 -14.018834 -10.050557 -9.992530 -9.972152 -9.931984 -9.923718 -9.908642 -9.904384 -9.901979 -9.901146 -9.899458 -9.890467 -1.028217 -0.947868 -0.934316 -0.852148 -0.766621 -0.738736 -0.705114 -0.663111 -0.647571 -0.623497 -0.585446 -0.553413 -0.541996 -0.526084 -0.494032 -0.462062 -0.439191 -0.433633 -0.425756 -0.422864 -0.417294 -0.396590 -0.385114 -0.376724 -0.375355 -0.366638 -0.353670 -0.349671 -0.344644 -0.343500 -0.337393 -0.330634 -0.315084 -0.306289 -0.296784 -0.289504 -0.282267 -0.274476 -0.269999 -0.243861 -0.208364 -0.189562 -0.066894 -0.014565 0.026918 0.058500 0.079538 0.083483 0.092914 0.098159 0.101761 0.112349 0.116122 0.119130 0.122865 0.132626 0.135544 0.139556 0.144040 0.151539 0.160374 0.166403 0.169928 0.179178 0.181480 0.190445 0.196729 0.201553 0.209119 0.217129 0.224713 0.229858 0.234469 0.250004 0.251393 0.263061 0.277034 0.279180 0.288556 0.300387 0.322854 0.330443 0.333129 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2.660013 2.851597 2.875247 2.662423 2.560147 2.835843 2.969827 2.635611 2.972788 3.080496 2.645148 3.036789 2.757211 3.087607 2.948357 2.913309 2.792089 2.708607 2.685580 2.869091 2.674517 2.765193 2.773032 2.729456 2.737525 2.859385 2.849563 2.692073 2.757193 3.045723 2.914971 3.294132 3.512482 3.520590 4.752005 5.139630 5.143409 57.410567 57.406819 57.407147 57.409804 57.414175 57.394563 57.397027 57.369447 57.399070 57.389123 57.389296 80.073993 105.854371 105.842172 105.843188 7.054930647627D+02 PT2070.600S 2018-01-25T01:34:03.000+01:00 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 O O O N 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 -0.229949 -0.421880 -0.192281 -0.429111 0.391863 0.423508 -0.578331 -0.468071 -0.453173 -0.450016 -0.550058 -0.598237 -0.794083 0.088849 0.177400 0.206044 0.267689 0.200083 0.210713 0.213871 0.200125 0.238379 0.210408 0.242393 0.241823 0.317782 0.243551 0.246766 0.222637 0.221059 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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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13251 0.85920 0.97122 0.86161 1.20154 1.03024 1.14637 0.42828 0.22528 0.41104 1.13238 0.85935 0.95583 0.88899 1.18755 1.20270 1.05071 0.42540 0.43563 0.27375 1.13255 0.85914 0.97847 0.85199 1.08587 1.04416 1.24221 0.35646 0.23873 0.43508 1.15918 0.83105 0.81965 0.75305 1.05309 0.95360 1.10250 0.28112 0.09886 0.36054 1.17437 0.81401 0.72197 0.48571 0.85317 0.84927 0.86562 -0.05250 -0.05408 -0.04028 1.17444 0.81394 0.73284 0.49838 0.86063 0.76282 0.90443 -0.04437 -0.07675 -0.02971 1.17427 0.81407 0.71845 0.68860 0.88444 0.90508 0.88140 0.10887 0.23467 0.15846 1.17431 0.81416 0.72157 0.64826 0.89594 0.90150 0.85532 0.18033 0.20028 0.06801 1.17432 0.81414 0.72308 0.64230 0.86844 0.90920 0.87566 0.08481 0.20004 0.14325 1.17427 0.81421 0.71924 0.65244 0.85919 0.92164 0.88396 0.09257 0.20398 0.12329 1.17426 0.81412 0.72430 0.66103 0.90975 0.86780 0.90617 0.22012 0.07242 0.19495 1.17423 0.81409 0.72465 0.69037 0.85938 0.93198 0.90483 0.08092 0.22614 0.16598 1.17426 0.81423 0.72381 0.72516 0.91520 0.90785 0.88135 0.23249 0.22421 0.17447 1.17458 0.81406 0.79200 0.26363 0.81240 0.87316 0.78434 0.17097 0.04349 0.18203 1.17470 0.81384 0.80973 0.25382 0.79450 0.82493 0.79395 0.15513 0.09059 0.10236 0.51299 0.28405 0.51255 0.23516 0.51386 0.29238 0.51439 0.27544 0.51415 0.27470 0.51286 0.29062 0.51423 0.24609 0.51358 0.27773 0.50859 0.24766 0.50738 0.25191 0.48705 0.18397 0.50800 0.24649 0.50798 0.24577 0.51024 0.26980 0.51081 0.27207 0.51089 0.27557 0.47201 0.14549 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 O O O N 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 -0.267286 -0.412287 -0.224669 -0.412646 0.382738 0.403335 -0.568305 -0.459695 -0.435215 -0.444796 -0.544915 -0.572577 -0.773034 0.089343 0.186452 0.202962 0.252287 0.193760 0.210167 0.211154 0.196527 0.239672 0.208689 0.243755 0.240711 0.328979 0.245507 0.246243 0.219961 0.217127 0.213547 0.382506 0.00000 2.55082325e-02 2.27296450e+00 4.16435350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0648 5.7773 0.1058 5.7786 -88.5455 -108.1007 -82.7242 0.2718 3.1229 1.5974 4.5779 -14.9772 10.3993 0.2718 3.1229 1.5974 -3.6154 46.4625 -6.3886 -7.1857 12.6675 -24.8049 -18.2893 -10.1684 7.3990 -4.8917 -2070.3755 -1132.7490 -811.4845 -149.7234 170.5363 -25.3921 -0.1788 89.3354 13.6003 -577.2436 -433.3665 -302.5628 24.7940 16.6609 -21.8559 0 -708.9349859 2.618E-9 9.526E-5 3.403575,-11.1351982,7.7316231,0.2020714,2.3218256,1.1876086 C01 [X(C11H17N1O3)] 0.0255082 2.2729645 0.0416435 @ -0.000043635 0.000156028 0.000047792 0.000003559 0.000251038 -0.000289992 0.000063853 0.000122695 -0.000077501 -0.000060972 0.000224840 -0.000019666 -0.000040663 0.000052641 -0.000040910 -0.000129443 0.000055384 0.000088754 0.000028476 -0.000021027 -0.000039726 0.000047371 0.000008748 0.000027533 -0.000041936 0.000016190 0.000021629 0.000015811 -0.000016565 0.000029938 -0.000008066 0.000091688 0.000017017 0.000287786 -0.000019313 -0.000071055 -0.000019053 -0.000034632 -0.000005203 0.000024476 -0.000336598 -0.000085887 -0.000129243 -0.000405510 0.000398242 0.000006639 0.000009784 0.000015116 0.000006341 -0.000012687 -0.000005628 -0.000012300 -0.000001764 -0.000003509 -0.000003421 -0.000008092 -0.000004249 0.000004445 -0.000000964 0.000019538 0.000006894 0.000002768 -0.000006992 -0.000006575 0.000000258 -0.000005150 -0.000022688 0.000004949 -0.000002267 0.000034330 -0.000001032 -0.000001206 0.000003461 -0.000023985 0.000001740 -0.000003093 -0.000053158 0.000007760 0.000001050 -0.000038038 0.000010136 -0.000010578 0.000002922 -0.000051596 0.000010425 -0.000008429 0.000003027 -0.000000682 -0.000006868 -0.000003363 0.000002388 0.000012362 0.000012093 -0.000014957 -0.000023633 0.000013586 194.12259999999992 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000240631 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13032.inp" -scrdir="/scratch/" chk=000240631-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 000240631 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 16 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000431 0.000130 0.026431 0.007083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.668602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.9519472686 184 428 184 57 57 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 32 32 32 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 0 194.12259999999992 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555983 0.000000 4.677591 2.321227 0.000000 2.316514 3.784702 3.153293 0.000000 3.811785 4.719804 5.409348 2.907994 0.000000 3.705383 3.290153 3.373068 1.485140 2.542493 0.000000 4.156675 3.289782 4.209955 2.459153 1.552239 1.547641 0.000000 4.460822 5.778539 6.265055 3.510755 1.558994 2.971771 2.528062 0.000000 4.408361 4.681629 4.629773 2.499335 3.006212 1.562927 2.538046 2.555878 0.000000 4.185982 5.807791 5.794413 3.010376 2.594885 2.568059 2.986196 1.546130 1.544534 0.000000 2.447568 5.048883 5.226387 2.496606 1.556705 2.976188 2.518842 2.575284 3.647977 3.136715 0.000000 4.765787 2.423757 2.462838 2.483006 3.948111 1.565933 2.580911 4.421710 2.533051 3.923957 4.396534 0.000000 4.960945 5.360562 6.488039 4.332748 1.546830 3.910655 2.539835 2.530388 4.408444 3.932067 2.530039 5.120594 0.000000 1.269119 4.693409 4.211465 1.387616 2.643571 2.559493 2.901940 3.383911 3.356633 3.226794 1.534568 3.789016 3.919139 0.000000 4.798197 1.402081 1.251201 2.876879 4.598403 2.578451 3.225420 5.448310 3.899570 5.129565 4.742677 1.513861 5.600062 4.021165 0.000000 5.238902 3.511782 4.789617 3.416941 2.190214 2.175983 1.107395 2.759637 2.747206 3.307745 3.489692 2.820446 2.773897 3.975156 3.647292 0.000000 4.228362 2.618693 3.832084 2.738477 2.199373 2.187496 1.105668 3.501884 3.504340 4.019595 2.764177 2.795831 2.781139 3.091561 2.886201 1.783285 0.000000 5.504546 5.951250 6.731324 4.291531 2.176481 3.413070 2.788742 1.110254 2.864894 2.179012 3.518043 4.644587 2.692287 4.364146 5.769884 2.560372 3.784200 0.000000 4.670798 6.757133 7.170395 4.239384 2.192074 3.965284 3.493309 1.107823 3.511936 2.187295 2.804553 5.468508 2.775907 3.790504 6.430098 3.781768 4.354975 1.779877 0.000000 4.572678 5.102566 4.581432 2.749167 4.000016 2.194207 3.498766 3.513074 1.107499 2.188364 4.375106 2.741203 5.461074 3.736907 4.077524 3.763270 4.349165 3.880587 4.347177 0.000000 5.455937 4.795997 5.111226 3.445644 3.433249 2.185825 2.789832 2.872592 1.109428 2.187907 4.415017 2.730020 4.600052 4.337658 4.205986 2.537461 3.775677 2.738031 3.886155 1.785480 0.000000 3.394484 6.118868 5.759758 2.747175 2.927606 2.883916 3.478667 2.188423 2.177396 1.106575 2.882445 4.283551 4.334438 2.685641 5.308807 4.066347 4.363420 3.093372 2.483537 2.465648 3.092443 0.000000 5.132106 6.734131 6.703185 4.037984 3.542078 3.522111 3.956039 2.185942 2.180496 1.106601 4.158348 4.708924 4.708427 4.273027 6.031829 4.071386 5.030440 2.469207 2.548423 2.549742 2.479718 1.770997 0.000000 2.649308 6.148476 6.198940 3.285952 2.210030 3.843160 3.474719 2.704941 4.183374 3.282311 1.105744 5.339701 2.946814 2.137938 5.779746 4.342837 3.835229 3.729248 2.489288 4.842315 4.980319 2.836812 4.139918 0.000000 2.753628 4.981012 5.328480 3.101510 2.192179 3.640244 2.944722 3.500467 4.577911 4.211495 1.108638 4.864933 2.596456 2.115172 4.899314 3.907399 2.772078 4.314664 3.683715 5.316522 5.279448 3.983553 5.240527 1.765432 0.000000 2.489220 3.969832 2.703856 1.026376 3.933791 2.171670 3.376747 4.441607 3.025183 3.705470 3.412046 2.625088 5.352027 2.047537 2.810252 4.260857 3.549314 5.209564 5.147979 2.902963 3.971933 3.321900 4.625206 4.111234 3.932929 0.000000 5.023087 3.287856 2.618230 2.820954 4.722980 2.189276 3.514327 4.951011 2.645686 4.119351 5.047833 1.105058 6.023265 4.205853 2.117885 3.751201 3.841931 5.214106 5.960562 2.388085 2.897983 4.379829 4.757211 5.886483 5.626733 2.624841 0.000000 5.710622 2.528293 3.279755 3.419318 4.189796 2.180312 2.724266 4.572290 2.834586 4.243313 4.965678 1.102347 5.159382 4.632592 2.157622 2.512405 2.986167 4.528012 5.672288 3.202180 2.581790 4.836789 4.905143 5.911579 5.416115 3.697228 1.795010 0.000000 5.162734 6.395667 7.370497 4.961527 2.200571 4.733850 3.511746 2.810237 5.064799 4.276289 2.770485 6.065773 1.106614 4.289918 6.563849 3.804056 3.790843 3.075980 2.598681 6.075089 5.333555 4.539157 4.944573 2.766165 2.819321 5.971878 6.902504 6.172679 0.000000 5.050665 4.987021 6.270603 4.521638 2.203397 4.221486 2.777976 3.508126 5.040530 4.777070 2.796308 5.246695 1.106356 4.088562 5.428413 3.103176 2.560449 3.708927 3.807352 6.057934 5.263710 5.090329 5.650998 3.384023 2.421194 5.488732 6.236976 5.310270 1.787921 0.000000 5.914361 5.566666 6.936552 4.975739 2.202366 4.243204 2.821274 2.753769 4.560679 4.186758 3.507259 5.301178 1.106512 4.790673 5.914489 2.599576 3.171620 2.445218 3.099873 5.662795 4.482776 4.821430 4.802294 3.923290 3.665319 5.987704 6.215822 5.109844 1.787260 1.788859 0.000000 5.838885 0.996569 2.393681 4.349839 5.418085 4.115987 4.095202 6.590793 5.569362 6.646211 5.553727 3.285548 5.972551 5.135789 1.968316 4.409814 3.273482 6.828062 7.517843 5.937487 5.758821 6.859325 7.612056 6.649928 5.323694 4.421822 4.035492 3.491245 6.967910 5.453334 6.259032 0.000000 C11H17NO3 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 0 194.12259999999992 AuxInfo=1/0/N:13,10,8,9,11,12,7,14,15,5,6,4,1,2,3/CRV:8.3,9.3,13.1,15.1/rA:32O1OO1NCCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s6;s8s9;s5;s6;s5;s1s4s11;s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8380563 0.4652060 0.4325766 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= 7750 NPrTT= 39147 LenC2= 7355 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.45D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.524218522453 -708.625999472133 -0.101780949680 -708.659476076423 -0.033476604290 -708.200769482137 0.458706594285 -708.910675314083 -0.709905831946 -708.929491967355 -0.018816653272 -708.934264074706 -0.004772107350 -708.934660522888 -0.000396448182 -708.934710584171 -0.000050061283 -708.934725527344 -0.000014943173 -708.934933306539 -0.000207779195 -708.934932720818 0.000000585721 -708.934933755521 -0.000001034703 -708.934933884764 -0.000000129244 -708.934933956967 -0.000000072202 -708.934933958135 -0.000000001168 -708.934933958348 -0.000000000213 -708.934933958441 -0.000000000093 -708.934933958420 0.000000000022 -708.934933958 19 7.054932720077e+02 -3.840488838222e+03 1.333108684987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 1.74D+02 6.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 9.21D+01 2.55D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 1.91D-01 5.49D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 1.01D-04 6.57D-04. 54 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 9.80D-09 7.59D-06. 5 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 7.43D-13 7.15D-08. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 4.02D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.432 2.865 127.040 2.495 -0.821 119.383 203.050 5.817 250.932 7.156 -0.535 193.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2053.500S 2018-01-25T01:42:41.000+01:00 -18.82329 -18.77811 -18.71914 -14.01883 -10.05055 -9.99253 -9.97215 -9.93198 -9.92371 -9.90865 -9.90437 -9.90198 -9.90115 -9.89946 -9.89046 -1.02821 -0.94786 -0.93431 -0.85215 -0.76662 -0.73873 -0.70511 -0.66311 -0.64757 -0.62349 -0.58544 -0.55341 -0.54200 -0.52608 -0.49403 -0.46206 -0.43919 -0.43363 -0.42575 -0.42286 -0.41729 -0.39659 -0.38511 -0.37672 -0.37536 -0.36664 -0.35367 -0.34967 -0.34464 -0.34350 -0.33739 -0.33063 -0.31508 -0.30629 -0.29678 -0.28950 -0.28227 -0.27448 -0.27000 -0.24385 -0.20836 -0.18956 -0.06689 -0.01456 0.02693 0.05851 0.07954 0.08348 0.09291 0.09816 0.10177 0.11236 0.11613 0.11914 0.12287 0.13263 0.13554 0.13956 0.14404 0.15154 0.16038 0.16641 0.16993 0.17919 0.18148 0.19045 0.19673 0.20155 0.20911 0.21713 0.22472 0.22986 0.23446 0.25000 0.25139 0.26307 0.27704 0.27919 0.28856 0.30038 0.32286 0.33044 0.33314 0.34080 0.34929 0.35781 0.36824 0.38413 0.38596 0.39634 0.40381 0.41731 0.42935 0.43815 0.44488 0.45898 0.46688 0.47782 0.48844 0.50273 0.51684 0.52231 0.52718 0.53994 0.56292 0.57682 0.58511 0.59479 0.60956 0.65395 0.68260 0.70418 0.73923 0.75345 0.77226 0.79998 0.80156 0.82520 0.83428 0.83744 0.84373 0.86294 0.89800 0.90111 0.91964 0.93632 0.95903 0.97898 0.99080 0.99400 1.00868 1.02664 1.05249 1.06477 1.08841 1.09659 1.14154 1.15166 1.15816 1.16499 1.18379 1.19384 1.20540 1.25480 1.28064 1.31098 1.37525 1.39256 1.42096 1.47847 1.52695 1.61134 1.70277 1.73692 22.38412 22.44352 22.50694 22.57569 22.60242 22.63795 22.64981 22.66146 22.67148 22.69051 22.70644 31.53519 41.44250 41.52298 41.58270 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 O O O N 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 -0.267323 -0.412316 -0.224722 -0.412608 0.382809 0.402908 -0.567981 -0.459698 -0.435021 -0.444891 -0.545142 -0.572462 -0.772885 0.089447 0.186577 0.202868 0.252224 0.193744 0.210175 0.211147 0.196494 0.239683 0.208700 0.243771 0.240780 0.328988 0.245504 0.246214 0.219920 0.217097 0.213496 0.382501 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 O O O N C C C C C C C C C C C -0.267323 -0.029815 -0.224722 -0.083620 0.382809 0.402908 -0.112888 -0.055779 -0.027381 0.003492 -0.060591 -0.080744 -0.122372 0.089447 0.186577 0.00000 -2.84890768e-01 -2.24503205e+00 2.17529054e-01 1.34432041e+02 2.86473461e+00 1.27039568e+02 2.49532557e+00 -8.20641579e-01 1.19383025e+02 -13.4571 -3.9649 -0.0010 -0.0009 -0.0007 9.5414 32.8937 56.7888 84.9146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8606 56.7283 84.9005 93.0063 146.2160 208.3676 217.7914 239.9497 250.0983 274.3507 290.3798 346.2458 380.6097 392.4825 401.2866 425.7497 451.5055 485.5260 502.2056 505.1808 525.0484 556.0998 570.3564 638.5376 662.0326 714.8937 756.7698 798.3169 834.8319 843.6037 858.8746 876.6171 881.6859 910.5076 938.8108 954.5152 969.7089 978.5146 1020.1570 1036.5515 1047.6416 1057.1344 1084.9464 1104.7164 1139.5821 1156.3589 1166.0322 1196.4219 1204.4524 1222.7571 1271.5785 1286.2080 1294.1903 1295.2587 1312.3324 1313.1801 1326.3217 1331.5886 1346.6735 1350.8220 1356.4211 1388.6957 1414.4370 1435.4903 1443.4785 1453.2517 1459.7806 1469.1430 1474.2054 1476.0074 1481.5425 1617.0566 1658.4196 2960.6741 2966.4711 2969.5912 2986.3147 2991.0937 2993.1582 3019.8580 3023.1204 3030.6939 3047.5428 3051.3421 3054.2985 3062.9473 3064.3399 3094.1291 3490.4461 3504.6541 7.2985 7.0264 5.1502 3.8907 3.1157 1.3465 2.1909 3.8335 1.9870 2.4732 3.0627 3.7939 1.9906 2.4896 2.2916 2.9479 3.3984 3.7311 2.4250 2.3179 3.5842 2.3714 3.9508 1.3274 1.5863 3.9786 2.2701 3.0365 4.3309 2.7754 1.5284 2.3718 2.6597 2.4326 1.9905 1.9152 1.7090 1.9903 2.1690 2.1485 1.7202 1.8442 1.9188 1.4439 3.1381 1.6266 1.5081 1.9484 1.3911 1.5690 1.7184 1.5148 1.5918 1.6561 1.5014 1.6497 1.5851 1.7992 2.1814 1.8653 1.7142 1.2109 1.5870 1.1167 1.1046 1.0866 1.1256 1.0916 1.0661 1.0574 1.0848 5.5705 8.3464 1.0597 1.0373 1.0600 1.0622 1.0618 1.0642 1.0599 1.0983 1.0993 1.0993 1.1006 1.1018 1.0988 1.0991 1.1027 1.0762 1.0638 0.0046 0.0133 0.0219 0.0198 0.0392 0.0344 0.0612 0.1300 0.0732 0.1097 0.1522 0.2680 0.1699 0.2260 0.2174 0.3148 0.4082 0.5182 0.3604 0.3485 0.5822 0.4321 0.7572 0.3189 0.4096 1.1980 0.7660 1.1402 1.7784 1.1637 0.6643 1.0739 1.2182 1.1882 1.0336 1.0281 0.9468 1.1228 1.3300 1.3601 1.1124 1.2143 1.3308 1.0382 2.4011 1.2815 1.2081 1.6432 1.1891 1.3821 1.6371 1.4765 1.5708 1.6370 1.5235 1.6761 1.6429 1.8797 2.3308 2.0054 1.8582 1.3759 1.8707 1.3557 1.3560 1.3520 1.4133 1.3881 1.3651 1.3572 1.4029 8.5821 13.5250 5.4726 5.3780 5.5075 5.5813 5.5972 5.6176 5.6951 5.9143 5.9494 6.0152 6.0374 6.0560 6.0738 6.0808 6.2200 7.7250 7.6987 1.4760 0.3813 2.5349 0.0884 0.4370 0.1707 0.8754 1.0247 0.1295 0.5925 1.4450 4.6686 2.5508 0.4141 2.4762 4.3808 10.6496 3.8123 21.8038 7.2160 8.3657 7.0623 29.6914 129.7037 128.5603 13.1503 5.8836 5.8328 13.9990 1.4382 6.7313 4.7061 0.2413 0.0238 11.2815 8.9801 5.4513 4.0913 22.2366 3.1283 0.9515 109.5372 2.8593 31.4884 8.2309 8.8229 68.0137 1.5334 0.8584 3.5293 13.1199 4.0778 10.8772 22.3133 25.2741 2.9263 18.7964 33.4867 99.8886 27.5913 41.3488 13.3277 30.8994 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