Gaussian 09 GINC-KIMIK2019 CBGUSER 000215005 EM64L-G09RevD.01 24-Nov-2017 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 250.18739999999985 0 1 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9459.inp" -scrdir="/scratch/" chk=000215005.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 000215005 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 16 16 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 8 41 18 17 18 42 6 9 10 11 7 12 13 14 8 15 8 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 17 40 19 20 43 44 45 1.3836 1.0002 1.2187 1.4367 1.4083 1.0205 1.5343 1.5413 1.5413 1.5414 1.532 1.5408 1.5438 1.5438 1.4188 1.3934 1.4119 1.3994 1.0933 1.0985 1.094 1.094 1.0933 1.0985 1.0947 1.0958 1.0958 1.0958 1.0954 1.0953 1.0967 1.0943 1.0983 1.0943 1.0967 1.0983 1.4052 1.0988 1.405 1.0882 1.4952 1.3325 1.0886 1.0826 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 8 17 17 18 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 1 1 6 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 6 6 17 7 7 17 3 3 15 2 2 3 18 18 20 19 19 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 18 42 42 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 8 16 16 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 15 16 16 3 19 19 20 43 43 44 45 45 112.125 126.3013 115.0279 118.6708 108.702 108.7045 112.2381 110.5877 108.3096 108.3069 112.9175 108.8844 108.8852 107.9135 107.9125 110.3182 121.0896 121.3927 117.5177 121.8215 120.8179 117.3606 114.4758 122.3965 123.1278 111.3238 111.1361 111.3044 107.4098 107.9348 107.545 111.3047 111.3236 111.1367 107.9343 107.5442 107.4103 110.8809 111.8621 111.8632 107.1402 107.1383 107.7047 110.945 111.6927 111.693 107.0157 107.0162 108.2412 110.8975 111.5435 112.3035 107.5694 106.7872 107.4824 111.5422 110.8975 112.3052 107.572 107.4845 106.7822 120.697 120.4472 118.8558 120.7342 119.9654 119.3004 122.3541 117.0832 120.5627 122.6254 123.6386 113.736 120.0638 117.6549 122.2814 123.4028 122.5103 114.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 18 18 42 42 17 17 42 42 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 15 15 4 4 8 8 5 5 16 16 5 5 8 8 6 6 39 39 7 7 40 40 2 2 3 3 18 18 43 43 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 17 17 17 17 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 6 7 15 16 15 16 2 19 2 19 8 15 8 15 8 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 7 1 7 17 39 17 39 1 6 1 6 17 40 17 40 3 16 3 16 3 15 3 15 20 43 20 43 44 45 44 45 179.9939 -0.0045 -0.0559 179.9504 179.9784 -0.0153 -0.0034 179.9985 179.9612 -0.0369 -60.2307 119.7685 60.2039 -119.7968 179.9858 -0.015 -178.8648 61.4477 -58.3977 61.8723 -57.8152 -177.6607 -56.6647 -176.3522 63.8023 58.3875 178.8539 -61.4577 177.6489 -61.8847 57.8038 -63.8124 56.654 176.3424 179.9949 -60.4717 60.4633 59.983 179.5164 -59.5487 -59.9918 59.5416 -179.5234 -179.9937 0.0053 60.1678 -119.8332 -60.1559 119.8431 179.9938 -60.6996 60.6864 -59.6109 59.6957 -178.9183 59.5982 178.9049 -59.7092 58.062 177.9377 -61.3294 -64.8329 55.0427 175.7756 177.4976 -62.6268 58.1061 -177.9583 -58.0803 61.3059 -55.0634 64.8146 -175.7992 62.6067 -177.5153 -58.1291 0.0115 -179.9901 -179.9878 0.0106 179.9946 -0.0087 -0.0062 179.9906 -0.0102 179.9916 179.9908 -0.0074 -179.9992 0.0011 -0.0003 -179.9999 -179.9945 -0.001 0.0086 -179.9978 179.9982 0.0044 -0.0021 -179.9959 -0.405 179.5709 179.5931 -0.431 179.9874 -0.0052 0.0126 -179.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12921 LenP2D= 40823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00227 0.00230 0.00231 0.00232 0.00238 0.00795 0.00829 0.01183 0.01228 0.01364 0.01386 0.01541 0.01577 0.01733 0.01774 0.01874 0.01929 0.01940 0.02040 0.02064 0.02115 0.02586 0.02981 0.02985 0.04395 0.04795 0.05070 0.05208 0.05225 0.05244 0.05279 0.05344 0.05399 0.05420 0.05432 0.05588 0.05612 0.05625 0.05631 0.05685 0.05847 0.06031 0.06405 0.13698 0.14455 0.15284 0.15459 0.15765 0.15958 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16039 0.16137 0.16278 0.16571 0.17937 0.21576 0.21994 0.22938 0.23444 0.23711 0.24387 0.24717 0.24999 0.25141 0.27838 0.28022 0.28268 0.28433 0.28475 0.28839 0.28934 0.31214 0.32356 0.33110 0.33732 0.33955 0.34039 0.34050 0.34067 0.34125 0.34138 0.34170 0.34204 0.34221 0.34227 0.34272 0.34325 0.34339 0.34362 0.34398 0.34449 0.34538 0.34810 0.34903 0.34956 0.35709 0.35991 0.38355 0.39426 0.41767 0.42562 0.43190 0.44251 0.44975 0.45244 0.47437 0.47574 0.47981 0.50717 0.58143 0.59131 0.83964 RFO step: Lambda=-2.81594367D-07. 1 2 3 0.00115463 0.00000132 0.00000000 0.00000071 0.00000031 0.00000031 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 A79 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 2.67779 1.86369 2.40320 2.69430 2.64128 1.93304 2.93173 2.94787 2.94790 2.93554 2.94048 2.93739 2.95649 2.95706 2.70202 2.67014 2.70750 2.66833 2.09119 2.08036 2.09002 2.09005 2.09116 2.08035 2.08931 2.08888 2.08881 2.08861 2.08849 2.08857 2.08767 2.08969 2.08962 2.08973 2.08779 2.09006 2.67307 2.05648 2.67156 2.06838 2.83203 2.56548 2.07867 2.06866 2.07167 1.92771 2.25242 2.00817 2.02258 1.92021 1.92042 1.95234 1.91995 1.87502 1.87490 1.95416 1.93228 1.93441 1.84994 1.84917 1.94088 2.13106 2.09723 2.05489 2.13701 2.10256 2.04361 2.02585 2.11864 2.13869 1.91215 1.94436 1.92927 1.89411 1.88532 1.89731 1.92998 1.91214 1.94428 1.88514 1.89652 1.89445 1.89903 1.95767 1.95810 1.87833 1.87816 1.88929 1.90512 1.95221 1.95205 1.87685 1.87710 1.89753 1.91839 1.91953 1.99997 1.88988 1.85786 1.87430 1.91886 1.91896 2.00171 1.88991 1.87285 1.85755 2.11452 2.11062 2.05805 2.12607 2.08439 2.07273 2.14569 2.04891 2.08859 2.16288 2.14503 1.97528 2.11309 2.06682 2.10328 2.12971 2.08473 2.06875 -3.13832 0.00384 -0.00630 3.13442 3.14050 -0.00197 0.00285 -3.13609 3.13920 0.00026 -1.06322 2.07864 1.05489 -2.08643 3.13743 -0.00390 -3.13870 1.04848 -1.06303 1.02609 -1.06991 3.10176 -1.00958 -3.10558 1.06609 1.04754 3.12342 -1.06339 -3.11738 -1.04150 1.05487 -1.08164 0.99425 3.09061 3.14104 -1.06609 1.06492 1.03205 3.10811 -1.04407 -1.03297 1.04309 -3.10909 -3.14046 0.00348 1.08250 -2.05675 -1.07980 2.06413 -3.13958 -1.06476 1.06856 -1.03092 1.04391 -3.10596 1.03284 3.10767 -1.04220 1.06034 3.13951 -1.03057 -1.06243 1.01674 3.12985 -3.06426 -0.98509 1.12801 -3.12921 -1.05006 1.04205 -1.00571 1.07343 -3.11764 0.99660 3.07575 -1.11533 0.00272 -3.13944 -3.13913 0.00189 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0.00014 0.00020 0.00014 0.00015 0.00009 -0.00232 -0.00224 0.00136 0.00145 0.00019 0.00008 0.00010 0.00000 -0.00004 -0.00005 0.00005 -0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00014 0.00006 -0.00025 0.00001 0.00003 -0.00019 -0.00005 -0.00011 -0.00006 0.00008 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00003 0.00003 0.00005 0.00002 0.00005 0.00010 0.00007 0.00001 0.00003 0.00008 0.00007 0.00008 0.00009 0.00003 0.00011 0.00001 -0.00004 0.00002 0.00005 0.00006 -0.00038 0.00020 -0.00006 -0.00014 -0.00001 0.00000 -0.00011 0.00008 0.00001 0.00003 -0.00012 -0.00007 0.00027 -0.00010 -0.00034 0.00033 -0.00017 0.00009 0.00008 -0.00008 0.00007 0.00001 -0.00010 0.00007 0.00003 -0.00005 -0.00008 -0.00002 0.00015 0.00000 0.00001 -0.00001 -0.00007 -0.00008 0.00000 0.00003 0.00014 -0.00025 0.00004 0.00002 0.00008 0.00010 0.00002 -0.00022 0.00007 0.00008 -0.00001 0.00009 -0.00001 -0.00018 0.00006 -0.00019 -0.00002 0.00003 0.00033 -0.00020 -0.00002 0.00020 0.00006 -0.00015 0.00011 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-0.00258 0.00183 0.00191 0.00021 0.00007 0.00013 0.00000 2.67774 1.86364 2.40325 2.69426 2.64132 1.93301 2.93170 2.94785 2.94787 2.93539 2.94053 2.93713 2.95651 2.95709 2.70182 2.67009 2.70739 2.66827 2.09126 2.08042 2.09008 2.09011 2.09123 2.08041 2.08937 2.08891 2.08885 2.08866 2.08851 2.08863 2.08777 2.08976 2.08964 2.08976 2.08787 2.09014 2.67315 2.05657 2.67159 2.06849 2.83205 2.56545 2.07869 2.06871 2.07173 1.92733 2.25262 2.00811 2.02245 1.92020 1.92042 1.95223 1.92003 1.87503 1.87493 1.95404 1.93222 1.93468 1.84985 1.84883 1.94120 2.13089 2.09732 2.05498 2.13694 2.10263 2.04361 2.02575 2.11871 2.13872 1.91210 1.94428 1.92926 1.89426 1.88532 1.89732 1.92998 1.91207 1.94420 1.88514 1.89654 1.89459 1.89878 1.95772 1.95813 1.87840 1.87825 1.88931 1.90490 1.95228 1.95213 1.87683 1.87719 1.89751 1.91821 1.91958 1.99978 1.88986 1.85789 1.87463 1.91866 1.91894 2.00191 1.88997 1.87271 1.85765 2.11442 2.11048 2.05828 2.12605 2.08425 2.07288 2.14578 2.04882 2.08858 2.16303 2.14499 1.97516 2.11305 2.06683 2.10330 2.12973 2.08475 2.06871 -3.13724 0.00515 -0.00662 3.13404 3.14008 -0.00245 0.00526 -3.13822 -3.14147 -0.00176 -1.06288 2.07880 1.05533 -2.08618 3.13783 -0.00368 -3.13903 1.04805 -1.06340 1.02571 -1.07039 3.10134 -1.01004 -3.10614 1.06559 1.04825 3.12408 -1.06266 -3.11663 -1.04079 1.05565 -1.08081 0.99502 3.09147 3.14090 -1.06627 1.06481 1.03197 3.10799 -1.04412 -1.03316 1.04286 -3.10925 -3.14034 0.00376 1.08286 -2.05623 -1.08000 2.06409 -3.13893 -1.06421 1.06919 -1.03047 1.04424 -3.10554 1.03345 3.10816 -1.04162 1.06185 3.14091 -1.02884 -1.06067 1.01838 3.13183 -3.06222 -0.98316 1.13028 -3.12801 -1.04893 1.04345 -1.00471 1.07437 -3.11644 0.99746 3.07654 -1.11427 0.00279 -3.13961 -3.13889 0.00190 3.14054 -0.00126 -0.00097 3.14042 0.00079 -3.13996 3.13996 -0.00079 3.13793 -0.00205 -0.00129 -3.14128 3.13963 -0.00101 -0.00176 3.14078 -3.13850 0.00220 0.00150 -3.14099 -0.00510 3.13729 3.13836 -0.00244 -3.14089 0.00045 -0.00011 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000020 0.006811 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.908889e-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 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 8 41 18 17 18 42 6 9 10 11 7 12 13 14 8 15 8 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 17 40 19 20 43 44 45 1.417 0.9862 1.2717 1.4258 1.3977 1.0229 1.5514 1.5599 1.56 1.5534 1.556 1.5544 1.5645 1.5648 1.4298 1.413 1.4327 1.412 1.1066 1.1009 1.106 1.106 1.1066 1.1009 1.1056 1.1054 1.1054 1.1052 1.1052 1.1052 1.1047 1.1058 1.1058 1.1058 1.1048 1.106 1.4145 1.0882 1.4137 1.0945 1.4986 1.3576 1.1 1.0947 1.0963 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 8 17 17 18 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 1 1 6 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 6 6 17 7 7 17 3 3 15 2 2 3 18 18 20 19 19 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 18 42 42 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 8 16 16 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 15 16 16 3 19 19 20 43 43 44 45 45 110.4494 129.0541 115.0599 115.8854 110.0197 110.0319 111.8607 110.0052 107.4305 107.4239 111.9652 110.7118 110.8334 105.9938 105.9496 111.204 122.1007 120.1627 117.7367 122.4418 120.4679 117.0901 116.0726 121.3892 122.5382 109.5583 111.4037 110.5391 108.5244 108.021 108.7081 110.58 109.5576 111.3992 108.0108 108.6624 108.5438 108.8064 112.1663 112.191 107.6202 107.6106 108.2485 109.1554 111.8534 111.8444 107.5353 107.5496 108.7203 109.9157 109.981 114.59 108.2823 106.4475 107.3895 109.9427 109.9485 114.6895 108.2839 107.3066 106.4296 121.1528 120.9295 117.9177 121.8149 119.4265 118.7586 122.9391 117.3937 119.6672 123.9239 122.901 113.1749 121.0711 118.42 120.5088 122.0232 119.4461 118.5307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 18 18 42 42 17 17 42 42 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 15 15 4 4 8 8 5 5 16 16 5 5 8 8 6 6 39 39 7 7 40 40 2 2 3 3 18 18 43 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 17 17 17 17 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 6 7 15 16 15 16 2 19 2 19 8 15 8 15 8 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 7 1 7 17 39 17 39 1 6 1 6 17 40 17 40 3 16 3 16 3 15 3 15 20 43 20 43 44 45 44 -179.8124 0.2199 -0.3612 179.5888 179.9372 -0.1128 0.1636 -179.6847 -180.137 0.0148 -60.918 119.0971 60.4409 -119.5439 179.7613 -0.2235 -179.8343 60.0737 -60.907 58.7908 -61.3013 177.718 -57.8445 -177.9366 61.0827 60.0197 178.959 -60.9279 -178.6127 -59.6733 60.4397 -61.9732 56.9661 177.0792 179.9681 -61.0823 61.0153 59.132 178.0816 -59.8209 -59.185 59.7646 -178.1379 -179.9351 0.1992 62.0225 -117.8432 -61.8682 118.2661 -179.8849 -61.006 61.224 -59.0673 59.8116 -177.9584 59.1772 178.0561 -59.7139 60.753 179.8806 -59.0474 -60.8725 58.255 179.327 -175.5691 -56.4416 64.6304 -179.2903 -60.1642 59.7051 -57.623 61.5031 -178.6276 57.1012 176.2273 -63.9034 0.1561 -179.8766 -179.8587 0.1086 179.9385 -0.0685 -0.0469 179.946 0.0398 -179.9258 179.9098 -0.0558 179.8122 -0.0993 -0.0605 -179.972 179.885 -0.0639 -0.1081 179.943 -179.8313 0.1203 0.0807 -179.9676 -0.1405 179.9009 179.7095 -0.2491 -179.9717 0.0213 -0.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431302 0.000000 5.584455 2.306311 0.000000 2.784905 4.816585 5.043817 0.000000 2.963982 6.754236 4.971524 5.141760 0.000000 2.356721 4.133287 3.760645 1.534331 3.894896 0.000000 2.449717 5.292825 3.722563 3.889529 1.531986 2.489198 0.000000 1.383611 5.185892 4.202424 2.572066 2.573212 1.418832 1.411895 0.000000 2.860467 5.832705 5.971525 1.541319 5.425870 2.499284 4.393834 3.077412 0.000000 2.860246 5.834069 5.971720 1.541320 5.425463 2.499324 4.393603 3.077231 2.534185 0.000000 4.311309 4.187082 5.121009 1.541433 6.434081 2.553495 5.040449 3.886343 2.498885 2.498844 0.000000 4.484481 7.121837 5.022815 6.437183 1.540844 5.047317 2.561171 3.890067 6.798511 6.798081 7.593171 0.000000 3.047534 7.557190 5.916769 5.436030 1.543829 4.410902 2.502275 3.088088 5.273625 5.850489 6.806812 2.494183 0.000000 3.047503 7.557906 5.916837 5.435733 1.543811 4.410737 2.502273 3.087991 5.850663 5.272887 6.806392 2.494153 2.534154 0.000000 3.629479 2.802851 2.489871 2.554046 4.366718 1.393424 2.834740 2.404493 3.585693 3.585939 2.853418 5.168604 5.079320 5.079264 0.000000 3.692312 4.303841 2.424133 4.365182 2.549906 2.830982 1.399416 2.401656 5.067427 5.067352 5.162839 2.857217 3.588812 3.588882 2.440595 0.000000 4.148026 2.918890 1.436718 3.848182 3.845893 2.432135 2.437669 2.766751 4.744147 4.744288 4.256216 4.259633 4.750750 4.750799 1.405179 1.405043 0.000000 6.534491 1.218650 1.408316 5.410060 6.308170 4.415325 4.967305 5.190680 6.395672 6.396406 5.070839 6.429589 7.197024 7.197428 3.022916 3.763234 2.538363 0.000000 7.928718 2.395700 2.431889 6.904929 7.358230 5.884335 6.153841 6.561189 7.866861 7.867391 6.510379 7.213569 8.284210 8.284488 4.497690 4.831078 3.816728 1.495178 0.000000 8.979651 2.841206 3.662830 7.640995 8.629997 6.807609 7.366686 7.641188 8.609130 8.612386 7.001643 8.538245 9.525669 9.528318 5.417968 6.086229 4.966167 2.451012 1.332543 0.000000 3.716278 6.521256 6.915976 2.190094 6.443382 3.466718 5.453486 4.101754 1.093297 2.808616 2.722546 7.851150 6.237476 6.752412 4.497951 6.134470 5.740178 7.211856 8.680022 9.320441 0.000000 2.164047 6.545428 6.329237 2.191689 4.842667 2.764153 4.075543 2.798277 1.098529 2.775670 3.471122 6.291711 4.514423 5.184228 4.031059 5.006958 4.991679 6.956644 8.416932 9.273394 1.766568 0.000000 3.427764 5.526995 5.694317 2.190381 5.567966 2.739924 4.490321 3.368520 1.093999 3.494837 2.781103 6.815224 5.303842 6.256565 3.524618 4.984164 4.585390 6.064270 7.479508 8.195246 1.768828 1.768663 0.000000 3.427292 5.529474 5.694590 2.190387 5.567095 2.739898 4.489764 3.368081 3.494838 1.094002 2.781142 6.814298 6.255960 5.302553 3.524985 4.983886 4.585542 6.065568 7.480433 8.201110 3.822429 3.778140 4.347376 0.000000 3.716221 6.522410 6.916083 2.190094 6.443100 3.466747 5.453335 4.101667 2.808715 1.093299 2.722405 7.850819 6.752443 6.236827 4.498102 6.134404 5.740258 7.212435 8.680416 9.323449 2.641205 3.145380 3.822454 1.768825 0.000000 2.163820 6.546768 6.329570 2.191695 4.842342 2.764293 4.075438 2.798200 2.775588 1.098525 3.471087 6.291390 5.183957 4.513875 4.031398 5.007037 4.991961 6.957459 8.417571 9.276578 3.145093 2.563883 3.778133 1.768653 1.766572 0.000000 4.910819 5.116546 6.203798 2.185722 7.306193 3.504302 5.982681 4.733300 2.743389 2.743409 1.094737 8.543849 7.578754 7.578326 3.943632 6.213543 5.347920 6.079233 7.484773 7.874346 2.510670 3.743469 3.141571 3.141750 2.510586 3.743428 0.000000 4.774941 3.715925 4.820093 2.198774 6.637083 2.833576 5.198345 4.187740 3.474802 2.754852 1.095757 7.691110 7.236514 6.919269 2.802205 5.144251 4.120088 4.640746 6.029891 6.461673 3.744465 4.345418 3.793193 2.587446 3.057091 3.787505 1.762437 0.000000 4.775073 3.714282 4.819822 2.198794 6.637318 2.833531 5.198468 4.187838 2.754981 3.474786 1.095765 7.691362 6.919989 7.236335 2.801904 5.144256 4.119896 4.639910 6.029279 6.458505 3.057392 3.787584 2.587493 3.793202 3.744391 4.345423 1.762422 1.769653 0.000000 5.099245 8.217530 6.104439 7.308535 2.186843 5.990314 3.510461 4.736720 7.569537 7.569001 8.543770 1.095848 2.734958 2.734823 6.219849 3.948224 5.352261 7.512499 8.250355 9.579891 8.591918 6.949286 7.620525 7.619415 8.591500 6.948837 9.455472 8.676144 8.676466 0.000000 4.931764 6.870974 4.719203 6.641417 2.195833 5.205294 2.843322 4.191604 6.911385 7.229121 7.692757 1.095350 2.746655 3.470217 5.152201 2.809637 4.126868 6.106490 6.791037 8.111225 7.990581 6.481563 6.753040 7.301274 8.278452 6.823366 8.677418 7.836988 7.634169 1.761588 0.000000 4.931721 6.871328 4.719057 6.641145 2.195836 5.205076 2.843224 4.191472 7.229270 6.910776 7.692367 1.095350 3.470248 2.746738 5.152002 2.809525 4.126722 6.106618 6.791065 8.113195 8.278490 6.823503 7.301836 6.751926 7.990018 6.481200 8.677037 7.633520 7.836780 1.761593 1.775020 0.000000 3.572939 7.263414 5.629997 5.567302 2.189525 4.494750 2.736543 3.368544 5.293214 6.247141 6.811923 2.779343 1.096701 3.495103 4.984805 3.520300 4.582501 6.869805 7.895408 9.115718 6.286589 4.648517 5.096047 6.697228 7.141136 5.722554 7.618033 7.297057 6.749789 3.141076 2.580700 3.791314 0.000000 3.926358 8.588090 6.843399 6.462237 2.195840 5.475741 3.470900 4.118752 6.247810 6.765134 7.866333 2.707400 1.094325 2.817085 6.146496 4.496272 5.742529 8.164334 9.181090 10.450033 7.162884 5.408948 6.303728 7.161210 7.637064 6.005723 8.610171 8.291954 8.003493 2.489277 3.031997 3.730096 1.767726 0.000000 2.358223 7.688379 6.315274 4.874463 2.208343 4.117642 2.784736 2.833530 4.530703 5.208123 6.322146 3.475776 1.098334 2.794216 5.041722 4.052686 5.019252 7.498844 8.709228 9.892759 5.410568 3.649774 4.671418 5.756548 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3.881161 3.891647 2.462789 2.469237 2.810745 4.816886 4.819007 4.258593 4.271045 4.834232 4.841230 1.414526 1.413727 0.000000 6.645523 1.271718 1.397704 5.483732 6.346965 4.488197 5.004988 5.258881 6.488861 6.499429 5.117744 6.410334 7.269806 7.282767 3.077224 3.771106 2.549019 0.000000 8.014117 2.435918 2.418304 6.982042 7.343503 5.947701 6.153848 6.605784 7.961582 7.973574 6.576696 7.126723 8.293581 8.308920 4.545901 4.803324 3.808205 1.498648 0.000000 9.132782 2.891654 3.681080 7.789644 8.661195 6.936547 7.417049 7.746036 8.768933 8.786091 7.144188 8.482791 9.586054 9.604968 5.524678 6.100804 5.003342 2.487789 1.357596 0.000000 3.848160 6.630765 6.962151 2.194034 6.599481 3.508723 5.558016 4.182995 1.106609 2.779138 2.716317 7.999673 6.495145 6.981674 4.534810 6.214720 5.805183 7.295945 8.772487 9.479830 0.000000 2.297452 6.687598 6.393759 2.213320 5.004718 2.810463 4.189549 2.886912 1.100879 2.825442 3.489086 6.451536 4.755743 5.428115 4.082150 5.101564 5.074560 7.052462 8.506396 9.424835 1.791817 0.000000 3.585492 5.634544 5.756382 2.206189 5.748577 2.806283 4.625365 3.482756 1.105993 3.523320 2.758405 6.984594 5.568310 6.505238 3.577291 5.092119 4.670846 6.149040 7.566941 8.336839 1.790271 1.793381 0.000000 3.565800 5.662505 5.759365 2.206735 5.725914 2.799904 4.605770 3.465164 3.523870 1.106008 2.766497 6.961129 6.484463 5.544797 3.579007 5.078439 4.667357 6.166064 7.586284 8.367650 3.791010 3.845952 4.379353 0.000000 3.852651 6.635359 6.961186 2.194028 6.600545 3.508782 5.557666 4.184058 2.786396 1.106596 2.708822 7.998836 6.986619 6.495911 4.533778 6.213161 5.803824 7.297997 8.775630 9.486574 2.550844 3.165117 3.792006 1.790157 0.000000 2.294081 6.709058 6.408699 2.213272 5.008219 2.817531 4.194935 2.890772 2.818383 1.100874 3.488694 6.455863 5.427762 4.760894 4.093617 5.110662 5.086769 7.071887 8.527921 9.450556 3.143286 2.641628 3.843934 1.792875 1.792021 0.000000 4.996425 5.198632 6.206087 2.177805 7.380906 3.517109 6.019284 4.762217 2.713442 2.713775 1.105617 8.596675 7.737441 7.736923 3.947122 6.227713 5.359887 6.143585 7.574718 8.046285 2.449545 3.724535 3.079875 3.092160 2.442113 3.720690 0.000000 4.876501 3.790241 4.811430 2.220524 6.706888 2.861586 5.234724 4.227909 3.500161 2.769584 1.105389 7.729684 7.385694 7.065817 2.804895 5.152224 4.123093 4.692732 6.105468 6.613525 3.739653 4.381328 3.792978 2.566478 3.058934 3.804213 1.784423 0.000000 4.879191 3.772786 4.806556 2.220806 6.709843 2.861416 5.237138 4.230016 2.770530 3.500252 1.105353 7.733001 7.068443 7.388574 2.801168 5.153077 4.120831 4.681552 6.093565 6.596551 3.071454 3.801885 2.558309 3.799315 3.734248 4.381134 1.784285 1.791341 0.000000 5.140247 8.308536 6.104836 7.384877 2.182926 6.028748 3.525800 4.777204 7.710789 7.705798 8.599910 1.105245 2.692839 2.693083 6.246990 3.960999 5.372418 7.501668 8.168021 9.525562 8.750612 7.113916 7.797792 7.774442 8.751259 7.118050 9.516565 8.723947 8.727026 0.000000 4.986746 6.930487 4.698543 6.702277 2.217315 5.235164 2.861989 4.232973 7.035830 7.349348 7.726092 1.105181 2.739982 3.484328 5.163422 2.812074 4.128404 6.068318 6.683064 8.029148 8.131845 6.626305 6.910869 7.435851 8.406766 6.979654 8.717563 7.863806 7.660024 1.782989 0.000000 4.985749 6.942399 4.708218 6.702709 2.217237 5.237073 2.863596 4.233638 7.354807 7.030005 7.726370 1.105225 3.484572 2.738316 5.167954 2.817790 4.135120 6.080425 6.697810 8.046319 8.407405 6.976141 7.458502 6.886743 8.128154 6.632002 8.717341 7.656939 7.867726 1.783188 1.796388 0.000000 3.733731 7.452588 5.682831 5.782483 2.201287 4.654490 2.815285 3.516861 5.583720 6.503733 7.014365 2.722751 1.104750 3.537335 5.117367 3.573272 4.675459 6.941883 7.892887 9.163669 6.613525 4.945717 5.429535 6.954507 7.410421 6.003703 7.828784 7.485532 6.945491 3.044799 2.505296 3.759110 0.000000 4.021764 8.767027 6.895791 6.629313 2.202923 5.588159 3.526637 4.218115 6.493540 6.974239 8.026748 2.701620 1.105818 2.797135 6.246855 4.547277 5.822694 8.231237 9.178598 10.495341 7.443947 5.671057 6.596181 7.375310 7.873533 6.239951 8.775775 8.436522 8.163364 2.430205 3.048367 3.725515 1.791583 0.000000 2.516684 7.902726 6.392023 5.079359 2.260580 4.267101 2.873057 2.976348 4.774322 5.481555 6.518998 3.502188 1.105781 2.931492 5.173356 4.126243 5.127197 7.604946 8.757358 9.999867 5.689925 3.907011 4.929650 6.047950 6.302039 4.776032 7.177010 7.055556 6.685869 3.729231 3.784020 4.409182 1.770590 1.782271 0.000000 4.027270 8.776609 6.899698 6.633888 2.202706 5.592582 3.527874 4.221968 6.984711 6.493572 8.029719 2.695023 2.801838 1.105836 6.251191 4.548229 5.825914 8.238669 9.187079 10.507362 7.874525 6.247438 7.402038 6.575685 7.451166 5.680960 8.779157 8.162288 8.441916 2.423909 3.720641 3.037583 3.796508 2.561610 3.244199 0.000000 3.723090 7.470705 5.695733 5.773163 2.202018 4.649810 2.813618 3.510378 6.498763 5.567443 7.004068 2.728137 3.537950 1.104811 5.118999 3.578854 4.682345 6.960193 7.917091 9.193580 7.395528 5.995707 6.965494 5.393802 6.599588 4.941997 7.816998 6.932357 7.478980 3.053955 3.763077 2.509977 4.374118 3.796772 3.949984 1.791664 0.000000 2.519700 7.928554 6.411414 5.088868 2.262236 4.279811 2.882323 2.986017 5.491258 4.779130 6.528628 3.502601 2.927398 1.106013 5.189717 4.139444 5.144151 7.628936 8.783392 10.030253 6.300063 4.782195 6.072118 4.917903 5.700233 3.919001 7.185303 6.694388 7.067178 3.726798 4.410156 3.785842 3.949528 3.228894 2.849892 1.781524 1.770619 0.000000 4.592721 2.179488 2.709507 2.781892 5.501684 2.182075 3.945986 3.434194 3.888755 3.895173 2.426948 6.229148 6.238301 6.244456 1.088244 3.417655 2.150957 2.754489 4.246742 5.007856 4.616595 4.576173 3.750974 3.762432 4.615339 4.588602 3.508231 2.210132 2.201319 7.301139 6.148058 6.153089 6.118491 7.313339 6.184524 7.318221 6.120844 6.201891 0.000000 4.644909 4.882836 2.614340 5.490883 2.766095 3.939636 2.170359 3.426309 6.209349 6.207469 6.222814 2.414975 3.868846 3.874385 3.429608 1.094542 2.164625 4.008659 4.734654 6.086054 7.286053 6.115144 6.098587 6.084025 7.284193 6.124470 7.292766 6.149499 6.150482 3.495661 2.192516 2.201015 3.714561 4.598547 4.589597 4.597815 3.724347 4.601622 4.306428 0.000000 0.986222 7.323235 6.087352 3.861010 2.488587 3.254116 2.525599 1.989248 3.886205 3.877786 5.388982 4.039061 2.485364 2.478424 4.417948 3.920644 4.690514 7.203274 8.495852 9.682712 4.724849 3.066635 4.409917 4.383975 4.727313 3.059915 5.981654 5.819653 5.823945 4.471123 4.592481 4.589218 3.273967 3.195532 1.838416 3.197994 3.257936 1.828732 5.386952 4.656238 0.000000 6.133112 3.228893 1.022922 5.924458 4.953179 4.539732 3.941656 4.731573 6.832145 6.835318 6.089703 4.650107 5.964747 5.973922 3.372735 2.530913 2.077174 2.061145 2.476671 3.833251 7.815245 7.091181 6.552574 6.551246 7.813716 7.105388 7.191221 5.799791 5.796498 5.695067 4.250114 4.260686 5.637392 6.785353 6.547076 6.787839 5.652056 6.565180 3.713771 2.267401 6.427387 0.000000 8.214714 3.391457 2.591744 7.550818 7.131308 6.357834 6.121601 6.798626 8.500631 8.509026 7.332993 6.688858 8.106838 8.120205 5.013183 4.715639 4.006554 2.241662 1.099985 2.137587 9.387838 8.930750 8.113472 8.124343 9.388733 8.949744 8.375200 6.896812 6.888701 7.670944 6.194741 6.208561 7.686277 8.903416 8.696109 8.909226 7.708683 8.719166 4.928439 4.397605 8.579782 2.192252 0.000000 10.128354 3.986236 4.566868 8.873512 9.464675 7.981052 8.301778 8.728175 9.841802 9.859272 8.238137 9.147140 10.399163 10.419087 6.568165 6.943339 5.946049 3.499168 2.148837 1.094688 10.563712 10.479006 9.387408 9.418383 10.570790 10.505526 9.133598 7.696756 7.680087 10.150424 8.649474 8.667678 9.943835 11.262814 10.879508 11.275257 9.976381 10.910695 6.091987 6.799104 10.636444 4.534374 2.496575 0.000000 9.149365 2.574155 4.056745 7.487354 9.036580 6.835658 7.683059 7.812085 8.463766 8.484400 6.650030 9.033251 9.924264 9.944442 5.455926 6.459932 5.215838 2.690179 2.123257 1.096282 9.071976 9.219674 8.035651 8.074839 9.081177 9.247427 7.461179 6.097387 6.076214 10.107714 8.623985 8.641478 9.526437 10.891713 10.226636 10.905715 9.557209 10.259025 4.750952 6.618349 9.790412 4.449580 3.105769 1.883233 0.000000 0.3944492 0.2277251 0.1546169 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= 242 242 243 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12862 LenP2D= 40468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.12D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.311414422256 -866.335005578183 -0.023591155927 -866.638748513192 -0.303742935008 -865.671399396530 0.967349116662 -866.743384326964 -1.071984930434 -866.831745317786 -0.088360990822 -866.835367859419 -0.003622541633 -866.835695068847 -0.000327209427 -866.835839027249 -0.000143958402 -866.835842826783 -0.000003799535 -866.835778846770 0.000063980014 -866.835778958720 -0.000000111950 -866.835779273760 -0.000000315041 -866.835779503484 -0.000000229724 -866.835779553304 -0.000000049819 -866.835779555545 -0.000000002241 -866.835779555657 -0.000000000112 -866.835779555635 0.000000000022 -866.835779555600 0.000000000035 -866.835779556 19 8.633203731637e+02 -5.237828758542e+03 1.897968774798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.28408056e-01 2.00793492e+00 -7.15934835e-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 41 42 43 44 45 8 8 7 6 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 1 1 1 1 -0.033022969 0.000885175 0.001368869 0.010342460 -0.071334490 0.003302603 -0.003797529 -0.005720457 0.000401331 0.001418851 -0.001234105 -0.000006030 -0.002067228 0.001587534 -0.000024274 -0.002655003 -0.000154260 0.000146083 0.001767273 0.006704464 -0.000397990 0.008402464 -0.003641881 -0.000218430 -0.008258879 0.000909224 0.003909418 -0.008461243 0.000546331 -0.003256941 0.002022486 0.002743883 -0.000203268 0.000992068 -0.000685996 -0.000020638 -0.001775868 0.001463010 0.004338282 -0.002164322 0.000962178 -0.004318486 0.014678371 -0.009389898 -0.000103914 0.004164855 -0.000050754 -0.000227499 0.016215818 0.010182378 -0.001196705 -0.012245975 0.067623413 -0.003004231 -0.022835254 0.004278550 0.000590953 0.026061011 -0.008891355 -0.000437720 0.000565042 -0.009164840 -0.000573247 -0.000821058 0.000286337 0.000003290 0.005711597 0.001790239 0.005629408 0.005183198 0.001209003 -0.006241671 0.000652302 -0.009040126 0.001422386 -0.000927556 0.000199439 0.000026266 -0.004175297 -0.006192536 0.000465878 0.003283334 0.001121720 -0.005647502 0.003768409 0.001668739 0.005219858 -0.006522764 0.001481428 0.000198558 0.003929206 0.001555048 0.005265680 0.003461630 0.001001023 -0.005700710 0.003674979 0.000296690 0.003719111 -0.006112378 0.004639544 -0.001203355 -0.003342138 -0.001713791 0.005129886 -0.006004615 0.004757397 0.001217259 0.003364751 -0.000055453 -0.004036367 -0.003605492 -0.002222082 -0.004604450 -0.006307718 0.006054433 -0.000082968 0.000881286 0.003890798 -0.000212221 0.010405169 -0.009324257 0.000091999 0.002735941 0.001100914 -0.000143709 0.001087639 0.007070278 -0.000398565 0.005623519 0.008703189 -0.000703902 -0.005290374 -0.005896079 0.000517673 0.071334490 0.010471598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.849825764608 -866.849846286887 -0.000020522279 -866.849845699380 0.000000587508 -866.849846453924 -0.000000754544 -866.849846471010 -0.000000017086 -866.849846476436 -0.000000005426 -866.849846477833 -0.000000001397 -866.849846477868 -0.000000000035 -866.849846477897 -0.000000000029 -866.849846478 9 8.623491299573e+02 -5.193065027209e+03 1.876112997855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 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 -18.785787 -18.730480 -14.043217 -10.002738 -9.958817 -9.944722 -9.938966 -9.920586 -9.917005 -9.910987 -9.906703 -9.905806 -9.904779 -9.899254 -9.898931 -9.896495 -9.888420 -9.865185 -9.861605 -9.861550 -0.965052 -0.943620 -0.860657 -0.779164 -0.752360 -0.724440 -0.710627 -0.667443 -0.662439 -0.632762 -0.629473 -0.604457 -0.595494 -0.589007 -0.568690 -0.544124 -0.520183 -0.513721 -0.486784 -0.471094 -0.457275 -0.447745 -0.425002 -0.416499 -0.407014 -0.395291 -0.391778 -0.382942 -0.380533 -0.371366 -0.368290 -0.367755 -0.362227 -0.356093 -0.344128 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57.398163 57.395591 57.391589 57.394300 57.401847 57.397282 57.387894 80.071786 105.844195 105.844166 8.623491299573D+02 PT4379.400S 2017-11-24T13:53:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C 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 H H H H -0.422286 -0.238297 -0.513243 0.186253 0.084870 0.390065 0.495079 -0.115260 -0.763327 -0.763479 -0.766404 -0.772558 -0.700931 -0.701030 -0.593815 -0.760423 0.522667 0.224885 -0.238200 -0.502098 0.209186 0.264983 0.216506 0.216509 0.209204 0.265041 0.220611 0.224950 0.224957 0.230125 0.223523 0.223521 0.240753 0.222682 0.198717 0.222685 0.240755 0.198773 0.339690 0.250645 0.320952 0.295200 0.212749 0.224800 0.250017 0.00000 -9.94472 -9.93897 -9.92059 -9.91701 -9.91099 -9.90670 -9.90581 -9.90478 -9.89925 -9.89893 -9.89650 -9.88842 -9.86518 -9.86161 -9.86155 -0.96505 -0.94362 -0.86066 -0.77916 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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 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 -18.78579 -18.73048 -14.04322 -10.00274 -9.95882 -9.94472 -9.93897 -9.92059 -9.91701 -9.91099 -9.90670 -9.90581 -9.90478 -9.89925 -9.89893 -9.89650 -9.88842 -9.86518 -9.86161 -9.86155 -0.96505 -0.94362 -0.86066 -0.77916 -0.75236 -0.72444 -0.71063 -0.66744 -0.66244 -0.63276 -0.62947 -0.60446 -0.59549 -0.58901 -0.56869 -0.54412 -0.52018 -0.51372 -0.48678 -0.47109 -0.45728 -0.44774 -0.42500 -0.41650 -0.40701 -0.39529 -0.39178 -0.38294 -0.38053 -0.37137 -0.36829 -0.36775 -0.36223 -0.35609 -0.34413 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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 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13228 0.85943 0.94309 0.91308 0.98311 1.17038 1.30739 0.22083 0.36374 0.53132 1.13251 0.85920 0.97202 0.86117 1.31010 1.03139 1.03783 0.45406 0.22064 0.39314 1.15916 0.83108 0.82399 0.76226 0.97524 0.98404 1.15376 0.13618 0.17628 0.48745 1.17440 0.81393 0.72338 0.53401 0.86698 0.83186 0.85866 -0.01814 0.06906 0.00076 1.17440 0.81395 0.71847 0.55086 0.85029 0.85681 0.84858 0.05814 0.05393 0.00563 1.17439 0.81376 0.74912 0.46633 0.90820 0.90389 0.76842 -0.25981 -0.17488 0.24032 1.17434 0.81386 0.74231 0.42966 0.90573 0.88685 0.80123 -0.21419 -0.25855 0.23212 1.17442 0.81365 0.75803 0.46219 0.77335 0.92453 0.83312 0.07261 0.13653 0.20100 1.17427 0.81425 0.72397 0.71144 0.92166 0.91315 0.86575 0.23257 0.21692 0.15873 1.17427 0.81425 0.72395 0.71146 0.91698 0.90923 0.87439 0.22505 0.21261 0.17054 1.17427 0.81420 0.72434 0.71753 0.88138 0.89995 0.92012 0.14726 0.22914 0.23724 1.17427 0.81419 0.72382 0.72332 0.91825 0.86214 0.92014 0.22906 0.15842 0.22688 1.17427 0.81426 0.72354 0.70998 0.90522 0.91568 0.87684 0.21362 0.20827 0.15292 1.17427 0.81426 0.72355 0.71031 0.89888 0.91482 0.88373 0.20421 0.20430 0.16662 1.17430 0.81381 0.74389 0.64207 0.95606 0.91696 0.76701 0.17817 0.15049 0.24460 1.17428 0.81390 0.73861 0.62610 0.91360 0.92598 0.80479 0.24615 0.20471 0.28893 1.17432 0.81393 0.75774 0.30637 0.82198 0.94306 0.82508 -0.10099 -0.26690 0.19858 1.17453 0.81414 0.79147 0.23129 0.86953 0.87111 0.75121 0.09833 0.02118 0.16309 1.17445 0.81411 0.76236 0.47766 0.92019 0.90894 0.77033 0.02708 0.10303 0.27362 1.17449 0.81423 0.76388 0.59814 0.93507 0.96146 0.69382 0.11340 0.19946 0.23607 0.51162 0.28617 0.50968 0.23098 0.51121 0.27717 0.51119 0.27715 0.51165 0.28638 0.50961 0.23113 0.51181 0.27421 0.51154 0.26530 0.51158 0.26506 0.51136 0.26467 0.51178 0.26790 0.51171 0.26780 0.50939 0.25624 0.51053 0.27364 0.51552 0.27775 0.51051 0.27344 0.50933 0.25583 0.51564 0.27832 0.50776 0.15323 0.51922 0.23527 0.48458 0.18022 0.49920 0.20113 0.51528 0.28180 0.51256 0.26516 0.50541 0.24360 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 45 O O N C 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 H H H H -0.424658 -0.272054 -0.489443 0.145109 0.068958 0.410264 0.486624 -0.149424 -0.732720 -0.732744 -0.745428 -0.750494 -0.694595 -0.694942 -0.587354 -0.737069 0.526842 0.214124 -0.231775 -0.490019 0.202207 0.259334 0.211624 0.211662 0.201976 0.259258 0.213979 0.223160 0.223358 0.223976 0.220329 0.220494 0.234369 0.215829 0.206731 0.216047 0.234839 0.206042 0.339008 0.245512 0.335200 0.299670 0.202925 0.222285 0.250984 0.00000 -8.05578151e-01 2.10444940e+00 -7.93225322e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0476 5.3490 -0.2016 5.7310 -112.6142 -112.4029 -126.5701 5.0480 -0.7766 -0.9313 4.5815 4.7929 -9.3744 5.0480 -0.7766 -0.9313 42.3170 32.3687 -1.0915 23.0595 76.2497 -5.0314 2.8377 3.7661 -2.3345 -3.9372 -5085.2788 -3356.0138 -516.1898 137.7913 64.1592 26.8366 64.9113 113.7559 79.8002 -1456.9889 -1110.3206 -679.6137 9.8093 26.0257 -25.0148 0 -866.8498465 5.975E-9 3.501E-5 3.4062411,3.5633818,-6.9696229,3.7530278,-0.5773825,-0.6923824 C01 [X(C17H25N1O2)] -0.8055782 2.1044494 -0.0793225 @ 0.000009066 0.000023463 0.000037057 0.000010328 0.000021320 -0.000105710 -0.000064157 0.000023871 -0.000057887 -0.000036173 -0.000060090 0.000004110 -0.000069169 0.000047242 0.000011455 0.000042457 0.000074082 -0.000022161 0.000076312 -0.000053034 0.000029283 -0.000018454 0.000013248 -0.000017245 0.000008758 -0.000002824 -0.000002186 0.000005164 -0.000002870 -0.000005324 -0.000021546 0.000045142 -0.000005977 -0.000021047 -0.000078624 -0.000005568 -0.000013197 -0.000011147 0.000019393 0.000053122 0.000023198 -0.000017082 -0.000025609 -0.000006550 -0.000007294 0.000003676 -0.000040731 0.000007711 0.000000725 0.000025625 -0.000001780 0.000032274 -0.000060260 0.000249360 0.000045255 0.000011416 -0.000074869 -0.000086543 0.000022191 -0.000007910 0.000008428 -0.000024285 -0.000000694 0.000003134 0.000008783 -0.000002794 0.000010876 0.000000104 0.000011325 0.000010676 -0.000000722 -0.000016352 0.000005903 -0.000021709 -0.000000098 0.000004350 0.000004793 0.000002551 -0.000021955 -0.000017816 -0.000002010 -0.000000628 0.000002765 -0.000005390 0.000002045 0.000010346 0.000000136 -0.000016880 0.000006153 0.000012798 0.000004674 0.000009988 -0.000000687 0.000008175 0.000010692 -0.000002563 0.000021631 0.000016632 0.000008416 -0.000007081 0.000022779 0.000004449 0.000019175 -0.000006347 -0.000009048 -0.000013782 0.000001333 0.000015424 0.000014595 0.000009900 -0.000005136 -0.000041134 -0.000001564 0.000004547 -0.000000416 -0.000042330 0.000011230 -0.000010083 0.000025607 -0.000004694 0.000015876 0.000009246 -0.000026019 0.000006960 -0.000016362 -0.000014342 -0.000006308 -0.000000344 -0.000008388 0.000027175 -0.000007346 0.000005201 0.000023352 -0.000014965 -0.000005236 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000215005 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11748.inp" -scrdir="/scratch/" chk=000215005-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 000215005 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 16 16 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000243 0.000045 0.050833 0.012581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.304110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.7530644457 250 580 250 75 75 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 45 45 45 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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.626579 0.000000 5.651778 2.356871 0.000000 2.877370 4.939037 5.065329 0.000000 3.007310 6.891997 4.999521 5.228053 0.000000 2.415246 4.275439 3.783984 1.551405 3.945105 0.000000 2.485078 5.419818 3.741541 3.938378 1.556035 2.510169 0.000000 1.417024 5.334057 4.235286 2.609392 2.620287 1.429845 1.432747 0.000000 2.988812 5.963682 6.026681 1.559945 5.570135 2.548981 4.495367 3.159925 0.000000 2.983386 5.978510 6.031403 1.559959 5.565152 2.549181 4.491275 3.156100 2.555757 0.000000 4.411996 4.260063 5.110214 1.553420 6.508423 2.571904 5.077310 3.922788 2.509642 2.509546 0.000000 4.537546 7.203621 5.012684 6.508201 1.554398 5.083194 2.578138 3.933360 6.934296 6.928897 7.640223 0.000000 3.157264 7.738744 5.971198 5.601642 1.564508 4.527561 2.567271 3.197795 5.501491 6.067300 6.962933 2.490774 0.000000 3.156052 7.752673 5.980607 5.602378 1.564807 4.530399 2.569399 3.199119 6.071921 5.496866 6.963033 2.490290 2.582102 0.000000 3.703140 2.923904 2.495377 2.570261 4.414341 1.412979 2.858397 2.433420 3.632694 3.636228 2.848301 5.189032 5.182354 5.187949 0.000000 3.741985 4.396507 2.426153 4.396644 2.577439 2.845296 1.412018 2.426754 5.149049 5.147399 5.171381 2.862243 3.642636 3.647807 2.445222 0.000000 4.226654 3.006195 1.425761 3.881161 3.891646 2.462789 2.469236 2.810745 4.816886 4.819007 4.258593 4.271045 4.834231 4.841229 1.414526 1.413727 0.000000 6.645523 1.271718 1.397703 5.483732 6.346964 4.488197 5.004987 5.258881 6.488861 6.499429 5.117743 6.410334 7.269805 7.282767 3.077224 3.771106 2.549020 0.000000 8.014117 2.435918 2.418303 6.982041 7.343502 5.947701 6.153847 6.605784 7.961582 7.973573 6.576695 7.126723 8.293580 8.308919 4.545900 4.803323 3.808205 1.498648 0.000000 9.132782 2.891654 3.681080 7.789644 8.661195 6.936547 7.417049 7.746037 8.768934 8.786091 7.144188 8.482791 9.586054 9.604968 5.524678 6.100805 5.003343 2.487789 1.357596 0.000000 3.848160 6.630764 6.962150 2.194034 6.599481 3.508723 5.558015 4.182994 1.106608 2.779138 2.716317 7.999673 6.495145 6.981675 4.534810 6.214720 5.805183 7.295945 8.772486 9.479831 0.000000 2.297452 6.687597 6.393759 2.213319 5.004718 2.810463 4.189548 2.886911 1.100879 2.825442 3.489086 6.451537 4.755743 5.428116 4.082150 5.101564 5.074560 7.052461 8.506395 9.424834 1.791817 0.000000 3.585493 5.634543 5.756382 2.206189 5.748577 2.806283 4.625364 3.482756 1.105993 3.523320 2.758406 6.984594 5.568310 6.505239 3.577291 5.092118 4.670845 6.149039 7.566940 8.336839 1.790270 1.793381 0.000000 3.565800 5.662504 5.759365 2.206736 5.725913 2.799904 4.605770 3.465164 3.523871 1.106009 2.766497 6.961129 6.484463 5.544798 3.579007 5.078439 4.667356 6.166063 7.586284 8.367650 3.791011 3.845953 4.379354 0.000000 3.852651 6.635358 6.961185 2.194028 6.600544 3.508782 5.557665 4.184057 2.786396 1.106595 2.708822 7.998836 6.986618 6.495911 4.533778 6.213160 5.803824 7.297997 8.775629 9.486574 2.550844 3.165117 3.792005 1.790157 0.000000 2.294081 6.709057 6.408699 2.213272 5.008218 2.817531 4.194934 2.890771 2.818384 1.100874 3.488694 6.455864 5.427762 4.760894 4.093617 5.110661 5.086769 7.071887 8.527920 9.450556 3.143287 2.641629 3.843935 1.792875 1.792021 0.000000 4.996426 5.198632 6.206087 2.177806 7.380906 3.517110 6.019284 4.762217 2.713443 2.713775 1.105618 8.596676 7.737441 7.736924 3.947123 6.227714 5.359888 6.143585 7.574718 8.046286 2.449545 3.724535 3.079875 3.092161 2.442113 3.720690 0.000000 4.876501 3.790241 4.811429 2.220525 6.706888 2.861586 5.234724 4.227909 3.500162 2.769584 1.105388 7.729685 7.385694 7.065817 2.804895 5.152224 4.123093 4.692732 6.105468 6.613525 3.739653 4.381328 3.792978 2.566478 3.058934 3.804213 1.784424 0.000000 4.879191 3.772785 4.806555 2.220806 6.709842 2.861415 5.237137 4.230016 2.770530 3.500251 1.105352 7.733001 7.068443 7.388574 2.801168 5.153076 4.120831 4.681552 6.093564 6.596551 3.071454 3.801884 2.558309 3.799315 3.734247 4.381134 1.784285 1.791341 0.000000 5.140247 8.308536 6.104837 7.384877 2.182927 6.028748 3.525800 4.777204 7.710789 7.705798 8.599910 1.105245 2.692839 2.693082 6.246991 3.960999 5.372418 7.501668 8.168022 9.525562 8.750612 7.113916 7.797792 7.774442 8.751258 7.118050 9.516566 8.723947 8.727026 0.000000 4.986746 6.930487 4.698544 6.702276 2.217316 5.235164 2.861990 4.232974 7.035830 7.349348 7.726092 1.105181 2.739981 3.484329 5.163422 2.812074 4.128403 6.068318 6.683064 8.029148 8.131844 6.626305 6.910868 7.435851 8.406766 6.979653 8.717563 7.863806 7.660024 1.782989 0.000000 4.985749 6.942399 4.708218 6.702708 2.217237 5.237072 2.863596 4.233638 7.354807 7.030005 7.726370 1.105226 3.484572 2.738316 5.167954 2.817790 4.135120 6.080424 6.697809 8.046319 8.407405 6.976141 7.458501 6.886742 8.128153 6.632001 8.717341 7.656939 7.867725 1.783189 1.796389 0.000000 3.733731 7.452587 5.682831 5.782482 2.201287 4.654489 2.815285 3.516861 5.583720 6.503733 7.014365 2.722750 1.104750 3.537335 5.117367 3.573271 4.675459 6.941883 7.892886 9.163669 6.613524 4.945717 5.429535 6.954507 7.410421 6.003703 7.828784 7.485532 6.945491 3.044799 2.505295 3.759110 0.000000 4.021763 8.767026 6.895792 6.629313 2.202924 5.588159 3.526637 4.218115 6.493540 6.974239 8.026748 2.701620 1.105819 2.797135 6.246855 4.547277 5.822693 8.231237 9.178598 10.495341 7.443947 5.671057 6.596181 7.375310 7.873533 6.239951 8.775775 8.436522 8.163364 2.430204 3.048368 3.725515 1.791583 0.000000 2.516683 7.902726 6.392024 5.079358 2.260581 4.267101 2.873057 2.976348 4.774321 5.481555 6.518997 3.502188 1.105782 2.931493 5.173356 4.126243 5.127197 7.604946 8.757358 9.999868 5.689925 3.907011 4.929650 6.047950 6.302038 4.776032 7.177010 7.055556 6.685869 3.729231 3.784021 4.409183 1.770591 1.782271 0.000000 4.027271 8.776609 6.899699 6.633888 2.202707 5.592582 3.527875 4.221969 6.984712 6.493572 8.029719 2.695023 2.801839 1.105836 6.251192 4.548230 5.825914 8.238669 9.187079 10.507362 7.874526 6.247439 7.402039 6.575685 7.451166 5.680960 8.779158 8.162288 8.441916 2.423909 3.720641 3.037583 3.796508 2.561610 3.244199 0.000000 3.723089 7.470705 5.695734 5.773163 2.202018 4.649809 2.813619 3.510378 6.498763 5.567444 7.004067 2.728137 3.537949 1.104810 5.118999 3.578854 4.682345 6.960192 7.917091 9.193580 7.395528 5.995707 6.965494 5.393802 6.599587 4.941996 7.816999 6.932357 7.478979 3.053955 3.763077 2.509976 4.374117 3.796772 3.949983 1.791664 0.000000 2.519699 7.928553 6.411414 5.088868 2.262236 4.279810 2.882323 2.986017 5.491258 4.779130 6.528627 3.502601 2.927399 1.106014 5.189717 4.139443 5.144150 7.628935 8.783392 10.030253 6.300063 4.782195 6.072119 4.917902 5.700233 3.919000 7.185304 6.694388 7.067177 3.726798 4.410157 3.785842 3.949528 3.228894 2.849892 1.781524 1.770618 0.000000 4.592721 2.179488 2.709506 2.781892 5.501683 2.182076 3.945986 3.434194 3.888755 3.895173 2.426948 6.229148 6.238301 6.244456 1.088244 3.417655 2.150957 2.754488 4.246742 5.007856 4.616595 4.576173 3.750973 3.762432 4.615339 4.588602 3.508231 2.210132 2.201319 7.301139 6.148058 6.153088 6.118490 7.313339 6.184524 7.318221 6.120843 6.201891 0.000000 4.644908 4.882835 2.614340 5.490882 2.766095 3.939636 2.170359 3.426309 6.209349 6.207469 6.222813 2.414976 3.868846 3.874385 3.429607 1.094542 2.164624 4.008658 4.734654 6.086054 7.286052 6.115143 6.098586 6.084025 7.284192 6.124469 7.292766 6.149498 6.150482 3.495662 2.192516 2.201015 3.714561 4.598547 4.589598 4.597816 3.724347 4.601622 4.306427 0.000000 0.986222 7.323235 6.087352 3.861010 2.488587 3.254116 2.525600 1.989248 3.886205 3.877786 5.388982 4.039061 2.485364 2.478424 4.417949 3.920645 4.690514 7.203274 8.495852 9.682712 4.724849 3.066635 4.409917 4.383975 4.727313 3.059915 5.981654 5.819653 5.823944 4.471123 4.592481 4.589218 3.273967 3.195532 1.838416 3.197995 3.257936 1.828732 5.386952 4.656238 0.000000 6.133112 3.228893 1.022922 5.924458 4.953178 4.539732 3.941656 4.731573 6.832145 6.835317 6.089703 4.650107 5.964747 5.973922 3.372735 2.530913 2.077174 2.061145 2.476670 3.833251 7.815245 7.091181 6.552573 6.551245 7.813715 7.105388 7.191221 5.799790 5.796498 5.695068 4.250115 4.260686 5.637392 6.785353 6.547077 6.787840 5.652056 6.565180 3.713770 2.267400 6.427388 0.000000 8.214714 3.391457 2.591743 7.550818 7.131307 6.357834 6.121601 6.798626 8.500631 8.509026 7.332992 6.688858 8.106837 8.120205 5.013183 4.715638 4.006554 2.241662 1.099985 2.137587 9.387837 8.930749 8.113471 8.124342 9.388732 8.949743 8.375200 6.896812 6.888701 7.670944 6.194741 6.208560 7.686276 8.903416 8.696109 8.909226 7.708683 8.719165 4.928438 4.397604 8.579782 2.192251 0.000000 10.128354 3.986236 4.566867 8.873512 9.464674 7.981052 8.301778 8.728176 9.841802 9.859272 8.238137 9.147140 10.399163 10.419087 6.568164 6.943339 5.946050 3.499168 2.148837 1.094687 10.563711 10.479006 9.387408 9.418382 10.570789 10.505526 9.133598 7.696756 7.680086 10.150424 8.649474 8.667677 9.943835 11.262815 10.879508 11.275258 9.976381 10.910694 6.091987 6.799104 10.636444 4.534374 2.496576 0.000000 9.149366 2.574155 4.056745 7.487354 9.036580 6.835658 7.683059 7.812086 8.463766 8.484400 6.650030 9.033252 9.924264 9.944442 5.455925 6.459932 5.215838 2.690179 2.123257 1.096282 9.071976 9.219674 8.035651 8.074839 9.081177 9.247427 7.461179 6.097387 6.076213 10.107714 8.623985 8.641477 9.526437 10.891713 10.226636 10.905716 9.557209 10.259025 4.750952 6.618349 9.790412 4.449579 3.105770 1.883233 0.000000 C17H25NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,12,13,14,19,15,16,17,6,7,18,8,4,5,3,2,1/E:(2,3,4,5,6,7)(9,10)(12,13)(16,17)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:45OO1NCCC3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s3s15s16;s2s3;s18;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3944492 0.2277251 0.1546169 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= 14535 NPrTT= 72885 LenC2= 12862 LenP2D= 40468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.12D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.341322422081 -866.502954162946 -0.161631740865 -866.582631131719 -0.079676968773 -865.938452582946 0.644178548774 -866.799185129844 -0.860732546899 -866.842203513922 -0.043018384077 -866.849362474109 -0.007158960188 -866.849800516116 -0.000438042007 -866.849913233994 -0.000112717878 -866.849917133921 -0.000003899927 -866.849855297803 0.000061836119 -866.849854941272 0.000000356531 -866.849855681146 -0.000000739874 -866.849855937870 -0.000000256724 -866.849856026066 -0.000000088196 -866.849856028151 -0.000000002086 -866.849856028246 -0.000000000095 -866.849856028281 -0.000000000035 -866.849856028267 0.000000000014 -866.849856028 19 8.623490975944e+02 -5.193065091437e+03 1.876113073369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130614. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 8.18D+02 2.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.71D+02 3.49D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.63D-01 6.43D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.28D-04 9.55D-04. 71 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.87D-08 1.98D-05. 10 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.92D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.29D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 623 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.038 2.412 221.658 -0.242 0.147 126.865 569.423 -6.328 392.828 -0.494 0.644 201.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4418.400S 2017-11-24T14:14:31.000+01:00 -18.78578 -18.73048 -14.04322 -10.00274 -9.95881 -9.94472 -9.93897 -9.92059 -9.91700 -9.91099 -9.90670 -9.90581 -9.90477 -9.89926 -9.89894 -9.89650 -9.88842 -9.86518 -9.86160 -9.86155 -0.96505 -0.94362 -0.86066 -0.77916 -0.75236 -0.72444 -0.71063 -0.66744 -0.66244 -0.63276 -0.62948 -0.60446 -0.59549 -0.58901 -0.56869 -0.54412 -0.52018 -0.51372 -0.48678 -0.47109 -0.45727 -0.44774 -0.42500 -0.41650 -0.40702 -0.39529 -0.39178 -0.38294 -0.38053 -0.37136 -0.36829 -0.36776 -0.36223 -0.35609 -0.34413 -0.34345 -0.33273 -0.33232 -0.32647 -0.32056 -0.31709 -0.30970 -0.30580 -0.30529 -0.30267 -0.29420 -0.29289 -0.27346 -0.26799 -0.25661 -0.24764 -0.23810 -0.21457 -0.20173 -0.17487 -0.07954 -0.03107 -0.01477 0.03166 0.03872 0.04434 0.08075 0.09483 0.09651 0.10161 0.10365 0.11127 0.11763 0.12029 0.12387 0.12945 0.13152 0.13596 0.14288 0.14531 0.14850 0.15047 0.15167 0.15809 0.16301 0.17551 0.18115 0.18525 0.18771 0.18998 0.19589 0.19605 0.20289 0.20450 0.21583 0.22005 0.22207 0.22516 0.22784 0.23355 0.24495 0.24816 0.25997 0.26101 0.26705 0.27500 0.27523 0.28162 0.28300 0.28782 0.29585 0.30318 0.30897 0.31179 0.31406 0.32142 0.33545 0.33820 0.34286 0.34304 0.35010 0.35483 0.36142 0.36741 0.37262 0.37412 0.38116 0.38990 0.39365 0.39607 0.40797 0.41588 0.41785 0.41903 0.43573 0.43973 0.45446 0.45710 0.46221 0.46422 0.47436 0.48053 0.48588 0.50102 0.51455 0.53214 0.53581 0.54857 0.56378 0.56587 0.57989 0.58680 0.58735 0.61228 0.63838 0.64069 0.64456 0.66131 0.67051 0.70897 0.71033 0.73554 0.76936 0.77524 0.79775 0.79861 0.82974 0.84091 0.84390 0.88663 0.89703 0.90723 0.92536 0.95029 0.96048 0.97148 0.98065 0.98682 1.00491 1.01326 1.03403 1.05017 1.05831 1.07518 1.07975 1.08781 1.10454 1.11705 1.12507 1.12926 1.14290 1.14414 1.15992 1.16599 1.17761 1.18097 1.18892 1.19362 1.20584 1.22595 1.23784 1.23919 1.26144 1.28601 1.28639 1.30293 1.32635 1.33400 1.37659 1.39278 1.43329 1.50023 1.55652 1.74430 1.78953 22.33081 22.36176 22.52381 22.55909 22.59153 22.61153 22.61657 22.63675 22.65631 22.66038 22.66801 22.67601 22.70147 22.72853 22.74763 22.75788 22.83591 31.50914 41.55376 41.57063 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 45 O O N C 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 H H H H -0.424686 -0.272056 -0.489477 0.145199 0.068700 0.410096 0.486798 -0.149434 -0.732788 -0.732764 -0.745410 -0.750496 -0.694573 -0.694831 -0.587238 -0.737045 0.526837 0.214132 -0.231797 -0.490017 0.202221 0.259358 0.211632 0.211680 0.201994 0.259245 0.213976 0.223148 0.223357 0.223981 0.220331 0.220493 0.234369 0.215834 0.206737 0.216042 0.234828 0.206025 0.338987 0.245518 0.335210 0.299681 0.202933 0.222284 0.250985 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 O O N C C C C C C C C C C C C C C C C C -0.089476 -0.272056 -0.189796 0.145199 0.068700 0.410096 0.486798 -0.149434 -0.059577 -0.059844 -0.084930 -0.085691 -0.037633 -0.037935 -0.248251 -0.491527 0.526837 0.214132 -0.028864 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