Gaussian 09 GINC-KIMIK2034 CBGUSER 000274258 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1888999999998 0 1 AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31822.inp" -scrdir="/scratch/" chk=000274258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274258 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 9 39 21 23 7 7 8 11 12 14 20 19 9 24 25 10 26 13 15 17 27 28 18 29 30 14 16 19 20 31 21 32 33 34 35 36 37 38 22 40 22 41 42 43 44 1.4397 0.9908 1.3723 1.4498 1.2132 1.2138 1.4951 1.5014 1.5006 1.3883 1.328 1.5021 1.5496 1.1089 1.1137 1.514 1.1154 1.4397 1.3746 1.5289 1.1119 1.1121 1.5287 1.1115 1.1141 1.4255 1.4262 1.4387 1.4324 1.0949 1.3777 1.0862 1.0988 1.0967 1.0947 1.0976 1.0973 1.0957 1.3662 1.0988 1.4377 1.0932 1.0994 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 21 8 8 11 14 3 3 4 5 5 5 9 9 24 1 1 1 8 8 10 9 9 13 5 5 5 17 17 27 5 5 5 18 18 29 10 10 14 6 6 13 10 10 20 13 13 21 11 11 11 33 33 34 12 12 12 36 36 37 7 7 14 6 6 15 2 2 16 19 19 21 2 2 2 42 42 43 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 23 11 12 12 20 4 19 19 9 24 25 24 25 25 8 10 26 10 26 26 13 15 15 17 27 28 27 28 28 18 29 30 29 30 30 14 16 16 13 19 19 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 22 22 15 40 40 16 22 22 21 41 41 42 43 44 43 44 44 108.7155 117.8965 111.3424 112.0356 111.8391 118.1645 126.6021 116.7603 116.5975 107.0158 114.1387 110.8484 110.6257 108.3515 105.7707 109.5876 105.9857 106.9027 110.7306 111.8865 111.4892 120.213 120.3841 119.4018 109.79 112.6476 108.5098 110.1612 108.9906 106.6238 109.8983 112.6709 108.3177 110.2646 109.0811 106.4802 116.9233 123.589 119.4872 122.9431 118.3513 118.7052 119.6687 120.439 119.8881 119.4118 119.1289 121.4537 111.0505 112.0256 111.1911 106.6648 107.9356 107.7536 111.232 112.2427 110.9401 107.0286 107.5901 107.578 119.0119 119.0461 121.942 122.8836 117.0653 120.0509 126.7414 110.9075 122.3506 118.0941 123.474 118.4314 101.4895 110.3263 110.3747 110.9689 110.8847 112.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 39 39 39 23 23 21 21 21 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 20 20 14 14 3 3 4 4 5 5 5 24 24 24 25 25 25 1 1 8 8 26 26 9 9 15 15 9 9 13 13 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 10 10 16 16 10 10 14 14 6 6 13 13 10 10 31 31 13 13 32 32 7 7 14 14 2 2 16 16 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 9 9 9 21 21 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 20 20 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 10 26 16 22 42 43 44 9 24 25 9 24 25 17 27 28 17 27 28 18 29 30 18 29 30 13 19 15 40 14 22 14 22 1 10 26 1 10 26 1 10 26 13 15 13 15 13 15 14 16 14 16 20 31 20 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 19 6 19 21 32 21 32 7 22 7 22 6 40 6 40 2 22 2 22 21 41 21 41 19 41 19 41 49.4052 168.928 -72.0386 -2.4209 177.8294 -178.7306 63.577 -61.1144 -95.8915 26.8487 146.1472 138.0214 -99.2385 20.0601 158.6082 -78.2281 39.5847 -75.1962 47.9674 165.7802 -75.2919 48.1017 165.6268 158.892 -77.7144 39.8106 0.0102 -179.7501 -0.7844 179.4099 92.2359 -87.7958 -89.9153 90.053 -66.9929 176.4411 51.4008 168.1071 51.5411 -73.4992 52.5877 -63.9783 170.9814 160.3147 -20.0635 -80.9149 98.7068 44.3498 -136.0285 178.3045 -1.9412 -1.321 178.4334 -178.9858 1.7676 0.639 -178.6076 -52.0146 67.1401 -172.2208 -176.6294 -57.4747 63.1644 66.713 -174.1322 -53.4932 -59.7072 60.1817 -179.4304 175.501 -64.6101 55.7779 58.905 178.794 -60.8181 1.0301 -179.2104 -178.7348 1.0247 179.8085 -1.0372 -0.4432 178.7112 -1.0499 178.9827 179.1794 -0.7879 0.4633 -179.7367 179.714 -0.4859 179.8597 -0.417 0.7256 -179.5511 179.99 0.2419 -0.0427 -179.7908 -179.5728 0.1882 0.6645 -179.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13916 LenP2D= 43458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00234 0.00354 0.00364 0.00386 0.00436 0.00480 0.00630 0.01032 0.01414 0.01536 0.01653 0.01704 0.01712 0.01799 0.01892 0.01929 0.01958 0.01979 0.02051 0.02057 0.02086 0.02136 0.02223 0.02301 0.02922 0.03960 0.04468 0.04675 0.05218 0.05371 0.05401 0.05449 0.05495 0.05646 0.05646 0.05775 0.06115 0.07791 0.08538 0.08789 0.09389 0.09394 0.09968 0.10613 0.12584 0.12868 0.12898 0.15402 0.15620 0.15927 0.15976 0.15992 0.16001 0.16001 0.16002 0.16014 0.16032 0.16040 0.16070 0.16392 0.17316 0.18642 0.19035 0.19642 0.20559 0.22151 0.22438 0.22912 0.23235 0.23571 0.24179 0.24549 0.24707 0.24834 0.25038 0.25163 0.25497 0.25808 0.26625 0.27682 0.29616 0.29759 0.30949 0.31549 0.31868 0.32157 0.32208 0.32344 0.32367 0.32393 0.32495 0.32690 0.33214 0.33611 0.33773 0.33810 0.33842 0.33969 0.34119 0.34164 0.34231 0.34300 0.34344 0.34413 0.34446 0.35036 0.35277 0.36683 0.37210 0.38600 0.39222 0.39756 0.40304 0.41124 0.42234 0.42899 0.46566 0.48111 0.48747 0.49492 0.50438 0.52842 0.57682 0.80234 0.95882 RFO step: Lambda=-7.51797358D-08. 1 2 0.00090923 0.00000034 0.00000024 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.74741 1.92565 2.64080 2.76976 2.44424 2.42513 2.81051 2.82481 2.82517 2.60872 2.54588 2.80563 2.97846 2.10004 2.08450 2.87292 2.10562 2.72994 2.64306 2.90942 2.10892 2.09093 2.90908 2.10776 2.08699 2.74240 2.71018 2.72150 2.69672 2.06454 2.64697 2.06508 2.08621 2.08728 2.08886 2.08622 2.08727 2.08870 2.62095 2.07102 2.70001 2.06543 2.07710 2.09295 2.09235 1.77630 2.05334 1.96808 1.98524 1.98522 2.04303 2.18007 2.04308 2.05933 1.88822 1.96940 1.89574 1.94097 1.88574 1.88165 1.86381 1.92772 1.90930 1.94872 1.90272 1.91072 2.12636 2.09083 2.06588 1.97419 1.93062 1.87241 1.92392 1.89456 1.86373 1.97058 1.93112 1.87501 1.92231 1.89917 1.86153 2.04179 2.14969 2.09161 2.15938 2.08039 2.04266 2.09471 2.07343 2.11467 2.10078 2.08428 2.09780 1.92605 1.95786 1.92302 1.88697 1.89275 1.87520 1.93046 1.95815 1.92045 1.88221 1.89341 1.87708 2.09829 2.04150 2.14339 2.16028 2.02434 2.09856 2.18859 1.98826 2.10633 2.08018 2.11749 2.08551 1.83426 1.93984 1.93944 1.91517 1.91608 1.91746 0.45926 2.58141 -1.59750 -0.01997 3.12448 -3.13291 1.07970 -1.06145 -1.49378 0.66124 2.74653 2.49558 -1.63258 0.45271 2.68800 -1.42723 0.59932 -1.30136 0.86660 2.89315 -1.29249 0.87106 2.89674 2.70529 -1.41434 0.61134 -0.02354 -3.12237 -0.01691 3.12171 2.27301 -0.87077 -0.90715 2.23226 -0.66664 -2.77544 1.39444 -2.83874 1.33564 -0.77766 1.38267 -0.72614 -2.83943 2.88106 -0.27721 -1.33100 1.79391 0.77764 -2.38064 3.08076 -0.07524 -0.04438 3.08280 -3.11679 0.05398 0.00870 -3.10372 -1.01284 1.09239 -3.10254 3.09873 -1.07922 1.00903 1.06307 -3.11488 -1.02663 -1.03869 1.06375 -3.13037 3.07611 -1.10463 0.98443 1.04134 -3.13941 -1.05034 0.05424 -3.12926 -3.07345 0.02624 -3.11453 -0.00024 0.01226 3.12655 -0.10024 3.04367 3.08128 -0.05800 0.02440 -3.11411 3.13611 -0.00239 3.12210 -0.02253 0.00802 -3.13661 -3.09009 0.04713 0.04925 -3.09671 3.13132 -0.00598 -0.00757 3.13831 0.00003 0.00012 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 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0.00001 0.00001 0.00019 0.00021 0.00016 0.00011 0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00011 -0.00004 -0.00006 -0.00010 -0.00040 -0.00036 -0.00038 -0.00044 -0.00040 -0.00041 0.00055 0.00043 0.00046 0.00056 0.00044 0.00047 -0.00006 0.00006 0.00002 0.00011 -0.00043 -0.00034 -0.00031 -0.00022 -0.00018 -0.00027 -0.00009 -0.00015 -0.00024 -0.00006 -0.00017 -0.00026 -0.00008 -0.00004 -0.00002 0.00012 0.00014 -0.00006 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00018 -0.00016 -0.00018 -0.00019 -0.00017 -0.00018 -0.00022 -0.00020 -0.00021 -0.00011 -0.00010 -0.00011 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00007 -0.00005 0.00006 -0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00003 -0.00008 0.00014 0.00003 0.00001 -0.00009 0.00001 -0.00009 -0.00001 0.00004 0.00004 0.00009 -0.00008 -0.00014 0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00020 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00002 -0.00005 0.00000 0.00001 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0.00004 0.00007 0.00018 0.00025 0.00027 -0.00017 -0.00010 -0.00008 -0.00014 -0.00004 -0.00001 0.00006 0.00016 0.00019 0.00017 0.00006 0.00009 -0.00009 -0.00021 -0.00017 0.00018 -0.00022 -0.00002 -0.00002 -0.00071 -0.00093 -0.00074 -0.00096 0.00033 0.00041 0.00039 0.00026 0.00034 0.00031 0.00021 0.00029 0.00026 0.00044 0.00035 0.00035 0.00025 0.00042 0.00032 0.00009 0.00024 0.00018 0.00034 0.00005 0.00004 -0.00004 -0.00005 0.00108 0.00108 0.00110 0.00095 0.00095 0.00097 0.00095 0.00095 0.00097 -0.00016 -0.00024 -0.00020 -0.00005 -0.00014 -0.00010 -0.00004 -0.00012 -0.00008 -0.00026 0.00013 -0.00041 -0.00002 -0.00019 -0.00006 -0.00003 0.00010 0.00023 0.00046 -0.00015 0.00008 -0.00005 -0.00005 -0.00004 -0.00004 0.00007 0.00003 -0.00006 -0.00011 0.00014 0.00024 -0.00008 0.00002 -0.00001 -0.00011 0.00003 -0.00007 -0.00001 0.00031 0.00000 -0.00001 -0.00008 0.00005 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00004 0.00007 -0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00007 -0.00010 0.00025 -0.00003 -0.00002 0.00010 -0.00008 -0.00002 0.00003 -0.00010 0.00003 0.00003 0.00003 0.00010 0.00000 0.00008 -0.00009 0.00000 -0.00008 0.00003 -0.00005 0.00002 -0.00001 0.00006 -0.00010 0.00008 -0.00007 0.00003 -0.00019 -0.00005 0.00018 -0.00004 0.00013 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00009 0.00004 0.00002 0.00005 0.00001 -0.00002 -0.00007 -0.00009 0.00009 0.00003 0.00002 0.00002 -0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00012 -0.00008 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00027 -0.00032 -0.00037 -0.00009 -0.00010 0.00001 0.00000 0.00002 0.00013 0.00017 0.00016 -0.00021 -0.00017 -0.00018 -0.00055 -0.00040 -0.00039 -0.00038 -0.00023 -0.00022 0.00072 0.00049 0.00056 0.00047 0.00024 0.00030 0.00012 -0.00017 0.00000 0.00010 -0.00115 -0.00127 -0.00106 -0.00118 0.00015 0.00015 0.00030 0.00011 0.00010 0.00025 0.00004 0.00003 0.00018 0.00040 0.00033 0.00047 0.00039 0.00036 0.00029 0.00007 0.00023 0.00015 0.00031 0.00003 0.00002 -0.00004 -0.00005 0.00090 0.00092 0.00093 0.00076 0.00078 0.00079 0.00073 0.00075 0.00075 -0.00027 -0.00034 -0.00031 -0.00003 -0.00011 -0.00007 -0.00007 -0.00014 -0.00011 -0.00020 0.00008 -0.00035 -0.00007 -0.00018 -0.00010 -0.00002 0.00007 0.00025 0.00038 -0.00001 0.00011 -0.00004 -0.00014 -0.00003 -0.00013 0.00006 0.00007 -0.00003 -0.00002 0.00005 0.00010 -0.00007 -0.00002 -0.00002 -0.00006 -0.00002 -0.00007 2.74740 1.92596 2.64080 2.76975 2.44416 2.42518 2.81045 2.82483 2.82514 2.60874 2.54590 2.80567 2.97853 2.10003 2.08453 2.87297 2.10560 2.72991 2.64305 2.90945 2.10889 2.09091 2.90907 2.10772 2.08698 2.74238 2.71017 2.72146 2.69672 2.06455 2.64695 2.06508 2.08622 2.08727 2.08884 2.08622 2.08728 2.08870 2.62094 2.07102 2.70006 2.06542 2.07710 2.09295 2.09235 1.77628 2.05330 1.96816 1.98514 1.98547 2.04300 2.18005 2.04318 2.05925 1.88819 1.96944 1.89564 1.94100 1.88577 1.88168 1.86391 1.92771 1.90938 1.94863 1.90272 1.91064 2.12640 2.09078 2.06590 1.97418 1.93068 1.87231 1.92400 1.89449 1.86376 1.97038 1.93107 1.87520 1.92227 1.89930 1.86151 2.04178 2.14970 2.09162 2.15942 2.08036 2.04268 2.09471 2.07341 2.11469 2.10077 2.08428 2.09782 1.92596 1.95789 1.92304 1.88702 1.89277 1.87518 1.93038 1.95807 1.92054 1.88224 1.89344 1.87711 2.09823 2.04155 2.14341 2.16028 2.02436 2.09854 2.18858 1.98825 2.10635 2.08014 2.11761 2.08543 1.83424 1.93982 1.93945 1.91519 1.91609 1.91745 0.45899 2.58109 -1.59787 -0.02006 3.12438 -3.13290 1.07970 -1.06143 -1.49366 0.66141 2.74669 2.49537 -1.63275 0.45254 2.68745 -1.42763 0.59894 -1.30174 0.86636 2.89293 -1.29177 0.87155 2.89729 2.70576 -1.41411 0.61164 -0.02342 -3.12254 -0.01691 3.12181 2.27186 -0.87204 -0.90821 2.23108 -0.66648 -2.77530 1.39475 -2.83863 1.33574 -0.77740 1.38271 -0.72611 -2.83925 2.88147 -0.27688 -1.33053 1.79430 0.77800 -2.38035 3.08083 -0.07501 -0.04423 3.08311 -3.11676 0.05400 0.00865 -3.10377 -1.01195 1.09331 -3.10162 3.09949 -1.07844 1.00982 1.06380 -3.11413 -1.02588 -1.03896 1.06341 -3.13068 3.07608 -1.10474 0.98436 1.04127 -3.13955 -1.05045 0.05404 -3.12918 -3.07380 0.02617 -3.11471 -0.00034 0.01224 3.12662 -0.09999 3.04405 3.08126 -0.05789 0.02436 -3.11425 3.13608 -0.00252 3.12215 -0.02246 0.00799 -3.13663 -3.09004 0.04723 0.04919 -3.09673 3.13131 -0.00604 -0.00759 3.13825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000013 0.004339 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087606e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 9 39 21 23 7 7 8 11 12 14 20 19 9 24 25 10 26 13 15 17 27 28 18 29 30 14 16 19 20 31 21 32 33 34 35 36 37 38 22 40 22 41 42 43 44 1.4539 1.019 1.3975 1.4657 1.2934 1.2833 1.4873 1.4948 1.495 1.3805 1.3472 1.4847 1.5761 1.1113 1.1031 1.5203 1.1142 1.4446 1.3986 1.5396 1.116 1.1065 1.5394 1.1154 1.1044 1.4512 1.4342 1.4402 1.427 1.0925 1.4007 1.0928 1.104 1.1045 1.1054 1.104 1.1045 1.1053 1.3869 1.0959 1.4288 1.093 1.0992 1.1075 1.1072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 21 8 8 11 14 3 3 4 5 5 5 9 9 24 1 1 1 8 8 10 9 9 13 5 5 5 17 17 27 5 5 5 18 18 29 10 10 14 6 6 13 10 10 20 13 13 21 11 11 11 33 33 34 12 12 12 36 36 37 7 7 14 6 6 15 2 2 16 19 19 21 2 2 2 42 42 43 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 23 11 12 12 20 4 19 19 9 24 25 24 25 25 8 10 26 10 26 26 13 15 15 17 27 28 27 28 28 18 29 30 29 30 30 14 16 16 13 19 19 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 22 22 15 40 40 16 22 22 21 41 41 42 43 44 43 44 44 101.7747 117.6479 112.7627 113.746 113.7448 117.0573 124.9086 117.0596 117.9909 108.1869 112.8386 108.618 111.2093 108.0449 107.8105 106.7885 110.45 109.3951 111.6534 109.0177 109.4763 121.8317 119.7955 118.3661 113.1129 110.6162 107.2811 110.2323 108.5504 106.784 112.9057 110.6449 107.4304 110.1404 108.8144 106.6575 116.9862 123.168 119.8407 123.7235 119.1979 117.0359 120.0179 118.7986 121.1619 120.3661 119.4203 120.195 110.3543 112.1769 110.1811 108.1155 108.4467 107.4413 110.6071 112.194 110.0334 107.8429 108.4846 107.5489 120.2231 116.9695 122.8072 123.7749 115.9862 120.2387 125.3967 113.919 120.684 119.1855 121.3233 119.4907 105.0952 111.1447 111.1216 109.7309 109.7833 109.8624 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 39 39 39 23 23 21 21 21 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 20 20 14 14 3 3 4 4 5 5 5 24 24 24 25 25 25 1 1 8 8 26 26 9 9 15 15 9 9 13 13 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 10 10 16 16 10 10 14 14 6 6 13 13 10 10 31 31 13 13 32 32 7 7 14 14 2 2 16 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 9 9 9 21 21 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 20 20 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 10 26 16 22 42 43 44 9 24 25 9 24 25 17 27 28 17 27 28 18 29 30 18 29 30 13 19 15 40 14 22 14 22 1 10 26 1 10 26 1 10 26 13 15 13 15 13 15 14 16 14 16 20 31 20 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 19 6 19 21 32 21 32 7 22 7 22 6 40 6 40 2 22 2 22 21 41 21 41 19 41 19 26.3138 147.9041 -91.5299 -1.1439 179.0195 -179.5025 61.8622 -60.8169 -85.5875 37.8863 157.3648 142.9863 -93.5399 25.9386 154.0108 -81.7744 34.3388 -74.5624 49.6524 165.7655 -74.0543 49.9079 165.9708 155.0018 -81.0359 35.0269 -1.3486 -178.8988 -0.9688 178.861 130.2338 -49.8914 -51.9759 127.8989 -38.1955 -159.0212 79.8958 -162.6478 76.5265 -44.5565 79.2212 -41.6045 -162.6875 165.0727 -15.8832 -76.2608 102.7834 44.5552 -136.4006 176.5145 -4.3111 -2.5428 176.6316 -178.5788 3.0926 0.4983 -177.8303 -58.0316 62.5895 -177.7627 177.5442 -61.8347 57.8131 60.9094 -178.4695 -58.8216 -59.5126 60.9484 -179.3569 176.2482 -63.2909 56.4039 59.6642 -179.8748 -60.1801 3.1076 -179.2934 -176.0957 1.5034 -178.4496 -0.0137 0.7022 179.138 -5.7434 174.3894 176.5441 -3.3231 1.3977 -178.4252 179.6861 -0.1368 178.883 -1.2908 0.4593 -179.7145 -177.0492 2.7006 2.8221 -177.4282 179.4116 -0.3428 -0.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1888999999998 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AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.786090 0.000000 8.357906 5.088792 0.000000 7.714730 5.760466 2.284669 0.000000 2.625919 6.727204 9.423541 8.615050 0.000000 5.069679 5.631431 3.881094 2.915208 6.525555 0.000000 7.431675 4.813487 1.293437 1.283323 8.401319 2.864693 0.000000 2.433444 5.560493 7.964331 7.145097 1.487255 5.171100 6.925715 0.000000 1.453865 5.378895 7.318965 6.761180 2.481812 4.396470 6.391688 1.576131 0.000000 2.443253 5.015273 5.968566 5.331493 3.806326 2.877294 5.003721 2.561987 1.520283 0.000000 3.501411 6.595851 9.989861 9.457038 1.494825 7.470458 9.080317 2.483305 3.219583 4.659578 0.000000 3.727250 7.794307 10.324941 9.245224 1.495017 7.310890 9.210643 2.497541 3.748316 4.850758 2.503859 0.000000 3.791865 3.776605 4.751822 4.361145 4.721444 2.497244 3.838409 3.316566 2.591312 1.444622 5.352097 5.767201 0.000000 4.896967 4.257035 3.543413 3.000367 6.011208 1.380474 2.535916 4.575929 3.887692 2.468929 6.758409 6.917580 1.451218 0.000000 2.750337 6.208950 6.137790 5.236907 4.568143 2.447257 5.135038 3.496913 2.525996 1.398648 5.643520 5.389533 2.441938 2.768924 0.000000 4.428179 2.486463 5.028130 5.029294 4.803069 3.782624 4.302925 3.484431 3.033901 2.531944 5.060152 5.937191 1.434165 2.496821 3.778818 0.000000 4.085327 7.938773 11.318489 10.830440 2.532130 8.653406 10.437600 3.811914 4.271621 5.786191 1.539597 3.184730 6.635034 8.041491 6.616084 6.411258 0.000000 3.748163 8.659566 10.470033 9.166094 2.529110 7.105836 9.294209 3.171124 4.121067 4.953801 3.830004 1.539416 6.056504 7.004919 5.082373 6.561509 4.312365 0.000000 6.199091 3.650958 2.371588 2.374791 7.065618 2.432990 1.484676 5.601027 5.055605 3.772314 7.656045 7.969917 2.465780 1.440153 4.208810 2.819926 9.012254 8.193195 0.000000 4.170499 6.424369 5.206119 4.164635 5.898578 1.347223 4.211494 4.709083 3.840846 2.447381 6.974979 6.630594 2.799148 2.326521 1.427042 4.229889 8.015417 6.237933 3.647408 0.000000 5.821464 1.397451 4.270716 4.669032 6.093286 4.242321 3.768915 4.775505 4.434392 3.800644 6.243512 7.159080 2.459650 2.864851 4.898987 1.400716 7.619050 7.824759 2.428519 5.034922 0.000000 6.595567 2.369255 2.884692 3.451026 7.129038 3.716954 2.448594 5.712537 5.293593 4.298512 7.468998 8.104396 2.854981 2.482361 5.081044 2.458861 8.857495 8.575572 1.386946 4.806372 1.428786 0.000000 6.581926 1.465695 6.497951 7.059722 6.185059 6.543682 6.159083 5.268445 5.220264 5.279667 5.755514 7.292650 4.326573 5.179428 6.614960 2.893271 7.005544 8.357481 4.875178 7.114821 2.449908 3.720418 0.000000 3.393294 4.728062 7.661583 6.965680 2.174837 5.362725 6.668553 1.111296 2.233048 2.972372 2.637306 3.073778 3.237725 4.520394 4.126455 2.988007 4.148403 4.005455 5.299134 5.172645 4.120253 5.173060 4.363837 0.000000 2.820718 6.037205 7.858690 6.740853 2.115704 4.846875 6.717989 1.103071 2.185875 2.650417 3.390910 2.520558 3.442180 4.449639 3.244813 3.903292 4.634421 2.741787 5.531185 4.324790 5.119111 5.837876 5.951046 1.789311 0.000000 2.105039 4.885065 7.377559 7.150769 2.891422 4.911244 6.592837 2.206873 1.114248 2.163887 3.091707 4.331800 2.795477 4.193374 3.333902 2.789244 4.089892 4.964233 5.175510 4.538670 4.131333 5.172877 4.543551 2.471683 3.085754 0.000000 4.476262 6.528666 10.247595 9.687373 2.157477 7.973111 9.331346 2.937576 3.978973 5.288203 1.115990 2.704031 5.778466 7.158052 6.349209 5.307002 2.191842 4.211621 7.915175 7.603505 6.341232 7.600438 5.601476 2.729580 3.734945 3.846229 0.000000 3.340163 5.787710 9.312527 9.004018 2.107473 7.025308 8.497507 2.521746 2.822172 4.221321 1.106471 3.416845 4.765532 6.211707 5.346992 4.329055 2.162995 4.623972 7.036669 6.636958 5.483957 6.762679 4.912901 2.505500 3.595745 2.343927 1.784055 0.000000 4.492508 7.512671 10.164802 9.015502 2.157544 7.394564 9.029568 2.701571 4.196275 5.126666 2.952556 1.115380 5.817556 6.907809 5.757116 5.867917 3.885359 2.190046 7.822802 6.874839 6.957041 7.878441 7.039511 2.926092 2.576179 4.757922 2.747835 3.803295 0.000000 4.376526 8.534478 11.336987 10.324029 2.108056 8.350311 10.249499 3.409698 4.548641 5.789033 2.552483 1.104387 6.721122 7.931783 6.348699 6.790344 2.730129 2.164730 8.972383 7.639283 8.006514 9.035407 7.882148 3.901614 3.596193 4.976603 2.669278 3.624238 1.780434 0.000000 2.333562 7.144901 7.188881 6.229372 4.401502 3.425892 6.194402 3.641109 2.705385 2.149882 5.567537 5.117927 3.432714 3.861019 1.092507 4.672128 6.337764 4.599150 5.300989 2.200798 5.882215 6.153081 7.413575 4.493175 3.362255 3.601954 6.377034 5.405468 5.656109 6.000896 0.000000 4.079879 2.766651 6.096073 6.098916 4.121245 4.676319 5.395460 3.000317 2.679400 2.773276 4.137731 5.350594 2.188774 3.484169 4.156299 1.092795 5.465804 6.170595 3.912705 4.898459 2.167007 3.450001 2.577748 2.409286 3.688588 2.171398 4.370374 3.333536 5.327941 6.092320 4.872161 0.000000 3.564616 8.201104 11.245583 10.800335 2.785070 8.421538 10.391032 3.976778 4.061615 5.564980 2.184375 3.600635 6.552704 7.924753 6.257718 6.487649 1.103975 4.418515 8.988999 7.678526 7.764497 8.943027 7.357581 4.515219 4.781237 3.887102 3.109238 2.508837 4.484902 3.270830 5.865909 5.604615 0.000000 4.662892 8.790110 12.082596 11.428010 2.847814 9.269906 11.134628 4.290858 4.968007 6.449623 2.207754 2.950764 7.366941 8.732678 7.166231 7.224243 1.104542 3.995840 9.742349 8.564712 8.442120 9.644009 7.880810 4.688237 4.925566 4.971229 2.572686 3.101772 3.662393 2.160252 6.797097 6.321425 1.788035 0.000000 4.953926 8.054851 11.790927 11.469509 3.479360 9.378344 10.985210 4.615984 5.010564 6.512162 2.183217 4.160867 7.220453 8.659894 7.449669 6.808480 1.105375 5.380530 9.526223 8.828836 7.913529 9.229763 6.969192 4.756817 5.525777 4.616305 2.517375 2.493237 4.716321 3.646638 7.245435 5.784281 1.792451 1.781506 0.000000 3.446815 9.157176 10.856529 9.640033 2.796370 7.337719 9.719862 3.604561 4.195663 5.109723 4.007110 2.187434 6.366484 7.332264 5.106678 6.949867 4.169898 1.103980 8.609315 6.331580 8.283967 9.045374 8.826794 4.577135 3.346180 5.001126 4.611137 4.751055 3.109560 2.507333 4.429220 6.531112 4.024174 3.854671 5.269510 0.000000 3.537606 8.209791 9.587126 8.178985 2.831733 6.167569 8.382984 2.924443 3.771175 4.292151 4.289820 2.207800 5.364916 6.163778 4.275147 6.031667 5.020608 1.104534 7.367186 5.311222 7.259515 7.866461 8.089581 3.779477 2.174188 4.758224 4.688401 4.897784 2.580438 3.102588 3.863685 5.813530 5.063518 4.882872 6.082824 1.784943 0.000000 4.845715 9.507499 11.281126 9.843664 3.476257 7.941772 10.069516 4.139816 5.196853 5.961164 4.640576 2.181109 7.004446 7.882098 6.028333 7.495258 5.019502 1.105292 9.029778 7.090042 8.703997 9.419933 9.203417 4.853267 3.618795 6.036716 4.847313 5.533030 2.504231 2.502717 5.539697 7.121309 5.224879 4.499027 6.043911 1.792814 1.782660 0.000000 1.019008 7.196826 9.159281 8.432393 1.871285 5.902368 8.190980 2.248421 1.938232 3.200163 2.797111 2.891570 4.479298 5.662916 3.594427 4.944826 3.249087 3.032701 6.921727 5.018153 6.342830 7.224979 6.834020 3.261807 2.697779 2.506807 3.794272 2.917863 3.780832 3.420032 3.127943 4.437732 2.791275 3.708191 4.214014 2.692757 3.094448 4.120686 0.000000 4.791250 7.485976 5.738366 4.569901 6.648912 2.076037 4.801343 5.568865 4.718242 3.439583 7.809270 7.264907 3.894672 3.306423 2.193795 5.324282 8.757243 6.665562 4.506714 1.095936 6.092154 5.755195 8.206101 6.130177 5.087660 5.470124 8.480395 7.538531 7.560914 8.257303 2.544314 5.983290 8.349572 9.242609 9.620908 6.673674 5.708959 7.447313 5.624025 0.000000 7.675873 2.554336 2.693965 3.695809 8.124172 4.596223 2.657699 6.723253 6.359824 5.391357 8.388426 9.076883 3.947771 3.475290 6.146453 3.440837 9.786941 9.591870 2.166647 5.775076 2.184848 1.092979 4.018050 6.104602 6.850655 6.183045 8.443208 7.662632 8.785847 9.993214 7.225288 4.342122 9.914819 10.583079 10.096563 10.097479 8.884718 10.406916 8.292291 6.666118 0.000000 7.639424 2.048292 7.062905 7.788923 7.117458 7.526500 6.857139 6.280088 6.294803 6.377305 6.561559 8.178685 5.390400 6.151476 7.706376 3.962757 7.748518 9.314821 5.686329 8.164757 3.323821 4.416554 1.099155 5.330409 6.967327 5.582858 6.298350 5.737492 7.867765 8.703991 8.512127 3.672046 8.163371 8.612984 7.591486 9.809317 9.087234 10.123632 7.853344 9.251828 4.471212 0.000000 6.205603 2.132145 6.976995 7.194434 5.428531 6.581532 6.450827 4.576929 4.831651 5.057099 5.002276 6.417241 4.260814 5.249176 6.421371 2.883722 6.328882 7.547336 5.118291 7.038803 2.777034 4.101419 1.107539 3.572688 5.242682 4.270213 4.714300 4.296244 6.076656 6.989860 7.155043 2.373885 6.798722 7.118199 6.338692 8.093504 7.331703 8.332005 6.323274 8.132783 4.527793 1.804647 0.000000 6.103397 2.131615 6.755090 7.420484 5.959151 6.529253 6.453744 5.147661 4.850280 5.035018 5.436359 7.212637 4.244512 5.223753 6.373134 2.883455 6.547288 8.266701 5.106048 6.975592 2.769151 4.086372 1.107222 4.393911 5.956166 4.003613 5.454212 4.466721 7.126556 7.747525 7.097915 2.382750 6.780009 7.509267 6.463936 8.604896 8.052580 9.185839 6.394303 8.053144 4.509386 1.804967 1.812700 0.000000 0.4042421 0.1379658 0.1123790 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13823 LenP2D= 43043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1085.44150735192 -1084.90568089838 0.535826453544 -1084.58869851569 0.316982382689 -1085.77203926973 -1.183340754039 -1085.89614926366 -0.124109993929 -1085.91188019830 -0.015730934639 -1085.92621274573 -0.014332547433 -1085.92810346868 -0.001890722956 -1085.92959780013 -0.001494331445 -1085.92968423700 -0.000086436869 -1085.92970351831 -0.000019281313 -1085.92971129251 -0.000007774197 -1085.92967316707 0.000038125441 -1085.92967227404 0.000000893029 -1085.92967370265 -0.000001428615 -1085.92967371243 -0.000000009779 -1085.92967376772 -0.000000055292 -1085.92967379506 -0.000000027339 -1085.92967379587 -0.000000000808 -1085.92967379591 -0.000000000044 -1085.92967379593 -0.000000000016 -1085.92967380 21 1.081818142008e+03 -6.446317167011e+03 2.322426359566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74539093e+00 -1.69985369e+00 2.05460297e-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 44 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010433675 0.014507396 -0.005780218 -0.002776183 -0.009433584 -0.000133846 -0.056966399 0.014955988 -0.080529132 -0.024566997 0.012472099 0.095472362 -0.003632492 -0.006606080 0.016950827 -0.017120788 -0.011605771 0.002352465 0.077407354 -0.024065551 -0.014243069 0.002369714 0.000384156 -0.003979741 -0.007533389 0.003471669 -0.000347023 0.004696626 -0.019759361 -0.004594842 -0.000013732 0.005810770 -0.008628123 0.005163083 -0.001931785 -0.007532920 0.004646737 0.000628699 -0.000350491 -0.012674483 0.012427240 0.002771046 -0.006469425 0.022073578 0.002185301 0.009854678 0.006627510 -0.001577667 0.002218912 -0.002165605 -0.003280985 0.002489449 0.003140307 0.001530480 0.004970831 0.012284382 -0.000523630 0.011350464 0.007989768 -0.000731176 -0.022861223 -0.002212358 0.004381407 0.004693027 -0.006851629 -0.000873937 -0.010255836 -0.011329118 0.001054820 0.001765714 -0.004157658 0.000459548 0.000776223 -0.003269986 -0.005862861 -0.002141343 -0.003792767 0.007562957 -0.000962582 0.000821091 0.003432600 0.001939975 0.002596208 0.001054682 -0.002706663 -0.001327498 0.001791966 -0.005315194 0.003341720 0.000130843 -0.000792377 -0.002801752 -0.000740621 0.003429700 -0.002986678 -0.000640168 -0.002601179 0.002135471 -0.002750492 0.004111103 -0.000403178 0.003144845 0.000510402 -0.007418186 -0.000283013 0.002439453 -0.001467149 -0.004697320 -0.004190229 0.002296532 0.001571114 0.004174818 0.002279665 0.004806767 0.001805091 -0.004570856 0.001225160 -0.000133812 -0.001872473 -0.000016373 0.000121866 0.000156642 -0.000072619 0.007955642 -0.002249904 -0.001573612 0.008499341 0.000630973 0.004018167 0.005890447 0.001247066 -0.006153478 0.095472362 0.015458677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.95511956762 -1085.95513453638 -0.000014968754 -1085.95513342877 0.000001107607 -1085.95513457634 -0.000001147569 -1085.95513464435 -0.000000068013 -1085.95513465058 -0.000000006230 -1085.95513465240 -0.000000001815 -1085.95513465248 -0.000000000083 -1085.95513465249 -0.000000000006 -1085.95513465 9 1.080874317760e+03 -6.400340886270e+03 2.300088386585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818618 -18.794559 -18.791773 -18.750281 -14.202085 -14.026795 -14.005622 -9.994937 -9.975611 -9.972449 -9.969787 -9.964255 -9.947981 -9.947690 -9.947665 -9.943831 -9.942833 -9.940003 -9.939198 -9.934092 -9.916341 -9.905268 -9.901295 -1.101716 -0.995739 -0.946252 -0.933005 -0.879847 -0.861205 -0.805801 -0.768759 -0.727936 -0.711540 -0.709824 -0.700110 -0.665135 -0.653714 -0.643736 -0.606385 -0.590846 -0.584299 -0.567664 -0.531657 -0.524357 -0.500712 -0.492775 -0.485321 -0.468251 -0.464295 -0.454892 -0.445234 -0.444290 -0.440974 -0.435930 -0.430669 -0.422034 -0.411420 -0.409949 -0.405421 -0.401779 -0.390494 -0.385531 -0.373711 -0.367079 -0.359622 -0.355528 -0.348563 -0.344203 -0.340625 -0.336091 -0.333247 -0.319897 -0.313107 -0.307350 -0.293386 -0.286136 -0.280839 -0.260161 -0.247918 -0.240832 -0.226382 -0.221275 -0.214857 -0.207966 -0.202176 -0.124144 -0.093169 -0.061910 -0.032832 0.019857 0.025588 0.043057 0.051098 0.064451 0.067155 0.071374 0.075744 0.079859 0.088229 0.093798 0.097368 0.106489 0.109053 0.118925 0.126861 0.129326 0.135535 0.138030 0.142367 0.144501 0.148838 0.151906 0.157629 0.160432 0.161823 0.167247 0.168855 0.172222 0.174899 0.185472 0.191275 0.194409 0.200560 0.202609 0.212030 0.216708 0.226078 0.229310 0.235753 0.243138 0.249710 0.255156 0.260508 0.264508 0.265957 0.269108 0.273102 0.278600 0.283218 0.288467 0.291483 0.293896 0.301691 0.311864 0.316248 0.325931 0.334977 0.335721 0.346470 0.348373 0.354308 0.357155 0.365808 0.366559 0.376274 0.379000 0.382534 0.390047 0.401840 0.405430 0.414370 0.417784 0.424019 0.434031 0.439678 0.442887 0.451945 0.467098 0.472708 0.483926 0.491922 0.508021 0.518360 0.531566 0.537820 0.549448 0.556537 0.572118 0.581670 0.592474 0.603957 0.614159 0.626098 0.631197 0.644815 0.655788 0.666898 0.686016 0.707071 0.716212 0.722845 0.732727 0.757726 0.771508 0.774797 0.786288 0.795100 0.805881 0.813904 0.822610 0.840088 0.850089 0.856511 0.866765 0.879089 0.893275 0.928028 0.928441 0.930359 0.957613 0.962373 0.971869 0.976698 1.002821 1.015629 1.021071 1.023793 1.030571 1.035129 1.038699 1.051822 1.056980 1.070951 1.088340 1.095737 1.101266 1.112565 1.125470 1.152805 1.168200 1.180199 1.187247 1.199015 1.215911 1.228946 1.243304 1.266609 1.309880 1.340574 1.362702 1.380769 1.422193 1.439684 1.490843 1.502479 1.593836 1.723480 1.777536 1.779516 22.280156 22.476457 22.483660 22.491765 22.535322 22.542601 22.553557 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 1.13234 0.85943 0.94139 0.93329 1.02046 1.16652 1.25215 0.25080 0.43069 0.48474 1.13233 0.85934 0.94651 0.90327 1.12757 1.00351 1.29758 0.30319 0.21024 0.46811 1.13278 0.85880 0.99295 0.92950 1.05904 1.13152 1.08881 0.28231 0.37891 0.34336 1.13279 0.85876 0.99690 0.92649 1.37154 0.96089 0.94270 0.44460 0.26644 0.26044 1.15941 0.83093 0.82266 0.77045 0.91033 1.03349 1.06043 0.08581 0.22552 0.29240 1.15977 0.83025 0.89038 0.75758 1.13020 0.94941 0.83977 0.19663 -0.04186 0.26005 1.15966 0.83052 0.89290 0.65539 0.98748 0.96654 0.95452 0.15376 0.20604 0.17952 1.17435 0.81413 0.73134 0.65397 0.78015 0.95075 0.89412 0.03962 0.27688 0.12279 1.17439 0.81396 0.73369 0.63376 0.84273 0.84830 0.87036 0.04949 0.10788 0.10514 1.17439 0.81380 0.75656 0.41134 0.89652 0.92973 0.75675 -0.19979 -0.11554 0.19836 1.17436 0.81425 0.73397 0.61768 0.90380 0.80425 0.91186 0.10085 0.09597 0.14413 1.17436 0.81425 0.73452 0.61616 0.89974 0.88726 0.83305 0.16395 0.08459 0.11867 1.17432 0.81370 0.74735 0.50933 0.90884 0.91493 0.78857 -0.22365 -0.17903 0.19775 1.17431 0.81377 0.75627 0.43021 0.90575 0.87713 0.81460 0.16325 0.07430 0.21174 1.17436 0.81397 0.75176 0.57423 0.93719 0.93055 0.75436 0.11371 0.05623 0.22545 1.17425 0.81392 0.73891 0.59150 0.92383 0.91191 0.81699 0.20066 0.14130 0.28719 1.17424 0.81435 0.72583 0.68538 0.87726 0.92530 0.90690 0.14616 0.22316 0.19734 1.17424 0.81435 0.72601 0.68445 0.92453 0.85764 0.92711 0.22323 0.11331 0.22309 1.17437 0.81378 0.76446 0.37952 0.80800 0.93026 0.83446 -0.08896 -0.19283 0.19194 1.17442 0.81411 0.76976 0.51139 0.88228 0.95190 0.74799 0.14969 0.15632 0.21781 1.17443 0.81391 0.77186 0.32805 0.95542 0.76708 0.81517 -0.11443 -0.02786 0.19145 1.17432 0.81396 0.74972 0.61262 0.93289 0.92498 0.77674 0.19026 0.12532 0.21565 1.17435 0.81431 0.74874 0.68997 0.77774 0.90145 0.95691 0.10237 0.19176 0.17762 0.51424 0.26173 0.51414 0.24152 0.51729 0.28440 0.51285 0.28187 0.51794 0.27224 0.51340 0.28084 0.51734 0.27028 0.50680 0.20390 0.51600 0.23991 0.50851 0.26038 0.51181 0.27538 0.50875 0.27307 0.50898 0.26503 0.51151 0.26651 0.50881 0.27170 0.45668 0.18024 0.51573 0.23813 0.50426 0.20076 0.51190 0.23291 0.51166 0.26905 0.51113 0.26278 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 44 O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.471818 -0.251656 -0.197972 -0.161571 -0.191431 0.027824 0.013672 -0.438095 -0.179705 0.377880 -0.301121 -0.326571 0.347886 -0.221332 -0.331822 -0.600469 -0.675913 -0.667960 0.384987 -0.375660 0.324908 -0.516458 -0.535223 0.224026 0.244342 0.198304 0.205277 0.209812 0.205759 0.212380 0.289296 0.244092 0.231110 0.212811 0.218181 0.225995 0.221979 0.219492 0.363082 0.246144 0.294979 0.255188 0.219286 0.226086 0.00000 4.00953064e+00 -2.14107918e+00 3.80372087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1912 -5.4421 0.9668 11.5936 -156.1295 -124.9017 -141.3646 2.8290 9.9847 2.2523 -15.3309 15.8969 -0.5660 2.8290 9.9847 2.2523 204.3871 -26.7568 -4.4715 -0.0940 -48.9642 10.7969 -16.8213 -6.6315 -16.8392 28.7098 -9438.4516 -2451.1395 -723.5910 124.9395 120.0154 -67.8239 -71.8130 32.8220 -66.2251 -2020.3210 -1615.2822 -605.8069 -48.3534 27.4424 -4.6435 0 -1085.9551347 7.661E-9 1.833E-5 -11.3981467,11.8189504,-0.4208037,2.1033267,7.4233589,1.674537 C01 [X(C16H21N3O4)] 4.0095306 -2.1410792 0.3803721 @ -0.000097884 0.000038596 -0.000057536 -0.000002341 0.000004377 0.000005218 0.000021477 0.000025455 0.000022171 -0.000003994 0.000024289 0.000026489 -0.000007195 -0.000004795 0.000006737 -0.000002623 0.000007647 0.000003447 -0.000036745 -0.000051504 -0.000034554 -0.000002307 -0.000014842 0.000010849 0.000026161 -0.000006191 -0.000015285 -0.000026014 -0.000004291 0.000007249 -0.000012111 -0.000017552 0.000005872 0.000005614 -0.000005982 -0.000006235 -0.000002843 0.000002881 -0.000002852 0.000003469 -0.000016492 0.000001599 0.000009105 -0.000003366 0.000002538 -0.000003369 -0.000003720 0.000002821 0.000014783 -0.000006146 -0.000012894 -0.000011342 0.000002777 0.000002581 0.000016587 0.000025061 -0.000004762 -0.000000149 -0.000000535 -0.000006860 0.000013488 -0.000004471 -0.000002481 -0.000011196 -0.000005290 0.000009028 -0.000001793 0.000002360 -0.000005986 0.000004389 0.000000730 0.000002192 0.000011558 0.000012577 0.000013774 -0.000012593 0.000004575 0.000005118 -0.000002088 0.000003573 -0.000006316 0.000004412 0.000003320 -0.000002029 0.000003553 0.000006952 -0.000017487 -0.000001985 -0.000001734 0.000014728 0.000002670 0.000001726 0.000002360 0.000001369 0.000003056 0.000000883 -0.000007184 0.000005245 -0.000001621 -0.000000740 -0.000014062 -0.000007637 -0.000001921 0.000006303 -0.000005086 0.000002787 -0.000009186 -0.000002843 -0.000010359 -0.000010602 -0.000003105 0.000001982 0.000002038 0.000001734 0.000109440 -0.000010702 0.000045285 0.000004870 0.000002858 0.000009239 0.000005649 -0.000000810 -0.000001392 -0.000003304 0.000001718 -0.000002295 -0.000001025 0.000001645 -0.000001644 -0.000000259 0.000002512 -0.000001010 298.1888999999998 AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274258 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-513.inp" -scrdir="/scratch/" chk=000274258-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 000274258 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000143 0.000039 0.101884 0.025913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.062563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.4230212819 272 636 272 85 85 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 44 44 44 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 0 298.1888999999998 AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.786090 0.000000 8.357906 5.088792 0.000000 7.714730 5.760466 2.284670 0.000000 2.625919 6.727203 9.423540 8.615050 0.000000 5.069680 5.631430 3.881094 2.915208 6.525555 0.000000 7.431676 4.813487 1.293437 1.283323 8.401319 2.864693 0.000000 2.433445 5.560493 7.964331 7.145097 1.487255 5.171100 6.925715 0.000000 1.453866 5.378895 7.318965 6.761180 2.481813 4.396470 6.391688 1.576131 0.000000 2.443254 5.015273 5.968566 5.331493 3.806327 2.877294 5.003721 2.561987 1.520284 0.000000 3.501411 6.595851 9.989860 9.457038 1.494825 7.470458 9.080317 2.483304 3.219582 4.659578 0.000000 3.727249 7.794306 10.324940 9.245224 1.495016 7.310890 9.210642 2.497541 3.748316 4.850758 2.503859 0.000000 3.791866 3.776605 4.751821 4.361145 4.721445 2.497243 3.838409 3.316567 2.591312 1.444623 5.352097 5.767201 0.000000 4.896968 4.257035 3.543413 3.000367 6.011208 1.380473 2.535916 4.575930 3.887693 2.468930 6.758409 6.917580 1.451218 0.000000 2.750338 6.208950 6.137790 5.236907 4.568143 2.447257 5.135038 3.496913 2.525997 1.398648 5.643520 5.389533 2.441939 2.768924 0.000000 4.428179 2.486463 5.028130 5.029294 4.803069 3.782623 4.302925 3.484431 3.033901 2.531943 5.060152 5.937191 1.434164 2.496821 3.778818 0.000000 4.085328 7.938773 11.318490 10.830440 2.532130 8.653407 10.437600 3.811915 4.271621 5.786192 1.539597 3.184730 6.635034 8.041492 6.616085 6.411258 0.000000 3.748162 8.659565 10.470032 9.166094 2.529109 7.105836 9.294209 3.171123 4.121066 4.953801 3.830004 1.539416 6.056504 7.004919 5.082373 6.561508 4.312365 0.000000 6.199091 3.650958 2.371589 2.374791 7.065618 2.432990 1.484677 5.601027 5.055604 3.772313 7.656044 7.969917 2.465779 1.440153 4.208810 2.819926 9.012254 8.193195 0.000000 4.170499 6.424369 5.206119 4.164635 5.898578 1.347224 4.211495 4.709083 3.840846 2.447380 6.974979 6.630594 2.799148 2.326521 1.427041 4.229889 8.015418 6.237932 3.647408 0.000000 5.821465 1.397451 4.270716 4.669032 6.093286 4.242321 3.768915 4.775506 4.434392 3.800644 6.243511 7.159080 2.459650 2.864851 4.898988 1.400716 7.619051 7.824759 2.428519 5.034922 0.000000 6.595568 2.369255 2.884692 3.451026 7.129038 3.716954 2.448594 5.712537 5.293593 4.298512 7.468997 8.104396 2.854981 2.482361 5.081045 2.458861 8.857496 8.575572 1.386946 4.806372 1.428786 0.000000 6.581927 1.465695 6.497950 7.059722 6.185059 6.543682 6.159083 5.268446 5.220264 5.279668 5.755514 7.292650 4.326573 5.179429 6.614960 2.893271 7.005544 8.357481 4.875178 7.114821 2.449908 3.720418 0.000000 3.393295 4.728062 7.661583 6.965680 2.174836 5.362726 6.668554 1.111296 2.233049 2.972373 2.637306 3.073777 3.237725 4.520395 4.126456 2.988007 4.148403 4.005455 5.299134 5.172645 4.120253 5.173060 4.363838 0.000000 2.820718 6.037205 7.858691 6.740853 2.115704 4.846876 6.717990 1.103070 2.185875 2.650418 3.390910 2.520557 3.442181 4.449640 3.244814 3.903292 4.634421 2.741786 5.531185 4.324790 5.119111 5.837877 5.951047 1.789311 0.000000 2.105040 4.885065 7.377558 7.150768 2.891422 4.911243 6.592837 2.206874 1.114247 2.163887 3.091707 4.331800 2.795477 4.193374 3.333902 2.789244 4.089893 4.964233 5.175509 4.538669 4.131333 5.172876 4.543551 2.471684 3.085754 0.000000 4.476262 6.528666 10.247595 9.687373 2.157478 7.973111 9.331346 2.937577 3.978973 5.288204 1.115991 2.704031 5.778466 7.158053 6.349210 5.307003 2.191842 4.211621 7.915175 7.603506 6.341233 7.600438 5.601477 2.729580 3.734945 3.846229 0.000000 3.340163 5.787709 9.312527 9.004018 2.107474 7.025308 8.497507 2.521746 2.822171 4.221321 1.106471 3.416845 4.765532 6.211707 5.346992 4.329054 2.162996 4.623973 7.036669 6.636957 5.483957 6.762679 4.912901 2.505500 3.595745 2.343927 1.784056 0.000000 4.492508 7.512671 10.164802 9.015502 2.157543 7.394565 9.029568 2.701571 4.196275 5.126666 2.952556 1.115380 5.817557 6.907810 5.757117 5.867918 3.885359 2.190046 7.822802 6.874839 6.957041 7.878441 7.039512 2.926092 2.576178 4.757923 2.747835 3.803295 0.000000 4.376526 8.534477 11.336986 10.324028 2.108055 8.350311 10.249499 3.409698 4.548641 5.789033 2.552483 1.104387 6.721122 7.931783 6.348699 6.790343 2.730129 2.164730 8.972383 7.639283 8.006513 9.035407 7.882148 3.901613 3.596192 4.976603 2.669278 3.624238 1.780433 0.000000 2.333562 7.144901 7.188881 6.229372 4.401502 3.425893 6.194403 3.641109 2.705385 2.149882 5.567536 5.117927 3.432714 3.861019 1.092508 4.672128 6.337765 4.599150 5.300989 2.200797 5.882216 6.153081 7.413575 4.493176 3.362255 3.601954 6.377035 5.405467 5.656109 6.000896 0.000000 4.079880 2.766650 6.096073 6.098916 4.121245 4.676319 5.395460 3.000317 2.679399 2.773277 4.137730 5.350594 2.188774 3.484169 4.156300 1.092795 5.465804 6.170594 3.912705 4.898459 2.167007 3.450001 2.577749 2.409286 3.688588 2.171398 4.370374 3.333536 5.327941 6.092319 4.872161 0.000000 3.564616 8.201103 11.245583 10.800335 2.785071 8.421539 10.391032 3.976778 4.061615 5.564980 2.184376 3.600635 6.552704 7.924754 6.257719 6.487649 1.103975 4.418516 8.988999 7.678526 7.764498 8.943028 7.357582 4.515219 4.781237 3.887102 3.109239 2.508837 4.484903 3.270830 5.865909 5.604615 0.000000 4.662892 8.790109 12.082595 11.428009 2.847813 9.269905 11.134628 4.290857 4.968006 6.449622 2.207754 2.950763 7.366941 8.732678 7.166231 7.224243 1.104541 3.995840 9.742349 8.564711 8.442119 9.644009 7.880810 4.688237 4.925565 4.971229 2.572686 3.101772 3.662392 2.160252 6.797097 6.321424 1.788035 0.000000 4.953926 8.054850 11.790927 11.469509 3.479360 9.378344 10.985210 4.615984 5.010564 6.512163 2.183218 4.160867 7.220453 8.659894 7.449670 6.808479 1.105375 5.380530 9.526222 8.828836 7.913529 9.229763 6.969192 4.756817 5.525776 4.616305 2.517375 2.493237 4.716321 3.646639 7.245435 5.784280 1.792451 1.781507 0.000000 3.446814 9.157176 10.856528 9.640033 2.796370 7.337719 9.719862 3.604561 4.195663 5.109723 4.007111 2.187434 6.366485 7.332264 5.106678 6.949867 4.169899 1.103980 8.609315 6.331580 8.283967 9.045375 8.826794 4.577135 3.346179 5.001127 4.611138 4.751055 3.109560 2.507334 4.429220 6.531112 4.024174 3.854671 5.269510 0.000000 3.537606 8.209790 9.587126 8.178985 2.831733 6.167569 8.382984 2.924442 3.771175 4.292152 4.289820 2.207800 5.364917 6.163779 4.275148 6.031667 5.020609 1.104533 7.367186 5.311222 7.259515 7.866462 8.089581 3.779477 2.174188 4.758224 4.688402 4.897784 2.580438 3.102588 3.863685 5.813530 5.063518 4.882872 6.082825 1.784943 0.000000 4.845715 9.507499 11.281126 9.843664 3.476257 7.941772 10.069517 4.139816 5.196853 5.961165 4.640577 2.181110 7.004447 7.882098 6.028334 7.495258 5.019503 1.105293 9.029778 7.090042 8.703998 9.419933 9.203418 4.853267 3.618795 6.036717 4.847314 5.533031 2.504231 2.502717 5.539697 7.121309 5.224880 4.499028 6.043911 1.792815 1.782660 0.000000 1.019008 7.196826 9.159281 8.432393 1.871285 5.902368 8.190981 2.248420 1.938232 3.200164 2.797111 2.891569 4.479298 5.662917 3.594427 4.944826 3.249088 3.032700 6.921727 5.018153 6.342831 7.224979 6.834020 3.261807 2.697779 2.506807 3.794273 2.917863 3.780832 3.420031 3.127942 4.437732 2.791276 3.708191 4.214015 2.692757 3.094448 4.120686 0.000000 4.791250 7.485976 5.738366 4.569900 6.648913 2.076038 4.801344 5.568865 4.718242 3.439583 7.809270 7.264908 3.894673 3.306423 2.193796 5.324282 8.757244 6.665563 4.506714 1.095936 6.092154 5.755195 8.206102 6.130178 5.087661 5.470124 8.480397 7.538532 7.560915 8.257304 2.544314 5.983290 8.349573 9.242609 9.620909 6.673675 5.708959 7.447314 5.624025 0.000000 7.675873 2.554336 2.693964 3.695809 8.124172 4.596222 2.657698 6.723252 6.359824 5.391357 8.388426 9.076882 3.947770 3.475289 6.146452 3.440837 9.786941 9.591869 2.166646 5.775075 2.184848 1.092978 4.018050 6.104602 6.850655 6.183044 8.443209 7.662632 8.785847 9.993213 7.225288 4.342121 9.914818 10.583078 10.096562 10.097479 8.884718 10.406916 8.292291 6.666118 0.000000 7.639425 2.048293 7.062905 7.788924 7.117457 7.526500 6.857139 6.280088 6.294803 6.377305 6.561559 8.178685 5.390399 6.151476 7.706376 3.962757 7.748518 9.314821 5.686329 8.164757 3.323821 4.416554 1.099154 5.330409 6.967327 5.582858 6.298350 5.737492 7.867765 8.703990 8.512127 3.672046 8.163371 8.612984 7.591486 9.809316 9.087234 10.123632 7.853344 9.251829 4.471212 0.000000 6.205603 2.132144 6.976995 7.194434 5.428530 6.581532 6.450827 4.576929 4.831651 5.057099 5.002276 6.417241 4.260814 5.249176 6.421371 2.883722 6.328882 7.547336 5.118290 7.038803 2.777034 4.101419 1.107539 3.572688 5.242681 4.270213 4.714301 4.296244 6.076656 6.989860 7.155043 2.373885 6.798722 7.118198 6.338692 8.093504 7.331703 8.332006 6.323274 8.132784 4.527793 1.804647 0.000000 6.103398 2.131616 6.755090 7.420484 5.959151 6.529253 6.453745 5.147661 4.850279 5.035019 5.436358 7.212637 4.244512 5.223754 6.373135 2.883456 6.547288 8.266701 5.106048 6.975592 2.769152 4.086373 1.107223 4.393911 5.956166 4.003613 5.454212 4.466720 7.126557 7.747524 7.097915 2.382750 6.780009 7.509266 6.463936 8.604896 8.052581 9.185840 6.394303 8.053145 4.509386 1.804967 1.812700 0.000000 C16H21N3O4 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 0 298.1888999999998 AuxInfo=1/0/N:17,18,23,11,12,15,20,16,22,8,21,10,13,19,9,14,6,5,7,1,3,4,2/E:(1,2)(4,5)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2,21.1,22.1/rA:44OOO1O1NN2NCCC3CCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s1s8;s9;s5;s5;s10;s6s13;s10;s13;s11;s12;s7s14;s6s15;s2s16;s19s21;s2;s8;s8;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s1;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042421 0.1379658 0.1123790 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= 16290 NPrTT= 83167 LenC2= 13823 LenP2D= 43043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1085.45914463167 -1085.50793987237 -0.048795240700 -1083.58974341051 1.918196461856 -1085.67618045198 -2.086437041466 -1085.84901086130 -0.172830409322 -1085.48956544598 0.359445415319 -1085.90145887820 -0.411893432222 -1085.94923685804 -0.047777979831 -1085.95245276270 -0.003215904669 -1085.95502799971 -0.002575237001 -1085.95507970569 -0.000051705988 -1085.95513600431 -0.000056298622 -1085.95512574052 0.000010263791 -1085.95513567586 -0.000009935339 -1085.95513632855 -0.000000652692 -1085.95513808212 -0.000001753562 -1085.95513839701 -0.000000314898 -1085.95513840048 -0.000000003472 -1085.95513840085 -0.000000000363 -1085.95513840090 -0.000000000050 -1085.95513840089 0.000000000011 -1085.95513840 21 1.080874289278e+03 -6.400340814005e+03 2.300088365044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448821. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.65D+02 1.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.10D+02 7.14D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.84D+00 1.21D-01. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.52D-03 3.17D-03. 90 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.71D-07 2.98D-05. 14 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.29D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 6.34D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.814 2.568 255.689 9.502 4.738 137.067 489.071 38.646 555.753 21.635 0.892 260.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4817.400S 2018-03-12T13:53:50.000+01:00 -18.81862 -18.79456 -18.79177 -18.75028 -14.20208 -14.02678 -14.00563 -9.99494 -9.97561 -9.97245 -9.96980 -9.96426 -9.94798 -9.94768 -9.94766 -9.94383 -9.94284 -9.94001 -9.93920 -9.93409 -9.91634 -9.90527 -9.90130 -1.10172 -0.99574 -0.94625 -0.93301 -0.87985 -0.86120 -0.80580 -0.76876 -0.72794 -0.71154 -0.70982 -0.70011 -0.66514 -0.65371 -0.64374 -0.60639 -0.59085 -0.58430 -0.56767 -0.53166 -0.52436 -0.50071 -0.49278 -0.48532 -0.46825 -0.46429 -0.45489 -0.44523 -0.44429 -0.44097 -0.43593 -0.43067 -0.42203 -0.41142 -0.40995 -0.40542 -0.40178 -0.39049 -0.38553 -0.37371 -0.36708 -0.35962 -0.35553 -0.34856 -0.34420 -0.34063 -0.33609 -0.33325 -0.31990 -0.31311 -0.30735 -0.29339 -0.28614 -0.28084 -0.26016 -0.24792 -0.24083 -0.22638 -0.22127 -0.21486 -0.20797 -0.20217 -0.12414 -0.09317 -0.06191 -0.03283 0.01985 0.02559 0.04306 0.05110 0.06445 0.06715 0.07138 0.07574 0.07986 0.08824 0.09380 0.09737 0.10649 0.10905 0.11892 0.12686 0.12933 0.13554 0.13803 0.14236 0.14450 0.14884 0.15191 0.15763 0.16043 0.16182 0.16725 0.16886 0.17222 0.17490 0.18547 0.19127 0.19441 0.20056 0.20261 0.21202 0.21672 0.22608 0.22931 0.23575 0.24313 0.24972 0.25516 0.26052 0.26451 0.26598 0.26912 0.27309 0.27858 0.28322 0.28847 0.29149 0.29390 0.30168 0.31186 0.31625 0.32592 0.33498 0.33572 0.34645 0.34837 0.35430 0.35715 0.36580 0.36656 0.37627 0.37899 0.38253 0.39004 0.40184 0.40543 0.41436 0.41777 0.42401 0.43404 0.43967 0.44289 0.45195 0.46710 0.47271 0.48391 0.49193 0.50800 0.51834 0.53156 0.53781 0.54944 0.55653 0.57211 0.58166 0.59248 0.60395 0.61415 0.62610 0.63118 0.64479 0.65578 0.66690 0.68602 0.70706 0.71620 0.72284 0.73274 0.75771 0.77151 0.77478 0.78628 0.79510 0.80588 0.81392 0.82260 0.84008 0.85010 0.85651 0.86677 0.87909 0.89326 0.92803 0.92846 0.93036 0.95761 0.96238 0.97187 0.97670 1.00281 1.01564 1.02107 1.02380 1.03057 1.03512 1.03870 1.05183 1.05698 1.07095 1.08834 1.09575 1.10131 1.11258 1.12548 1.15279 1.16819 1.18021 1.18725 1.19901 1.21592 1.22896 1.24331 1.26661 1.30989 1.34058 1.36270 1.38077 1.42219 1.43969 1.49083 1.50247 1.59385 1.72349 1.77753 1.77951 22.28015 22.47646 22.48366 22.49176 22.53532 22.54260 22.55356 22.57616 22.61617 22.62551 22.63287 22.64882 22.67513 22.70595 22.73774 22.78125 31.33410 31.50866 31.54496 41.46721 41.53341 41.54709 41.56693 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 44 O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.471819 -0.251637 -0.197976 -0.161566 -0.191360 0.027849 0.013670 -0.438008 -0.179881 0.377939 -0.301069 -0.326613 0.347763 -0.221444 -0.331799 -0.600436 -0.675900 -0.667943 0.385035 -0.375639 0.324937 -0.516419 -0.535277 0.224012 0.244311 0.198388 0.205261 0.209806 0.205754 0.212380 0.289289 0.244099 0.231096 0.212805 0.218176 0.225983 0.221979 0.219496 0.363058 0.246144 0.294960 0.255199 0.219295 0.226104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C C C C C C C C C C -0.108761 -0.251637 -0.197976 -0.161566 -0.191360 0.027849 0.013670 0.030315 0.018508 0.377939 0.113998 0.091520 0.347763 -0.221444 -0.042510 -0.356338 -0.013824 -0.000484 0.385035 -0.129495 0.324937 -0.221459 0.165321 0.00000 -3.97261924e+00 2.16786116e+00 5.68668193e-01 2.78814145e+02 2.56763496e+00 2.55688623e+02 9.50154001e+00 4.73813348e+00 1.37066958e+02 -6.2465 -5.8024 -0.0003 0.0008 0.0009 5.0161 20.2391 23.9756 28.5992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5494 23.8350 28.4744 45.6056 56.8989 69.3587 80.9034 85.6947 97.1070 133.2118 143.0994 150.4177 154.8599 181.5857 207.5959 213.2689 231.3522 236.7028 261.7962 285.2218 295.4894 306.5841 312.1752 330.3443 375.7900 380.5109 399.3117 438.3823 452.2586 468.3127 499.5360 513.4522 539.2524 559.6447 583.8956 632.3618 637.4269 677.0444 700.1724 705.2596 738.9349 764.1316 775.0519 795.7326 796.8836 803.1897 833.1416 859.8860 863.4066 884.7478 890.6008 904.5358 906.5980 916.6082 982.9375 991.0686 1005.5733 1015.6416 1032.9749 1063.0768 1070.5147 1075.4695 1085.3351 1088.1041 1109.4292 1113.8062 1155.6140 1156.6056 1194.4729 1199.5323 1210.9579 1228.5416 1232.6876 1237.0304 1260.6724 1264.9524 1281.0705 1288.7956 1308.9953 1344.9783 1349.1230 1360.5208 1363.1299 1370.1582 1373.6119 1385.6302 1390.2038 1393.9162 1401.3454 1426.5877 1435.0432 1454.0976 1461.2637 1465.4386 1467.3459 1469.9561 1471.2430 1475.9129 1478.8349 1485.3906 1490.9124 1501.7092 1556.4163 1584.9046 1624.8579 2900.7117 2907.6164 2910.2899 2947.3418 2961.2119 2987.7491 2988.3134 3020.2715 3045.8536 3050.7544 3072.4308 3081.7190 3084.3386 3088.5816 3092.7450 3094.9631 3133.1209 3135.0493 3167.2592 3183.7994 3183.9765 3.9080 3.8339 4.8798 8.0008 3.1501 2.9276 3.2625 2.7237 3.8636 4.5655 3.6010 4.5305 2.4449 2.8835 1.5477 2.9872 1.3629 1.7705 2.8432 2.2397 4.4563 3.3522 5.3399 4.9143 5.2530 2.7414 6.3719 2.6616 5.3991 2.9582 4.9808 5.6524 4.4302 4.4478 3.7035 3.9433 4.8055 4.4857 7.3071 6.3180 4.1611 2.4622 1.2613 1.4033 1.1477 2.5726 3.0588 2.3473 5.0342 1.3486 3.6296 2.4631 2.2041 2.3333 1.6227 1.9547 5.0802 3.1422 2.6518 2.5482 2.1019 2.1568 2.7626 2.0422 1.9334 1.2619 1.5090 1.4947 2.3559 2.2322 2.0122 2.3141 4.8274 1.6462 2.6249 1.3045 1.1384 1.2218 2.0016 1.5510 1.3125 2.0612 1.4294 1.4888 3.2769 10.4591 1.2248 1.2295 1.5236 1.4807 2.5496 1.0950 2.3213 1.0520 1.0506 1.0914 1.0923 1.0550 1.0466 1.0743 1.0789 4.9545 7.7335 6.9838 7.0380 1.0696 1.0799 1.0722 1.0687 1.0332 1.0358 1.0359 1.0908 1.0896 1.1040 1.0937 1.0970 1.0975 1.0759 1.1007 1.0899 1.0993 1.0908 1.0898 1.0937 1.0933 0.0009 0.0013 0.0023 0.0098 0.0060 0.0083 0.0126 0.0118 0.0215 0.0477 0.0434 0.0604 0.0345 0.0560 0.0393 0.0801 0.0430 0.0584 0.1148 0.1074 0.2293 0.1856 0.3066 0.3160 0.4371 0.2339 0.5986 0.3014 0.6506 0.3823 0.7323 0.8780 0.7590 0.8208 0.7439 0.9291 1.1504 1.2115 2.1106 1.8515 1.3387 0.8471 0.4464 0.5235 0.4294 0.9778 1.2509 1.0226 2.2111 0.6220 1.6962 1.1874 1.0674 1.1550 0.9237 1.1312 3.0266 1.9097 1.6671 1.6968 1.4192 1.4698 1.9173 1.4246 1.4021 0.9223 1.1873 1.1781 1.9804 1.8924 1.7385 2.0579 4.3219 1.4842 2.4579 1.2298 1.1008 1.1957 2.0207 1.6531 1.4075 2.2479 1.5648 1.6468 3.6428 11.8315 1.3947 1.4075 1.7629 1.7754 3.0935 1.3641 2.9204 1.3311 1.3328 1.3895 1.3930 1.3540 1.3486 1.3966 1.4129 6.5830 11.0377 10.3359 10.9479 5.3025 5.3792 5.3506 5.4699 5.3380 5.4480 5.4503 5.8625 5.9559 6.0541 6.0830 6.1384 6.1514 6.0469 6.2033 6.1511 6.3581 6.3165 6.4412 6.5318 6.5301 0.1893 0.4591 0.8400 1.2895 0.8040 0.0588 1.0836 2.5568 1.1462 2.5401 0.0878 0.7863 0.2399 1.1986 2.4882 6.7211 0.4959 1.4808 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