Gaussian 09 GINC-KIMIK2020 CBGUSER 000004850 EM64L-G09RevD.01 14-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 280.1967999999998 0 1 AuxInfo=1/0/N:22,15,18,20,21,7,8,9,10,14,11,19,12,17,16,13,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OONNN2N2CCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29514.inp" -scrdir="/scratch/" chk=000004850.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 16 19 17 19 7 8 11 9 10 13 13 20 13 21 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 18 34 17 18 35 36 37 22 38 22 39 40 1.361 1.4423 1.3609 1.4421 1.468 1.4682 1.4624 1.4661 1.4684 1.3994 1.3602 1.3492 1.3603 1.3491 1.5308 1.0948 1.099 1.5304 1.0985 1.0968 1.0969 1.0973 1.0975 1.0964 1.5056 1.0979 1.0984 1.3903 1.3996 1.3799 1.0844 1.3969 1.0868 1.3761 1.3797 1.084 1.096 1.096 1.3799 1.0847 1.38 1.0847 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 3 3 3 12 12 31 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 1 1 1 2 2 36 5 5 22 6 6 22 20 20 21 1 2 3 3 3 4 4 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 19 19 8 11 11 10 13 13 20 21 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 15 15 5 6 6 16 33 33 18 34 34 14 17 17 16 18 18 17 35 35 2 36 37 36 37 37 22 38 38 22 39 39 21 40 40 101.0059 101.0193 109.8848 110.5427 110.5259 115.6349 119.735 118.0236 116.0913 116.0785 111.0698 112.6319 110.4233 106.38 109.2293 106.9181 111.0188 110.7277 109.9831 109.5018 108.1894 107.3141 110.5494 111.0159 109.6024 107.4612 110.3733 107.7828 110.5308 109.3308 111.8792 110.3065 107.279 107.4548 111.8715 109.9773 110.4317 107.2154 110.3093 106.8615 119.2897 119.1638 121.5465 117.6549 117.6525 124.6926 117.1722 122.4821 120.3405 120.1254 120.8106 119.064 125.9229 112.3223 121.7547 112.3197 125.9393 121.7409 117.6602 120.828 121.5118 113.3328 108.6679 108.6686 108.6801 108.6722 108.7309 123.7407 115.2934 120.9659 123.757 115.2918 120.9512 115.6398 122.1807 122.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 16 16 16 19 19 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 20 20 13 13 21 21 13 13 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 1 1 14 14 2 2 16 16 5 5 38 38 6 6 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 16 16 19 19 19 17 17 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 14 17 2 36 37 16 18 1 36 37 9 23 24 9 23 24 10 25 26 10 25 26 12 31 32 12 31 32 7 27 28 7 27 28 8 29 30 8 29 30 5 6 5 6 4 6 22 38 4 5 22 39 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 14 15 14 15 14 15 16 33 16 33 18 34 18 34 1 17 1 17 17 35 17 35 2 18 2 18 15 35 15 35 21 40 21 40 20 40 20 40 -179.9543 -0.029 0.0423 -120.8826 120.9576 0.0191 179.9489 -0.0386 120.8794 -120.9518 -60.0179 -179.23 61.3195 177.7249 58.5128 -60.9376 60.0466 -61.8095 179.7531 -177.6863 60.4577 -57.9798 -59.9994 -179.0292 63.2754 178.12 59.0902 -58.6051 -49.5977 -168.7612 72.284 159.4454 40.2819 -78.6729 49.6452 -71.9619 169.1291 -158.8792 79.5136 -39.3953 -0.0055 179.9538 -150.282 29.6773 179.9678 0.0116 0.0087 179.9928 -179.9715 -0.0153 -0.0009 179.9972 53.779 175.0721 -67.6478 176.6717 -62.0353 55.2448 -68.2558 53.0372 170.3173 -53.8193 67.21 -176.043 68.7494 -170.2213 -53.4743 -174.5905 -53.5613 63.1858 -44.9945 134.9972 75.6554 -104.3528 -168.3386 11.6532 179.9961 -0.8294 0.0046 179.179 -179.9945 0.0764 -0.003 -179.9321 179.9144 -0.0043 0.7213 -179.1974 0.0009 -179.9718 179.9313 -0.0414 0.0069 -179.9264 179.9357 0.0025 -179.9244 0.0481 -0.0006 179.9719 -0.0228 179.9925 179.9939 0.0093 0.0187 -179.9967 -179.9793 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 11709 LenP2D= 37223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.69D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00263 0.00666 0.00738 0.00993 0.01225 0.01338 0.01531 0.01589 0.02009 0.02114 0.02150 0.02176 0.02187 0.02245 0.02261 0.02273 0.02333 0.02346 0.02350 0.02355 0.02363 0.02401 0.02894 0.02904 0.04123 0.04573 0.04766 0.04943 0.05061 0.05472 0.05725 0.06072 0.06211 0.06534 0.07506 0.07932 0.08790 0.08892 0.08985 0.09067 0.09108 0.09870 0.09931 0.10024 0.11669 0.11924 0.12710 0.13404 0.14945 0.15757 0.15983 0.16000 0.16000 0.16012 0.16036 0.16449 0.17783 0.21629 0.21860 0.22184 0.22469 0.23164 0.23495 0.24162 0.24624 0.24987 0.25013 0.25240 0.27996 0.28398 0.29296 0.31333 0.31949 0.33281 0.33801 0.33824 0.33866 0.33911 0.33974 0.34002 0.34012 0.34043 0.34091 0.34143 0.34213 0.34307 0.35141 0.35186 0.35427 0.35458 0.35489 0.35547 0.35697 0.35861 0.36145 0.36680 0.36946 0.38426 0.42033 0.43470 0.44848 0.46084 0.46145 0.47341 0.47722 0.48277 0.49495 0.49900 0.51729 0.51972 0.53567 0.54777 0.55615 RFO step: Lambda=-6.16277610D-08. 1 2 3 0.00144074 0.00000139 0.00000000 0.00000092 0.00000034 0.00000034 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 D101 D102 D103 D104 D105 D106 D107 D108 2.68259 2.80984 2.68091 2.81181 2.80672 2.80420 2.80077 2.78797 2.78655 2.60379 2.61791 2.56579 2.61826 2.56567 2.91092 2.08716 2.11619 2.91359 2.11628 2.09055 2.07902 2.09550 2.09572 2.07914 2.88373 2.09596 2.11597 2.69672 2.67524 2.63364 2.06541 2.69091 2.07125 2.66834 2.63706 2.06511 2.08616 2.08608 2.67457 2.07227 2.67451 2.07230 2.06345 1.84439 1.84138 1.93686 1.96908 1.96848 2.00106 2.14209 2.13995 2.03039 2.03055 1.92848 1.89708 1.94057 1.90752 1.90538 1.88403 1.92613 1.95091 1.89806 1.89935 1.90432 1.88416 1.92041 1.89014 1.90315 1.94333 1.90143 1.90495 1.91927 1.90240 1.89032 1.90044 1.94390 1.90709 1.97117 1.86344 1.95748 1.90723 1.90225 1.85802 2.08301 2.10178 2.09764 2.05121 2.05110 2.18087 2.04627 2.09603 2.14073 2.12885 2.08086 2.07347 2.22399 1.92541 2.13379 1.93085 2.22973 2.12258 2.03721 2.12603 2.11993 1.88275 1.90299 1.90240 1.90178 1.90211 1.96990 2.14962 2.01838 2.11518 2.14944 2.01858 2.11516 2.02545 2.12889 2.12884 3.14049 0.00030 -0.00184 -2.06470 2.06109 -0.00254 -3.13577 0.00267 2.06631 -2.06045 -1.02344 -3.11650 1.09520 3.03126 0.93820 -1.13329 1.02607 -1.09028 3.11439 -3.02830 1.13854 -0.93998 -1.20373 2.98285 0.95407 2.86769 0.77109 -1.25770 -0.93709 -3.06483 1.14740 2.19077 0.06303 -2.00793 0.94032 -1.14181 3.06818 -2.18755 2.01350 -0.05969 0.00870 -3.13417 3.13547 -0.00740 3.13223 -0.00798 0.00090 3.14130 -3.13200 0.00821 -0.00138 -3.14140 0.95275 3.04857 -1.13279 3.03952 -1.14784 0.95398 -1.18660 0.90923 3.01105 -0.95960 1.12373 -3.05527 1.18713 -3.01273 -0.90854 -3.04413 -0.96080 1.14339 -0.72975 2.45351 1.34157 -1.75836 -2.91772 0.26554 -3.09600 0.06394 0.00403 -3.11921 3.09136 -0.05200 -0.00822 3.13161 -3.13764 0.00240 -0.01490 3.12513 0.00561 3.13991 -3.13424 0.00007 0.00146 3.13528 -3.13881 -0.00499 3.13330 -0.00103 0.00091 -3.13343 0.00504 -3.13883 -3.13530 0.00402 -0.00478 3.13908 3.13515 -0.00417 -0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00006 0.00012 0.00008 0.00000 0.00004 0.00003 0.00000 0.00004 0.00002 0.00029 0.00037 0.00030 0.00028 0.00036 0.00030 -0.00004 -0.00002 -0.00010 -0.00028 -0.00026 -0.00035 0.00017 0.00018 0.00013 0.00042 0.00042 0.00037 0.00044 0.00055 0.00018 0.00029 0.00019 0.00007 0.00019 -0.00015 -0.00035 -0.00023 0.00014 -0.00022 -0.00006 -0.00007 -0.00006 -0.00010 -0.00012 -0.00010 -0.00005 -0.00007 -0.00005 -0.00017 -0.00020 -0.00019 -0.00014 -0.00016 -0.00016 -0.00015 -0.00018 -0.00017 -0.00098 -0.00110 -0.00112 -0.00124 -0.00102 -0.00114 -0.00011 -0.00002 0.00002 0.00010 0.00012 0.00021 0.00000 0.00009 0.00006 -0.00003 -0.00003 -0.00011 -0.00001 -0.00004 -0.00010 -0.00013 0.00003 -0.00005 0.00010 0.00002 -0.00010 -0.00006 0.00000 0.00003 -0.00027 -0.00031 0.00009 0.00005 0.00009 0.00013 0.00047 0.00051 -0.00002 0.00006 -0.00008 0.00004 0.00016 0.00004 0.00020 0.00009 -0.00008 0.00001 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 -0.00006 0.00002 0.00002 -0.00009 -0.00002 -0.00009 0.00004 -0.00005 -0.00002 -0.00001 0.00004 -0.00002 -0.00008 -0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00008 -0.00002 -0.00004 0.00009 -0.00005 0.00006 0.00000 -0.00006 -0.00008 -0.00004 0.00003 0.00011 0.00003 -0.00010 0.00008 -0.00004 -0.00006 0.00012 0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00008 0.00023 -0.00007 0.00009 0.00003 0.00005 0.00009 -0.00019 -0.00018 -0.00006 -0.00002 0.00008 0.00011 0.00009 -0.00023 0.00025 -0.00001 0.00015 -0.00010 -0.00005 0.00002 -0.00001 -0.00002 -0.00004 0.00011 -0.00007 -0.00001 0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00066 0.00076 -0.00124 -0.00122 -0.00122 -0.00080 -0.00067 0.00125 0.00124 0.00124 0.00001 0.00006 0.00009 0.00011 0.00016 0.00019 0.00018 0.00027 0.00024 0.00004 0.00013 0.00010 0.00032 0.00037 0.00031 0.00041 0.00047 0.00041 -0.00010 -0.00003 -0.00024 -0.00014 -0.00007 -0.00028 0.00028 0.00020 0.00037 0.00032 0.00024 0.00041 -0.00005 -0.00022 -0.00010 -0.00026 0.00008 0.00025 0.00029 -0.00009 -0.00036 -0.00054 0.00030 0.00002 -0.00009 -0.00017 0.00004 -0.00020 -0.00028 -0.00007 -0.00008 -0.00016 0.00005 -0.00031 -0.00022 -0.00036 -0.00032 -0.00023 -0.00037 -0.00027 -0.00017 -0.00032 -0.00193 -0.00214 -0.00207 -0.00229 -0.00186 -0.00207 -0.00016 0.00016 0.00006 0.00038 0.00023 0.00031 0.00002 0.00010 0.00005 -0.00006 -0.00028 -0.00039 -0.00008 -0.00007 -0.00017 -0.00016 0.00003 -0.00010 0.00012 -0.00001 -0.00007 -0.00008 0.00008 0.00007 -0.00049 -0.00040 -0.00009 0.00000 0.00018 0.00009 0.00047 0.00038 2.68257 2.80990 2.68083 2.81185 2.80688 2.80425 2.80097 2.78806 2.78647 2.60380 2.61792 2.56574 2.61824 2.56569 2.91091 2.08716 2.11613 2.91356 2.11624 2.09053 2.07900 2.09544 2.09573 2.07916 2.88364 2.09594 2.11588 2.69676 2.67519 2.63362 2.06540 2.69095 2.07124 2.66826 2.63703 2.06510 2.08612 2.08610 2.67457 2.07227 2.67445 2.07230 2.06345 1.84435 1.84135 1.93686 1.96900 1.96846 2.00102 2.14218 2.13990 2.03045 2.03055 1.92843 1.89700 1.94053 1.90755 1.90549 1.88406 1.92603 1.95098 1.89801 1.89929 1.90444 1.88417 1.92042 1.89009 1.90309 1.94329 1.90135 1.90518 1.91920 1.90249 1.89035 1.90050 1.94399 1.90689 1.97099 1.86338 1.95746 1.90731 1.90236 1.85811 2.08277 2.10203 2.09764 2.05136 2.05100 2.18082 2.04629 2.09603 2.14071 2.12882 2.08098 2.07339 2.22397 1.92543 2.13378 1.93090 2.22967 2.12259 2.03723 2.12596 2.11997 1.88274 1.90298 1.90240 1.90177 1.90213 1.96990 2.14960 2.01841 2.11517 2.14947 2.01854 2.11517 2.02545 2.12890 2.12884 3.14115 0.00106 -0.00308 -2.06592 2.05987 -0.00334 -3.13643 0.00392 2.06755 -2.05920 -1.02342 -3.11644 1.09529 3.03137 0.93836 -1.13310 1.02625 -1.09001 3.11463 -3.02826 1.13867 -0.93988 -1.20342 2.98322 0.95438 2.86810 0.77155 -1.25729 -0.93719 -3.06486 1.14716 2.19062 0.06295 -2.00821 0.94060 -1.14161 3.06854 -2.18723 2.01374 -0.05929 0.00865 -3.13439 3.13537 -0.00766 3.13231 -0.00772 0.00119 3.14121 -3.13236 0.00767 -0.00108 -3.14137 0.95266 3.04841 -1.13275 3.03932 -1.14812 0.95391 -1.18668 0.90907 3.01109 -0.95991 1.12352 -3.05563 1.18680 -3.01295 -0.90891 -3.04440 -0.96097 1.14307 -0.73168 2.45136 1.33950 -1.76065 -2.91958 0.26347 -3.09617 0.06410 0.00408 -3.11884 3.09158 -0.05168 -0.00821 3.13171 -3.13759 0.00234 -0.01518 3.12474 0.00552 3.13984 -3.13441 -0.00009 0.00149 3.13518 -3.13869 -0.00500 3.13323 -0.00112 0.00098 -3.13336 0.00455 -3.13923 -3.13540 0.00402 -0.00460 3.13917 3.13562 -0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.006272 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564082e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 16 19 17 19 7 8 11 9 10 13 13 20 13 21 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 18 34 17 18 35 36 37 22 38 22 39 40 1.4196 1.4869 1.4187 1.4879 1.4853 1.4839 1.4821 1.4753 1.4746 1.3779 1.3853 1.3578 1.3855 1.3577 1.5404 1.1045 1.1198 1.5418 1.1199 1.1063 1.1002 1.1089 1.109 1.1002 1.526 1.1091 1.1197 1.427 1.4157 1.3937 1.093 1.424 1.0961 1.412 1.3955 1.0928 1.1039 1.1039 1.4153 1.0966 1.4153 1.0966 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 3 3 3 12 12 31 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 1 1 1 2 2 36 5 5 22 6 6 22 20 20 21 1 2 3 3 3 4 4 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 19 19 8 11 11 10 13 13 20 21 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 15 15 5 6 6 16 33 33 18 34 34 14 17 17 16 18 18 17 35 35 2 36 37 36 37 37 22 38 38 22 39 39 21 40 40 105.6759 105.5032 110.9742 112.8202 112.7857 114.6525 122.7327 122.6098 116.3325 116.3422 110.4939 108.6947 111.1863 109.293 109.1703 107.9467 110.3591 111.7789 108.7506 108.8245 109.1095 107.9542 110.0317 108.2968 109.0426 111.3445 108.9439 109.1458 109.9658 108.9997 108.3075 108.8874 111.3772 109.268 112.9398 106.7673 112.1554 109.2764 108.9907 106.4569 119.3474 120.4233 120.1861 117.5259 117.5192 124.9548 117.2426 120.0939 122.6546 121.9743 119.2247 118.8009 127.4251 110.3178 122.2571 110.6295 127.754 121.6148 116.7234 121.8123 121.4629 107.8734 109.0332 108.9995 108.9637 108.983 112.867 123.1643 115.6446 121.191 123.1541 115.6561 121.1897 116.0498 121.9763 121.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 19 19 16 16 16 19 19 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 20 20 13 13 21 21 13 13 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 1 1 14 14 2 2 16 16 5 5 38 38 6 6 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 16 16 19 19 19 17 17 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 14 17 2 36 37 16 18 1 36 37 9 23 24 9 23 24 10 25 26 10 25 26 12 31 32 12 31 32 7 27 28 7 27 28 8 29 30 8 29 30 5 6 5 6 4 6 22 38 4 5 22 39 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 14 15 14 15 14 15 16 33 16 33 18 34 18 34 1 17 1 17 17 35 17 35 2 18 2 18 15 35 15 35 21 40 21 40 20 40 20 179.9367 0.0172 -0.1057 -118.2986 118.0917 -0.1457 -179.6661 0.1532 118.3907 -118.0548 -58.6387 -178.5622 62.7504 173.6783 53.7547 -64.9326 58.7894 -62.4683 178.4414 -173.5088 65.2335 -53.8568 -68.9687 170.9047 54.6639 164.3066 44.18 -72.0608 -53.691 -175.6017 65.7412 125.5218 3.6111 -115.0459 53.8765 -65.4209 175.7936 -125.3374 115.3652 -3.4203 0.4985 -179.5747 179.6492 -0.4241 179.4637 -0.457 0.0517 179.9835 -179.4504 0.4704 -0.0791 -179.9888 54.5884 174.6704 -64.904 174.1515 -65.7665 54.6591 -67.9872 52.0948 172.5203 -54.9809 64.3852 -175.0538 68.0175 -172.6164 -52.0554 -174.4157 -55.0496 65.5114 -41.8115 140.5757 76.8664 -100.7465 -167.1729 15.2142 -177.388 3.6636 0.2307 -178.7178 177.1216 -2.9791 -0.4712 179.4281 -179.7733 0.1375 -0.8538 179.0569 0.3212 179.9038 -179.5785 0.0041 0.0836 179.6383 -179.8408 -0.2861 179.5249 -0.0593 0.0519 -179.5322 0.2885 -179.8415 -179.6396 0.2304 -0.2739 179.8561 179.631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1967999999998 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2.840808 5.869452 8.388973 9.778685 10.567278 5.957680 7.178389 7.309880 8.348620 4.757487 3.477890 9.548476 3.980169 2.205108 3.446621 2.175660 1.092809 4.228177 11.034517 11.723497 12.005312 5.168408 6.139044 7.397559 7.374171 7.683696 7.363144 8.445473 9.300779 5.262162 4.742270 5.072976 2.528276 0.000000 2.121370 2.121386 7.087181 8.947909 10.286490 11.297438 7.086787 8.487835 7.678418 9.002777 6.782746 5.354260 10.157790 4.349908 5.339353 3.047057 3.044788 4.350324 1.103949 11.584228 12.470569 12.671045 6.136833 7.878081 9.228337 8.676384 8.024035 7.063221 8.553839 10.082095 7.252205 7.460662 4.830012 6.354277 4.818025 0.000000 2.120906 2.121599 7.291837 9.491516 11.140826 11.804978 7.648267 8.589422 8.386123 9.261618 6.765999 5.353913 10.798740 4.348553 5.341456 3.045200 3.042522 4.350894 1.103904 12.481512 13.064398 13.445902 6.833312 8.452361 9.363315 8.546623 8.928117 7.779189 8.761631 10.284503 6.967468 7.505785 4.834757 6.359268 4.821240 1.839681 0.000000 10.819114 11.892629 6.951508 4.441686 2.082016 3.878546 5.865551 6.709514 4.761641 5.785094 8.175467 8.937956 3.310703 9.195345 9.704370 10.165103 10.848132 10.662588 11.893613 1.096596 3.415711 2.193910 6.423651 5.603169 6.518397 7.717238 3.980189 5.388606 6.361784 5.835795 8.903006 8.113529 8.804876 9.722880 11.360356 11.833097 12.863168 0.000000 11.774948 13.183918 6.948169 4.441859 3.878824 2.082107 6.711671 5.859538 5.787185 4.758362 8.171433 9.425822 3.311015 9.752001 10.467273 11.039366 11.939594 11.712736 13.111301 3.415727 1.096616 2.193883 7.719859 6.527402 5.587484 6.413277 5.839638 6.362583 5.389746 3.974922 8.388069 8.194465 9.123429 10.423809 12.550558 13.368649 13.874014 4.358161 0.000000 12.405968 13.651988 7.931436 5.216851 3.426771 3.426587 7.216791 7.212208 6.141429 6.138451 9.183979 10.238188 3.839023 10.558859 11.131653 11.705954 12.495466 12.260549 13.620702 2.198245 2.198189 1.091931 8.035152 6.918420 6.904869 8.027896 5.722879 6.773983 6.774216 5.717820 9.672712 9.110112 10.038626 11.075278 13.014933 13.694730 14.508237 2.561525 2.561440 0.000000 0.8389756 0.0973901 0.0946850 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 72906 LenC2= 11600 LenP2D= 36813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -988.314064392315 -988.382665014265 -0.068600621950 -988.557900698712 -0.175235684448 -988.567013653545 -0.009112954833 -988.593869960842 -0.026856307297 -988.595252988665 -0.001383027823 -988.595284597719 -0.000031609054 -988.595298153240 -0.000013555521 -988.595184733978 0.000113419262 -988.595184707518 0.000000026460 -988.595185399312 -0.000000691795 -988.595185692087 -0.000000292775 -988.595185722562 -0.000000030475 -988.595185723876 -0.000000001313 -988.595185724080 -0.000000000205 -988.595185724089 -0.000000000009 -988.595185724 16 9.855517725491e+02 -5.718414339575e+03 2.037541220550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96744079e-02 -3.22378074e-02 -4.51544544e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 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 -0.003658435 0.016311306 0.014724650 -0.019706933 0.013595937 -0.004074498 -0.003557483 0.002908946 0.007100214 0.020988195 0.003851078 -0.002073912 -0.007755174 0.012114806 -0.006060806 0.004380756 -0.012888861 0.006593598 0.009643023 0.009551216 0.004430673 0.003187870 0.007791609 0.009755718 -0.003003719 -0.001974591 -0.004370338 -0.004676194 -0.012391965 -0.003939458 -0.007819870 0.000347606 0.006710237 0.013745964 -0.018561208 -0.009540097 -0.023978756 -0.008974004 -0.000203811 -0.001460716 0.008791107 0.014116390 0.001288850 -0.003673475 -0.002636331 0.036284389 -0.028177077 0.003720066 0.009444328 -0.033920364 -0.028376358 -0.008911659 -0.004429167 -0.011601026 -0.043062678 0.056906047 0.021467267 -0.015129686 0.020099953 -0.009889972 0.003029840 -0.026656624 0.009235033 0.019917279 0.009081507 -0.001501225 -0.007564381 -0.000357406 0.002827064 0.003368129 -0.006310617 -0.011955024 0.004410643 -0.006973811 -0.011270393 -0.003348280 -0.002950865 0.004761350 0.006619140 0.002240911 -0.000140806 -0.003916838 0.005672665 0.005482231 -0.003696186 0.003156751 0.008105044 0.007149888 0.003684255 -0.003276417 0.004657441 -0.005423505 0.006768357 -0.000932897 -0.007940755 -0.011368552 0.006433442 -0.000612834 0.002585043 0.002939579 -0.004087035 -0.002745219 -0.005161579 0.000496040 -0.004478291 0.002081078 0.006374702 -0.003016018 -0.005237004 -0.002036349 0.004668438 0.000527392 0.008117830 -0.002499571 0.006217428 -0.005406064 0.002085582 0.006263812 0.002652303 -0.000118830 0.056906047 0.012195764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.626635643534 -988.626686559404 -0.000050915871 -988.626686476639 0.000000082766 -988.626686825784 -0.000000349145 -988.626686864488 -0.000000038704 -988.626686878159 -0.000000013671 -988.626686878339 -0.000000000181 -988.626686878435 -0.000000000096 -988.626686878460 -0.000000000025 -988.626686878 9 9.839740998603e+02 -5.661942081575e+03 2.010380128201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -18.810014 -18.809525 -14.026026 -13.995710 -13.995552 -13.995416 -10.017379 -9.996400 -9.968822 -9.968471 -9.945827 -9.945720 -9.928535 -9.925055 -9.924212 -9.923587 -9.919553 -9.916355 -9.915088 -9.908449 -9.908020 -9.906704 -1.026800 -0.943738 -0.918725 -0.864994 -0.833424 -0.809663 -0.786568 -0.717936 -0.703426 -0.698361 -0.686909 -0.657972 -0.626373 -0.605149 -0.597434 -0.573471 -0.566024 -0.561381 -0.540659 -0.516026 -0.480122 -0.468597 -0.463173 -0.460417 -0.460322 -0.447069 -0.437149 -0.422423 -0.413058 -0.411935 -0.407108 -0.398678 -0.392925 -0.382823 -0.376290 -0.369021 -0.363511 -0.359216 -0.355486 -0.350032 -0.335108 -0.326073 -0.316171 -0.314949 -0.314311 -0.312855 -0.308909 -0.300670 -0.276556 -0.272655 -0.269321 -0.249079 -0.219508 -0.190118 -0.184620 -0.182557 -0.170554 -0.067429 -0.039532 -0.034874 -0.028489 0.026519 0.051805 0.070442 0.076330 0.080213 0.089049 0.093787 0.101697 0.102995 0.106073 0.115770 0.123121 0.125866 0.127894 0.130732 0.132979 0.135129 0.145009 0.145975 0.150852 0.162112 0.164386 0.171704 0.178139 0.178711 0.181399 0.184852 0.191192 0.195854 0.203904 0.204423 0.214009 0.216636 0.224322 0.229850 0.234948 0.239838 0.243093 0.245676 0.248137 0.257092 0.266036 0.278517 0.285305 0.290883 0.296237 0.303892 0.308841 0.310886 0.317314 0.326354 0.327209 0.331290 0.338649 0.341314 0.348692 0.351425 0.357100 0.363742 0.369619 0.375962 0.380141 0.381585 0.391560 0.398184 0.403500 0.409861 0.410338 0.416831 0.419970 0.424597 0.432340 0.434622 0.442041 0.459404 0.470540 0.477310 0.480931 0.495759 0.505278 0.512353 0.530078 0.537618 0.552593 0.557280 0.571445 0.588998 0.610366 0.616509 0.626145 0.640363 0.643696 0.652919 0.673580 0.690753 0.711048 0.713500 0.736061 0.746369 0.755939 0.764963 0.777025 0.790404 0.811748 0.815601 0.820671 0.823765 0.832916 0.862722 0.867965 0.878129 0.884675 0.903763 0.924006 0.928997 0.932221 0.959241 0.970895 0.980861 0.992674 1.002985 1.027826 1.041810 1.057536 1.064597 1.070958 1.082775 1.086699 1.101585 1.129512 1.143427 1.150159 1.165465 1.175933 1.185924 1.195903 1.206965 1.215280 1.246577 1.275107 1.302226 1.360330 1.368694 1.428879 1.437492 1.461331 1.512242 1.515164 1.546546 1.746375 1.752779 22.299064 22.361849 22.435855 22.455700 22.508547 22.520822 22.531213 22.567791 22.577055 22.603532 22.624081 22.664604 22.667734 22.671028 22.711452 22.778220 31.484145 31.532876 31.547365 31.552051 41.530667 41.543147 29.116461 29.116439 22.046144 22.045819 22.045857 22.049124 15.959733 15.958081 15.953881 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1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.51556 0.24716 0.51130 0.23944 0.51476 0.24970 0.51475 0.24954 0.51663 0.24247 0.51666 0.24272 0.51149 0.25619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 -0.270056 -0.266015 -0.098729 -0.119343 -0.090145 -0.092098 -0.346932 -0.350467 -0.398763 -0.389922 -0.496818 0.509661 0.110632 -0.485066 -0.458331 0.205248 0.157930 -0.326152 -0.202245 -0.281174 -0.281146 -0.199272 0.231144 0.197149 0.188373 0.211566 0.265283 0.219279 0.214938 0.264607 0.219965 0.198620 0.286648 0.237280 0.249258 0.235540 0.235717 0.240899 0.240614 0.232322 0.00000 -8.79427288e-03 -2.20884037e-01 -1.82421603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0224 -0.5614 -0.4637 0.7285 -116.2453 -123.4413 -128.1353 -3.5772 -5.0292 1.2034 6.3620 -0.8340 -5.5280 -3.5772 -5.0292 1.2034 86.9960 21.1640 -9.9807 -23.3289 62.5799 5.1752 -10.2098 -2.9573 -1.4078 -28.0083 -11286.2631 -1104.0478 -743.8565 -134.5624 -436.8977 -31.3109 -10.7520 81.9695 1.3773 -2188.6572 -2222.4122 -298.6595 41.6679 -20.1931 64.3298 0 -988.6266869 5.571E-9 1.91E-5 4.7299745,-0.620075,-4.1098995,-2.6595607,-3.7390836,0.8947339 C01 [X(C16H18N4O2)] -0.0087943 -0.220884 -0.1824216 @ 0.000017419 -0.000002289 -0.000020128 0.000049773 -0.000015457 -0.000026400 0.000019879 -0.000024371 0.000025471 0.000009903 -0.000063041 0.000025363 0.000045290 0.000004535 0.000008433 -0.000051351 0.000017183 0.000014083 0.000012858 0.000009016 -0.000040696 -0.000014446 -0.000001204 -0.000004600 -0.000020611 0.000054133 0.000019335 0.000007956 0.000050499 -0.000048959 -0.000000858 -0.000018491 -0.000014916 -0.000020681 -0.000003062 -0.000021678 0.000011411 -0.000007356 -0.000017452 0.000008507 -0.000029471 0.000009738 0.000029218 0.000001353 -0.000008657 -0.000034569 0.000000342 -0.000008303 -0.000022048 0.000025774 0.000040553 -0.000011657 0.000005307 0.000006174 0.000000979 -0.000019462 0.000006671 -0.000027619 0.000034816 0.000013687 0.000027297 0.000018897 -0.000031541 -0.000001030 -0.000013464 0.000020520 -0.000006235 0.000005651 0.000006503 -0.000008470 0.000005986 0.000011983 0.000012328 0.000005038 0.000004915 0.000000323 -0.000004484 -0.000014559 -0.000003720 -0.000013594 0.000001358 -0.000004226 -0.000020736 -0.000002908 -0.000000142 -0.000005420 0.000011232 0.000004024 -0.000004717 0.000010741 0.000002017 0.000002278 -0.000002539 -0.000004317 0.000010373 0.000013008 0.000003856 0.000000060 -0.000005816 -0.000011028 0.000002075 -0.000005349 0.000004976 -0.000001044 -0.000007107 -0.000014861 -0.000010533 0.000013911 -0.000009117 -0.000013697 0.000008575 0.000003267 0.000009320 0.000007369 -0.000002456 0.000010407 0.000010900 -0.000001839 -0.000001150 -0.000008915 280.1967999999998 AuxInfo=1/0/N:22,15,18,20,21,7,8,9,10,14,11,19,12,17,16,13,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OONNN2N2CCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000004850 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:22,15,18,20,21,7,8,9,10,14,11,19,12,17,16,13,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OONNN2N2CCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30232.inp" -scrdir="/scratch/" chk=000004850-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 000004850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000037 0.063051 0.012358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.227295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.9611718374 256 600 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,15,18,20,21,7,8,9,10,14,11,19,12,17,16,13,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OONNN2N2CCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404770 0.000000 5.343586 6.442339 0.000000 7.392461 8.766208 2.864451 0.000000 9.057193 10.252781 4.940268 2.362624 0.000000 9.706178 11.107515 4.937543 2.362697 2.457278 0.000000 5.659028 6.587851 1.485253 2.471096 3.989629 4.681508 0.000000 6.650858 7.852685 1.483922 2.470665 4.680001 3.984708 2.446596 0.000000 6.298166 7.563451 2.486121 1.475329 2.815891 3.745464 1.540395 2.907333 0.000000 7.211790 8.700855 2.484177 1.474581 3.743761 2.812762 2.906495 1.541807 2.483112 0.000000 5.067040 5.729384 1.482102 4.286601 6.238264 6.235197 2.471861 2.470259 3.824033 3.822577 0.000000 3.769225 4.205573 2.507661 5.247187 7.064989 7.413814 3.083213 3.818311 4.414003 4.961907 1.526004 0.000000 8.694267 10.023403 4.164547 1.377867 1.385338 1.385522 3.597029 3.594457 2.504691 2.502561 5.520093 6.528643 0.000000 2.522317 3.651581 2.955767 5.421804 7.295244 7.692020 3.523657 4.288877 4.491329 5.119885 2.549453 1.427043 6.766021 0.000000 4.182508 3.763595 3.725962 6.368950 7.965647 8.492769 4.019233 4.983764 5.453967 6.209106 2.553574 1.415677 7.565454 2.464179 0.000000 1.419565 2.327662 4.308155 6.647259 8.361869 8.965116 4.662149 5.675703 5.571771 6.453283 3.809194 2.408223 7.963141 1.393660 2.776868 0.000000 2.324000 1.418678 5.116357 7.565798 9.138162 9.875686 5.332091 6.516552 6.431227 7.454944 4.326652 2.801523 8.834386 2.456968 2.400453 1.412024 0.000000 3.646814 2.526708 4.921067 7.480410 8.990242 9.699074 5.098575 6.264588 6.414640 7.387883 3.876049 2.483303 8.691477 2.887385 1.423968 2.450916 1.395472 0.000000 1.486906 1.487943 6.574395 8.689427 10.224869 11.032502 6.774388 7.942380 7.507030 8.587757 6.117873 4.670577 9.964083 3.682806 4.656278 2.316611 2.314107 3.683772 0.000000 10.400314 11.576062 6.230344 3.582580 1.357757 2.782624 5.303450 5.827307 4.173515 4.832808 7.500946 8.382353 2.330531 8.650086 9.242622 9.714523 10.467974 10.281836 11.555950 0.000000 10.957402 12.322564 6.228293 3.582684 2.782881 1.357696 5.830077 5.298253 4.835131 4.170331 7.498534 8.671792 2.330758 8.979692 9.690457 10.226707 11.103232 10.893226 12.260310 2.401149 0.000000 11.341819 12.607100 6.851533 4.124933 2.439078 2.438878 6.159872 6.155584 5.076828 5.073930 8.124862 9.171824 2.747095 9.476175 10.096373 10.634362 11.442042 11.226789 12.569705 1.415323 1.415291 0.000000 4.897980 5.668432 2.115996 3.419654 4.690938 5.686903 1.104475 3.395835 2.171847 3.895884 2.664306 2.682368 4.510887 2.998371 3.452491 3.911866 4.482868 4.323674 5.894949 6.004788 6.793976 6.998811 0.000000 6.550017 7.192061 2.159215 2.786733 3.888377 4.630289 1.119839 2.747206 2.181685 3.340399 2.796948 3.585048 3.609560 4.340774 4.244138 5.439717 5.898483 5.417074 7.559101 5.080208 5.655593 5.911650 1.798922 0.000000 7.473727 8.432116 2.165485 2.781486 4.622469 3.874504 2.753471 1.119886 3.340054 2.178437 2.806400 4.275259 3.599806 5.021432 5.221673 6.381395 7.049445 6.589928 8.681315 5.645347 5.065683 5.898588 3.759635 2.579228 0.000000 6.711306 7.976819 2.116897 3.419540 5.685297 4.683252 3.398190 1.106271 3.898774 2.172045 2.664794 3.994514 4.507517 4.393835 5.187414 5.777074 6.656074 6.446256 8.024220 6.790266 5.996335 6.992204 4.217226 3.754635 1.800494 0.000000 6.879744 7.989729 3.446767 2.099069 2.296882 3.945937 2.194731 3.881389 1.100171 3.407599 4.654000 5.127541 2.569248 5.245062 5.994391 6.186267 6.926875 6.872845 7.978409 3.597339 4.795924 4.723738 2.564429 2.483246 4.116562 4.923905 0.000000 5.665244 7.197243 2.766966 2.115132 3.513428 4.335605 2.170602 3.340024 1.108891 2.784556 4.100888 4.446110 3.184093 4.166738 5.593628 5.153633 6.176039 6.399292 6.937381 4.833236 5.446630 5.720455 2.460381 3.092427 4.042617 4.142658 1.800069 0.000000 6.714127 8.442351 2.759802 2.114019 4.334715 3.514132 3.332813 2.171190 2.781231 1.109005 4.094232 5.014470 3.183777 4.867822 6.366643 6.140282 7.286774 7.421330 8.150980 5.446111 4.833873 5.720581 4.132626 4.037559 3.089977 2.461307 3.771811 2.623621 0.000000 8.255188 9.749434 3.445648 2.098603 3.942988 2.291939 3.882702 2.196437 3.408015 1.100232 4.653620 5.913678 2.566206 6.140554 7.128244 7.493705 8.483750 8.361693 9.643449 4.791864 3.592125 4.718844 4.922814 4.120436 2.479322 2.562730 4.189385 3.773862 1.801577 0.000000 5.384919 6.149831 2.091711 4.785688 6.910081 6.536660 3.395363 2.562160 4.577198 3.988355 1.109133 2.162491 6.019795 2.961036 3.141659 4.207847 4.784990 4.393750 6.472453 8.140036 7.832927 8.616736 3.702795 3.729000 2.956614 2.274016 5.508201 4.770726 4.169426 4.673935 0.000000 5.914169 6.225431 2.168432 4.597111 6.298334 6.357018 2.731266 2.866881 4.195916 4.287718 1.119721 2.166688 5.667994 3.455943 2.629565 4.570567 4.808733 4.050602 6.820038 7.480800 7.529270 8.093986 2.971716 2.589832 2.752005 3.187499 4.864959 4.711090 4.793063 5.000443 1.785388 0.000000 2.853668 4.513457 2.672348 4.849734 6.845119 7.076427 3.389741 3.840971 4.052281 4.438647 2.750928 2.189787 6.216062 1.092967 3.453243 2.186470 3.458507 3.980208 4.241129 8.195375 8.385135 8.950026 3.089229 4.364548 4.747823 3.895368 4.918683 3.556826 4.009434 5.452165 3.017583 3.810587 0.000000 5.277579 4.681736 4.022513 6.572410 8.056961 8.536688 4.252124 5.103145 5.772705 6.435025 2.747779 2.172704 7.669753 3.452010 1.096059 3.872858 3.394750 2.175517 5.692702 9.266906 9.677614 10.074149 3.838683 4.191367 5.105321 5.337080 6.252089 6.103419 6.762649 7.263417 3.311510 2.362714 4.351447 0.000000 4.498995 2.840809 5.869452 8.388972 9.778685 10.567278 5.957679 7.178389 7.309880 8.348619 4.757487 3.477890 9.548476 3.980169 2.205107 3.446622 2.175660 1.092809 4.228177 11.034517 11.723497 12.005311 5.168408 6.139044 7.397559 7.374171 7.683697 7.363143 8.445473 9.300778 5.262162 4.742269 5.072976 2.528275 0.000000 2.121370 2.121385 7.087181 8.947909 10.286491 11.297438 7.086787 8.487836 7.678419 9.002777 6.782746 5.354260 10.157791 4.349908 5.339353 3.047057 3.044788 4.350324 1.103949 11.584229 12.470569 12.671045 6.136833 7.878081 9.228337 8.676384 8.024036 7.063221 8.553839 10.082095 7.252205 7.460662 4.830012 6.354277 4.818026 0.000000 2.120906 2.121599 7.291837 9.491516 11.140826 11.804978 7.648266 8.589422 8.386123 9.261618 6.765999 5.353913 10.798740 4.348553 5.341456 3.045200 3.042522 4.350893 1.103904 12.481512 13.064398 13.445902 6.833312 8.452361 9.363316 8.546623 8.928118 7.779189 8.761631 10.284503 6.967468 7.505784 4.834757 6.359268 4.821240 1.839681 0.000000 10.819114 11.892629 6.951507 4.441686 2.082016 3.878545 5.865550 6.709514 4.761640 5.785094 8.175466 8.937956 3.310703 9.195345 9.704370 10.165103 10.848132 10.662588 11.893613 1.096595 3.415711 2.193910 6.423651 5.603168 6.518396 7.717238 3.980188 5.388606 6.361784 5.835795 8.903005 8.113528 8.804876 9.722880 11.360356 11.833097 12.863167 0.000000 11.774948 13.183918 6.948169 4.441859 3.878824 2.082107 6.711671 5.859538 5.787185 4.758363 8.171433 9.425822 3.311015 9.752001 10.467274 11.039366 11.939594 11.712737 13.111301 3.415728 1.096616 2.193884 7.719859 6.527402 5.587483 6.413277 5.839638 6.362583 5.389746 3.974922 8.388069 8.194465 9.123429 10.423809 12.550557 13.368650 13.874014 4.358162 0.000000 12.405968 13.651988 7.931436 5.216852 3.426770 3.426587 7.216791 7.212208 6.141429 6.138452 9.183979 10.238188 3.839023 10.558859 11.131653 11.705954 12.495466 12.260549 13.620702 2.198245 2.198189 1.091932 8.035152 6.918419 6.904868 8.027896 5.722879 6.773983 6.774216 5.717820 9.672712 9.110112 10.038626 11.075278 13.014933 13.694731 14.508237 2.561525 2.561440 0.000000 C16H18N4O2 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 0 280.1967999999998 AuxInfo=1/0/N:22,15,18,20,21,7,8,9,10,14,11,19,12,17,16,13,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:40OONNN2N2CCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8389756 0.0973901 0.0946850 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= 14196 NPrTT= 72906 LenC2= 11600 LenP2D= 36813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -988.368845118293 -988.421063045631 -0.052217927339 -988.587296223270 -0.166233177639 -988.598390743327 -0.011094520057 -988.625114398982 -0.026723655655 -988.626670139542 -0.001555740560 -988.626724707232 -0.000054567689 -988.626742072257 -0.000017365026 -988.626699254732 0.000042817525 -988.626698854561 0.000000400170 -988.626699904352 -0.000001049791 -988.626700126889 -0.000000222537 -988.626700160644 -0.000000033755 -988.626700162230 -0.000000001585 -988.626700162565 -0.000000000336 -988.626700162633 -0.000000000068 -988.626700163 16 9.839740282761e+02 -5.661941911160e+03 2.010380010884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588968. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.21D+02 1.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.71D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.57D-01 7.36D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.10D-04 2.33D-03. 85 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 8.25D-08 3.07D-05. 10 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 6.91D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.28D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.540 17.097 167.603 5.545 -0.809 158.097 487.388 52.305 315.364 5.516 -0.832 321.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3586.200S 2017-04-14T17:13:47.000+02:00 -18.81001 -18.80952 -14.02604 -13.99571 -13.99555 -13.99542 -10.01738 -9.99640 -9.96882 -9.96847 -9.94583 -9.94572 -9.92853 -9.92506 -9.92421 -9.92359 -9.91955 -9.91635 -9.91509 -9.90845 -9.90802 -9.90670 -1.02680 -0.94374 -0.91873 -0.86500 -0.83343 -0.80966 -0.78657 -0.71794 -0.70343 -0.69836 -0.68691 -0.65797 -0.62637 -0.60515 -0.59743 -0.57347 -0.56602 -0.56138 -0.54066 -0.51603 -0.48012 -0.46860 -0.46317 -0.46042 -0.46032 -0.44707 -0.43715 -0.42242 -0.41306 -0.41194 -0.40711 -0.39868 -0.39293 -0.38282 -0.37629 -0.36902 -0.36351 -0.35922 -0.35549 -0.35003 -0.33511 -0.32607 -0.31617 -0.31495 -0.31431 -0.31285 -0.30891 -0.30067 -0.27656 -0.27266 -0.26932 -0.24908 -0.21951 -0.19012 -0.18462 -0.18256 -0.17056 -0.06743 -0.03953 -0.03487 -0.02849 0.02652 0.05181 0.07044 0.07633 0.08021 0.08905 0.09378 0.10170 0.10299 0.10607 0.11577 0.12312 0.12586 0.12789 0.13073 0.13298 0.13513 0.14501 0.14597 0.15085 0.16211 0.16438 0.17170 0.17814 0.17871 0.18140 0.18485 0.19119 0.19585 0.20390 0.20442 0.21401 0.21663 0.22432 0.22985 0.23496 0.23984 0.24309 0.24568 0.24814 0.25709 0.26603 0.27851 0.28530 0.29088 0.29624 0.30389 0.30884 0.31088 0.31731 0.32635 0.32721 0.33128 0.33864 0.34131 0.34868 0.35143 0.35708 0.36374 0.36962 0.37596 0.38014 0.38158 0.39156 0.39818 0.40350 0.40986 0.41033 0.41682 0.41997 0.42459 0.43233 0.43462 0.44204 0.45943 0.47054 0.47731 0.48093 0.49576 0.50528 0.51236 0.53008 0.53762 0.55259 0.55728 0.57144 0.58900 0.61036 0.61651 0.62614 0.64036 0.64370 0.65291 0.67358 0.69075 0.71105 0.71350 0.73606 0.74637 0.75594 0.76496 0.77702 0.79040 0.81175 0.81560 0.82067 0.82376 0.83292 0.86272 0.86795 0.87813 0.88467 0.90377 0.92401 0.92900 0.93222 0.95924 0.97089 0.98086 0.99268 1.00299 1.02782 1.04182 1.05754 1.06459 1.07096 1.08278 1.08670 1.10159 1.12951 1.14343 1.15016 1.16546 1.17593 1.18592 1.19590 1.20696 1.21528 1.24657 1.27511 1.30223 1.36033 1.36869 1.42888 1.43749 1.46132 1.51224 1.51516 1.54654 1.74637 1.75277 22.29906 22.36185 22.43585 22.45570 22.50855 22.52082 22.53121 22.56779 22.57706 22.60353 22.62408 22.66460 22.66773 22.67103 22.71145 22.77822 31.48414 31.53287 31.54736 31.55205 41.53067 41.54315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 -0.270064 -0.266021 -0.098745 -0.119387 -0.090123 -0.092106 -0.346948 -0.350423 -0.398750 -0.389901 -0.496834 0.509691 0.110634 -0.485085 -0.458308 0.205219 0.157932 -0.326126 -0.202226 -0.281175 -0.281176 -0.199260 0.231141 0.197147 0.188371 0.211560 0.265281 0.219290 0.214933 0.264602 0.219971 0.198614 0.286648 0.237278 0.249255 0.235540 0.235707 0.240894 0.240621 0.232328 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 O O N N N N C C C C C C C C C C C C C C C C -0.270064 -0.266021 -0.098745 -0.119387 -0.090123 -0.092106 0.081340 0.049507 0.085821 0.089633 -0.078249 0.509691 0.110634 -0.198437 -0.221029 0.205219 0.157932 -0.076871 0.269021 -0.040281 -0.040555 0.033068 0.00000 -3.33636531e-03 2.24042120e-01 1.78752197e-01 3.06539692e+02 1.70974600e+01 1.67603143e+02 5.54468728e+00 -8.09395361e-01 1.58096992e+02 -58.5947 -8.6684 -0.0005 0.0003 0.0007 2.6128 15.1359 20.3853 26.0051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.5874 20.0424 25.5165 34.9466 47.3810 83.9078 121.9301 131.5891 156.3556 171.4137 221.2867 245.4326 270.2244 284.7181 300.3264 328.1907 358.6480 403.9285 407.3802 421.3414 429.0185 465.3357 493.5993 513.7064 517.5991 544.8356 587.2813 608.1583 626.5208 627.2889 678.8314 716.1971 730.0103 752.8843 766.4106 778.3825 778.7111 791.6499 813.4562 842.8853 844.2800 890.7678 912.7455 921.5689 930.3205 938.9483 953.1098 962.4494 962.8855 978.8434 1000.9555 1003.7964 1045.3008 1051.4529 1057.3253 1063.8274 1065.4842 1075.4705 1101.9116 1119.3568 1121.9382 1139.5500 1142.4305 1172.7667 1178.8454 1196.1662 1213.5541 1243.1818 1249.4287 1262.1130 1266.3707 1282.2203 1293.6178 1302.1347 1324.4835 1335.3051 1355.8961 1357.8286 1365.4279 1377.6491 1384.5147 1405.4312 1408.9709 1440.1649 1455.2297 1460.5019 1461.1325 1464.7623 1472.7205 1478.1971 1487.4997 1505.5994 1522.6161 1571.2593 1610.7327 1630.4047 2850.5366 2855.3390 2869.0501 2975.6927 2979.3680 2986.8187 3009.3066 3028.6064 3049.1393 3085.6952 3104.0380 3105.0950 3124.9744 3125.9079 3134.0153 3175.3470 3180.2293 3187.2311 2.3225 5.2607 5.3769 5.0359 5.6830 4.3606 4.5736 5.5111 4.3947 4.9402 6.0161 5.0880 2.1853 2.7855 3.0383 3.1441 5.3253 2.0134 4.1834 3.0033 4.0895 2.7980 4.1947 2.7982 5.4465 4.9195 5.3452 5.4387 2.1743 7.4669 9.5173 4.8011 5.0527 5.3606 3.4640 1.8926 4.3097 2.5486 1.4474 3.0824 2.4536 1.5208 2.6751 5.5945 1.4168 2.1968 1.3723 2.5245 1.8420 5.1368 2.1081 2.2278 2.6381 1.7140 3.5232 2.2670 1.4585 1.6426 2.3027 1.0365 1.7965 2.4582 2.3570 1.7146 1.9934 1.1361 1.5093 1.7709 4.8868 1.8286 1.6530 1.5100 1.4434 2.0003 1.3423 1.3204 1.3837 1.4438 1.2863 1.8141 1.6843 1.8675 2.5085 4.7014 1.1097 1.0861 1.1243 1.1797 1.3746 1.5424 1.2241 5.6304 4.4264 5.7539 7.9246 8.2667 1.0706 1.0715 1.0693 1.0680 1.0684 1.0870 1.0533 1.0896 1.0893 1.1189 1.0935 1.0948 1.0905 1.0923 1.0898 1.0928 1.0953 1.0981 0.0047 0.0012 0.0021 0.0036 0.0075 0.0181 0.0401 0.0562 0.0633 0.0855 0.1736 0.1806 0.0940 0.1330 0.1615 0.1995 0.4036 0.1935 0.4090 0.3141 0.4435 0.3570 0.6021 0.4351 0.8597 0.8604 1.0862 1.1852 0.5029 1.7311 2.5840 1.4510 1.5865 1.7903 1.1988 0.6756 1.5397 0.9411 0.5643 1.2903 1.0305 0.7110 1.3131 2.7994 0.7225 1.1411 0.7345 1.3778 1.0062 2.8998 1.2444 1.3226 1.6983 1.1165 2.3206 1.5116 0.9755 1.1194 1.6473 0.7652 1.3324 1.8808 1.8125 1.3894 1.6321 0.9577 1.3096 1.6126 4.4947 1.7162 1.5619 1.4627 1.4231 1.9983 1.3874 1.3871 1.4988 1.5684 1.4130 2.0286 1.9022 2.1733 2.9341 5.7451 1.3846 1.3650 1.4142 1.4912 1.7566 1.9857 1.5958 7.5199 6.0462 8.3696 12.1136 12.9471 5.1254 5.1468 5.1858 5.5719 5.5877 5.7132 5.6200 5.8883 5.9672 6.2771 6.2076 6.2193 6.2745 6.2885 6.3068 6.4918 6.5270 6.5726 14.7990 0.0861 0.0566 0.1780 0.3361 0.1503 0.2696 7.7062 1.8163 0.5645 0.3241 2.0643 3.7976 0.4792 6.3362 7.7684 5.9902 0.4094 0.0030 10.9447 1.3740 0.3611 10.2493 3.0021 5.1408 5.8184 2.8258 3.2483 2.4237 3.5774 0.9081 1.2128 0.9050 8.2633 16.0825 13.4518 15.9239 51.1043 48.8056 19.4192 12.6041 23.0839 5.7194 2.9100 2.6015 0.8208 0.0004 61.4950 31.6075 155.9384 39.6626 42.2013 3.4059 0.4849 17.5063 6.0752 4.3145 0.1482 19.1607 0.0153 23.6112 14.5584 12.9333 20.8175 1.3898 5.3723 1.9323 24.4032 241.9170 9.6535 49.2583 5.2115 39.2281 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