Gaussian 09 GINC-KIMIK2026 CBGUSER 000026146 EM64L-G09RevD.01 29-Apr-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 246.15409999999986 0 1 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18361.inp" -scrdir="/scratch/" chk=000026146.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026146 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 7 11 6 29 9 12 15 19 8 13 28 7 8 10 9 20 21 22 23 24 25 26 27 12 14 16 15 30 31 17 32 33 34 18 35 18 36 37 38 39 40 1.4342 1.37 1.4364 0.9727 1.4311 1.37 1.4216 1.421 1.4577 1.4562 1.019 1.5216 1.5437 1.535 1.5231 1.0987 1.0982 1.099 1.0927 1.0974 1.0947 1.0948 1.0968 1.3966 1.3951 1.3951 1.5203 1.0972 1.0975 1.395 1.0866 1.0969 1.0969 1.3951 1.0866 1.3953 1.0861 1.0862 1.0943 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 9 15 8 8 13 2 2 2 7 7 8 1 1 1 6 6 9 5 5 5 6 6 21 3 3 3 7 7 23 6 6 6 25 25 26 1 1 12 3 3 11 5 5 5 15 15 30 11 11 17 4 4 4 13 13 33 12 12 18 14 14 18 16 16 17 4 4 4 38 38 39 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 12 19 13 28 28 7 8 10 8 10 10 6 9 20 9 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 12 14 14 11 16 16 15 30 31 30 31 31 17 32 32 13 33 34 33 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 112.1201 107.8528 111.9546 111.5248 110.9069 109.8335 109.4438 108.0969 106.0617 107.4511 112.5798 110.8805 111.4634 107.7251 109.7157 107.782 111.3411 110.7191 109.4737 113.8653 110.0905 109.5892 109.7705 108.0735 105.0608 110.2087 105.7247 107.8446 112.1435 112.5331 108.0674 112.0062 112.1266 110.275 109.1162 107.9414 105.0658 122.8172 117.1131 120.068 122.8164 117.1316 120.0505 110.6774 110.6667 110.9014 108.94 108.9488 106.5936 119.8237 120.5385 119.6343 108.7449 109.2683 109.5144 110.3596 110.2009 108.737 119.8319 120.5435 119.6212 120.0994 119.9603 119.9399 120.0976 119.9534 119.9484 110.5309 108.3476 110.538 108.5893 110.167 108.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 29 29 29 12 12 12 9 9 19 19 19 15 15 15 13 13 13 28 28 28 8 8 8 28 28 28 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 8 8 8 1 1 1 6 6 6 20 20 20 1 1 14 14 1 1 12 12 3 3 11 11 5 5 5 30 30 30 31 31 31 11 11 32 32 12 12 35 35 14 14 36 36 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 11 11 6 6 6 9 9 9 12 12 15 15 15 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 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 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 9 20 12 14 7 8 10 7 23 24 11 16 13 33 34 38 39 40 6 21 22 6 21 22 15 30 31 15 30 31 1 9 20 1 9 20 1 9 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 3 23 24 3 23 24 3 23 24 3 16 3 16 17 32 17 32 18 35 18 35 4 33 34 4 33 34 4 33 34 18 36 18 36 17 37 17 37 16 37 16 37 -167.714 -46.3557 72.7769 15.8302 -164.6572 -57.06 63.9006 -176.7818 -46.4921 -167.8853 76.7032 15.6786 -164.7757 179.0844 -60.3962 58.6106 -61.28 179.8493 60.9575 -177.3986 58.8452 -56.2321 61.4973 -62.259 -177.3363 -178.2335 60.8927 -57.1918 -56.8999 -177.7737 64.1418 62.7997 -57.5395 -179.5754 -54.0165 -174.3557 63.6084 -179.6623 59.9985 -62.0373 179.8872 -56.1835 57.8801 -62.0911 61.8382 175.9017 63.238 -172.8327 -58.7691 170.1137 47.046 -69.6547 52.1819 -70.8857 172.4136 -74.0864 162.846 46.1453 64.1892 -178.3212 -56.2251 -176.652 -59.1624 62.9337 -53.8979 63.5916 -174.3122 1.1399 -178.393 -178.3588 2.1083 179.0175 -0.2908 -1.4558 179.2359 178.9988 -0.3273 -1.4423 179.2316 179.261 59.4177 -60.6902 -58.8459 -178.6892 61.203 57.0695 -62.7739 177.1183 0.145 -179.5935 179.4596 -0.2788 0.1318 -179.6017 179.4642 -0.2694 0.5174 -179.749 -179.744 -0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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= 12246 NPrTT= 61887 LenC2= 10582 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00203 0.00397 0.00496 0.00535 0.00866 0.01010 0.01157 0.01375 0.01404 0.01697 0.02046 0.02121 0.02131 0.02142 0.02153 0.02153 0.02154 0.02155 0.02156 0.02182 0.04186 0.04366 0.04494 0.04557 0.04989 0.05247 0.05446 0.05496 0.05682 0.05748 0.05820 0.05837 0.05954 0.06551 0.06767 0.08267 0.08973 0.09415 0.10062 0.10577 0.11028 0.11447 0.11687 0.12230 0.12647 0.13065 0.13560 0.14857 0.15482 0.15915 0.15984 0.15999 0.16000 0.16002 0.16003 0.16023 0.16049 0.16112 0.16630 0.16795 0.18092 0.19277 0.21585 0.21850 0.22000 0.22429 0.22674 0.22992 0.24007 0.24467 0.24964 0.25002 0.28686 0.29128 0.30293 0.30777 0.31020 0.33843 0.33872 0.33951 0.33979 0.33994 0.34023 0.34043 0.34128 0.34174 0.34278 0.34319 0.34329 0.34434 0.34440 0.34891 0.35205 0.35223 0.35262 0.35391 0.35502 0.37161 0.38056 0.39347 0.40209 0.41371 0.41878 0.42261 0.42321 0.44420 0.45700 0.46443 0.46501 0.47917 0.48596 0.49365 0.52970 RFO step: Lambda=-4.30714693D-08. 1 2 3 0.00188409 0.00000153 0.00000000 0.00000114 0.00000029 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.83005 2.67649 2.79410 1.87887 2.80127 2.66428 2.76726 2.75950 2.79347 2.79705 1.94360 2.92718 2.95251 2.89647 2.89787 2.09152 2.10036 2.08797 2.07848 2.08981 2.08577 2.08373 2.08525 2.68543 2.66321 2.66435 2.89883 2.08799 2.10661 2.66841 2.06903 2.10861 2.10075 2.66720 2.06830 2.67680 2.06890 2.06901 2.10016 2.08124 2.10049 2.00053 1.86845 1.98452 1.96025 2.03737 1.94003 1.94587 1.90781 1.89263 1.85565 1.91999 1.95387 1.93180 1.83032 1.89792 1.89096 2.00410 1.91534 1.92031 1.96204 1.96378 1.90735 1.88919 1.86601 1.87077 1.93014 1.82324 1.91613 1.94862 1.92530 1.91801 1.91519 1.95773 1.89951 1.91448 1.89940 1.87629 2.12461 2.06096 2.09761 2.12889 2.06213 2.09214 1.91704 1.89440 1.99032 1.89725 1.89240 1.87012 2.09138 2.07150 2.12028 1.86617 1.92194 1.93814 1.93079 1.92162 1.88568 2.09316 2.06678 2.12320 2.09492 2.08844 2.09981 2.09688 2.08771 2.09856 1.94727 1.85639 1.94725 1.90824 1.89616 1.90783 -2.92844 -0.77667 1.31021 0.25367 -2.88309 -0.97691 1.11631 -3.08904 -0.82041 -2.91927 1.30806 0.27876 -2.87098 3.11092 -1.07370 1.01421 -1.06579 3.13782 1.05875 -2.47225 1.67258 -0.40336 1.55248 -0.58587 -2.66181 2.95619 0.88408 -1.19896 -1.07132 3.13976 1.05671 1.08714 -0.99476 3.11491 -0.98918 -3.07108 1.03860 3.13845 1.05655 -1.11697 -3.00834 -0.82844 1.18181 -0.92275 1.25715 -3.01579 1.24564 -2.85764 -0.84740 -3.07195 1.07863 -0.99526 1.12895 -1.00365 -3.07754 -1.01995 3.13063 1.05674 1.07161 3.09373 -1.05146 3.11541 -1.14566 0.99234 -0.99688 1.02524 -3.11995 0.02068 -3.11263 -3.12584 0.02404 3.12442 -0.01064 -0.01242 3.13571 3.13427 0.00285 -0.01529 3.13647 3.08847 0.99558 -1.08745 -1.12436 3.06593 0.98290 0.90309 -1.18981 3.01035 -0.00780 3.14009 3.12706 -0.00822 -0.00489 -3.13856 3.12620 -0.00748 0.01653 -3.13303 -3.13141 0.00222 0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00004 0.00003 -0.00007 -0.00001 0.00003 -0.00005 -0.00005 0.00004 0.00003 0.00005 0.00002 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00006 0.00004 -0.00005 0.00016 0.00021 0.00041 -0.00025 -0.00017 0.00128 0.00119 0.00118 0.00007 0.00002 0.00020 -0.00013 -0.00006 0.00069 0.00065 0.00068 0.00058 0.00062 0.00065 0.00136 0.00141 0.00150 0.00176 0.00181 0.00190 0.00104 0.00097 0.00098 0.00057 0.00050 0.00051 -0.00123 -0.00130 -0.00133 -0.00122 -0.00129 -0.00132 -0.00101 -0.00108 -0.00111 -0.00079 -0.00091 -0.00093 -0.00069 -0.00081 -0.00084 -0.00089 -0.00101 -0.00104 0.00027 0.00025 0.00035 0.00003 0.00002 0.00011 0.00029 0.00028 0.00037 -0.00012 0.00004 -0.00012 -0.00006 0.00011 -0.00005 -0.00023 -0.00006 -0.00022 0.00021 0.00013 0.00013 0.00005 -0.00011 -0.00010 -0.00004 -0.00003 -0.00011 -0.00011 -0.00003 -0.00003 0.00028 0.00027 0.00024 0.00038 0.00037 0.00034 0.00032 0.00031 0.00028 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 2.83007 2.67637 2.79404 1.87886 2.80122 2.66414 2.76726 2.75946 2.79365 2.79709 1.94362 2.92719 2.95248 2.89640 2.89773 2.09153 2.10030 2.08796 2.07849 2.08984 2.08577 2.08375 2.08527 2.68546 2.66324 2.66439 2.89882 2.08799 2.10663 2.66838 2.06903 2.10862 2.10074 2.66718 2.06830 2.67684 2.06889 2.06901 2.10015 2.08126 2.10048 2.00055 1.86850 1.98453 1.96028 2.03722 1.93983 1.94581 1.90796 1.89262 1.85577 1.91984 1.95382 1.93174 1.83035 1.89796 1.89095 2.00411 1.91512 1.92046 1.96203 1.96367 1.90744 1.88921 1.86608 1.87071 1.93020 1.82337 1.91602 1.94857 1.92543 1.91785 1.91526 1.95779 1.89951 1.91442 1.89943 1.87619 2.12463 2.06096 2.09758 2.12889 2.06217 2.09210 1.91709 1.89445 1.99030 1.89725 1.89234 1.87010 2.09143 2.07153 2.12021 1.86616 1.92198 1.93809 1.93074 1.92166 1.88571 2.09321 2.06680 2.12313 2.09490 2.08846 2.09981 2.09686 2.08773 2.09857 1.94729 1.85642 1.94724 1.90819 1.89620 1.90779 -2.92828 -0.77646 1.31062 0.25343 -2.88326 -0.97563 1.11750 -3.08786 -0.82033 -2.91924 1.30826 0.27863 -2.87104 3.11161 -1.07305 1.01489 -1.06521 3.13844 1.05941 -2.47089 1.67399 -0.40185 1.55424 -0.58406 -2.65991 2.95723 0.88505 -1.19798 -1.07075 3.14026 1.05722 1.08592 -0.99605 3.11359 -0.99040 -3.07237 1.03727 3.13744 1.05547 -1.11807 -3.00912 -0.82934 1.18087 -0.92343 1.25635 -3.01662 1.24475 -2.85865 -0.84843 -3.07168 1.07888 -0.99491 1.12898 -1.00364 -3.07743 -1.01966 3.13091 1.05712 1.07149 3.09377 -1.05157 3.11535 -1.14555 0.99229 -0.99711 1.02517 -3.12017 0.02089 -3.11250 -3.12572 0.02409 3.12430 -0.01074 -0.01246 3.13568 3.13417 0.00275 -0.01532 3.13644 3.08875 0.99585 -1.08721 -1.12398 3.06630 0.98324 0.90341 -1.18950 3.01063 -0.00780 3.14012 3.12706 -0.00821 -0.00489 -3.13855 3.12620 -0.00747 0.01654 -3.13303 -3.13142 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.007284 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463406e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 7 11 6 29 9 12 15 19 8 13 28 7 8 10 9 20 21 22 23 24 25 26 27 12 14 16 15 30 31 17 32 33 34 18 35 18 36 37 38 39 40 1.4976 1.4163 1.4786 0.9943 1.4824 1.4099 1.4644 1.4603 1.4782 1.4801 1.0285 1.549 1.5624 1.5327 1.5335 1.1068 1.1115 1.1049 1.0999 1.1059 1.1037 1.1027 1.1035 1.4211 1.4093 1.4099 1.534 1.1049 1.1148 1.4121 1.0949 1.1158 1.1117 1.4114 1.0945 1.4165 1.0948 1.0949 1.1114 1.1013 1.1115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 9 15 8 8 13 2 2 2 7 7 8 1 1 1 6 6 9 5 5 5 6 6 21 3 3 3 7 7 23 6 6 6 25 25 26 1 1 12 3 3 11 5 5 5 15 15 30 11 11 17 4 4 4 13 13 33 12 12 18 14 14 18 16 16 17 4 4 4 38 38 39 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 12 19 13 28 28 7 8 10 8 10 10 6 9 20 9 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 12 14 14 11 16 16 15 30 31 30 31 31 17 32 32 13 33 34 33 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 114.6221 107.0542 113.7044 112.3138 116.7326 111.1556 111.4899 109.3092 108.4397 106.321 110.0074 111.9483 110.684 104.8695 108.743 108.3438 114.8263 109.741 110.0255 112.4164 112.5163 109.2831 108.2425 106.9146 107.1875 110.5888 104.4641 109.7859 111.6475 110.3114 109.894 109.7323 112.1698 108.834 109.6918 108.8275 107.5036 121.7311 118.0843 120.184 121.9766 118.1512 119.8706 109.8383 108.541 114.0367 108.7041 108.4266 107.1502 119.8275 118.6883 121.4831 106.9237 110.1192 111.0475 110.626 110.1009 108.0413 119.9294 118.4175 121.6504 120.03 119.6586 120.3104 120.1425 119.6172 120.2388 111.5701 106.363 111.569 109.3342 108.6419 109.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 29 29 29 12 12 12 9 9 19 19 19 15 15 15 13 13 13 28 28 28 8 8 8 28 28 28 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 8 8 8 1 1 1 6 6 6 20 20 20 1 1 14 14 1 1 12 12 3 3 11 11 5 5 5 30 30 30 31 31 31 11 11 32 32 12 12 35 35 14 14 36 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 11 11 6 6 6 9 9 9 12 12 15 15 15 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 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 10 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 9 20 12 14 7 8 10 7 23 24 11 16 13 33 34 38 39 40 6 21 22 6 21 22 15 30 31 15 30 31 1 9 20 1 9 20 1 9 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 3 23 24 3 23 24 3 23 24 3 16 3 16 17 32 17 32 18 35 18 35 4 33 34 4 33 34 4 33 34 18 36 18 36 17 37 17 37 16 37 16 -167.7871 -44.4998 75.0698 14.5344 -165.1889 -55.9729 63.9597 -176.9887 -47.0058 -167.2617 74.9462 15.972 -164.495 178.2427 -61.5184 58.1102 -61.0654 179.7837 60.6619 -141.6495 95.8319 -23.1106 88.9506 -33.568 -152.5105 169.3774 50.6542 -68.6953 -61.3821 179.8948 60.5453 62.2887 -56.9954 178.4715 -56.6756 -175.9597 59.5072 179.8199 60.5357 -63.9974 -172.3651 -47.4659 67.7126 -52.8695 72.0296 -172.7919 71.37 -163.7309 -48.5524 -176.0099 61.8008 -57.0242 64.6841 -57.5052 -176.3302 -58.4388 179.372 60.547 61.3988 177.2575 -60.244 178.4997 -65.6415 56.857 -57.1171 58.7417 -178.7598 1.1848 -178.3403 -179.0976 1.3773 179.0159 -0.6095 -0.7118 179.6627 179.5806 0.1635 -0.8762 179.7066 176.9563 57.0423 -62.3064 -64.4211 175.665 56.3162 51.743 -68.171 172.4803 -0.4471 179.9141 179.1676 -0.4712 -0.2799 -179.8261 179.1179 -0.4283 0.9471 -179.5095 -179.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794064 0.000000 2.881645 4.190071 0.000000 6.630253 7.170240 8.708765 0.000000 3.469758 3.710527 5.342907 3.680091 0.000000 2.387701 1.436435 3.771484 6.156897 2.515686 0.000000 1.434184 2.395133 2.423594 6.603999 3.063290 1.521650 0.000000 2.849103 2.381861 4.972946 4.791622 1.457707 1.543677 2.549941 0.000000 2.418755 2.856326 1.431146 8.083515 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2.529309 4.887916 5.009411 0.000000 2.716626 2.645025 2.128435 8.640864 5.017375 2.837430 2.179884 4.251253 1.105882 3.448325 3.048242 2.815128 6.439847 4.329146 7.273766 4.014691 5.184279 5.058107 9.640983 3.096238 4.400544 4.937426 1.805689 0.000000 4.160351 3.379473 4.674144 5.341034 2.789170 2.170234 2.835330 2.768457 3.521481 1.103740 5.254183 5.454547 3.587795 6.472194 4.181288 6.791036 7.634899 7.769353 6.273538 2.668711 3.824495 2.938490 3.150973 4.130797 0.000000 4.164263 2.697593 4.148165 7.092240 4.119407 2.200161 2.814324 3.523890 2.776063 1.102661 5.145313 5.136056 5.140169 6.473318 5.914956 6.462413 7.567851 7.562454 8.071014 3.200335 4.340691 3.692604 2.244417 3.020513 1.803968 0.000000 4.572014 2.608005 5.502302 6.155418 3.534807 2.158464 3.498646 2.771951 4.088193 1.103465 5.841648 6.217464 4.182670 6.994753 5.209772 7.615783 8.262731 8.531944 7.300079 3.841218 3.680698 2.420941 3.854435 4.240879 1.794987 1.779159 0.000000 2.961238 4.200179 4.946022 4.018337 1.028507 2.989074 2.911802 2.083370 4.401987 3.841281 3.914319 4.786158 2.089019 4.495367 2.706970 5.932192 5.706900 6.324710 5.052469 2.422242 2.347111 2.947153 4.846556 5.062531 3.519340 4.719523 4.399409 0.000000 2.384839 0.994254 4.329012 7.562390 3.964680 2.009230 2.587398 2.644000 3.191792 3.271671 3.530607 4.342649 5.156319 4.342211 6.419316 5.630981 5.626847 6.173513 8.826906 3.597501 2.348134 3.088684 3.905847 2.755806 4.133981 3.591013 3.532181 4.171108 0.000000 5.301430 4.884887 7.094086 2.673812 2.109911 3.837539 4.757190 2.705349 6.098050 3.795695 6.552877 7.326572 1.104919 7.277009 2.158948 8.615344 8.578919 9.174035 4.023841 4.447867 3.473842 2.326453 6.153117 6.618865 3.336816 4.872129 3.645335 2.982406 5.272700 0.000000 5.091873 5.357594 7.336753 2.568004 2.185792 4.403925 5.040844 2.925485 6.546294 4.918136 6.219166 7.224534 1.114770 6.612455 2.162617 8.396480 7.882982 8.686682 3.965128 4.725375 3.157381 2.897442 6.867270 7.046556 4.579497 6.001903 4.930713 2.516909 5.420132 1.786051 0.000000 2.617710 5.042738 4.632234 8.091071 5.033876 4.894464 4.078352 4.762293 4.802188 6.365060 2.160177 3.436621 6.180613 1.094882 6.911776 3.926624 2.192604 3.452036 9.056728 4.392838 3.991141 5.728719 5.853163 4.886449 6.648152 6.776378 7.024320 4.300745 4.241804 6.975740 6.113804 0.000000 5.404460 6.485062 6.891084 2.124516 2.710892 5.154308 5.148618 4.158464 6.500392 5.476518 6.148299 6.825315 2.191838 6.594715 1.115831 7.792508 7.601137 8.141633 2.710235 4.337699 4.595031 4.583604 6.684670 7.322404 4.734421 6.384710 5.892460 2.510266 6.597119 3.093579 2.565846 6.391409 0.000000 5.740725 6.184481 6.813466 2.132954 2.743316 4.783332 5.022318 4.073338 6.209158 4.588576 6.643067 7.110410 2.181992 7.406437 1.111671 8.210952 8.476791 8.833524 2.695828 4.210137 4.879576 4.266446 6.109422 7.055875 3.653686 5.443101 4.918058 3.097571 6.564068 2.475449 3.089227 7.344143 1.802560 0.000000 4.632051 6.653416 2.611070 10.387507 7.270164 6.316370 4.822973 7.223952 4.050772 7.055467 3.432114 2.157437 8.679431 3.926189 8.939659 1.094497 3.453257 2.193458 10.985903 4.892033 7.161462 8.246017 4.597884 4.378084 7.190090 6.754989 8.086395 6.715798 6.380883 9.295532 9.214212 5.020623 8.456006 8.735011 0.000000 4.594464 7.159450 5.330347 10.072179 7.215397 7.009429 5.853827 7.117913 6.101988 8.363940 3.431346 3.920976 8.387935 2.173130 8.854602 3.443947 1.094813 2.184129 10.827830 6.032113 6.459274 8.142888 7.111431 6.203526 8.581729 8.574215 9.166192 6.373776 6.393313 9.253318 8.384994 2.525682 8.152281 9.189647 4.363775 0.000000 5.332530 7.796673 4.589351 11.066238 8.108824 7.558502 6.129640 8.089011 5.823568 8.636457 3.916813 3.432078 9.424924 3.443131 9.710571 2.172157 2.183412 1.094871 11.674245 6.215577 7.710427 9.161409 6.632687 6.016326 8.794030 8.566352 9.595550 7.337992 7.236401 10.218613 9.695237 4.362181 9.032464 9.768629 2.526922 2.520419 0.000000 8.162874 8.633257 9.184755 2.135590 5.106041 7.270117 7.523949 6.427652 8.683240 6.973012 8.982374 9.440715 4.105810 9.602848 2.725518 10.424412 10.581397 10.956199 1.111355 6.661917 7.143808 6.450983 8.522076 9.560370 6.000700 7.800109 7.151920 5.347257 9.006401 4.242605 4.580671 9.472393 3.120228 2.516711 10.910571 11.188683 11.812290 0.000000 8.913538 9.348840 10.367640 2.061916 5.754176 8.103678 8.497567 6.983191 9.809755 7.989137 9.793616 10.458548 4.471114 10.233096 3.350796 11.452350 11.257164 11.823009 1.101346 7.737685 7.523571 6.883748 9.782873 10.599763 7.144816 8.934684 8.023005 5.964803 9.623041 4.620393 4.518031 9.918117 3.690567 3.688040 12.058087 11.739461 12.689802 1.805143 0.000000 7.929216 8.862735 9.228683 2.135713 5.093495 7.525822 7.605527 6.494202 8.887245 7.591982 8.615767 9.214790 4.123750 8.985375 2.722420 10.080688 9.882577 10.389964 1.111532 6.733441 6.967037 6.684112 8.934968 9.756871 6.713909 8.486114 7.865811 5.028521 9.042452 4.648973 4.266137 8.753302 2.527087 3.080696 10.667801 10.343261 11.192055 1.805644 1.805025 0.000000 0.5304810 0.1674200 0.1450697 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= 223 223 223 223 223 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 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= 12246 NPrTT= 61887 LenC2= 10531 LenP2D= 33267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.181893137359 -900.262837212676 -0.080944075316 -900.477416004444 -0.214578791768 -900.497963068648 -0.020547064204 -900.512322423227 -0.014359354579 -900.513726334112 -0.001403910886 -900.513749628735 -0.000023294623 -900.513756942056 -0.000007313321 -900.513461218976 0.000295723080 -900.513462005693 -0.000000786717 -900.513461787213 0.000000218481 -900.513462327832 -0.000000540619 -900.513462337590 -0.000000009758 -900.513462338126 -0.000000000537 -900.513462338258 -0.000000000132 -900.513462338254 0.000000000005 -900.513462338 16 8.976101817978e+02 -5.074131135580e+03 1.790567308807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01783246e-01 6.06836587e-01 -4.49208320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017371469 -0.003464850 0.021628214 -0.006280041 -0.028148057 0.007163005 -0.009665978 -0.005899221 -0.024007188 0.007646505 -0.001430320 0.028279265 0.001821834 -0.009328748 -0.009348985 0.019139347 -0.001314590 -0.006951967 0.009169089 -0.015207866 -0.015558165 -0.000096302 -0.002827298 -0.002213250 0.002928561 -0.017206090 -0.002112290 0.002391543 -0.004204286 0.003195607 -0.009854837 0.018904338 0.011993495 -0.014065779 0.011292628 -0.006159796 0.009351620 0.004884030 -0.001182318 0.000376926 0.007952793 0.005760838 -0.007391434 -0.008980240 -0.001480488 -0.008800146 0.005182867 -0.003447768 0.000004453 0.009236726 0.008135867 -0.009257124 0.004433476 -0.005391295 0.010049335 0.007082047 -0.000948380 0.001738556 0.000833738 -0.008440950 -0.008881754 0.005878393 0.010558632 0.002221371 -0.005433693 -0.001986796 0.002656713 -0.002176881 -0.003030682 0.003496326 -0.003223946 0.008216633 0.001970226 0.003765541 -0.003257261 -0.006813417 -0.001337590 -0.000276279 0.005034645 0.000915523 0.002630769 -0.005623898 0.007124982 -0.005968369 -0.006055850 0.011427604 0.013408810 0.002280385 -0.005447855 0.000136987 0.000405126 0.008920706 0.010667961 0.005643078 -0.001690802 0.003114649 -0.009601607 0.006993839 -0.006796918 -0.000797565 -0.007088517 -0.008976841 -0.000815937 -0.005143468 -0.004222932 -0.000524611 0.004816851 0.003678603 -0.004887034 0.003049821 -0.001904304 0.004183392 -0.003566708 -0.011117520 0.003886182 0.001654252 0.004053392 -0.004353370 0.008770870 -0.007841982 0.028279265 0.008504667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.534924288583 -900.534957913249 -0.000033624667 -900.534957476016 0.000000437233 -900.534958150847 -0.000000674831 -900.534958169055 -0.000000018207 -900.534958177413 -0.000000008358 -900.534958177799 -0.000000000387 -900.534958177811 -0.000000000012 -900.534958177811 0.000000000000 -900.534958178 9 8.961948866228e+02 -5.028611800589e+03 1.768967788891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85935 0.94050 0.92800 1.11003 1.17161 1.14027 0.31523 0.36755 0.36412 1.13237 0.85941 0.94416 0.93519 1.20520 1.12512 1.10225 0.42149 0.39513 0.33968 1.13237 0.85931 0.94804 0.90970 1.20707 1.05310 1.15828 0.38197 0.24195 0.36783 1.13239 0.85940 0.94564 0.90708 0.99634 1.25658 1.15600 0.22136 0.41190 0.38835 1.15930 0.83110 0.82579 0.76011 0.90706 0.96888 1.18073 0.09202 0.15791 0.44534 1.17452 0.81383 0.74399 0.49537 0.84329 0.83683 0.81013 -0.03759 0.03984 -0.01270 1.17444 0.81395 0.74428 0.57405 0.88335 0.85741 0.80839 0.08422 0.12129 0.05611 1.17434 0.81415 0.73104 0.65565 0.90047 0.85961 0.86865 0.13166 0.14680 0.16785 1.17437 0.81407 0.74184 0.64471 0.83555 0.82835 0.93539 0.10482 0.08749 0.19776 1.17420 0.81425 0.72392 0.71423 0.91793 0.90079 0.90748 0.22011 0.18923 0.19627 1.17437 0.81402 0.76868 0.26667 0.78506 0.86067 0.91267 0.07518 0.03762 0.05912 1.17437 0.81402 0.76921 0.26721 0.90366 0.81178 0.84468 0.02074 0.05121 0.09342 1.17433 0.81424 0.73447 0.62104 0.78681 0.93696 0.90885 0.05269 0.19553 0.15132 1.17435 0.81410 0.74861 0.55583 0.88159 0.85003 0.89659 0.12969 0.13384 0.19329 1.17444 0.81415 0.74679 0.60659 0.72055 0.93180 0.92322 0.04234 0.15548 0.14946 1.17434 0.81410 0.74898 0.56212 0.85748 0.86443 0.90609 0.15939 0.11289 0.17732 1.17440 0.81419 0.75283 0.52587 0.85641 0.86839 0.88467 0.08127 0.18174 0.08783 1.17440 0.81418 0.75329 0.52469 0.87622 0.85978 0.87250 0.17796 0.13610 0.03470 1.17437 0.81435 0.74876 0.65772 0.90812 0.88106 0.83922 0.18171 0.15487 0.13547 0.51192 0.21666 0.51314 0.26142 0.51378 0.26317 0.51406 0.25122 0.50856 0.25287 0.50575 0.26226 0.51216 0.26147 0.50845 0.25737 0.50625 0.22969 0.48277 0.17230 0.51523 0.25967 0.51232 0.27926 0.51203 0.24275 0.51420 0.31003 0.51335 0.28364 0.51131 0.23836 0.51563 0.25550 0.51561 0.25506 0.51242 0.28557 0.51395 0.25187 0.51244 0.28704 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.328986 -0.460002 -0.259632 -0.275038 -0.328245 0.292492 -0.117489 -0.450221 -0.364348 -0.758416 0.245943 0.249715 -0.376250 -0.377920 -0.264824 -0.377146 -0.227589 -0.223845 -0.495659 0.271421 0.225440 0.223042 0.234716 0.238566 0.231988 0.226372 0.234181 0.264063 0.344927 0.225103 0.208414 0.245216 0.175766 0.203014 0.250330 0.228865 0.229325 0.202008 0.234182 0.200519 0.00000 3.44551448e-01 6.97919988e-01 -3.16608996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8758 1.7739 -0.8047 2.1357 -114.8743 -113.5086 -111.6911 0.1193 -8.6576 2.6982 -1.5163 -0.1506 1.6669 0.1193 -8.6576 2.6982 -54.7290 35.2701 18.5834 -8.2314 49.4695 -51.0022 -2.9955 8.0344 -11.9401 -18.0177 -7191.0309 -2069.3179 -753.5429 115.9009 -154.5552 60.5402 123.1116 52.7371 43.8011 -1353.7752 -1287.7031 -451.8347 -109.0929 -22.9037 21.9290 0 -900.5349582 4.714E-9 1.81E-5 -1.1273683,-0.1119515,1.2393198,0.0887187,-6.4366803,2.0060626 C01 [X(C14H21N1O4)] 0.3445514 0.69792 -0.316609 @ -0.000029108 0.000019931 -0.000012243 0.000040419 0.000029368 -0.000008782 0.000007914 0.000003229 0.000039741 -0.000005533 0.000009738 -0.000020565 -0.000015181 0.000004663 -0.000081932 -0.000032511 -0.000055967 0.000019426 -0.000012640 -0.000006516 -0.000018314 -0.000009999 -0.000015553 0.000071383 0.000017414 0.000053816 -0.000009477 -0.000003972 0.000020496 -0.000007576 0.000036086 -0.000021409 0.000031327 -0.000006955 -0.000021970 -0.000048351 0.000011063 0.000000232 0.000014157 -0.000015258 0.000001747 -0.000007633 0.000021967 -0.000004833 0.000012510 0.000005778 0.000011859 0.000015897 0.000009570 0.000002835 0.000014645 -0.000009597 -0.000004572 -0.000011534 -0.000016006 -0.000012745 0.000032896 0.000010573 0.000001423 -0.000002838 0.000004717 0.000001603 -0.000017202 -0.000000784 -0.000002085 -0.000004588 0.000004434 -0.000019274 0.000003843 -0.000007546 -0.000012443 -0.000006860 0.000001059 0.000006241 -0.000001826 -0.000003165 0.000001390 -0.000012767 -0.000004103 -0.000004172 0.000000954 0.000003473 0.000010617 0.000012168 -0.000011057 -0.000004768 -0.000001685 0.000009034 -0.000000131 -0.000009945 -0.000002674 -0.000005688 0.000011951 0.000001032 -0.000002932 0.000004422 -0.000002726 0.000009428 -0.000000773 -0.000001179 -0.000002946 0.000001223 -0.000000430 0.000001958 -0.000003034 -0.000001144 -0.000001661 0.000002813 0.000000699 0.000001421 0.000001742 0.000000968 0.000004440 -0.000006057 0.000003773 -0.000002917 -0.000000521 0.000001597 0.000006148 0.000003409 246.15409999999986 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000026146 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000026146-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 000026146 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000238 0.000070 0.095952 0.027418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.240828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.9141554705 232 540 232 72 72 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 0 246.15409999999986 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833898 0.000000 2.912722 4.342966 0.000000 6.940182 7.307058 8.564314 0.000000 3.323469 3.789752 5.220702 3.723043 0.000000 2.415118 1.478575 3.888489 6.086065 2.527401 0.000000 1.497596 2.469867 2.479470 6.544706 2.939297 1.549000 0.000000 2.829484 2.467530 5.023403 4.923312 1.478239 1.562402 2.548839 0.000000 2.463787 2.993390 1.482368 7.912020 4.412343 2.597243 1.533487 3.950646 0.000000 3.809566 2.410236 4.468997 6.095002 3.128447 1.532747 2.554123 2.546005 3.108224 0.000000 1.416337 4.047831 2.475729 7.912590 4.485553 3.720671 2.452803 4.212838 2.785323 4.979104 0.000000 2.478419 4.656311 1.409878 8.644858 5.287239 4.283882 2.810654 5.110120 2.421894 5.235759 1.421070 0.000000 4.752227 4.935717 6.668246 2.409426 1.480137 3.786168 4.403233 2.518816 5.846513 4.076314 5.897992 6.735052 0.000000 2.423125 5.049228 3.755109 8.412511 5.225269 4.837268 3.739348 5.007769 4.184364 6.211137 1.409310 2.453456 6.504127 0.000000 5.601638 6.172669 7.106632 1.464372 2.466784 4.856551 5.152376 3.830899 6.501527 4.953252 6.537048 7.206131 1.533995 7.127006 0.000000 3.757215 6.013021 2.418948 9.728610 6.542594 5.692569 4.210412 6.459426 3.711302 6.619569 2.450112 1.409916 7.951076 2.831994 8.299135 0.000000 3.720579 6.319150 4.235603 9.531848 6.498138 6.119955 4.879921 6.381269 5.038766 7.415543 2.441253 2.826181 7.763167 1.412061 8.239154 2.450810 0.000000 4.237729 6.729069 3.715781 10.132793 7.065535 6.476513 5.066448 7.001280 4.849637 7.588776 2.821951 2.442481 8.405421 2.449979 8.764768 1.411422 1.416502 0.000000 7.981577 8.553535 9.318547 1.460264 4.891175 7.245766 7.530079 6.208058 8.812843 7.154055 8.816516 9.424431 3.744316 9.301519 2.429104 10.404205 10.303247 10.810746 0.000000 2.123929 3.428583 2.713559 5.875973 2.573029 2.186899 1.106787 2.779797 2.176915 2.834861 2.828183 3.056510 3.978167 4.027192 4.430400 4.338560 5.072651 5.195663 6.721312 0.000000 2.545499 2.595147 5.200911 5.474972 2.163076 2.182582 2.870517 1.111460 4.257975 3.476717 3.882636 5.008847 3.111388 4.422063 4.449377 6.285368 5.830432 6.629859 6.786548 3.266496 0.000000 3.857215 2.736796 5.949017 4.863799 2.117727 2.160195 3.480749 1.104906 4.744017 2.654955 5.263151 6.137181 2.567845 6.041803 4.016785 7.506979 7.431354 8.070133 6.230684 3.739949 1.783801 0.000000 3.436742 3.449622 2.054662 7.961316 4.703656 2.922677 2.192195 4.355080 1.099883 2.854125 3.821350 3.298980 6.035737 5.229357 6.576082 4.467888 6.033326 5.718288 8.784869 2.529309 4.887916 5.009412 0.000000 2.716626 2.645025 2.128435 8.640864 5.017375 2.837431 2.179884 4.251253 1.105883 3.448326 3.048242 2.815129 6.439847 4.329146 7.273767 4.014692 5.184279 5.058107 9.640983 3.096238 4.400544 4.937427 1.805690 0.000000 4.160351 3.379473 4.674145 5.341033 2.789169 2.170234 2.835331 2.768457 3.521481 1.103740 5.254183 5.454547 3.587795 6.472194 4.181287 6.791036 7.634899 7.769353 6.273539 2.668711 3.824495 2.938491 3.150972 4.130797 0.000000 4.164264 2.697592 4.148165 7.092240 4.119407 2.200161 2.814324 3.523890 2.776063 1.102662 5.145313 5.136056 5.140170 6.473318 5.914956 6.462413 7.567851 7.562454 8.071015 3.200335 4.340691 3.692604 2.244417 3.020513 1.803968 0.000000 4.572014 2.608005 5.502302 6.155417 3.534806 2.158464 3.498646 2.771951 4.088193 1.103464 5.841648 6.217464 4.182669 6.994752 5.209771 7.615783 8.262730 8.531944 7.300079 3.841217 3.680697 2.420941 3.854436 4.240879 1.794988 1.779160 0.000000 2.961239 4.200179 4.946023 4.018337 1.028507 2.989074 2.911802 2.083370 4.401988 3.841281 3.914319 4.786158 2.089020 4.495367 2.706970 5.932193 5.706900 6.324710 5.052470 2.422242 2.347111 2.947153 4.846556 5.062532 3.519340 4.719524 4.399409 0.000000 2.384839 0.994254 4.329013 7.562389 3.964679 2.009230 2.587397 2.643999 3.191793 3.271670 3.530606 4.342649 5.156318 4.342211 6.419315 5.630981 5.626846 6.173513 8.826906 3.597501 2.348133 3.088683 3.905848 2.755806 4.133981 3.591013 3.532181 4.171108 0.000000 5.301430 4.884887 7.094086 2.673811 2.109911 3.837539 4.757191 2.705350 6.098050 3.795695 6.552876 7.326572 1.104918 7.277008 2.158948 8.615344 8.578919 9.174036 4.023841 4.447866 3.473841 2.326453 6.153117 6.618865 3.336817 4.872130 3.645334 2.982406 5.272700 0.000000 5.091874 5.357595 7.336754 2.568004 2.185792 4.403925 5.040844 2.925485 6.546295 4.918136 6.219166 7.224533 1.114769 6.612455 2.162616 8.396480 7.882982 8.686683 3.965128 4.725375 3.157382 2.897443 6.867270 7.046556 4.579497 6.001904 4.930712 2.516908 5.420131 1.786050 0.000000 2.617710 5.042739 4.632234 8.091071 5.033877 4.894464 4.078352 4.762294 4.802189 6.365060 2.160177 3.436621 6.180613 1.094882 6.911776 3.926624 2.192604 3.452037 9.056728 4.392838 3.991141 5.728720 5.853164 4.886449 6.648152 6.776378 7.024320 4.300745 4.241804 6.975740 6.113804 0.000000 5.404459 6.485062 6.891084 2.124515 2.710892 5.154308 5.148618 4.158465 6.500391 5.476518 6.148299 6.825315 2.191838 6.594714 1.115831 7.792508 7.601137 8.141633 2.710236 4.337699 4.595030 4.583604 6.684670 7.322404 4.734421 6.384710 5.892459 2.510266 6.597118 3.093579 2.565845 6.391409 0.000000 5.740725 6.184481 6.813467 2.132953 2.743316 4.783332 5.022319 4.073338 6.209158 4.588577 6.643067 7.110410 2.181992 7.406437 1.111671 8.210953 8.476791 8.833524 2.695828 4.210137 4.879575 4.266446 6.109422 7.055875 3.653686 5.443102 4.918058 3.097571 6.564068 2.475449 3.089227 7.344143 1.802560 0.000000 4.632051 6.653416 2.611069 10.387507 7.270164 6.316370 4.822973 7.223952 4.050771 7.055467 3.432114 2.157438 8.679431 3.926189 8.939658 1.094498 3.453257 2.193458 10.985904 4.892034 7.161462 8.246017 4.597884 4.378083 7.190090 6.754989 8.086395 6.715799 6.380883 9.295532 9.214212 5.020623 8.456006 8.735011 0.000000 4.594464 7.159450 5.330348 10.072179 7.215397 7.009430 5.853827 7.117914 6.101988 8.363940 3.431347 3.920976 8.387935 2.173131 8.854602 3.443947 1.094814 2.184130 10.827830 6.032114 6.459274 8.142888 7.111431 6.203526 8.581729 8.574216 9.166192 6.373776 6.393313 9.253318 8.384994 2.525681 8.152281 9.189647 4.363775 0.000000 5.332530 7.796672 4.589351 11.066237 8.108823 7.558502 6.129639 8.089010 5.823567 8.636457 3.916813 3.432078 9.424924 3.443131 9.710570 2.172156 2.183411 1.094871 11.674245 6.215577 7.710425 9.161409 6.632687 6.016325 8.794030 8.566352 9.595549 7.337991 7.236400 10.218613 9.695237 4.362180 9.032463 9.768629 2.526922 2.520418 0.000000 8.162875 8.633258 9.184756 2.135590 5.106042 7.270118 7.523950 6.427654 8.683241 6.973013 8.982375 9.440715 4.105811 9.602848 2.725519 10.424413 10.581398 10.956200 1.111356 6.661918 7.143809 6.450984 8.522076 9.560371 6.000701 7.800111 7.151921 5.347258 9.006401 4.242606 4.580672 9.472394 3.120229 2.516712 10.910572 11.188684 11.812290 0.000000 8.913538 9.348840 10.367640 2.061916 5.754176 8.103678 8.497568 6.983192 9.809755 7.989137 9.793616 10.458547 4.471114 10.233096 3.350796 11.452350 11.257163 11.823009 1.101345 7.737685 7.523571 6.883749 9.782873 10.599763 7.144816 8.934685 8.023005 5.964803 9.623040 4.620393 4.518031 9.918117 3.690567 3.688039 12.058087 11.739461 12.689801 1.805143 0.000000 7.929216 8.862735 9.228683 2.135713 5.093495 7.525822 7.605527 6.494202 8.887245 7.591982 8.615767 9.214789 4.123750 8.985375 2.722420 10.080688 9.882577 10.389965 1.111532 6.733441 6.967037 6.684112 8.934968 9.756871 6.713908 8.486115 7.865811 5.028521 9.042452 4.648973 4.266137 8.753302 2.527087 3.080695 10.667801 10.343262 11.192055 1.805643 1.805024 0.000000 C14H21NO4 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 0 246.15409999999986 AuxInfo=1/0/N:10,19,18,17,16,14,13,15,9,8,12,11,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:40OOOONCCCCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s5s6;s3s7;s6;s1;s3s11;s5;s11;s4s13;s12;s14;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s5;s2;s13;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304810 0.1674200 0.1450697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10531 LenP2D= 33267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.228034530106 -900.293512930468 -0.065478400362 -900.495799298544 -0.202286368076 -900.517313957129 -0.021514658585 -900.533504177287 -0.016190220158 -900.535190501769 -0.001686324483 -900.535230232204 -0.000039730435 -900.535239915598 -0.000009683393 -900.534907914321 0.000332001277 -900.534908518161 -0.000000603840 -900.534908534873 -0.000000016712 -900.534909116457 -0.000000581584 -900.534909127244 -0.000000010788 -900.534909128124 -0.000000000879 -900.534909128229 -0.000000000105 -900.534909128206 0.000000000023 -900.534909128247 -0.000000000040 -900.534909128 17 8.961949709854e+02 -5.028611706590e+03 1.768967671006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606221. 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= 27028 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= 1.15D-14 1.00D-09 XBig12= 2.23D+02 6.47D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 5.21D+01 1.40D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.00D-01 4.60D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.08D-05 8.47D-04. 69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.54D-09 9.71D-06. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.02D-12 7.83D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.64D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.904 28.518 166.533 -4.056 14.474 148.033 289.622 60.791 276.883 -22.554 36.863 286.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3069.200S 2017-04-29T01:35:28.000+02:00 -18.80200 -18.79602 -18.76200 -18.76029 -13.98919 -9.96799 -9.96776 -9.96672 -9.96500 -9.96001 -9.94237 -9.93640 -9.92407 -9.92220 -9.90921 -9.90689 -9.90610 -9.90574 -9.88812 -0.99118 -0.95794 -0.93130 -0.92930 -0.82780 -0.78104 -0.73207 -0.69471 -0.68355 -0.67354 -0.64735 -0.62297 -0.60690 -0.58509 -0.55940 -0.54638 -0.52977 -0.51107 -0.49305 -0.46635 -0.46511 -0.44904 -0.43925 -0.43620 -0.42071 -0.41376 -0.40909 -0.39652 -0.39338 -0.38761 -0.38625 -0.37621 -0.37301 -0.35950 -0.35064 -0.34119 -0.33613 -0.33556 -0.32894 -0.32512 -0.31989 -0.31527 -0.30965 -0.29345 -0.28033 -0.27800 -0.26584 -0.26510 -0.22802 -0.21109 -0.20456 -0.18892 -0.17616 -0.03730 -0.02584 0.01461 0.03755 0.04715 0.06299 0.07713 0.08925 0.09298 0.09560 0.09917 0.10560 0.11190 0.11480 0.12569 0.12928 0.13554 0.13690 0.14247 0.14468 0.15113 0.15510 0.15976 0.16338 0.16782 0.17156 0.17489 0.17568 0.17917 0.18755 0.19546 0.20171 0.20814 0.21283 0.22408 0.22858 0.23602 0.24000 0.24113 0.24837 0.25362 0.25679 0.25906 0.27010 0.27577 0.28153 0.29143 0.30033 0.31199 0.31680 0.32798 0.33522 0.33583 0.34301 0.35082 0.35452 0.35662 0.35973 0.36892 0.37289 0.37989 0.38490 0.39382 0.40466 0.40798 0.41175 0.41527 0.43141 0.43535 0.44722 0.44937 0.45585 0.47086 0.47380 0.48908 0.50221 0.50520 0.52207 0.52829 0.58533 0.59664 0.60938 0.61996 0.62425 0.63902 0.64839 0.67586 0.68756 0.69826 0.72104 0.76684 0.79924 0.81941 0.83104 0.84410 0.85656 0.85857 0.86158 0.88784 0.89676 0.90660 0.91219 0.92632 0.94062 0.94868 0.95986 0.97065 0.97394 0.98285 0.98943 1.00447 1.00869 1.02259 1.05796 1.06211 1.07428 1.09273 1.09753 1.10534 1.11394 1.12169 1.13751 1.14376 1.15590 1.16460 1.18351 1.20614 1.21300 1.23526 1.25151 1.26626 1.28914 1.32053 1.37355 1.40253 1.47401 1.56842 1.71384 1.74956 1.78420 1.80478 22.28332 22.46438 22.49786 22.52702 22.53739 22.56279 22.57951 22.60459 22.61765 22.62687 22.65158 22.65994 22.66395 22.76943 31.50202 41.51913 41.54466 41.55587 41.56717 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.329036 -0.459941 -0.259692 -0.275047 -0.328181 0.292180 -0.117393 -0.450417 -0.364333 -0.758274 0.245806 0.249855 -0.376185 -0.377901 -0.264812 -0.377147 -0.227565 -0.223827 -0.495668 0.271456 0.225478 0.223079 0.234749 0.238542 0.231979 0.226424 0.234181 0.264046 0.344931 0.225106 0.208402 0.245226 0.175761 0.203014 0.250333 0.228856 0.229304 0.202008 0.234181 0.200522 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 O O O O N C C C C C C C C C C C C C C -0.329036 -0.115010 -0.259692 -0.275047 -0.064136 0.292180 0.154063 -0.001860 0.108959 -0.065691 0.245806 0.249855 0.057323 -0.132675 0.113964 -0.126814 0.001291 0.005477 0.141044 0.00000 3.49521795e-01 -7.22192764e-01 2.49475297e-01 1.98904101e+02 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