Gaussian 09 GINC-KIMIK2121 CBGUSER 000027094 EM64L-G09RevD.01 30-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 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16116.inp" -scrdir="/scratch/" chk=000027094.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027094 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 10 13 13 5 6 7 19 42 43 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 1.4216 1.3618 1.2212 1.4581 1.4639 1.464 1.4104 1.0114 1.0114 1.5266 1.0978 1.0929 1.5266 1.0933 1.0979 1.5203 1.0938 1.0982 1.5209 1.0967 1.0935 1.5209 1.0935 1.0965 1.0926 1.0969 1.0948 1.0948 1.0946 1.0949 1.0947 1.0947 1.4848 1.38 1.3799 1.3948 1.086 1.3949 1.0859 1.3949 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 5 5 6 19 19 42 3 3 3 8 8 20 3 3 3 9 9 22 3 3 3 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 6 7 7 42 43 43 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 116.0518 110.6166 110.6149 110.2901 120.0356 120.0363 119.9268 110.3076 111.5972 111.9117 110.278 104.7115 107.7947 110.3063 111.5897 111.4387 105.3109 110.0742 107.9213 110.6764 112.4807 112.039 104.5586 109.9778 106.783 111.3559 110.5282 112.4032 109.2831 105.3036 107.7612 111.3532 112.4765 110.6064 104.9169 109.3491 107.9193 108.742 105.7506 109.6061 112.4605 110.6351 109.5057 111.07 111.0318 110.3089 108.3081 108.0566 107.9517 111.0823 111.0158 110.3172 108.2935 108.065 107.9531 125.975 110.7639 123.2611 118.9086 118.9101 122.1812 118.904 121.7615 119.3342 118.9139 122.5145 118.5661 120.0091 119.3038 120.687 119.9996 119.3199 120.6802 120.0164 119.9915 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 42 42 43 43 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 30 31 2 14 8 20 21 8 20 21 9 22 23 9 22 23 10 24 25 10 24 25 17 18 17 18 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4 17 179.9953 -59.0158 58.9369 0.0067 -179.9389 -60.0006 62.9519 -176.1503 177.4948 -59.5527 61.3451 -179.9994 63.3063 -57.4185 -57.3054 -173.9997 65.2755 -58.2282 -174.7762 64.9156 179.0769 62.5289 -57.7794 -0.2576 179.8263 -179.8302 0.2537 -179.1199 -57.4492 62.994 57.1602 178.8309 -60.7259 -58.552 63.1187 -176.438 -179.1247 63.4325 -57.3177 -58.5883 -176.0312 63.2186 57.4974 -59.9455 179.3044 179.2589 62.4866 -60.3166 -59.3908 -176.1631 61.0337 54.9298 -61.8426 175.3542 -59.9214 60.6622 -179.7076 177.6873 -61.7292 57.901 62.1691 -177.2473 -57.6171 -59.867 60.6957 -179.6771 62.0674 -177.3699 -57.7427 177.5994 -61.8379 57.7893 149.9425 -30.1075 -30.0048 149.9452 179.9466 -0.2468 -0.0017 179.8049 -179.9393 -0.8097 0.009 179.1386 0.0013 179.97 -179.81 0.1586 -0.016 179.7904 -179.1803 0.6261 -179.9246 -0.0084 0.1072 -179.9766 179.932 0.0159 0.1282 -179.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 10774 LenP2D= 33466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00178 0.00226 0.00243 0.00337 0.00457 0.00496 0.00631 0.00659 0.00780 0.01536 0.01552 0.01832 0.01890 0.01982 0.02134 0.02149 0.02161 0.02209 0.02221 0.02239 0.02255 0.02367 0.03621 0.03657 0.04287 0.04395 0.04812 0.04864 0.04922 0.05191 0.05488 0.05532 0.05563 0.05568 0.05572 0.05579 0.05639 0.05772 0.06353 0.08010 0.08310 0.08957 0.09430 0.09599 0.11143 0.11682 0.12089 0.12469 0.12810 0.12998 0.13371 0.15295 0.15831 0.15882 0.15978 0.15993 0.15998 0.16000 0.16003 0.16004 0.16022 0.16048 0.16115 0.19180 0.20130 0.20214 0.21234 0.21686 0.22004 0.22928 0.22965 0.23440 0.23784 0.24103 0.24973 0.25002 0.25357 0.27888 0.28303 0.29716 0.29895 0.30350 0.30874 0.31055 0.32479 0.33579 0.33892 0.33933 0.34028 0.34064 0.34067 0.34238 0.34255 0.34265 0.34278 0.34279 0.34310 0.34403 0.34447 0.34550 0.34589 0.34870 0.35052 0.35135 0.35163 0.35277 0.35527 0.36655 0.38440 0.40032 0.40928 0.42542 0.43497 0.43785 0.45715 0.45742 0.46333 0.46490 0.48520 0.48950 0.51898 0.87914 RFO step: Lambda=-4.83990294D-08. 1 2 0.00132882 0.00000095 0.00000065 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.81303 2.65714 2.38050 2.80668 2.80456 2.79993 2.62836 1.92007 1.92003 2.91822 2.11699 2.09245 2.91780 2.09089 2.11726 2.89861 2.08732 2.10752 2.91794 2.09060 2.09353 2.91802 2.09406 2.09071 2.08861 2.08604 2.09155 2.09127 2.08819 2.09166 2.09141 2.08825 2.79585 2.68681 2.68670 2.64862 2.06974 2.65122 2.06678 2.70006 2.07259 2.69957 2.07280 2.01843 1.99321 1.98530 1.99005 2.10957 2.11033 2.06328 1.97308 1.94598 1.88761 1.90830 1.88986 1.85424 1.97111 1.88561 1.94910 1.89096 1.90722 1.85519 1.92079 1.91003 1.96470 1.89475 1.90914 1.86244 1.95864 1.88980 1.91462 1.92974 1.91147 1.85670 1.96022 1.91518 1.88924 1.91051 1.92883 1.85692 1.85881 1.90416 1.91160 1.96084 1.94075 1.88716 1.94116 1.94074 1.94087 1.87816 1.88090 1.87912 1.94214 1.94041 1.94084 1.87805 1.88018 1.87929 2.13066 1.96004 2.19249 2.06846 2.14219 2.07253 2.11158 2.06404 2.10756 2.10771 2.07609 2.09939 2.09943 2.09617 2.08759 2.10230 2.09515 2.08574 2.10496 2.10540 2.07283 -3.10353 -0.98324 1.07927 0.02023 -3.11978 -1.36263 0.79574 2.82819 2.59465 -1.53017 0.50229 2.62219 0.53102 -1.50314 -1.33733 2.85469 0.82053 -1.50582 2.69660 0.62873 2.44996 0.36919 -1.69868 -0.00003 3.14120 -3.14077 0.00046 3.11632 -1.03208 0.98734 0.93736 3.07214 -1.19162 -1.07580 1.05899 3.07842 3.12906 0.99984 -1.01984 -1.06602 3.08794 1.06826 0.94828 -1.18095 3.08256 3.10624 1.02246 -1.09545 -1.08688 3.11253 0.99462 0.93917 -1.14461 3.02067 -1.05049 1.04238 3.13627 3.12075 -1.06957 1.02432 1.08028 -3.11004 -1.01615 -1.04889 1.04427 3.13813 1.08298 -3.10704 -1.01318 3.12261 -1.06740 1.02646 3.14006 0.00158 0.00012 -3.13836 -3.13806 0.00245 0.00055 3.14106 3.13813 -0.00261 -0.00035 -3.14109 -0.00015 3.14092 -3.14063 0.00044 -0.00025 -3.14134 3.14048 -0.00061 3.14079 -0.00045 -0.00029 -3.14152 -3.14059 0.00065 0.00050 -3.14145 -0.00001 -0.00002 0.00004 -0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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0.00027 0.00018 0.00022 0.00015 -0.00009 -0.00018 -0.00010 0.00002 -0.00007 0.00001 0.00000 -0.00009 -0.00002 -0.00050 -0.00053 -0.00052 -0.00054 -0.00056 -0.00056 -0.00054 -0.00057 -0.00056 0.00039 0.00037 0.00042 0.00037 0.00034 0.00039 0.00042 0.00040 0.00044 0.00031 0.00013 0.00037 0.00019 -0.00017 -0.00008 0.00001 0.00010 0.00018 0.00013 0.00000 -0.00005 -0.00009 -0.00003 -0.00018 -0.00012 0.00008 -0.00001 0.00013 0.00004 -0.00006 0.00016 -0.00011 0.00011 0.00006 -0.00016 0.00015 -0.00007 0.00004 0.00000 0.00006 -0.00019 -0.00025 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00001 0.00002 -0.00001 0.00009 -0.00006 -0.00001 -0.00007 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00015 -0.00022 0.00014 0.00002 0.00004 -0.00006 0.00032 0.00006 -0.00017 -0.00004 -0.00018 -0.00001 0.00031 -0.00004 0.00008 -0.00020 -0.00010 -0.00008 0.00006 0.00021 -0.00018 0.00016 -0.00016 -0.00008 -0.00013 0.00008 0.00017 -0.00004 -0.00007 0.00000 -0.00017 0.00016 0.00005 -0.00006 0.00002 0.00002 -0.00009 0.00011 0.00002 -0.00009 0.00007 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00008 0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00004 -0.00003 0.00000 0.00004 -0.00006 0.00002 0.00003 -0.00007 0.00004 0.00003 0.00003 -0.00006 0.00096 0.00087 0.00092 0.00009 0.00007 0.00125 0.00148 0.00139 0.00111 0.00134 0.00126 0.00119 0.00128 0.00136 0.00116 0.00124 0.00132 -0.00141 -0.00177 -0.00170 -0.00155 -0.00191 -0.00184 0.00003 -0.00009 0.00023 0.00011 0.00022 0.00014 0.00027 -0.00006 -0.00014 0.00000 0.00008 0.00000 0.00013 0.00032 0.00041 0.00027 0.00033 0.00041 0.00027 0.00007 0.00016 0.00002 0.00054 0.00052 0.00055 0.00093 0.00091 0.00094 0.00084 0.00082 0.00085 -0.00080 -0.00080 -0.00080 -0.00079 -0.00079 -0.00079 -0.00072 -0.00072 -0.00073 0.00025 0.00025 0.00031 0.00029 0.00029 0.00035 0.00029 0.00029 0.00035 0.00040 0.00034 0.00038 0.00032 -0.00008 -0.00006 -0.00003 0.00000 0.00008 0.00010 0.00002 0.00005 -0.00002 -0.00007 -0.00005 -0.00009 0.00003 -0.00004 0.00001 -0.00006 -0.00004 0.00007 0.00000 0.00012 0.00004 -0.00007 0.00010 -0.00001 2.81308 2.65714 2.38056 2.80649 2.80431 2.79989 2.62833 1.92007 1.92004 2.91824 2.11704 2.09246 2.91782 2.09089 2.11735 2.89855 2.08732 2.10745 2.91796 2.09061 2.09349 2.91802 2.09405 2.09072 2.08862 2.08601 2.09153 2.09126 2.08817 2.09163 2.09139 2.08824 2.79577 2.68683 2.68672 2.64859 2.06974 2.65119 2.06679 2.70006 2.07259 2.69957 2.07280 2.01840 1.99336 1.98508 1.99019 2.10959 2.11037 2.06322 1.97340 1.94604 1.88744 1.90826 1.88967 1.85423 1.97142 1.88558 1.94918 1.89076 1.90712 1.85511 1.92084 1.91024 1.96452 1.89491 1.90898 1.86237 1.95851 1.88988 1.91479 1.92970 1.91140 1.85670 1.96005 1.91533 1.88929 1.91045 1.92885 1.85695 1.85872 1.90426 1.91162 1.96075 1.94082 1.88714 1.94116 1.94076 1.94089 1.87815 1.88089 1.87909 1.94206 1.94048 1.94082 1.87806 1.88019 1.87931 2.13063 1.96005 2.19251 2.06850 2.14223 2.07246 2.11161 2.06408 2.10749 2.10774 2.07605 2.09939 2.09947 2.09611 2.08761 2.10233 2.09508 2.08578 2.10499 2.10543 2.07276 -3.10256 -0.98238 1.08019 0.02032 -3.11971 -1.36138 0.79721 2.82959 2.59576 -1.52883 0.50355 2.62339 0.53230 -1.50178 -1.33617 2.85593 0.82185 -1.50723 2.69483 0.62702 2.44841 0.36728 -1.70052 0.00000 3.14111 -3.14054 0.00057 3.11653 -1.03194 0.98762 0.93730 3.07201 -1.19162 -1.07572 1.05899 3.07855 3.12938 1.00025 -1.01957 -1.06570 3.08835 1.06853 0.94835 -1.18079 3.08258 3.10678 1.02298 -1.09489 -1.08595 3.11344 0.99556 0.94002 -1.14379 3.02153 -1.05128 1.04159 3.13547 3.11996 -1.07035 1.02353 1.07956 -3.11076 -1.01687 -1.04865 1.04453 3.13844 1.08326 -3.10675 -1.01283 3.12290 -1.06711 1.02680 3.14046 0.00192 0.00050 -3.13804 -3.13814 0.00239 0.00052 3.14105 3.13821 -0.00251 -0.00032 -3.14104 -0.00017 3.14086 -3.14068 0.00035 -0.00022 -3.14137 3.14048 -0.00067 3.14075 -0.00038 -0.00029 -3.14141 -3.14055 0.00057 0.00060 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.005778 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358652e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 10 13 13 5 6 7 19 42 43 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 1.4886 1.4061 1.2597 1.4852 1.4841 1.4817 1.3909 1.0161 1.016 1.5443 1.1203 1.1073 1.544 1.1065 1.1204 1.5339 1.1046 1.1153 1.5441 1.1063 1.1078 1.5441 1.1081 1.1064 1.1052 1.1039 1.1068 1.1067 1.105 1.1069 1.1067 1.1051 1.4795 1.4218 1.4217 1.4016 1.0953 1.403 1.0937 1.4288 1.0968 1.4285 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 5 5 6 19 19 42 3 3 3 8 8 20 3 3 3 9 9 22 3 3 3 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 6 7 7 42 43 43 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 115.6476 114.2023 113.7495 114.0217 120.8692 120.9132 118.2175 113.0491 111.4964 108.152 109.3377 108.2808 106.2402 112.9365 108.0377 111.6752 108.3439 109.2756 106.2946 110.053 109.4368 112.5689 108.5614 109.3857 106.7101 112.2216 108.2776 109.6997 110.566 109.5192 106.381 112.3124 109.7317 108.2455 109.4644 110.5139 106.3939 106.5021 109.1002 109.5266 112.3477 111.1967 108.1265 111.2205 111.1963 111.2034 107.6104 107.7679 107.6656 111.2763 111.1773 111.2019 107.6045 107.7266 107.6754 122.0777 112.302 125.6202 118.5142 122.7382 118.7473 120.9848 118.2609 120.7542 120.7627 118.951 120.2863 120.2883 120.1015 119.6101 120.4527 120.0431 119.5042 120.6052 120.6307 118.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 42 42 43 43 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 30 31 2 14 8 20 21 8 20 21 9 22 23 9 22 23 10 24 25 10 24 25 17 18 17 18 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4 -177.819 -56.3356 61.8376 1.159 -178.75 -78.0728 45.5924 162.0436 148.6625 -87.6722 28.779 150.2406 30.4253 -86.1235 -76.6231 163.5615 47.0128 -86.2773 154.5036 36.0233 140.3723 21.1532 -97.3271 -0.002 179.9773 -179.9528 0.0265 178.5518 -59.1338 56.5706 53.7065 176.0209 -68.2747 -61.6385 60.6759 176.3803 179.2821 57.2867 -58.4325 -61.0787 176.9258 61.2067 54.3322 -67.6632 176.6176 177.9745 58.5825 -62.7644 -62.2734 178.3346 56.9877 53.8108 -65.5812 173.0718 -60.1884 59.7241 179.695 178.8058 -61.2817 58.6892 61.8956 -178.1919 -58.221 -60.0972 59.8324 179.8019 62.0501 -178.0203 -58.0508 178.9126 -61.1578 58.8117 179.9122 0.0905 0.0071 -179.8146 -179.7975 0.1403 0.0314 179.9693 179.8014 -0.1497 -0.0199 -179.971 -0.0086 179.9617 -179.9449 0.0254 -0.0143 -179.9852 179.9361 -0.0349 179.954 -0.0256 -0.0164 -179.996 -179.9426 0.037 0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302111 0.000000 3.687314 5.091376 0.000000 6.268489 6.405939 9.849372 0.000000 4.149658 5.134954 1.458080 10.303971 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9.784135 9.932467 2.493754 1.421797 0.000000 2.783963 3.717602 6.367093 3.728603 7.057732 7.266751 4.915718 8.324760 7.465912 4.272147 9.247202 8.652639 2.546642 1.421740 2.446886 0.000000 4.853965 4.301680 8.591319 2.449396 9.181090 9.646674 7.259433 10.229947 9.719997 6.196010 11.059586 10.995835 3.791897 2.457185 1.401587 2.827489 0.000000 4.186922 4.892499 7.730714 2.449477 8.407691 8.572951 6.264674 9.702671 8.740882 5.675009 10.585794 9.849729 3.826625 2.455630 2.823441 1.402966 2.458994 0.000000 5.065197 5.147440 8.763713 1.390866 9.400241 9.698258 7.337521 10.598262 9.808350 6.524873 11.445520 10.977270 4.333003 2.854206 2.454787 2.457771 1.428811 1.428549 0.000000 5.106497 6.517453 2.163401 11.134361 1.120263 2.686083 3.003870 2.187560 4.192623 4.045249 2.760028 5.161647 6.261636 7.382385 8.632455 7.487824 9.776440 8.777488 9.861085 0.000000 3.975422 4.975303 2.111079 10.041550 1.107275 3.405307 2.516905 2.164137 4.618874 2.879923 2.801634 5.934451 4.892622 6.109881 7.234471 6.471271 8.449902 7.803553 8.720972 1.781814 0.000000 5.768838 7.163598 2.108020 12.003087 2.533032 1.106453 3.402037 2.797037 2.164167 4.536049 4.032279 2.799208 6.966953 8.160628 9.431871 8.279722 10.614585 9.600752 10.710849 2.578085 3.610861 0.000000 5.015770 6.863263 2.164762 10.842244 3.002103 1.120408 2.692487 3.988899 2.186666 4.144934 5.169053 2.765512 6.363546 7.329207 8.695542 7.175487 9.738030 8.401961 9.626657 2.821117 3.821664 1.781910 0.000000 2.659180 4.646684 2.122397 8.494521 3.388063 2.511552 1.104564 4.631738 2.811518 2.156730 5.928174 4.028126 3.995414 4.892599 6.249204 4.812856 7.286156 6.092897 7.238201 3.771760 3.587195 3.589923 2.508602 0.000000 2.604831 4.603235 2.169670 8.410754 2.633124 3.094127 1.115250 4.132135 4.066599 2.175360 5.080982 5.291332 3.936684 4.818292 6.175467 4.732470 7.207028 6.010413 7.155451 2.824054 2.441239 3.903047 2.973771 1.781078 0.000000 5.390537 5.728437 2.759074 11.699245 2.163377 3.635475 3.888520 1.106298 4.383877 3.947005 2.192792 5.623079 6.076696 7.507683 8.473071 8.142407 9.821203 9.536634 10.321060 3.090924 2.477529 3.391741 4.561563 4.734831 4.415395 0.000000 6.264076 7.088869 2.762433 12.660999 2.182987 2.914143 4.207260 1.107846 3.840227 4.841475 2.180532 4.710644 7.214373 8.573320 9.690169 8.978238 10.984703 10.359644 11.308961 2.574293 3.084226 2.185493 3.739020 4.851161 4.656332 1.772715 0.000000 4.451202 5.904602 2.765463 10.124900 4.217932 2.183416 2.890358 4.917578 1.108129 3.635526 6.416825 2.180069 5.546024 6.538336 7.764111 6.595575 8.839235 7.827950 8.886416 4.669675 4.835784 3.084671 2.569633 2.217295 3.810532 4.920747 4.680046 0.000000 5.352751 6.345539 2.750171 11.420009 3.905379 2.162808 3.599951 4.023455 1.106358 4.150580 5.540399 2.192207 6.310343 7.532082 8.662096 7.840135 9.872626 9.156939 10.114832 4.507002 4.691655 2.481036 3.090320 3.430186 4.590453 3.904149 3.559466 1.773139 0.000000 2.124667 2.642895 2.749748 8.255294 3.003187 4.181134 2.205348 3.827506 4.759383 1.105247 4.776070 6.282221 2.697369 4.081649 5.104157 4.767392 6.413164 6.147441 6.878154 3.898977 2.362537 4.814626 4.704657 3.098009 2.581655 3.449752 4.629594 4.503579 4.688978 0.000000 2.129074 2.736772 2.764788 8.245967 3.744309 3.801285 2.189928 4.461851 3.778311 1.103884 5.760770 5.281161 2.743408 4.100011 5.138784 4.751119 6.433149 6.126698 6.874396 4.666412 3.590193 4.614097 4.421220 2.490155 3.101671 3.978863 4.922330 3.274916 3.634816 1.788657 0.000000 7.146288 7.992976 4.210528 13.172041 2.834811 4.669447 5.300711 2.201467 5.993571 5.942287 1.106798 6.828916 8.056081 9.294886 10.382125 9.623167 11.604276 10.927703 11.873918 2.570833 3.190674 4.037938 5.062866 6.170225 5.223491 3.117499 2.549210 6.706730 5.949156 5.423482 6.413122 0.000000 6.405649 6.819316 4.222208 12.261085 2.830726 5.166811 5.066387 2.201051 6.371098 5.249478 1.106651 7.504217 7.063262 8.331192 9.263091 8.860633 10.517141 10.163254 10.947407 3.101904 2.616275 4.813743 5.716063 6.096001 5.025671 2.559814 3.108850 6.893041 6.173865 4.464768 5.730183 1.786284 0.000000 7.542723 7.914682 4.717912 13.681839 3.527064 5.286913 5.911104 2.199908 6.312764 6.203959 1.105020 7.233802 8.247166 9.610780 10.558389 10.173351 11.869150 11.526980 12.334951 3.786682 3.807058 4.624413 5.980843 6.807854 6.099592 2.542679 2.524454 7.054274 5.948647 5.561838 6.436510 1.786762 1.785479 0.000000 6.627412 8.346448 4.214545 12.014170 5.309413 2.836590 4.671572 5.903474 2.202252 5.859141 7.207845 1.106859 7.871683 8.746833 10.056760 8.538577 11.031243 9.660638 10.869826 5.272552 6.200166 3.185276 2.577000 4.013471 5.224209 6.282182 5.303171 2.550427 3.117668 6.631222 5.719177 7.151244 7.923323 7.794925 0.000000 7.278555 8.675786 4.218684 13.139665 5.080812 2.832939 5.156814 5.193735 2.200904 6.205503 6.452780 1.106729 8.441282 9.527094 10.778834 9.548612 11.889606 10.781778 11.910457 5.147432 6.105731 2.614924 3.112291 4.805622 5.836577 5.530963 4.354198 3.108489 2.558060 6.772840 5.942092 6.460493 7.320922 6.820272 1.786328 0.000000 6.971343 8.298085 4.715617 12.401568 5.924551 3.527889 5.267574 6.216375 2.199948 6.099735 7.641202 1.105054 8.025636 8.992748 10.176945 8.996930 11.215447 10.151922 11.222435 6.179735 6.800101 3.806237 3.790128 4.634357 6.088764 6.320980 5.548195 2.522701 2.542710 6.867125 5.637089 7.800569 8.384013 8.056405 1.786368 1.785681 0.000000 4.048658 2.560345 7.510888 4.621093 8.025640 8.699350 6.394247 8.834712 8.750766 5.042438 9.655324 10.154221 2.667829 2.166971 1.095259 3.431580 2.175777 3.918491 3.453298 8.798420 7.277542 9.567198 9.023736 6.617521 6.550886 8.261041 9.617768 7.988732 8.688019 5.053771 5.111560 10.347928 9.104701 10.343108 10.391886 10.951107 10.372657 0.000000 2.420417 4.024703 5.642471 4.616664 6.374028 6.434623 4.162517 7.729203 6.702099 3.827591 8.681860 7.824602 2.766251 2.173222 3.434939 1.093695 3.921125 2.170752 3.450980 6.704608 5.883830 7.459016 6.238408 3.975335 3.897042 7.663791 8.319799 5.855692 7.188751 4.447923 4.412424 8.969425 8.378668 9.649276 7.630872 8.712508 8.231654 4.327720 0.000000 5.830977 4.962771 9.540707 2.689887 10.098398 10.629211 8.250782 11.075914 10.668263 7.107057 11.870295 11.961332 4.663347 3.449780 2.170087 3.924257 1.096768 3.454179 2.189285 10.733833 9.336131 11.579754 10.767932 8.306731 8.228548 10.604994 11.853798 9.791376 10.758312 7.250880 7.279441 12.461345 11.286063 12.636881 12.038090 12.850573 12.144366 2.511732 5.017889 0.000000 4.828537 5.854752 8.132095 2.688325 8.824513 8.848904 6.650508 10.201084 9.042904 6.289387 11.078959 10.035978 4.714511 3.448600 3.920316 2.170792 3.453605 1.096877 2.187987 9.075333 8.279517 9.887546 8.542773 6.379614 6.298342 10.135292 10.811034 8.123683 9.571341 6.831770 6.795704 11.325824 10.696823 12.063368 9.727942 10.982505 10.353876 5.015359 2.503698 4.362089 0.000000 7.141867 6.943424 10.857551 1.016055 11.469459 11.794246 9.437462 12.641321 11.860806 8.583027 13.443287 13.002849 6.298114 4.845686 4.056304 4.554463 2.663739 3.374229 2.101676 11.929910 10.751796 12.810097 11.714548 9.326432 9.242831 12.327025 13.376624 10.911948 12.146408 8.882601 8.881952 13.887075 12.888479 14.315059 12.882842 13.958972 13.192886 4.783134 5.511506 2.470447 3.701651 0.000000 6.836756 7.216321 10.389567 1.016038 11.041827 11.191495 8.918548 12.343933 11.308305 8.324471 13.170969 12.334873 6.313831 4.845929 4.551945 4.059045 3.374506 2.664785 2.102105 11.366598 10.400508 12.230498 10.957225 8.699120 8.615611 12.168466 13.019083 10.350492 11.742888 8.749261 8.727773 13.493173 12.686505 14.116333 12.077757 13.306447 12.567962 5.515211 4.777270 3.703243 2.469750 1.743827 0.000000 0.6501127 0.1141799 0.1044011 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= 223 223 223 224 224 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 10632 LenP2D= 32859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.362740606362 -844.426538382926 -0.063797776564 -844.665479307163 -0.238940924237 -843.500706490032 1.164772817131 -844.673189216476 -1.172482726443 -844.800890171659 -0.127700955183 -844.802386610295 -0.001496438636 -844.802713266103 -0.000326655807 -844.802769128291 -0.000055862189 -844.802802068105 -0.000032939814 -844.802801125840 0.000000942265 -844.802802504623 -0.000001378783 -844.802802486313 0.000000018310 -844.802802539774 -0.000000053461 -844.802802542456 -0.000000002681 -844.802802542536 -0.000000000080 -844.802802542590 -0.000000000055 -844.802802542540 0.000000000050 -844.802802543 18 8.419323264394e+02 -4.738429063685e+03 1.666882779971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477201. IVT= 191900 IEndB= 191900 NGot= 2818572288 MDV= 2413920928 LenX= 2413920928 LenY= 2413863843 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24235330e-01 1.20970996e+00 -7.75936966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006678403 0.028206127 -0.007666338 -0.018414432 -0.047448045 0.023911233 0.005642386 -0.000332252 0.006183937 -0.013468204 -0.005707690 0.003167302 -0.018189933 -0.010201620 0.011742625 0.003488918 0.012869637 0.020081167 0.014500576 -0.004078592 0.010658235 -0.007644970 -0.005814789 -0.008284391 -0.001928457 0.012144096 -0.004531875 -0.020634068 -0.013364157 -0.001653662 -0.000912839 -0.007055665 0.000185055 -0.006123942 0.003739674 0.002050725 0.041238456 0.028060931 -0.013799120 -0.043590707 -0.012597520 0.006762257 0.024002452 -0.005503804 0.009773710 0.011939000 0.020757052 -0.019513960 0.001416654 -0.013352994 0.016222235 -0.013380385 0.007216184 -0.013479056 0.037688214 0.016510177 -0.008572327 0.001473030 0.001263249 -0.015492117 0.007375909 -0.002317946 0.002084377 -0.004504351 -0.005896296 -0.000001163 0.000224135 0.003555185 -0.015007307 -0.004011245 0.005640238 0.002989398 0.002949631 0.002311669 -0.014261168 0.001850938 0.002477752 0.006433420 -0.002890299 0.008301638 0.000754344 0.008677177 -0.002091259 0.000050461 0.001444203 -0.004801834 0.005043824 -0.005275379 -0.008509585 0.000036365 -0.003730819 -0.003465313 0.004616418 0.000697663 -0.000174043 -0.007441721 0.003984880 -0.006971284 0.000456462 -0.006192784 -0.003619651 0.000078210 -0.000580776 0.002254283 -0.007034406 -0.008236316 -0.000068763 0.000609007 -0.000019685 0.006577985 0.002673184 -0.004118015 -0.004395341 0.002688147 -0.006313663 -0.000374126 0.000899019 0.005964476 -0.000545429 0.002783243 0.002468136 0.004133683 -0.004787647 0.003982444 0.000369250 0.000649140 0.002473589 0.002299188 -0.002057242 0.047448045 0.011743693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.834991193956 -844.835023099153 -0.000031905196 -844.835062170386 -0.000039071233 -844.835060696720 0.000001473666 -844.835062647135 -0.000001950415 -844.835062622207 0.000000024928 -844.835062675422 -0.000000053215 -844.835062676951 -0.000000001529 -844.835062677059 -0.000000000108 -844.835062677071 -0.000000000012 -844.835062677 10 8.405054186279e+02 -4.676746939806e+03 1.637115655376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477201. IVT= 191900 IEndB= 191900 NGot= 2818572288 MDV= 2413920928 LenX= 2413920928 LenY= 2413863843 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786092 -18.737406 -14.021204 -13.981374 -10.008160 -9.962052 -9.936529 -9.915599 -9.911839 -9.911684 -9.908084 -9.907215 -9.906690 -9.905224 -9.904831 -9.884776 -9.884212 -9.879819 -9.878920 -0.984675 -0.907171 -0.852801 -0.830125 -0.768107 -0.702775 -0.700619 -0.682633 -0.678395 -0.660080 -0.613138 -0.596275 -0.566239 -0.559731 -0.537909 -0.521921 -0.502869 -0.498957 -0.483053 -0.479741 -0.452986 -0.434908 -0.418975 -0.409650 -0.396824 -0.395724 -0.393216 -0.385142 -0.377127 -0.373021 -0.369909 -0.360382 -0.354127 -0.349933 -0.342009 -0.338694 -0.333167 -0.322776 -0.311666 -0.307930 -0.303676 -0.296330 -0.292135 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2.364092 1.727284 1.976103 2.086457 2.017942 2.232934 2.426837 2.008588 1.877635 1.848720 3.247616 2.510298 2.212819 2.138235 2.285737 2.572110 2.659165 2.228459 2.570909 2.555055 2.493808 2.597555 2.665696 2.878926 2.990800 3.003595 2.852818 2.957923 2.874195 2.882688 2.995714 2.998469 2.889884 2.980369 2.905231 3.055745 2.929720 2.807501 2.762380 2.598409 2.883512 2.774487 2.763599 2.707603 2.597979 2.670876 2.614615 2.625144 2.609751 2.602147 2.613346 2.640589 2.740388 2.698272 2.647036 2.710785 2.663750 2.632432 3.022927 2.901113 2.972940 3.396716 2.858287 2.932253 3.052219 3.851558 5.032830 5.355183 57.411030 57.409254 57.406664 57.408346 57.414492 57.406433 57.399603 57.392201 57.398535 57.386626 57.378051 57.386207 57.381144 57.398587 57.381468 80.071076 80.071658 105.849112 105.840220 8.405054186279D+02 PT12225.900S 2017-04-30T07:55:20.000+02:00 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 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248850 -0.232627 -0.045676 -0.699055 -0.324584 -0.317537 -0.370930 -0.414835 -0.418362 -0.312042 -0.696893 -0.698556 0.141488 0.276095 -0.375668 -0.344131 -0.423809 -0.424074 0.523727 0.173488 0.213355 0.215395 0.170750 0.236818 0.184154 0.223907 0.211654 0.216404 0.223716 0.233626 0.236433 0.208457 0.211063 0.221066 0.208686 0.208099 0.222175 0.264813 0.259065 0.228284 0.226111 0.304635 0.304163 0.00000 -9.96205 -9.93653 -9.91560 -9.91184 -9.91168 -9.90808 -9.90721 -9.90669 -9.90522 -9.90483 -9.88478 -9.88421 -9.87982 -9.87892 -0.98468 -0.90717 -0.85280 -0.83012 -0.76811 -0.70277 -0.70062 -0.68263 -0.67839 -0.66008 -0.61314 -0.59627 -0.56624 -0.55973 -0.53791 -0.52192 -0.50287 -0.49896 -0.48305 -0.47974 -0.45299 -0.43491 -0.41897 -0.40965 -0.39682 -0.39572 -0.39322 -0.38514 -0.37713 -0.37302 -0.36991 -0.36038 -0.35413 -0.34993 -0.34201 -0.33869 -0.33317 -0.32278 -0.31167 -0.30793 -0.30368 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0.00029 -0.00130 0.00906 0.02753 -0.00304 -0.00126 0.00861 0.00712 0.01206 0.00881 0.01056 0.01528 -0.02030 -0.00153 0.00179 -0.00094 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85930 0.94685 0.90465 0.97800 1.22922 1.21152 0.18406 0.43163 0.41958 1.13252 0.85918 0.97333 0.85904 1.29478 1.03926 1.04381 0.44091 0.32526 0.30191 1.15933 0.83098 0.82074 0.76341 0.88942 0.91533 1.21997 0.04272 0.05513 0.41661 1.15903 0.83141 0.81207 0.75653 0.95632 1.11697 1.08127 0.19432 0.41471 0.36260 1.17437 0.81421 0.73439 0.62442 0.91124 0.82766 0.88053 0.13339 0.07512 0.16122 1.17437 0.81422 0.73409 0.62429 0.88045 0.83957 0.90039 0.15519 0.06037 0.15346 1.17432 0.81418 0.73197 0.64116 0.79665 0.93148 0.91028 0.04325 0.18050 0.17438 1.17431 0.81425 0.72748 0.59727 0.88921 0.87126 0.89239 0.13042 0.10258 0.15794 1.17431 0.81425 0.72734 0.59961 0.89721 0.87073 0.88486 0.16135 0.08101 0.14943 1.17446 0.81408 0.75288 0.60325 0.67642 0.95527 0.93938 0.01917 0.17451 0.15194 1.17426 0.81439 0.72418 0.68449 0.91206 0.88426 0.90479 0.21878 0.16693 0.20091 1.17426 0.81439 0.72413 0.68477 0.89747 0.88662 0.91673 0.19198 0.17099 0.22407 1.17461 0.81387 0.80330 0.22904 0.88071 0.77809 0.79243 0.06618 0.14444 0.13181 1.17428 0.81396 0.74746 0.46388 0.88627 0.86607 0.87903 -0.07231 0.04447 -0.02822 1.17442 0.81401 0.75599 0.55525 0.91590 0.82479 0.85975 0.04013 0.20188 0.19418 1.17441 0.81399 0.75523 0.56093 0.94367 0.81321 0.84377 0.09729 0.17055 0.15304 1.17431 0.81415 0.74382 0.53917 0.93121 0.84655 0.85895 0.17218 0.17917 0.14674 1.17431 0.81415 0.74385 0.53308 0.90520 0.85771 0.87315 0.07455 0.22258 0.20219 1.17447 0.81411 0.77294 0.30767 0.84473 0.83677 0.86462 -0.08388 0.01496 -0.04619 0.51276 0.30397 0.51730 0.27954 0.51738 0.28212 0.51287 0.30478 0.51605 0.26524 0.51273 0.27618 0.51232 0.27052 0.51552 0.29147 0.51537 0.28923 0.51233 0.27126 0.51349 0.26141 0.51189 0.24927 0.51056 0.28294 0.51056 0.27978 0.51096 0.26916 0.51050 0.28250 0.51070 0.28180 0.51092 0.26859 0.51087 0.22367 0.51263 0.22339 0.51471 0.26466 0.51489 0.26649 0.49470 0.19478 0.49478 0.19531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.297207 -0.270007 -0.113646 -0.685210 -0.336552 -0.336397 -0.398143 -0.357121 -0.360079 -0.261361 -0.685034 -0.685401 0.185522 0.225119 -0.336289 -0.326101 -0.406245 -0.400779 0.499807 0.183265 0.203152 0.200500 0.182349 0.218707 0.211085 0.217158 0.193005 0.195404 0.216411 0.225104 0.238837 0.206500 0.209665 0.219880 0.206999 0.207501 0.220485 0.265463 0.263986 0.220631 0.218616 0.310518 0.309901 0.00000 1.12808647e+00 8.79031409e-01 -1.17197326e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8673 2.2343 -2.9789 4.6997 -67.2947 -116.5430 -118.2863 6.0881 -4.5034 -1.5318 33.4133 -15.8350 -17.5783 6.0881 -4.5034 -1.5318 413.3873 -23.0679 -6.9687 23.7033 25.7168 -35.5019 33.5466 5.3043 -8.8341 -28.1508 -8556.8177 -1866.3754 -632.1320 252.1023 -278.8351 7.0996 -29.7241 -96.7274 -26.9445 -2218.5524 -1962.9201 -405.1788 -195.7123 -71.5018 27.4419 0 -844.8350627 9.968E-9 1.428E-5 24.8419846,-11.7729361,-13.0690485,4.5263637,-3.348147,-1.1388685 C01 [X(C15H24N2O2)] 1.1280865 0.8790314 -1.1719733 @ -0.000003623 -0.000009339 0.000005965 -0.000012317 -0.000020548 0.000025167 -0.000047060 0.000013097 -0.000030993 -0.000015888 -0.000006646 -0.000003065 0.000008154 0.000040447 0.000009277 0.000052174 -0.000054878 0.000040268 0.000017376 -0.000007893 0.000009866 -0.000006412 0.000005921 0.000000421 0.000014965 0.000012877 0.000010620 0.000009461 0.000028087 0.000014666 -0.000004054 0.000000942 0.000002053 -0.000018041 0.000004790 -0.000006089 0.000019740 0.000028219 -0.000049568 -0.000033559 0.000001182 0.000008089 0.000004914 -0.000000349 -0.000010708 0.000024318 0.000000029 -0.000011816 -0.000010798 0.000000534 -0.000010763 -0.000007326 -0.000008990 0.000009517 0.000018298 -0.000006766 -0.000010289 0.000002073 -0.000000963 -0.000008953 -0.000004475 -0.000001331 0.000007572 0.000000660 0.000008023 0.000011418 -0.000004609 0.000011900 -0.000015180 -0.000005505 0.000003184 -0.000010721 -0.000006595 -0.000006563 0.000011801 -0.000006863 -0.000001239 0.000007408 0.000004656 -0.000010852 0.000000129 -0.000003437 0.000006307 0.000009151 0.000000522 -0.000000226 0.000003989 -0.000013558 -0.000006588 -0.000004570 0.000006219 -0.000011794 -0.000010538 -0.000004516 0.000002941 0.000006211 -0.000004835 0.000004370 -0.000001808 0.000004001 0.000001291 -0.000001375 0.000003113 -0.000008996 0.000008544 0.000010259 0.000004742 0.000007275 0.000007619 -0.000001674 0.000000797 0.000009339 -0.000004027 -0.000003693 0.000000209 0.000001840 0.000000765 -0.000003917 -0.000004985 -0.000003121 -0.000007988 -0.000001093 -0.000004907 0.000003211 -0.000002624 -0.000008235 0.000004097 -0.000002360 -0.000004575 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000027094 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15945.inp" -scrdir="/scratch/" chk=000027094-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027094 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000033 0.079356 0.026345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.553136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.2908258829 238 552 238 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333518 0.000000 3.744319 5.128570 0.000000 6.423572 6.512700 10.088891 0.000000 4.475373 5.635824 1.485229 10.723311 0.000000 4.831838 6.382454 1.484110 10.977253 2.493149 0.000000 2.421951 4.233079 1.481658 8.643764 2.484702 2.487607 0.000000 5.627388 6.336452 2.527169 11.952865 1.544254 3.215140 3.790506 0.000000 5.130326 6.503562 2.524417 11.073163 3.803047 1.544034 3.192761 4.272775 0.000000 1.488593 2.733334 2.471163 7.894228 3.234180 3.707264 1.533879 4.235744 4.082332 0.000000 6.671269 7.253634 3.893510 12.776700 2.563704 4.572187 4.998259 1.544109 5.753274 5.391424 0.000000 6.516770 7.989598 3.892330 12.181662 5.010539 2.564917 4.560388 5.375494 1.544147 5.576461 6.751982 0.000000 1.406099 1.259706 4.908400 5.723784 5.527297 6.074971 3.729737 6.497746 6.252841 2.450503 7.458523 7.674435 0.000000 2.396865 2.438586 6.135634 4.245072 6.770870 7.203899 4.807485 7.858385 7.355593 3.764198 8.772464 8.680787 1.479502 0.000000 3.708064 2.900664 7.384120 3.725963 7.959676 8.501866 6.128200 8.931546 8.586991 4.940453 9.784135 9.932467 2.493753 1.421797 0.000000 2.783963 3.717601 6.367093 3.728604 7.057732 7.266751 4.915717 8.324760 7.465911 4.272146 9.247201 8.652638 2.546641 1.421739 2.446886 0.000000 4.853966 4.301680 8.591320 2.449396 9.181090 9.646674 7.259432 10.229948 9.719997 6.196010 11.059585 10.995835 3.791897 2.457185 1.401587 2.827489 0.000000 4.186922 4.892499 7.730715 2.449478 8.407691 8.572951 6.264674 9.702671 8.740881 5.675009 10.585794 9.849728 3.826625 2.455630 2.823441 1.402967 2.458994 0.000000 5.065197 5.147440 8.763713 1.390867 9.400241 9.698258 7.337520 10.598262 9.808350 6.524872 11.445519 10.977270 4.333003 2.854206 2.454786 2.457771 1.428810 1.428549 0.000000 5.106497 6.517453 2.163401 11.134361 1.120264 2.686083 3.003870 2.187561 4.192622 4.045249 2.760028 5.161647 6.261636 7.382385 8.632455 7.487824 9.776440 8.777488 9.861086 0.000000 3.975421 4.975302 2.111078 10.041550 1.107275 3.405307 2.516905 2.164137 4.618874 2.879923 2.801634 5.934451 4.892622 6.109880 7.234471 6.471270 8.449902 7.803553 8.720972 1.781814 0.000000 5.768837 7.163597 2.108020 12.003087 2.533032 1.106453 3.402037 2.797037 2.164166 4.536049 4.032279 2.799207 6.966953 8.160627 9.431870 8.279721 10.614584 9.600752 10.710849 2.578085 3.610861 0.000000 5.015770 6.863263 2.164762 10.842244 3.002102 1.120407 2.692487 3.988899 2.186665 4.144934 5.169052 2.765512 6.363546 7.329206 8.695541 7.175486 9.738030 8.401961 9.626657 2.821117 3.821664 1.781909 0.000000 2.659180 4.646684 2.122397 8.494522 3.388062 2.511552 1.104563 4.631738 2.811517 2.156730 5.928173 4.028125 3.995414 4.892599 6.249204 4.812856 7.286157 6.092898 7.238201 3.771760 3.587194 3.589922 2.508602 0.000000 2.604830 4.603234 2.169671 8.410755 2.633124 3.094127 1.115251 4.132135 4.066599 2.175360 5.080981 5.291332 3.936684 4.818292 6.175467 4.732469 7.207028 6.010413 7.155451 2.824054 2.441239 3.903048 2.973772 1.781078 0.000000 5.390536 5.728437 2.759073 11.699246 2.163376 3.635475 3.888521 1.106298 4.383876 3.947005 2.192792 5.623078 6.076696 7.507682 8.473071 8.142406 9.821203 9.536634 10.321060 3.090924 2.477529 3.391741 4.561562 4.734830 4.415395 0.000000 6.264075 7.088869 2.762432 12.660999 2.182986 2.914143 4.207260 1.107846 3.840226 4.841475 2.180533 4.710644 7.214373 8.573319 9.690169 8.978237 10.984703 10.359643 11.308961 2.574292 3.084226 2.185493 3.739019 4.851160 4.656332 1.772715 0.000000 4.451203 5.904603 2.765463 10.124901 4.217932 2.183416 2.890358 4.917578 1.108129 3.635527 6.416825 2.180069 5.546025 6.538336 7.764111 6.595575 8.839236 7.827951 8.886417 4.669675 4.835784 3.084670 2.569633 2.217295 3.810533 4.920747 4.680046 0.000000 5.352751 6.345539 2.750171 11.420009 3.905379 2.162808 3.599951 4.023455 1.106358 4.150580 5.540399 2.192206 6.310344 7.532082 8.662096 7.840135 9.872626 9.156939 10.114832 4.507001 4.691655 2.481035 3.090319 3.430186 4.590453 3.904149 3.559466 1.773138 0.000000 2.124667 2.642895 2.749749 8.255294 3.003187 4.181135 2.205349 3.827507 4.759382 1.105247 4.776069 6.282221 2.697369 4.081649 5.104157 4.767392 6.413164 6.147441 6.878154 3.898977 2.362537 4.814626 4.704657 3.098009 2.581656 3.449752 4.629594 4.503579 4.688978 0.000000 2.129075 2.736772 2.764788 8.245968 3.744308 3.801285 2.189928 4.461851 3.778310 1.103884 5.760769 5.281160 2.743408 4.100011 5.138784 4.751119 6.433150 6.126699 6.874397 4.666412 3.590192 4.614096 4.421219 2.490156 3.101672 3.978863 4.922329 3.274917 3.634816 1.788656 0.000000 7.146287 7.992975 4.210527 13.172042 2.834811 4.669447 5.300712 2.201467 5.993571 5.942287 1.106798 6.828915 8.056081 9.294886 10.382125 9.623166 11.604276 10.927703 11.873918 2.570833 3.190674 4.037939 5.062866 6.170224 5.223491 3.117498 2.549209 6.706730 5.949156 5.423481 6.413121 0.000000 6.405648 6.819316 4.222207 12.261086 2.830726 5.166811 5.066387 2.201051 6.371098 5.249478 1.106650 7.504217 7.063262 8.331192 9.263091 8.860632 10.517141 10.163254 10.947407 3.101904 2.616276 4.813743 5.716063 6.096001 5.025671 2.559814 3.108850 6.893041 6.173865 4.464768 5.730182 1.786283 0.000000 7.542723 7.914682 4.717911 13.681839 3.527064 5.286912 5.911104 2.199907 6.312764 6.203959 1.105021 7.233802 8.247166 9.610780 10.558388 10.173350 11.869150 11.526980 12.334951 3.786683 3.807058 4.624413 5.980842 6.807853 6.099591 2.542678 2.524454 7.054274 5.948647 5.561838 6.436509 1.786762 1.785478 0.000000 6.627412 8.346447 4.214545 12.014171 5.309412 2.836589 4.671572 5.903473 2.202252 5.859142 7.207844 1.106858 7.871683 8.746833 10.056759 8.538577 11.031243 9.660638 10.869826 5.272551 6.200166 3.185275 2.577000 4.013471 5.224209 6.282181 5.303170 2.550426 3.117667 6.631222 5.719177 7.151244 7.923322 7.794924 0.000000 7.278555 8.675786 4.218684 13.139665 5.080811 2.832939 5.156815 5.193734 2.200904 6.205503 6.452780 1.106729 8.441282 9.527094 10.778834 9.548612 11.889607 10.781778 11.910457 5.147431 6.105731 2.614923 3.112291 4.805622 5.836578 5.530962 4.354198 3.108488 2.558060 6.772840 5.942092 6.460493 7.320922 6.820272 1.786328 0.000000 6.971344 8.298086 4.715618 12.401569 5.924552 3.527890 5.267574 6.216375 2.199948 6.099736 7.641203 1.105055 8.025637 8.992748 10.176945 8.996930 11.215447 10.151923 11.222435 6.179735 6.800101 3.806236 3.790128 4.634358 6.088765 6.320980 5.548195 2.522701 2.542710 6.867126 5.637089 7.800569 8.384013 8.056405 1.786368 1.785681 0.000000 4.048659 2.560344 7.510888 4.621094 8.025640 8.699350 6.394247 8.834712 8.750765 5.042437 9.655323 10.154221 2.667829 2.166972 1.095260 3.431580 2.175778 3.918492 3.453299 8.798420 7.277542 9.567198 9.023736 6.617521 6.550886 8.261041 9.617768 7.988732 8.688019 5.053771 5.111560 10.347928 9.104701 10.343107 10.391886 10.951107 10.372657 0.000000 2.420417 4.024702 5.642472 4.616665 6.374028 6.434623 4.162516 7.729204 6.702098 3.827591 8.681859 7.824601 2.766250 2.173223 3.434940 1.093696 3.921125 2.170752 3.450981 6.704608 5.883829 7.459015 6.238408 3.975335 3.897042 7.663791 8.319798 5.855692 7.188750 4.447924 4.412424 8.969425 8.378668 9.649275 7.630872 8.712508 8.231655 4.327720 0.000000 5.830977 4.962771 9.540707 2.689888 10.098398 10.629211 8.250782 11.075914 10.668263 7.107056 11.870295 11.961331 4.663347 3.449780 2.170087 3.924257 1.096768 3.454179 2.189285 10.733833 9.336130 11.579753 10.767932 8.306731 8.228548 10.604993 11.853797 9.791376 10.758312 7.250880 7.279441 12.461344 11.286062 12.636880 12.038090 12.850573 12.144366 2.511733 5.017889 0.000000 4.828536 5.854751 8.132095 2.688325 8.824513 8.848904 6.650507 10.201084 9.042903 6.289387 11.078958 10.035977 4.714510 3.448600 3.920316 2.170792 3.453604 1.096876 2.187987 9.075332 8.279516 9.887546 8.542773 6.379614 6.298342 10.135292 10.811033 8.123684 9.571340 6.831769 6.795704 11.325823 10.696823 12.063367 9.727942 10.982505 10.353876 5.015359 2.503698 4.362088 0.000000 7.141867 6.943423 10.857551 1.016055 11.469459 11.794245 9.437461 12.641321 11.860805 8.583026 13.443286 13.002848 6.298113 4.845686 4.056304 4.554463 2.663739 3.374228 2.101676 11.929910 10.751795 12.810096 11.714547 9.326432 9.242831 12.327024 13.376623 10.911948 12.146408 8.882601 8.881952 13.887075 12.888479 14.315058 12.882842 13.958971 13.192886 4.783134 5.511506 2.470447 3.701651 0.000000 6.836757 7.216320 10.389567 1.016038 11.041827 11.191495 8.918547 12.343934 11.308305 8.324471 13.170968 12.334873 6.313830 4.845929 4.551945 4.059045 3.374505 2.664785 2.102105 11.366598 10.400508 12.230498 10.957225 8.699120 8.615611 12.168465 13.019083 10.350492 11.742888 8.749261 8.727773 13.493173 12.686504 14.116333 12.077757 13.306447 12.567963 5.515211 4.777270 3.703243 2.469750 1.743827 0.000000 C15H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,5,6,7,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6501128 0.1141800 0.1044011 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= 13203 NPrTT= 66174 LenC2= 10632 LenP2D= 32859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.419380197974 -844.559542354305 -0.140162156331 -844.639845304088 -0.080302949783 -843.885338803713 0.754506500375 -844.766613349511 -0.881274545798 -844.818644241588 -0.052030892078 -844.834421092486 -0.015776850898 -844.834903665575 -0.000482573088 -844.834989355793 -0.000085690218 -844.834996918921 -0.000007563129 -844.835066081311 -0.000069162390 -844.835065642899 0.000000438412 -844.835066408948 -0.000000766049 -844.835066446355 -0.000000037407 -844.835066493452 -0.000000047096 -844.835066496623 -0.000000003171 -844.835066496685 -0.000000000062 -844.835066496716 -0.000000000031 -844.835066497 18 8.405053913496e+02 -4.676746921966e+03 1.637115638237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477601. IVT= 192300 IEndB= 192300 NGot= 2818572288 MDV= 2413920528 LenX= 2413920528 LenY= 2413863443 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297893. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.40D+02 1.84D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.61D+02 2.42D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.10D-01 1.12D-01. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.54D-04 2.11D-03. 65 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.82D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.82D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 9.91D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 588 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.220 11.582 161.511 -13.096 -23.761 150.186 454.390 32.223 264.381 -39.254 -82.630 287.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2243.400S 2017-04-30T08:00:13.000+02:00 -18.78609 -18.73741 -14.02120 -13.98138 -10.00816 -9.96205 -9.93653 -9.91560 -9.91184 -9.91168 -9.90808 -9.90721 -9.90669 -9.90522 -9.90483 -9.88477 -9.88421 -9.87982 -9.87892 -0.98468 -0.90717 -0.85280 -0.83013 -0.76811 -0.70278 -0.70062 -0.68263 -0.67839 -0.66008 -0.61314 -0.59628 -0.56624 -0.55973 -0.53791 -0.52192 -0.50287 -0.49896 -0.48305 -0.47974 -0.45299 -0.43491 -0.41898 -0.40965 -0.39682 -0.39572 -0.39322 -0.38514 -0.37713 -0.37302 -0.36991 -0.36038 -0.35413 -0.34993 -0.34201 -0.33869 -0.33317 -0.32278 -0.31167 -0.30793 -0.30368 -0.29633 -0.29214 -0.28438 -0.28353 -0.27703 -0.27204 -0.27100 -0.23858 -0.22713 -0.20968 -0.18285 -0.15460 -0.06246 -0.03652 0.02471 0.04905 0.05929 0.08590 0.08869 0.09292 0.09638 0.09996 0.10682 0.11122 0.11243 0.11860 0.13263 0.13342 0.13770 0.15083 0.15532 0.15678 0.16010 0.16379 0.16639 0.17098 0.17485 0.17850 0.18261 0.18597 0.18868 0.19010 0.19748 0.20545 0.20602 0.21347 0.21791 0.22555 0.22703 0.23106 0.24008 0.24353 0.24990 0.25904 0.26213 0.27360 0.28032 0.28179 0.28516 0.28756 0.29183 0.29650 0.29913 0.30707 0.30968 0.32419 0.33169 0.34110 0.34774 0.35481 0.35675 0.35802 0.35903 0.36527 0.37309 0.37878 0.38462 0.39151 0.40114 0.40565 0.41569 0.41753 0.42236 0.42900 0.43293 0.43876 0.44319 0.45375 0.46928 0.47511 0.47757 0.47913 0.49558 0.50574 0.52146 0.52548 0.53244 0.54222 0.56307 0.57561 0.61264 0.62897 0.63532 0.65899 0.66362 0.70315 0.71809 0.74089 0.75709 0.78190 0.80264 0.82694 0.84972 0.85398 0.86265 0.87204 0.88838 0.89263 0.90597 0.92394 0.93041 0.94225 0.95051 0.95692 0.97063 0.97947 0.98966 1.00301 1.03060 1.03780 1.04913 1.05327 1.05480 1.06414 1.07560 1.08692 1.09946 1.10525 1.10982 1.11540 1.12348 1.14186 1.16468 1.18942 1.19559 1.20701 1.22402 1.23720 1.25902 1.29384 1.32999 1.36070 1.40761 1.43482 1.44634 1.47257 1.55154 1.69465 1.78109 22.27569 22.48950 22.49603 22.53158 22.53571 22.57437 22.58332 22.61166 22.62642 22.63988 22.66587 22.67332 22.67433 22.71614 22.78114 31.48017 31.55743 41.53571 41.57676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.297202 -0.270002 -0.113619 -0.685223 -0.336559 -0.336400 -0.398217 -0.357225 -0.360087 -0.261346 -0.684963 -0.685379 0.185507 0.225121 -0.336309 -0.326074 -0.406252 -0.400817 0.499838 0.183272 0.203166 0.200501 0.182348 0.218726 0.211093 0.217188 0.193025 0.195406 0.216418 0.225102 0.238845 0.206485 0.209652 0.219870 0.206989 0.207494 0.220481 0.265474 0.263983 0.220640 0.218630 0.310517 0.309902 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 N N C C C C C C C C C C C C C C C -0.297202 -0.270002 -0.113619 -0.064805 0.049879 0.046449 0.031603 0.052988 0.051737 0.202601 -0.048956 -0.050414 0.185507 0.225121 -0.070834 -0.062092 -0.185612 -0.182187 0.499838 0.00000 1.12082069e+00 8.44842571e-01 -1.20369877e+00 2.82220127e+02 1.15822830e+01 1.61511431e+02 -1.30959528e+01 -2.37605028e+01 1.50185923e+02 -4.1972 -0.0007 -0.0004 0.0004 5.3540 10.7492 16.0988 23.2451 36.2596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2101 22.6652 36.2107 46.0255 59.2184 71.5451 73.6998 77.9597 82.3641 99.2833 154.9984 169.1597 195.7500 206.4118 219.5384 224.5262 230.6562 270.4672 293.7681 313.5673 343.9697 350.0872 367.5536 402.4937 406.8814 412.1115 416.6462 454.5308 508.4087 512.1342 537.0008 607.5561 634.0928 677.7657 744.7867 746.3202 755.7325 770.8823 783.4879 818.4513 824.5693 834.4604 843.5260 870.2044 874.9504 895.4962 913.9245 922.3917 973.1881 983.9850 997.9242 1017.9018 1032.2188 1045.4917 1056.4495 1060.2395 1068.4126 1093.9245 1103.0038 1115.8767 1129.1092 1130.0374 1161.4956 1179.6473 1199.2045 1221.6677 1249.3417 1254.7671 1259.4084 1276.1179 1289.2341 1291.6433 1307.4175 1308.4847 1317.5579 1323.2498 1329.4296 1367.6695 1370.8832 1384.9362 1389.5608 1391.9329 1392.6771 1447.4051 1465.7125 1466.6886 1469.9136 1475.7713 1477.4266 1477.9336 1478.6860 1481.3653 1488.3257 1489.4874 1517.1062 1570.5579 1611.9061 1631.8766 1646.2622 2847.5642 2856.6279 2905.7508 2972.3016 2972.5984 2983.6167 2985.0403 3011.7529 3012.9279 3019.3799 3039.0425 3041.2026 3045.3096 3069.7321 3070.6800 3074.7121 3074.9737 3085.5993 3122.9645 3125.7983 3158.5264 3172.9914 3561.2163 3701.1976 4.4228 4.3308 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