Gaussian 09 GINC-KIMIK2075 CBGUSER 000223209 EM64L-G09RevD.01 3-Dec-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 214.1552999999999 0 1 AuxInfo=1/0/N:12,7,8,5,10,15,16,17,9,13,11,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:40OONCCC3CCC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s6;s9;s5;s3s11;s1s11;s10s14;s3;s2s16;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s15;s3;s16;s16;s1;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6457.inp" -scrdir="/scratch/" chk=000223209.chk nprocshared=4 mem=3GB #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 000223209 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 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 14 37 17 40 13 16 34 5 6 7 8 12 18 19 9 10 20 21 22 23 24 25 11 26 15 27 13 14 28 29 30 31 32 15 33 17 35 36 38 39 1.3804 0.9873 1.4349 0.9761 1.4893 1.4931 1.0312 1.5554 1.5291 1.5448 1.5399 1.5253 1.1074 1.1075 1.4094 1.3996 1.0944 1.0957 1.0943 1.0957 1.0947 1.0957 1.3944 1.0921 1.3994 1.0902 1.5093 1.4117 1.0956 1.096 1.0974 1.1122 1.1183 1.3969 1.0851 1.538 1.111 1.1119 1.1056 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 13 13 16 5 5 5 6 6 7 4 4 4 12 12 18 4 4 9 4 4 4 20 20 21 4 4 4 23 23 24 6 6 11 6 6 15 9 9 13 5 5 5 28 28 29 3 3 3 11 11 31 1 1 11 10 10 14 3 3 3 17 17 35 2 2 2 16 16 38 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 37 40 16 34 34 6 7 8 7 8 8 12 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 15 27 27 13 14 14 28 29 30 29 30 30 11 31 32 31 32 32 11 15 15 14 33 33 17 35 36 35 36 36 16 38 39 38 39 39 111.7783 110.5631 112.6044 108.6668 109.473 110.6603 108.8027 108.8618 107.5298 112.3525 108.5483 113.7006 108.8795 109.547 109.5782 109.4352 105.3647 119.0729 122.2457 118.6636 111.9523 111.0434 111.4994 107.0693 107.5966 107.4416 110.9971 111.9278 111.4711 106.9988 107.0997 108.1073 121.9354 119.1694 118.895 121.0638 120.6999 118.2362 121.6705 117.5581 120.7713 111.1405 111.7733 111.6417 107.3898 107.5095 107.1473 114.7353 108.7328 106.6285 110.9524 109.1971 106.1666 115.8972 122.0779 122.0241 118.7495 120.2358 121.0147 107.8991 109.1051 113.8394 109.9306 109.9313 106.1052 109.6269 102.8158 109.8146 112.5371 112.0728 109.5719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 40 40 40 16 16 16 34 34 34 13 13 13 34 34 34 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 9 9 6 6 26 26 6 6 27 27 9 9 9 14 14 14 9 9 13 13 1 1 11 11 3 3 3 35 35 35 36 36 36 1 1 2 2 2 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 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 11 15 16 38 39 11 31 32 11 31 32 17 35 36 17 35 36 12 18 19 12 18 19 12 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 11 26 11 26 15 27 15 27 13 14 13 14 14 33 14 33 3 31 32 3 31 32 1 15 1 15 10 33 10 33 2 38 39 2 38 39 2 38 39 177.8343 -2.4896 66.6774 -173.4255 -56.8656 62.6288 -62.2588 -176.3454 -58.825 176.2875 62.2009 171.3224 51.9178 -66.3772 -67.6837 172.9118 54.6168 57.5539 -179.9741 -65.2299 175.4869 -62.0411 52.7031 -66.3863 56.0857 170.8299 46.9438 -134.6161 -71.7643 106.6758 168.8567 -12.7032 -59.2087 -178.823 61.3942 60.6866 -58.9277 -178.7105 -177.5332 62.8525 -56.9303 -54.1603 -173.637 65.1407 -177.0906 63.4327 -57.7896 64.1268 -55.3499 -176.5722 -176.9875 63.0453 -56.9571 60.9263 -59.0409 -179.0433 -54.1424 -174.1095 65.888 179.0832 -1.06 0.5867 -179.5565 -179.1805 0.7477 -0.7343 179.1939 -179.9075 0.0464 0.2353 -179.8108 0.2457 -179.7447 -179.6843 0.3254 -114.7048 9.0085 125.6895 65.3427 -170.9439 -54.263 179.1161 -0.5602 -0.9295 179.3942 -179.2366 0.7537 0.4197 -179.59 -179.0923 67.1446 -56.8867 -60.2126 -173.9758 61.9929 56.2336 -57.5295 178.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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= 11026 NPrTT= 55041 LenC2= 10060 LenP2D= 32444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.36D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00241 0.00268 0.00341 0.00428 0.00461 0.00521 0.00559 0.00655 0.00904 0.01479 0.01586 0.01777 0.01952 0.01971 0.02055 0.02077 0.02095 0.02113 0.02122 0.02167 0.03531 0.04245 0.04622 0.04726 0.04824 0.04864 0.05258 0.05295 0.05386 0.05480 0.05493 0.05514 0.05595 0.05608 0.05841 0.06040 0.06326 0.08783 0.08837 0.10188 0.11724 0.11897 0.12411 0.12517 0.13538 0.13757 0.14767 0.15154 0.15568 0.15931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16049 0.16112 0.16296 0.16495 0.21842 0.22017 0.22124 0.22276 0.22395 0.23108 0.23748 0.24661 0.25016 0.25145 0.25929 0.27336 0.27867 0.28701 0.28894 0.29293 0.30289 0.30629 0.31758 0.31948 0.32382 0.32436 0.32508 0.32925 0.33005 0.33115 0.33240 0.33386 0.34000 0.34126 0.34161 0.34169 0.34178 0.34251 0.34300 0.34322 0.34350 0.34602 0.34845 0.35357 0.41167 0.41299 0.41800 0.42486 0.44604 0.45004 0.45789 0.46686 0.48029 0.50046 0.52431 RFO step: Lambda=-8.36290097D-08. 1 2 3 0.00146543 0.00000104 0.00000000 0.00000064 0.00000001 0.00000001 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 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 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 2.67663 1.86889 2.78324 1.87157 2.80258 2.79103 1.94588 2.96549 2.92352 2.94788 2.92983 2.91701 2.09674 2.09440 2.69039 2.67568 2.08857 2.08878 2.09156 2.08943 2.08974 2.08747 2.66538 2.07457 2.67331 2.06675 2.89292 2.68527 2.08939 2.08822 2.08833 2.09178 2.08995 2.66230 2.07585 2.91237 2.09876 2.10842 2.08660 2.09569 1.93081 1.89848 2.02003 1.91924 1.95115 1.92507 1.88586 1.90816 1.90102 1.96023 1.88154 2.01755 1.87921 1.89653 1.91200 1.90058 1.85077 2.09332 2.14662 2.04321 1.94723 1.93503 1.92606 1.88094 1.88209 1.89046 1.91225 1.94477 1.96131 1.87666 1.87932 1.88645 2.15115 2.08441 2.04762 2.11717 2.10038 2.06563 2.13366 2.05307 2.09626 1.92969 1.95211 1.93951 1.87387 1.88202 1.88378 2.01324 1.89088 1.86606 1.90355 1.91055 1.87470 2.03354 2.13915 2.11048 2.09126 2.09152 2.10040 1.91589 1.88161 1.99712 1.90751 1.89671 1.86292 1.95862 1.81794 1.95165 1.92906 1.91257 1.89121 3.09064 -0.05607 1.10214 -3.09389 -1.05529 1.06125 -1.07741 -3.09308 -1.17018 2.97434 0.95867 2.95084 0.87457 -1.19473 -1.11683 3.09008 1.02078 1.05133 -3.08821 -1.09088 3.12755 -1.01199 0.98534 -1.11231 1.03133 3.02866 0.98199 -2.16879 -1.08497 2.04744 3.11526 -0.03552 -1.04683 3.13975 1.04518 1.04460 -1.05201 3.13661 -3.10728 1.07930 -1.01527 -0.97089 -3.04549 1.11749 -3.11372 1.09487 -1.02534 1.07515 -0.99944 -3.11965 -3.09219 1.10371 -1.00290 1.06480 -1.02249 -3.12910 -0.95213 -3.03942 1.13716 3.13516 -0.00587 0.00222 -3.13882 -3.13501 0.01003 -0.00236 -3.14050 3.12210 0.00194 -0.02004 -3.14020 -0.00169 -3.13972 3.13652 -0.00151 -2.01490 0.11700 2.16350 1.10475 -3.04654 -1.00004 3.13044 -0.00612 0.00980 -3.12676 -3.13017 0.00784 0.00608 -3.13909 3.08010 1.05911 -1.02395 -1.14282 3.11938 1.03631 0.88399 -1.13699 3.06313 -0.00003 0.00001 -0.00005 0.00005 0.00007 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00001 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-0.00004 0.00000 0.00006 -0.00006 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00005 -0.00014 0.00006 -0.00006 0.00007 -0.00004 0.00013 -0.00008 0.00005 -0.00002 -0.00003 -0.00002 -0.00012 -0.00004 -0.00010 0.00023 0.00005 0.00009 -0.00005 0.00006 0.00004 -0.00009 -0.00004 0.00031 -0.00007 -0.00187 -0.00181 -0.00186 0.00001 -0.00013 -0.00015 0.00038 0.00025 0.00022 0.00020 0.00041 0.00046 -0.00015 0.00006 0.00010 0.00089 0.00090 0.00084 0.00075 0.00077 0.00071 0.00088 0.00090 0.00084 0.00091 0.00126 0.00101 0.00137 0.00084 0.00120 -0.00030 -0.00031 -0.00035 -0.00051 -0.00052 -0.00056 -0.00035 -0.00037 -0.00040 0.00031 0.00036 0.00032 0.00046 0.00051 0.00047 0.00038 0.00043 0.00038 -0.00038 -0.00037 -0.00037 -0.00035 -0.00034 -0.00034 -0.00042 -0.00041 -0.00041 0.00009 0.00024 -0.00025 -0.00010 -0.00020 -0.00010 0.00015 0.00025 0.00020 0.00019 0.00005 0.00004 -0.00001 0.00000 -0.00011 -0.00010 -0.00019 -0.00006 0.00002 -0.00018 -0.00005 0.00003 -0.00041 -0.00004 -0.00042 -0.00004 0.00035 0.00034 -0.00005 -0.00006 0.00037 0.00035 0.00044 0.00014 0.00012 0.00021 0.00028 0.00026 0.00035 -0.00016 0.00001 -0.00015 0.00006 0.00018 0.00010 0.00005 0.00009 -0.00006 -0.00010 0.00001 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00009 0.00003 -0.00003 -0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00003 0.00005 0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00008 -0.00015 -0.00006 -0.00009 -0.00012 0.00002 -0.00004 -0.00005 0.00008 0.00011 0.00007 -0.00008 -0.00007 -0.00002 0.00006 0.00004 -0.00017 0.00016 0.00001 -0.00004 0.00012 0.00001 -0.00003 -0.00003 -0.00004 -0.00006 0.00009 -0.00005 -0.00004 0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00014 0.00005 -0.00007 0.00009 -0.00004 0.00011 -0.00007 0.00005 -0.00002 -0.00003 -0.00004 -0.00012 -0.00003 -0.00010 0.00023 0.00005 0.00008 -0.00005 0.00004 0.00004 -0.00007 -0.00004 0.00027 -0.00006 -0.00172 -0.00166 -0.00171 0.00003 -0.00009 -0.00014 0.00033 0.00022 0.00016 0.00016 0.00037 0.00041 -0.00013 0.00008 0.00011 0.00135 0.00131 0.00128 0.00123 0.00119 0.00116 0.00136 0.00132 0.00129 0.00104 0.00129 0.00111 0.00137 0.00096 0.00121 -0.00033 -0.00034 -0.00038 -0.00049 -0.00051 -0.00055 -0.00036 -0.00038 -0.00041 0.00008 0.00012 0.00008 0.00021 0.00026 0.00021 0.00015 0.00020 0.00015 -0.00046 -0.00046 -0.00045 -0.00039 -0.00039 -0.00038 -0.00046 -0.00046 -0.00045 0.00003 0.00016 -0.00022 -0.00008 -0.00013 -0.00002 0.00012 0.00023 0.00019 0.00017 0.00006 0.00004 0.00002 0.00000 -0.00009 -0.00011 -0.00017 -0.00006 0.00004 -0.00014 -0.00003 0.00007 -0.00034 -0.00002 -0.00037 -0.00005 0.00027 0.00029 -0.00007 -0.00005 0.00029 0.00028 0.00035 0.00007 0.00005 0.00012 0.00021 0.00019 0.00026 2.67648 1.86890 2.78309 1.87163 2.80277 2.79112 1.94593 2.96558 2.92346 2.94779 2.92984 2.91697 2.09675 2.09440 2.69034 2.67567 2.08859 2.08880 2.09158 2.08944 2.08976 2.08746 2.66528 2.07460 2.67328 2.06674 2.89285 2.68529 2.08941 2.08823 2.08832 2.09181 2.08992 2.66228 2.07588 2.91242 2.09877 2.10839 2.08657 2.09574 1.93085 1.89841 2.01988 1.91918 1.95106 1.92495 1.88588 1.90813 1.90097 1.96030 1.88166 2.01761 1.87914 1.89646 1.91198 1.90064 1.85081 2.09315 2.14679 2.04322 1.94719 1.93515 1.92607 1.88091 1.88206 1.89042 1.91219 1.94485 1.96126 1.87662 1.87937 1.88646 2.15115 2.08440 2.04764 2.11715 2.10044 2.06559 2.13365 2.05313 2.09621 1.92969 1.95213 1.93952 1.87385 1.88202 1.88375 2.01326 1.89093 1.86592 1.90360 1.91048 1.87480 2.03350 2.13926 2.11041 2.09131 2.09150 2.10037 1.91585 1.88149 1.99709 1.90741 1.89694 1.86297 1.95870 1.81789 1.95169 1.92910 1.91250 1.89117 3.09090 -0.05614 1.10042 -3.09554 -1.05700 1.06128 -1.07749 -3.09323 -1.16985 2.97456 0.95883 2.95101 0.87494 -1.19432 -1.11696 3.09016 1.02090 1.05268 -3.08689 -1.08960 3.12878 -1.01080 0.98650 -1.11096 1.03265 3.02995 0.98303 -2.16749 -1.08385 2.04881 3.11622 -0.03431 -1.04716 3.13941 1.04480 1.04411 -1.05251 3.13606 -3.10764 1.07892 -1.01568 -0.97081 -3.04536 1.11757 -3.11351 1.09512 -1.02513 1.07531 -0.99924 -3.11950 -3.09265 1.10325 -1.00335 1.06441 -1.02288 -3.12948 -0.95259 -3.03987 1.13671 3.13519 -0.00572 0.00201 -3.13890 -3.13514 0.01001 -0.00224 -3.14028 3.12229 0.00211 -0.01997 -3.14016 -0.00167 -3.13972 3.13643 -0.00162 -2.01506 0.11694 2.16355 1.10461 -3.04657 -0.99997 3.13010 -0.00614 0.00943 -3.12681 -3.12990 0.00813 0.00601 -3.13914 3.08039 1.05939 -1.02360 -1.14276 3.11943 1.03644 0.88420 -1.13680 3.06339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.007147 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658605e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 14 37 17 40 13 16 34 5 6 7 8 12 18 19 9 10 20 21 22 23 24 25 11 26 15 27 13 14 28 29 30 31 32 15 33 17 35 36 38 39 1.4164 0.989 1.4728 0.9904 1.4831 1.4769 1.0297 1.5693 1.5471 1.56 1.5504 1.5436 1.1095 1.1083 1.4237 1.4159 1.1052 1.1053 1.1068 1.1057 1.1058 1.1046 1.4105 1.0978 1.4147 1.0937 1.5309 1.421 1.1057 1.105 1.1051 1.1069 1.106 1.4088 1.0985 1.5412 1.1106 1.1157 1.1042 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 17 13 13 16 5 5 5 6 6 7 4 4 4 12 12 18 4 4 9 4 4 4 20 20 21 4 4 4 23 23 24 6 6 11 6 6 15 9 9 13 5 5 5 28 28 29 3 3 3 11 11 31 1 1 11 10 10 14 3 3 3 17 17 35 2 2 2 16 16 38 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 37 40 16 34 34 6 7 8 7 8 8 12 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 15 27 27 13 14 14 28 29 30 29 30 30 11 31 32 31 32 32 11 15 15 14 33 33 17 35 36 35 36 36 16 38 39 38 39 39 110.627 108.775 115.7389 109.9643 111.7924 110.2985 108.0519 109.3297 108.9202 112.3128 107.8045 115.5968 107.671 108.6633 109.5495 108.8954 106.0412 119.9383 122.9925 117.0672 111.5679 110.8691 110.355 107.77 107.8357 108.3152 109.564 111.4269 112.3748 107.5246 107.677 108.0856 123.252 119.4281 117.3199 121.305 120.3428 118.3519 122.2495 117.6325 120.1066 110.5629 111.8475 111.1259 107.3646 107.8318 107.9325 115.3499 108.3397 106.9172 109.0652 109.4663 107.4126 116.5133 122.5644 120.9216 119.8206 119.8351 120.3439 109.7723 107.808 114.4268 109.2923 108.6735 106.7375 112.2207 104.1602 111.8215 110.5271 109.5822 108.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 40 40 40 16 16 16 34 34 34 13 13 13 34 34 34 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 9 9 6 6 26 26 6 6 27 27 9 9 9 14 14 14 9 9 13 13 1 1 11 11 3 3 3 35 35 35 36 36 1 1 2 2 2 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 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 14 14 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 11 15 16 38 39 11 31 32 11 31 32 17 35 36 17 35 36 12 18 19 12 18 19 12 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 11 26 11 26 15 27 15 27 13 14 13 14 14 33 14 33 3 31 32 3 31 32 1 15 1 15 10 33 10 33 2 38 39 2 38 39 2 38 177.0805 -3.2129 63.148 -177.2668 -60.4638 60.8054 -61.731 -177.2205 -67.0463 170.4173 54.9278 169.0709 50.1091 -68.4529 -63.9897 177.0486 58.4866 60.237 -176.9412 -62.5026 179.1953 -57.9829 56.4556 -63.7309 59.0908 173.5294 56.2639 -124.2624 -62.164 117.3098 178.4912 -2.035 -59.9788 179.8946 59.8847 59.8512 -60.2755 179.7146 -178.034 61.8393 -58.1706 -55.6281 -174.4935 64.0275 -178.4033 62.7312 -58.7478 61.6018 -57.2636 -178.7427 -177.1697 63.2376 -57.462 61.0083 -58.5843 -179.284 -54.5531 -174.1458 65.1546 179.6316 -0.3366 0.1273 -179.8409 -179.6229 0.5747 -0.135 -179.9375 178.8832 0.1111 -1.148 -179.9201 -0.0967 -179.8928 179.7095 -0.0865 -115.445 6.7035 123.9597 63.2975 -174.5539 -57.2978 179.361 -0.3508 0.5614 -179.1504 -179.3457 0.4493 0.3484 -179.8566 176.4765 60.6827 -58.668 -65.479 178.7272 59.3765 50.649 -65.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.662036 3.881571 4.723348 0.000000 2.821781 5.000230 1.483063 5.144400 5.416800 3.901800 5.453816 6.455037 2.576297 4.373218 1.530870 5.734052 0.000000 1.416413 5.988609 3.180122 4.397442 5.144037 2.850968 5.104030 5.214862 2.422334 2.442994 1.420983 5.235455 2.558340 0.000000 2.477730 6.831451 4.493299 3.904058 4.866844 2.467296 4.793896 4.330664 2.799408 1.414652 2.461995 4.888815 3.860052 1.408827 0.000000 3.936358 2.502242 1.476947 5.918292 5.607474 4.851085 6.671181 7.136597 3.761249 5.293429 3.100997 5.317750 2.506653 3.794893 4.855855 0.000000 4.897502 1.472830 2.469120 7.373075 6.940188 6.327330 8.182405 8.531755 5.294434 6.663461 4.566269 6.456426 3.830759 5.060647 6.110877 1.541159 0.000000 7.575407 7.880541 7.181751 2.179629 1.109547 3.500529 2.713744 2.742603 4.094144 4.604564 5.462769 2.181758 6.425538 6.202981 5.854713 6.627530 7.925777 0.000000 6.348323 6.454677 5.536975 2.191822 1.108306 2.802805 2.715961 3.497901 2.787288 4.127984 4.077794 2.172361 4.814005 5.067588 5.095169 5.014118 6.352831 1.771737 0.000000 6.301234 8.176553 6.087402 2.218682 2.786200 2.788841 1.105225 3.496173 2.817773 4.059945 4.074907 4.244128 4.853076 5.020088 5.019721 6.167618 7.673514 3.074631 2.505544 0.000000 6.348792 9.265223 6.945807 2.209911 3.511186 2.781780 1.105336 2.775026 3.436828 3.558170 4.552187 4.816838 5.653149 5.044363 4.636203 7.170614 8.705854 3.736169 3.743665 1.785769 0.000000 7.553960 9.340037 7.623641 2.204451 2.767696 3.498792 1.106808 2.737096 4.124868 4.557109 5.474288 4.232255 6.467547 6.180778 5.805654 7.541256 9.020822 2.481494 3.052207 1.787706 1.793232 0.000000 7.667399 9.406927 8.220385 2.185023 2.736831 3.522076 2.751029 1.105679 4.737218 4.016077 5.998531 3.427458 7.313156 6.266035 5.430452 7.922029 9.301708 2.468373 3.724723 3.762270 3.138150 2.509951 0.000000 6.559635 9.430492 7.689244 2.208910 3.522341 2.866790 2.742910 1.105842 4.223625 2.878597 5.250039 4.174592 6.689051 5.222084 4.214661 7.665692 9.095811 3.737416 4.360074 3.781697 2.543647 3.050504 1.783750 0.000000 6.522504 8.412808 7.363669 2.219876 2.848348 2.849482 3.503574 1.104642 4.201005 2.859350 5.221460 2.851147 6.652571 5.190824 4.188603 7.025364 8.320275 3.168831 3.876207 4.388526 3.794712 3.773759 1.784518 1.789289 0.000000 4.559057 5.939424 3.803480 2.762065 2.892359 2.183565 2.965318 4.275296 1.097818 3.422494 2.148468 3.700709 2.749890 3.407953 3.897066 3.822513 5.338520 3.785745 2.235092 2.350613 3.521590 3.860202 4.915749 4.723903 4.705279 0.000000 4.633722 8.029003 6.227498 2.833017 4.005353 2.183002 3.906954 2.524586 3.425779 1.093677 3.935883 4.093119 5.466410 3.422626 2.160284 6.276624 7.597249 4.738892 4.661348 4.578988 3.747896 4.670057 3.607166 2.302012 2.291895 4.345183 0.000000 7.224969 6.014621 6.441124 3.579533 2.191839 4.097862 4.723660 4.134906 4.403075 4.931379 5.410609 1.105660 6.212685 6.046696 5.847898 5.452090 6.430209 2.533890 2.481985 4.865101 5.680755 4.870531 4.247963 5.206429 3.870808 4.240200 5.188757 0.000000 6.992205 7.045825 6.978481 2.946090 2.207582 3.563232 4.347754 2.861602 4.409545 4.030834 5.443369 1.105040 6.594818 5.730975 5.127597 6.209098 7.303102 2.537341 3.105607 4.866022 5.096519 4.507452 3.053295 3.896970 2.292036 4.603890 3.945210 1.781261 0.000000 5.547645 5.421177 5.227608 2.891378 2.198553 2.782898 4.301995 3.524815 3.157217 3.360238 3.972131 1.105099 4.982371 4.378306 4.125411 4.425534 5.550257 3.108404 2.558831 4.491484 5.038764 4.816256 4.094561 4.418194 3.126074 3.400170 3.738499 1.786632 1.787274 0.000000 3.907473 5.139478 2.111357 5.056769 5.152231 4.074872 5.168829 6.501687 2.652350 4.856802 2.162374 5.641989 1.106920 3.457367 4.623021 2.768459 4.092208 6.067805 4.372201 4.395445 5.492627 6.094426 7.237463 6.821586 6.815735 2.363455 5.935480 6.004279 6.600231 5.047932 0.000000 2.743277 5.849950 2.092171 5.830126 6.295797 4.542960 5.967454 7.087655 3.306556 4.859192 2.166827 6.714488 1.105956 2.834965 4.176004 3.418470 4.550382 7.277638 5.719733 5.355340 5.987377 7.011769 7.974813 7.171543 7.347402 3.537934 5.929320 7.254728 7.529735 5.975016 1.783564 0.000000 2.737220 7.440292 5.223212 4.783450 5.787766 3.456904 5.698709 4.938206 3.897895 2.180406 3.457381 5.680676 4.738123 2.180628 1.098495 5.620246 6.731461 6.737642 6.112441 6.019568 5.436188 6.671052 6.040696 4.688032 4.663235 4.995560 2.480550 6.652985 5.764010 4.903891 5.595000 4.930169 0.000000 2.410814 4.076718 1.029714 6.546389 6.716838 5.160154 7.180782 7.661217 4.093228 5.206038 2.829629 6.590343 2.074276 2.978962 4.286284 2.090668 2.732850 7.799184 6.243947 6.727020 7.376114 8.202719 8.604832 7.913387 7.586276 4.498616 6.216468 6.996824 7.349863 5.617580 2.968383 2.351542 4.829553 0.000000 4.704288 2.801446 2.101940 5.646105 5.151093 4.802756 6.262509 6.980939 3.636537 5.523728 3.319709 5.014776 2.673149 4.328666 5.334993 1.110614 2.177072 6.087028 4.397921 5.650376 6.875498 7.045425 7.653831 7.591079 6.980249 3.380681 6.509500 5.021476 6.013874 4.294415 2.470804 3.665521 6.224502 2.981055 0.000000 3.746336 2.679087 2.188404 5.326191 5.017723 4.260299 6.294119 6.397850 3.433100 4.575428 2.929444 4.521123 2.913508 3.400816 4.212600 1.115728 2.172812 6.068720 4.614242 5.962527 6.805823 7.149721 7.206842 6.959007 6.160197 3.694827 5.474956 4.730337 5.316479 3.537028 3.308912 3.888664 4.937826 2.513166 1.786625 0.000000 0.988976 6.651385 3.945452 6.265716 7.054802 4.731163 6.984927 6.857463 4.411142 3.941478 3.252718 6.963825 3.807608 1.992801 2.537333 4.766008 5.613192 8.115620 7.029820 6.947304 6.778347 8.063358 7.951301 6.713969 6.689836 5.360652 4.641601 7.756952 7.335601 6.014058 4.886649 3.675244 2.373700 3.224408 5.593475 4.457207 0.000000 4.596565 2.045515 2.736533 7.840532 7.550092 6.664799 8.727989 8.891395 5.724980 6.773297 4.818855 6.982812 4.181345 5.010098 6.031776 2.188106 1.104182 8.581952 7.071932 8.298322 9.159800 9.621857 9.736393 9.379203 8.599409 5.955122 7.666918 7.054834 7.729046 5.988484 4.685004 4.754502 6.489791 2.568594 3.099002 2.547847 5.172622 0.000000 5.445394 2.147878 2.707989 8.034995 7.598039 7.009957 8.684466 9.292163 5.841384 7.441229 5.076948 7.263141 4.045045 5.700463 6.871951 2.179610 1.108992 8.549153 6.891461 8.058314 9.199975 9.517297 10.038013 9.838064 9.174299 5.750364 8.427639 7.194222 8.176022 6.421103 4.150863 4.618611 7.529237 3.081669 2.504415 3.092603 6.218629 1.794558 0.000000 6.513612 0.990393 4.066891 7.503013 6.664278 6.813507 8.367582 8.636355 5.919562 7.376384 5.642869 6.010923 5.117286 6.334659 7.169116 2.709995 2.022144 7.486255 6.050254 7.871351 9.101160 9.016109 9.219770 9.399214 8.386034 5.726540 8.212289 5.643812 6.877869 5.311961 5.044553 6.030370 7.881556 4.568982 2.596120 2.970470 7.233490 2.877802 2.417480 0.000000 0.5967634 0.2587843 0.2126693 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= 211 211 212 212 212 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 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= 11026 NPrTT= 55041 LenC2= 9994 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.062115948474 -751.171861589891 -0.109745641417 -751.434216013995 -0.262354424104 -751.443689630648 -0.009473616653 -751.458817957593 -0.015128326944 -751.460167355057 -0.001349397464 -751.460207413165 -0.000040058108 -751.460214695602 -0.000007282438 -751.460371599733 -0.000156904131 -751.460371721172 -0.000000121439 -751.460372041943 -0.000000320770 -751.460372238866 -0.000000196923 -751.460372256378 -0.000000017512 -751.460372256618 -0.000000000239 -751.460372256709 -0.000000000092 -751.460372256742 -0.000000000033 -751.460372257 16 7.482516131947e+02 -4.266577253597e+03 1.509008798850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.98048807e-01 4.00692846e-01 -1.76573186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019393209 0.017614956 0.004670318 0.001345329 -0.016330064 0.024051307 -0.006584787 -0.009381739 -0.000393073 -0.004104200 -0.003082773 -0.003134204 -0.000009561 -0.002060301 -0.004627530 -0.006156638 -0.008772425 -0.001239060 -0.002412037 0.001127139 -0.002381894 0.000331984 -0.000183982 0.001822285 -0.002410909 -0.001669273 -0.000995704 -0.008248393 0.002458554 0.004856401 0.000408011 -0.002073985 -0.005100804 0.002875311 -0.002574268 0.004347941 0.010847737 0.011532951 -0.010328186 -0.004168323 -0.004667135 -0.001214036 0.000425458 -0.001287908 -0.001575557 0.008309424 0.012466669 -0.003874703 -0.003477165 0.002433015 -0.000504759 -0.001744539 0.000453880 -0.000656470 0.000061393 -0.000022665 -0.000104410 0.006302986 -0.000902075 -0.003771906 -0.002499528 0.006320531 0.000089642 -0.005496237 -0.006589931 -0.001191485 -0.003070936 -0.005216858 -0.003249487 -0.003334131 0.005969489 -0.000993137 0.001014589 0.000761672 0.005916192 0.002242639 -0.001091303 -0.002051374 -0.001876988 -0.000853551 0.001107080 0.002533079 -0.006141513 0.000301969 -0.004214388 -0.000798781 0.004161134 0.003617759 0.003126706 0.000393561 -0.000934237 0.001222928 0.004449152 -0.000950201 -0.005216168 0.003259865 -0.001019606 0.006953326 0.005162372 0.001905696 0.002106951 -0.000929681 0.002401662 0.001828993 -0.001204457 0.000307774 -0.000489824 0.002602709 0.000157873 0.000578959 0.000149484 -0.000818945 0.004332137 -0.005022616 -0.000375848 0.006655855 -0.005155467 -0.000574316 -0.008538189 -0.007641416 0.024051307 0.005442192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.468392277333 -751.468408969605 -0.000016692272 -751.468726552634 -0.000317583029 -751.468727018500 -0.000000465867 -751.468727072696 -0.000000054196 -751.468727211246 -0.000000138550 -751.468727226203 -0.000000014958 -751.468727226595 -0.000000000392 -751.468727226649 -0.000000000055 -751.468727226690 -0.000000000041 -751.468727227 10 7.475881440693e+02 -4.231257328250e+03 1.491747183941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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37 H 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13229 0.85947 0.94474 0.90351 1.15783 1.08684 1.21165 0.42216 0.31701 0.42111 1.13238 0.85949 0.94833 0.90536 1.34837 0.95700 1.12501 0.55107 0.20658 0.40982 1.15936 0.83102 0.83440 0.74575 1.09676 0.92219 1.02436 0.38166 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0.73416 0.61683 0.90075 0.82372 0.90693 0.11705 0.11327 0.16352 1.17444 0.81420 0.74487 0.60692 0.91286 0.77055 0.88999 0.12742 0.12038 0.16460 0.51403 0.29154 0.51678 0.28811 0.51312 0.27067 0.51054 0.26717 0.51099 0.28226 0.51135 0.27096 0.51150 0.27390 0.51260 0.26404 0.51739 0.25151 0.51857 0.23287 0.51102 0.27717 0.51242 0.27098 0.50955 0.25523 0.51592 0.27107 0.51224 0.25035 0.51370 0.27193 0.50111 0.21336 0.51561 0.29497 0.51126 0.27511 0.48359 0.15852 0.51694 0.27556 0.51342 0.28033 0.49183 0.17657 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 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 -0.456618 -0.443410 -0.286227 0.159297 -0.362822 0.508311 -0.714755 -0.780061 -0.587574 -0.410091 0.337335 -0.717302 -0.576155 0.144055 -0.413260 -0.364849 -0.326230 0.194438 0.195109 0.216211 0.222284 0.206755 0.217694 0.214592 0.223359 0.231103 0.248560 0.211803 0.216597 0.235217 0.213009 0.237409 0.214371 0.285531 0.189421 0.213639 0.357896 0.207505 0.206245 0.331606 0.00000 -1.07020875e+00 3.34824714e-01 -1.95009649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7202 0.8510 -0.4957 2.8930 -113.3358 -93.0279 -109.1427 1.0793 -7.4061 13.1849 -8.1670 12.1409 -3.9739 1.0793 -7.4061 13.1849 -52.9355 49.6547 -32.8068 15.9781 9.5280 -33.9914 -22.6018 35.5874 14.0894 22.9224 -4861.1718 -1555.1027 -889.1437 -144.8622 -461.9120 -240.4181 122.0947 -398.5924 80.4439 -1024.6122 -1046.9294 -419.3457 136.3138 -118.8162 5.7968 0 -751.4687272 8.928E-9 2.297E-5 -6.0719354,9.0264426,-2.9545071,0.802467,-5.5062778,9.8026859 C01 [X(C14H23N1O2)] -1.0702087 0.3348247 -0.1950096 @ 0.000003855 -0.000039322 -0.000028756 0.000045330 0.000075026 0.000032303 0.000083801 0.000000016 0.000014601 0.000013375 0.000001269 -0.000023774 0.000015284 -0.000007979 0.000023476 -0.000002799 -0.000010701 -0.000018110 0.000001903 0.000019673 0.000000535 0.000003392 0.000003825 0.000042286 -0.000007788 0.000025031 0.000025941 0.000014886 0.000028869 0.000004313 -0.000017595 -0.000032043 -0.000018287 -0.000012729 0.000004586 0.000007986 -0.000082700 0.000009727 -0.000069226 0.000011019 0.000054524 0.000013347 -0.000000486 -0.000049300 -0.000037745 -0.000055205 -0.000041233 0.000041939 -0.000008302 -0.000034186 0.000015134 -0.000005671 0.000009131 0.000003201 0.000006131 0.000008945 0.000005220 0.000010469 -0.000003453 0.000008730 -0.000004347 -0.000004030 -0.000005667 -0.000003733 -0.000004314 0.000005642 0.000001252 0.000005714 -0.000008709 -0.000012344 0.000011405 0.000000506 0.000013173 0.000008992 -0.000001731 0.000006404 -0.000016144 -0.000005891 0.000008286 0.000005964 0.000008927 -0.000007856 -0.000002998 0.000005897 -0.000006579 0.000013230 0.000013365 -0.000004469 0.000001728 -0.000001933 -0.000000953 -0.000025628 0.000001069 0.000004277 -0.000012696 0.000027836 0.000000899 0.000016271 -0.000000112 0.000002223 0.000010638 0.000003377 0.000008951 0.000000001 -0.000012035 -0.000001639 0.000009684 -0.000023253 -0.000003889 0.000007012 0.000001306 0.000000717 -0.000019794 -0.000003736 0.000018940 -0.000000963 -0.000009715 -0.000035482 -0.000026475 -0.000038258 214.1552999999999 AuxInfo=1/0/N:12,7,8,5,10,15,16,17,9,13,11,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:40OONCCC3CCC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s6;s9;s5;s3s11;s1s11;s10s14;s3;s2s16;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s15;s3;s16;s16;s1;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000223209 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:12,7,8,5,10,15,16,17,9,13,11,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:40OONCCC3CCC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s6;s9;s5;s3s11;s1s11;s10s14;s3;s2s16;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s15;s3;s16;s16;s1;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7068.inp" -scrdir="/scratch/" chk=000223209-Freq.chk nprocshared=4 mem=3GB #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 000223209 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 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000060 0.079027 0.027260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.891213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.4532753865 216 500 216 65 65 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 0 214.1552999999999 AuxInfo=1/0/N:12,7,8,5,10,15,16,17,9,13,11,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:40OONCCC3CCC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s6;s9;s5;s3s11;s1s11;s10s14;s3;s2s16;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s15;s3;s16;s16;s1;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006824 0.000000 3.024246 3.784447 0.000000 5.812182 7.668291 6.103533 0.000000 6.499822 6.979309 6.135967 1.569270 0.000000 4.266447 6.819605 4.845341 1.547061 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5.474289 4.232254 6.467547 6.180777 5.805654 7.541256 9.020822 2.481494 3.052206 1.787706 1.793232 0.000000 7.667399 9.406927 8.220384 2.185023 2.736831 3.522077 2.751029 1.105679 4.737217 4.016076 5.998531 3.427457 7.313155 6.266034 5.430452 7.922030 9.301707 2.468373 3.724723 3.762269 3.138151 2.509951 0.000000 6.559634 9.430492 7.689243 2.208910 3.522341 2.866790 2.742911 1.105841 4.223624 2.878596 5.250039 4.174592 6.689050 5.222084 4.214660 7.665692 9.095811 3.737416 4.360074 3.781697 2.543647 3.050505 1.783750 0.000000 6.522504 8.412809 7.363669 2.219876 2.848348 2.849483 3.503575 1.104642 4.201005 2.859350 5.221461 2.851146 6.652571 5.190824 4.188603 7.025365 8.320276 3.168830 3.876207 4.388525 3.794713 3.773759 1.784517 1.789289 0.000000 4.559057 5.939424 3.803481 2.762064 2.892359 2.183565 2.965317 4.275296 1.097818 3.422494 2.148469 3.700708 2.749891 3.407953 3.897065 3.822514 5.338521 3.785744 2.235092 2.350613 3.521590 3.860201 4.915748 4.723902 4.705279 0.000000 4.633723 8.029003 6.227498 2.833017 4.005353 2.183002 3.906954 2.524586 3.425779 1.093676 3.935883 4.093119 5.466409 3.422625 2.160284 6.276625 7.597250 4.738892 4.661349 4.578988 3.747897 4.670057 3.607166 2.302012 2.291896 4.345183 0.000000 7.224969 6.014621 6.441123 3.579532 2.191839 4.097862 4.723660 4.134907 4.403075 4.931379 5.410609 1.105660 6.212685 6.046695 5.847897 5.452090 6.430208 2.533890 2.481985 4.865101 5.680756 4.870531 4.247963 5.206429 3.870808 4.240199 5.188758 0.000000 6.992206 7.045825 6.978481 2.946089 2.207582 3.563232 4.347754 2.861602 4.409545 4.030834 5.443369 1.105039 6.594818 5.730975 5.127597 6.209099 7.303102 2.537341 3.105607 4.866022 5.096519 4.507451 3.053294 3.896970 2.292036 4.603889 3.945210 1.781261 0.000000 5.547646 5.421178 5.227608 2.891377 2.198553 2.782898 4.301995 3.524815 3.157217 3.360238 3.972131 1.105098 4.982371 4.378306 4.125411 4.425535 5.550257 3.108403 2.558832 4.491484 5.038764 4.816255 4.094560 4.418193 3.126074 3.400170 3.738499 1.786631 1.787274 0.000000 3.907473 5.139478 2.111357 5.056769 5.152231 4.074872 5.168829 6.501687 2.652350 4.856802 2.162375 5.641989 1.106920 3.457368 4.623020 2.768460 4.092208 6.067806 4.372201 4.395445 5.492628 6.094426 7.237463 6.821586 6.815736 2.363456 5.935480 6.004279 6.600232 5.047932 0.000000 2.743277 5.849950 2.092171 5.830126 6.295797 4.542960 5.967454 7.087655 3.306556 4.859193 2.166828 6.714489 1.105956 2.834966 4.176004 3.418470 4.550382 7.277638 5.719734 5.355340 5.987378 7.011770 7.974813 7.171542 7.347402 3.537934 5.929321 7.254727 7.529735 5.975016 1.783563 0.000000 2.737220 7.440291 5.223212 4.783449 5.787766 3.456904 5.698709 4.938206 3.897894 2.180405 3.457380 5.680676 4.738122 2.180627 1.098495 5.620246 6.731461 6.737641 6.112441 6.019567 5.436189 6.671052 6.040695 4.688031 4.663235 4.995560 2.480550 6.652985 5.764010 4.903891 5.594999 4.930169 0.000000 2.410814 4.076718 1.029715 6.546389 6.716838 5.160153 7.180782 7.661217 4.093228 5.206038 2.829629 6.590343 2.074276 2.978962 4.286284 2.090667 2.732850 7.799184 6.243948 6.727020 7.376115 8.202719 8.604832 7.913386 7.586276 4.498616 6.216468 6.996823 7.349863 5.617580 2.968384 2.351542 4.829552 0.000000 4.704289 2.801446 2.101940 5.646104 5.151093 4.802756 6.262509 6.980939 3.636537 5.523729 3.319710 5.014776 2.673150 4.328666 5.334993 1.110615 2.177072 6.087028 4.397921 5.650376 6.875498 7.045425 7.653830 7.591078 6.980250 3.380681 6.509501 5.021476 6.013874 4.294416 2.470804 3.665521 6.224502 2.981056 0.000000 3.746336 2.679088 2.188404 5.326191 5.017723 4.260299 6.294119 6.397850 3.433100 4.575428 2.929444 4.521123 2.913508 3.400816 4.212600 1.115728 2.172812 6.068719 4.614242 5.962527 6.805823 7.149721 7.206841 6.959007 6.160197 3.694827 5.474957 4.730337 5.316479 3.537028 3.308912 3.888664 4.937825 2.513165 1.786625 0.000000 0.988976 6.651385 3.945452 6.265716 7.054801 4.731163 6.984927 6.857463 4.411142 3.941478 3.252717 6.963825 3.807607 1.992801 2.537333 4.766008 5.613192 8.115620 7.029820 6.947303 6.778348 8.063358 7.951301 6.713968 6.689836 5.360652 4.641601 7.756951 7.335601 6.014058 4.886648 3.675243 2.373700 3.224407 5.593475 4.457207 0.000000 4.596564 2.045515 2.736532 7.840531 7.550092 6.664799 8.727989 8.891395 5.724980 6.773297 4.818854 6.982812 4.181345 5.010098 6.031776 2.188105 1.104183 8.581952 7.071933 8.298322 9.159800 9.621857 9.736393 9.379202 8.599409 5.955122 7.666918 7.054833 7.729046 5.988484 4.685004 4.754502 6.489791 2.568594 3.099002 2.547847 5.172622 0.000000 5.445394 2.147878 2.707988 8.034995 7.598040 7.009957 8.684466 9.292164 5.841384 7.441229 5.076948 7.263142 4.045046 5.700463 6.871951 2.179609 1.108992 8.549153 6.891462 8.058314 9.199975 9.517297 10.038013 9.838063 9.174299 5.750364 8.427639 7.194222 8.176022 6.421103 4.150864 4.618611 7.529237 3.081669 2.504415 3.092604 6.218629 1.794558 0.000000 6.513612 0.990393 4.066891 7.503012 6.664278 6.813507 8.367582 8.636355 5.919562 7.376384 5.642869 6.010923 5.117286 6.334659 7.169115 2.709995 2.022145 7.486255 6.050254 7.871351 9.101160 9.016109 9.219770 9.399213 8.386034 5.726540 8.212289 5.643811 6.877869 5.311961 5.044553 6.030370 7.881555 4.568982 2.596120 2.970470 7.233489 2.877803 2.417481 0.000000 C14H23NO2 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 0 214.1552999999999 AuxInfo=1/0/N:12,7,8,5,10,15,16,17,9,13,11,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:40OONCCC3CCC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s6;s6;s9;s5;s3s11;s1s11;s10s14;s3;s2s16;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s15;s3;s16;s16;s1;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5967634 0.2587842 0.2126693 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= 11026 NPrTT= 55041 LenC2= 9994 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.089965283857 -751.192593216492 -0.102627932635 -751.443444813932 -0.250851597440 -751.453959719002 -0.010514905071 -751.467363743123 -0.013404024121 -751.468797447258 -0.001433704135 -751.468841888973 -0.000044441715 -751.468848926915 -0.000007037942 -751.468682544955 0.000166381961 -751.468682775488 -0.000000230533 -751.468682980315 -0.000000204827 -751.468683223710 -0.000000243395 -751.468683238340 -0.000000014631 -751.468683238525 -0.000000000185 -751.468683238581 -0.000000000056 -751.468683238605 -0.000000000024 -751.468683239 16 7.475883913019e+02 -4.231257980146e+03 1.491747630219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755433. 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= 23436 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= 9.82D-15 1.00D-09 XBig12= 2.77D+02 7.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 7.92D+01 1.71D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 1.66D-01 2.64D-02. 120 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 6.04D-05 5.99D-04. 56 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 4.19D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.64D-13 4.13D-08. 1 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 2.15D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.800 -15.994 159.595 4.601 14.318 141.856 316.565 -44.198 266.869 19.374 47.570 260.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2849.200S Sun Dec 3 18:54:43 2017 -18.79799 -18.75013 -13.97226 -9.96548 -9.93154 -9.91895 -9.91693 -9.91043 -9.90928 -9.90813 -9.90676 -9.90403 -9.90129 -9.89049 -9.88185 -9.88124 -9.87634 -0.97232 -0.91508 -0.81580 -0.77991 -0.73955 -0.69371 -0.66808 -0.65703 -0.64945 -0.61643 -0.58972 -0.56935 -0.55897 -0.54574 -0.52950 -0.49425 -0.48047 -0.44135 -0.43661 -0.42823 -0.41855 -0.40008 -0.39841 -0.39582 -0.37914 -0.37304 -0.36935 -0.36831 -0.35646 -0.34831 -0.33973 -0.33486 -0.33101 -0.32687 -0.32239 -0.31293 -0.30993 -0.30243 -0.29766 -0.29210 -0.27812 -0.27304 -0.26742 -0.26456 -0.22344 -0.20970 -0.19368 -0.16271 -0.03818 -0.02671 0.02527 0.04338 0.07054 0.08255 0.09203 0.09606 0.10066 0.10585 0.10863 0.12297 0.12639 0.12794 0.13483 0.13990 0.14445 0.14872 0.15541 0.15706 0.16024 0.16799 0.17182 0.17261 0.17968 0.18118 0.18584 0.18972 0.19605 0.20095 0.21167 0.21306 0.21726 0.22504 0.22929 0.23420 0.23951 0.24587 0.25413 0.25678 0.26714 0.27106 0.29221 0.29778 0.30421 0.31083 0.31335 0.32174 0.33217 0.33268 0.34573 0.34972 0.35887 0.36424 0.37136 0.37488 0.37626 0.38913 0.39482 0.40424 0.41093 0.41735 0.43035 0.43319 0.43887 0.45076 0.45350 0.46203 0.47473 0.47872 0.48549 0.50767 0.50939 0.52930 0.55788 0.57577 0.58355 0.58886 0.61644 0.62047 0.62543 0.65468 0.66242 0.67543 0.68341 0.70477 0.72383 0.72912 0.76393 0.77715 0.80722 0.82378 0.83985 0.85314 0.87463 0.89013 0.91529 0.92462 0.93776 0.95570 0.96190 0.97342 0.98116 0.99731 1.01097 1.02671 1.03556 1.03967 1.06164 1.06998 1.07976 1.09386 1.10593 1.11043 1.13121 1.14169 1.15259 1.16441 1.17283 1.18198 1.19209 1.20826 1.22540 1.25126 1.26342 1.29708 1.34035 1.36216 1.38519 1.46412 1.50633 1.51813 1.63417 1.73567 22.32589 22.50509 22.53668 22.57359 22.60553 22.62049 22.62256 22.63978 22.64844 22.66668 22.68719 22.72057 22.74012 22.81149 31.51788 41.48240 41.51923 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 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 -0.456650 -0.443430 -0.286326 0.159262 -0.362939 0.508394 -0.714622 -0.780140 -0.587635 -0.409964 0.337352 -0.717269 -0.576112 0.144260 -0.413558 -0.364729 -0.326188 0.194456 0.195129 0.216181 0.222270 0.206723 0.217721 0.214618 0.223384 0.231058 0.248566 0.211806 0.216594 0.235211 0.213023 0.237393 0.214414 0.285542 0.189396 0.213613 0.357884 0.207477 0.206236 0.331601 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 O O N C C C C C C C C C C C C C C -0.098766 -0.111829 -0.000785 0.159262 0.026646 0.508394 -0.069448 -0.124417 -0.356577 -0.161398 0.337352 -0.053658 -0.125696 0.144260 -0.199144 0.038280 0.087524 0.00000 -1.03918198e+00 -4.63320174e-01 -2.55520230e-02 1.95800399e+02 -1.59936145e+01 1.59594798e+02 4.60149125e+00 1.43183121e+01 1.41856254e+02 -8.5581 0.0003 0.0008 0.0008 3.6184 7.4956 21.5696 28.0358 43.1295 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 21.2568 27.7543 43.0244 67.5574 73.6414 110.5584 114.4054 138.5116 163.0723 182.2946 215.2071 216.6194 233.8872 244.6077 269.0558 297.2951 310.0063 318.8502 325.1430 343.5065 349.2030 372.3005 391.8347 416.9739 423.6518 465.9451 478.5323 490.0657 501.7682 576.2562 640.9441 667.1400 707.5696 738.6794 763.7987 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