Gaussian 09 GINC-KIMIK2077 CBGUSER 000282129 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.1629999999998 0 1 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10373.inp" -scrdir="/scratch/" chk=000282129.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 000282129 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 9 12 10 12 11 13 14 17 17 8 8 23 10 11 24 13 25 14 26 15 16 27 28 29 30 31 32 33 34 35 36 18 19 20 21 37 22 38 23 39 23 40 1.434 1.4609 1.4344 1.4552 1.4538 1.4504 1.4615 1.3775 1.2071 1.2189 1.2192 1.4878 1.5554 1.5476 1.1053 1.5354 1.1052 1.5268 1.1144 1.512 1.5138 1.1046 1.1018 1.1102 1.1083 1.0962 1.1001 1.0987 1.0973 1.1021 1.096 1.4921 1.4036 1.402 1.3957 1.0959 1.3961 1.0953 1.4019 1.0963 1.4017 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 14 6 6 7 1 1 1 10 10 11 2 2 2 9 9 13 3 3 3 9 9 14 1 1 1 2 2 15 3 3 3 10 10 27 4 4 4 11 11 29 12 12 12 31 31 32 12 12 12 34 34 35 4 4 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 8 8 21 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 12 13 17 7 23 23 10 11 24 11 24 24 9 13 25 13 25 25 9 14 26 14 26 26 2 15 16 15 16 16 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 18 18 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 110.2775 110.1174 110.2922 117.9226 125.1555 117.4436 117.4009 104.9788 112.4098 104.6739 105.5321 115.953 113.1593 105.0084 111.3464 104.5559 105.5692 115.9239 114.1484 107.0951 105.927 106.4095 114.6872 111.2358 110.927 104.0021 107.6006 110.2806 107.4416 110.4178 116.3335 108.0585 104.8442 106.8646 112.9122 113.1641 110.4387 106.029 110.8214 103.8252 111.703 113.1848 110.8833 111.9636 110.867 110.8157 107.4261 108.3969 107.1803 111.1864 111.4151 111.6273 106.9247 108.0016 107.4654 122.3926 109.7957 127.8079 117.7924 121.3157 120.8912 119.7359 119.7654 120.4985 119.7113 119.8166 120.4721 118.9431 120.9768 120.08 118.9894 120.9804 120.0302 119.1513 119.1199 121.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 17 17 17 14 14 6 6 7 7 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 2 2 2 9 9 9 25 25 25 3 3 3 9 9 9 26 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 4 4 5 5 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 17 17 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 24 2 15 16 9 13 25 1 15 16 9 14 26 10 27 28 11 29 30 5 18 21 22 21 22 2 13 25 2 13 25 2 13 25 3 14 26 3 14 26 3 14 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 8 22 8 22 8 21 8 21 13.0965 -101.1191 135.6687 -22.6247 -136.4025 95.7644 -15.9987 97.7752 -138.4948 23.7924 137.6837 -94.5024 19.3931 142.2251 -99.6595 -17.6413 -138.308 104.4441 -117.916 3.476 122.5761 -2.642 178.0147 -0.0647 179.9128 179.8991 -0.1234 1.7102 -116.0594 116.5218 120.6543 2.8847 -124.5341 -113.2418 128.9886 1.5698 100.6528 -16.5633 -143.4599 -13.2246 -130.4407 102.6626 -141.0255 101.7584 -25.1383 -104.937 10.5531 136.9376 8.486 123.9762 -109.6394 136.9682 -107.5417 18.8428 122.389 1.5654 -124.4378 -119.7311 119.4453 -6.5579 7.3236 -113.4999 120.4969 -79.1815 40.773 159.6619 169.3653 -70.6802 48.2087 45.0656 165.0201 -76.091 -178.6157 -59.4467 60.7057 -64.235 54.934 175.0864 58.5241 177.6931 -62.1545 -170.3717 9.9293 10.3302 -169.3688 -179.8683 -0.0405 -0.1679 179.6599 179.7997 -0.2211 0.11 -179.9108 0.0854 -179.9758 -179.7411 0.1976 0.0283 -179.9719 -179.9507 0.049 -179.9697 0.0535 0.091 -179.8858 179.9124 -0.1108 -0.0874 179.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 237 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 11740 LenP2D= 37098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.73D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00175 0.00377 0.00463 0.00534 0.00576 0.00642 0.00854 0.01371 0.01609 0.01720 0.02051 0.02075 0.02092 0.02096 0.02103 0.02114 0.02116 0.02377 0.02665 0.03813 0.04080 0.04282 0.04873 0.04959 0.05344 0.05512 0.05675 0.05761 0.05828 0.05854 0.05877 0.05966 0.06031 0.06125 0.06294 0.07686 0.08218 0.08941 0.09416 0.09509 0.10328 0.10995 0.11097 0.11573 0.13867 0.14112 0.14867 0.15672 0.15905 0.15957 0.16000 0.16001 0.16005 0.16016 0.16025 0.16027 0.16203 0.18335 0.20005 0.21514 0.22010 0.22668 0.23450 0.24064 0.24462 0.24678 0.24999 0.25009 0.25026 0.25512 0.26046 0.26553 0.28758 0.29191 0.30898 0.31761 0.32068 0.32171 0.32552 0.32658 0.33095 0.33120 0.33174 0.33236 0.33383 0.33539 0.33707 0.33802 0.33844 0.34007 0.34057 0.34104 0.34133 0.34138 0.34160 0.34262 0.34352 0.35448 0.35773 0.36867 0.38264 0.38466 0.40919 0.41465 0.41872 0.45207 0.45405 0.45671 0.46781 0.52684 0.77412 0.95805 1.00631 RFO step: Lambda=-1.24929904D-07. 1 2 3 0.00207558 0.00000233 0.00000000 0.00000135 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.77248 2.82372 2.77382 2.80923 2.79920 2.79598 2.81647 2.63444 2.36944 2.43822 2.43893 2.81262 2.97082 2.93693 2.08229 2.92615 2.08268 2.87937 2.10341 2.88444 2.90138 2.07901 2.09882 2.08555 2.08165 2.08457 2.08154 2.08488 2.08622 2.08445 2.08680 2.82813 2.68185 2.68170 2.65770 2.06792 2.65941 2.06461 2.66891 2.06501 2.66853 2.06510 1.91707 1.90637 1.82896 2.01760 2.16803 2.05772 2.05744 1.84025 1.98894 1.87019 1.81883 1.99318 1.95237 1.84073 1.99985 1.85355 1.82518 1.98662 1.95822 1.83907 1.86973 1.90772 2.02978 1.89746 1.91599 1.82422 1.88579 1.93032 1.88596 1.93915 1.99006 1.85770 1.88331 1.91036 1.96149 1.92680 1.92213 1.84397 1.90553 1.90856 1.93450 1.95037 1.91904 1.92065 1.91718 1.92044 1.90350 1.89845 1.90335 1.91368 1.93548 1.91628 1.90330 1.89407 1.90047 2.15083 1.95448 2.17786 2.05434 2.13091 2.09792 2.09956 2.07022 2.11340 2.09617 2.08211 2.10490 2.06672 2.12935 2.08711 2.06948 2.12855 2.08516 2.07406 2.07261 2.13651 0.17388 -1.80998 2.30366 -0.36415 -2.36968 1.72414 -0.31751 1.67981 -2.43146 0.42160 2.42700 -1.66075 0.67208 2.84393 -1.36425 -0.62828 -2.73728 1.45416 3.03521 -1.16670 0.93359 0.00746 -3.14077 0.00151 -3.13916 -3.14068 0.00184 0.08638 -2.02886 2.11125 2.18598 0.07074 -2.07234 -1.96195 2.20600 0.06292 1.54693 -0.52057 -2.69294 -0.44964 -2.51714 1.59367 -2.61152 1.60417 -0.56821 -1.67365 0.38439 2.53784 0.33274 2.39079 -1.73895 2.49417 -1.73096 0.42248 2.83934 0.77734 -1.36979 -1.39316 2.82802 0.68089 0.76969 -1.29231 2.84374 -1.10885 0.98705 3.08262 -3.07333 -0.97743 1.11814 1.04473 3.14062 -1.04698 -3.09777 -0.99497 1.10600 -1.08007 1.02273 3.12370 1.05617 -3.12422 -1.02325 3.13631 -0.00996 -0.01204 3.12488 3.13616 -0.00451 -0.00085 -3.14152 -3.13553 0.00535 0.00128 -3.14103 -0.00054 -3.14107 3.14011 -0.00042 -0.00030 3.14069 -3.14117 -0.00018 -3.13908 0.00156 0.00148 -3.14107 3.13950 -0.00114 -0.00151 3.14104 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00078 0.00086 -0.00024 -0.00025 -0.00028 -0.00185 -0.00180 -0.00183 0.00083 0.00076 -0.00008 -0.00007 -0.00007 -0.00006 0.00109 0.00099 0.00105 0.00100 0.00090 0.00096 0.00100 0.00090 0.00096 -0.00114 -0.00079 -0.00105 -0.00107 -0.00073 -0.00098 -0.00104 -0.00070 -0.00095 -0.00048 -0.00043 -0.00038 -0.00042 -0.00037 -0.00032 -0.00044 -0.00040 -0.00034 -0.00002 -0.00003 -0.00020 -0.00035 -0.00036 -0.00053 -0.00014 -0.00015 -0.00032 0.00001 0.00006 0.00002 -0.00004 0.00002 -0.00003 0.00009 0.00014 0.00010 -0.00003 -0.00003 0.00000 -0.00006 -0.00006 -0.00003 -0.00017 -0.00017 -0.00014 -0.00066 -0.00075 -0.00073 -0.00082 0.00008 0.00015 0.00017 0.00024 0.00000 0.00004 -0.00009 -0.00006 -0.00012 -0.00001 -0.00019 -0.00008 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 0.00000 -0.00010 -0.00011 0.00007 0.00008 0.00004 0.00006 0.00011 0.00007 -0.00011 0.00003 -0.00004 -0.00005 0.00017 0.00011 0.00007 0.00000 0.00000 -0.00013 -0.00008 -0.00020 0.00001 0.00019 -0.00002 -0.00021 0.00003 -0.00007 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00020 0.00038 -0.00005 0.00001 0.00004 0.00001 -0.00017 0.00011 -0.00013 0.00005 0.00012 0.00001 0.00014 -0.00010 -0.00003 0.00005 -0.00005 -0.00014 -0.00029 0.00016 0.00012 -0.00001 0.00015 0.00006 0.00011 -0.00005 -0.00016 0.00006 -0.00001 -0.00007 0.00006 -0.00010 0.00010 -0.00002 0.00003 -0.00018 -0.00002 -0.00004 0.00004 0.00007 0.00012 0.00012 0.00001 -0.00009 0.00002 -0.00002 -0.00004 0.00002 -0.00003 -0.00009 0.00009 0.00002 -0.00001 0.00007 -0.00008 0.00001 0.00015 -0.00013 -0.00003 -0.00001 -0.00006 0.00007 0.00004 -0.00004 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00007 -0.00004 0.00001 0.00001 -0.00002 -0.00154 -0.00130 -0.00142 0.00103 0.00114 0.00110 -0.00089 -0.00085 -0.00091 -0.00003 0.00005 -0.00004 0.00096 0.00087 0.00097 -0.00020 -0.00031 -0.00032 -0.00176 -0.00182 -0.00172 0.00049 0.00031 -0.00011 -0.00007 -0.00014 -0.00009 0.00147 0.00133 0.00138 0.00122 0.00107 0.00113 0.00130 0.00116 0.00121 -0.00142 -0.00103 -0.00131 -0.00126 -0.00088 -0.00116 -0.00131 -0.00092 -0.00120 -0.00060 -0.00053 -0.00043 -0.00054 -0.00047 -0.00037 -0.00053 -0.00045 -0.00036 0.00118 0.00130 0.00106 0.00087 0.00099 0.00075 0.00108 0.00119 0.00096 -0.00100 -0.00089 -0.00100 -0.00104 -0.00093 -0.00104 -0.00098 -0.00087 -0.00098 -0.00019 -0.00008 -0.00017 -0.00011 -0.00001 -0.00009 -0.00029 -0.00019 -0.00027 -0.00091 -0.00112 -0.00109 -0.00130 -0.00007 0.00001 0.00013 0.00022 0.00019 0.00011 -0.00003 -0.00011 -0.00014 0.00002 -0.00022 -0.00006 -0.00007 -0.00008 0.00001 0.00000 0.00008 0.00004 -0.00007 -0.00012 0.00002 0.00006 0.00003 0.00007 2.77259 2.82379 2.77371 2.80926 2.79916 2.79593 2.81664 2.63456 2.36951 2.43822 2.43893 2.81248 2.97073 2.93674 2.08230 2.92634 2.08266 2.87916 2.10343 2.88436 2.90136 2.07901 2.09880 2.08555 2.08161 2.08455 2.08152 2.08489 2.08619 2.08442 2.08678 2.82809 2.68186 2.68170 2.65768 2.06791 2.65941 2.06459 2.66894 2.06500 2.66852 2.06510 1.91714 1.90633 1.82876 2.01798 2.16798 2.05773 2.05748 1.84026 1.98877 1.87030 1.81869 1.99323 1.95249 1.84074 1.99999 1.85345 1.82515 1.98668 1.95817 1.83893 1.86944 1.90788 2.02990 1.89745 1.91614 1.82428 1.88590 1.93027 1.88579 1.93920 1.99005 1.85763 1.88337 1.91026 1.96158 1.92678 1.92216 1.84378 1.90550 1.90852 1.93454 1.95045 1.91916 1.92077 1.91719 1.92035 1.90352 1.89843 1.90330 1.91370 1.93545 1.91619 1.90339 1.89409 1.90046 2.15090 1.95440 2.17787 2.05450 2.13078 2.09790 2.09955 2.07016 2.11347 2.09621 2.08208 2.10489 2.06675 2.12936 2.08707 2.06945 2.12862 2.08512 2.07407 2.07262 2.13650 0.17234 -1.81128 2.30224 -0.36312 -2.36854 1.72525 -0.31840 1.67896 -2.43237 0.42157 2.42706 -1.66079 0.67304 2.84480 -1.36328 -0.62848 -2.73759 1.45384 3.03345 -1.16852 0.93187 0.00795 -3.14045 0.00140 -3.13923 -3.14081 0.00174 0.08785 -2.02753 2.11263 2.18719 0.07181 -2.07121 -1.96064 2.20716 0.06414 1.54552 -0.52160 -2.69425 -0.45090 -2.51802 1.59251 -2.61282 1.60325 -0.56941 -1.67425 0.38387 2.53741 0.33220 2.39032 -1.73932 2.49365 -1.73142 0.42213 2.84052 0.77864 -1.36873 -1.39229 2.82901 0.68164 0.77076 -1.29112 2.84469 -1.10985 0.98616 3.08163 -3.07437 -0.97837 1.11710 1.04374 3.13975 -1.04796 -3.09796 -0.99506 1.10583 -1.08018 1.02272 3.12361 1.05587 -3.12441 -1.02352 3.13540 -0.01107 -0.01313 3.12358 3.13609 -0.00450 -0.00072 -3.14130 -3.13534 0.00546 0.00125 -3.14113 -0.00068 -3.14105 3.13988 -0.00049 -0.00037 3.14062 -3.14116 -0.00017 -3.13899 0.00160 0.00141 -3.14119 3.13952 -0.00108 -0.00148 3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000017 0.009024 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.256257e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 9 12 10 12 11 13 14 17 17 8 8 23 10 11 24 13 25 14 26 15 16 27 28 29 30 31 32 33 34 35 36 18 19 20 21 37 22 38 23 39 23 40 1.4671 1.4942 1.4678 1.4866 1.4813 1.4796 1.4904 1.3941 1.2539 1.2902 1.2906 1.4884 1.5721 1.5542 1.1019 1.5485 1.1021 1.5237 1.1131 1.5264 1.5353 1.1002 1.1106 1.1036 1.1016 1.1031 1.1015 1.1033 1.104 1.103 1.1043 1.4966 1.4192 1.4191 1.4064 1.0943 1.4073 1.0925 1.4123 1.0928 1.4121 1.0928 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 9 10 11 14 6 6 7 1 1 1 10 10 11 2 2 2 9 9 13 3 3 3 9 9 14 1 1 1 2 2 15 3 3 3 10 10 27 4 4 4 11 11 29 12 12 12 31 31 32 12 12 12 34 34 35 4 4 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 8 8 21 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 12 13 17 7 23 23 10 11 24 11 24 24 9 13 25 13 25 25 9 14 26 14 26 26 2 15 16 15 16 16 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 18 18 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 109.84 109.2269 104.7919 115.6001 124.2188 117.8986 117.8826 105.4385 113.9578 107.1538 104.2111 114.2009 111.8624 105.4661 114.5831 106.2006 104.5752 113.8251 112.1979 105.3708 107.1275 109.3042 116.2979 108.7163 109.778 104.5204 108.0479 110.5992 108.0574 111.105 114.0221 106.4384 107.9058 109.4556 112.385 110.3972 110.1297 105.6515 109.1786 109.3524 110.8388 111.7482 109.9528 110.0452 109.8461 110.0331 109.0624 108.7731 109.0537 109.6456 110.8946 109.7948 109.051 108.5221 108.8888 123.2333 111.9836 124.7819 117.7051 122.0921 120.2022 120.2961 118.615 121.0889 120.1017 119.2962 120.6021 118.4144 122.0029 119.5826 118.5722 121.957 119.4708 118.8349 118.7519 122.4132 -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 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 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 17 17 17 14 14 6 6 7 7 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 2 2 2 9 9 9 25 25 25 3 3 3 9 9 9 26 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 4 4 5 5 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 17 17 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 24 2 15 16 9 13 25 1 15 16 9 14 26 10 27 28 11 29 30 5 18 21 22 21 22 2 13 25 2 13 25 2 13 25 3 14 26 3 14 26 3 14 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 8 22 8 22 8 21 8 9.9625 -103.704 131.99 -20.8645 -135.7724 98.7862 -18.1918 96.2463 -139.3126 24.1558 139.0569 -95.1541 38.5073 162.945 -78.1658 -35.9976 -156.8347 83.3173 173.9047 -66.8469 53.4908 0.4274 -179.9526 0.0866 -179.8605 -179.9476 0.1052 4.949 -116.2452 120.9655 125.2472 4.0531 -118.7363 -112.4112 126.3947 3.6053 88.6327 -29.8265 -154.2943 -25.7623 -144.2216 91.3106 -149.6288 91.9119 -32.5559 -95.8932 22.0242 145.4076 19.0648 136.9821 -99.6345 142.9057 -99.177 24.2064 162.6824 44.5384 -78.4833 -79.8223 162.0337 39.012 44.0999 -74.0441 162.9342 -63.5325 56.5536 176.6213 -176.089 -56.0029 64.0648 59.8585 179.9445 -59.9878 -177.4892 -57.0077 63.369 -61.8834 58.5982 178.9748 60.5139 -179.0046 -58.6279 179.6974 -0.5704 -0.6896 179.0426 179.6887 -0.2583 -0.0487 -179.9957 -179.6524 0.3068 0.0733 -179.9675 -0.0308 -179.9699 179.9148 -0.0243 -0.0172 179.9485 -179.9758 -0.0101 -179.8558 0.0893 0.0848 -179.9701 179.8798 -0.0653 -0.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1629999999998 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85934 0.94099 0.91818 1.07519 1.21676 1.14694 0.28090 0.39254 0.31819 1.13234 0.85934 0.94336 0.91093 1.12436 1.25341 1.06056 0.35960 0.39293 0.22284 1.13236 0.85937 0.94484 0.89999 1.03989 1.12187 1.26683 0.22447 0.34493 0.42911 1.13232 0.85934 0.94346 0.89664 1.01891 1.19370 1.23440 0.20889 0.37097 0.43693 1.13245 0.85921 0.97341 0.83681 1.26921 1.09272 1.05017 0.38793 0.30026 0.30226 1.13260 0.85893 0.98281 0.90712 1.19719 1.05825 1.09362 0.32656 0.27005 0.35154 1.13260 0.85893 0.98271 0.90671 1.34020 0.99657 1.01254 0.41175 0.23398 0.30393 1.15950 0.83052 0.90150 0.55958 1.02940 0.97104 0.98247 0.18852 0.09943 0.23748 1.17442 0.81396 0.74662 0.55416 0.89343 0.86662 0.80925 0.06909 0.16083 0.10608 1.17442 0.81399 0.75055 0.54025 0.79600 0.87867 0.89500 0.08515 0.05606 0.16718 1.17444 0.81396 0.75112 0.54197 0.88584 0.76110 0.91476 0.06041 0.04105 0.09457 1.17465 0.81383 0.78066 0.37071 0.72447 0.89404 0.81940 0.02456 0.04690 -0.02325 1.17440 0.81410 0.75083 0.60677 0.78893 0.91048 0.90535 0.10148 0.10545 0.18861 1.17438 0.81403 0.74824 0.65940 0.66620 1.01630 0.92122 -0.00263 0.21911 0.10024 1.17419 0.81425 0.72854 0.68493 0.92046 0.88063 0.94030 0.19861 0.15013 0.22875 1.17417 0.81427 0.72720 0.68796 0.94026 0.91356 0.89385 0.21880 0.18972 0.15014 1.17450 0.81385 0.80590 0.18150 0.91019 0.79466 0.79371 0.08067 0.12766 0.13226 1.17434 0.81384 0.75898 0.46465 0.89713 0.90302 0.81808 -0.03760 -0.14684 0.11270 1.17437 0.81399 0.75381 0.56741 0.91653 0.90801 0.79643 0.04133 0.16008 0.20097 1.17437 0.81396 0.75375 0.57222 0.93665 0.90059 0.78387 0.06417 0.14059 0.17110 1.17436 0.81402 0.75418 0.56173 0.94498 0.89386 0.78768 0.11760 0.13469 0.17460 1.17436 0.81402 0.75399 0.55495 0.92103 0.90450 0.80123 0.06840 0.15528 0.20592 1.17440 0.81394 0.77217 0.35126 0.79033 0.93276 0.85569 -0.03361 -0.12947 0.11772 0.51543 0.22288 0.51514 0.22532 0.51202 0.24318 0.51136 0.24403 0.51813 0.26171 0.49988 0.23334 0.50656 0.22844 0.51148 0.26934 0.50811 0.24845 0.50801 0.25962 0.50965 0.25641 0.51058 0.23238 0.51093 0.26752 0.50846 0.21302 0.50874 0.20766 0.50552 0.20612 0.50580 0.20759 4.9915 -1.3274 -1.0908 5.2789 -167.3533 -135.3492 -128.2497 -3.3858 -6.7069 -3.0640 -23.7026 8.3015 15.4010 -3.3858 -6.7069 -3.0640 359.2152 7.3878 -25.3302 -8.0105 8.0986 63.4891 25.2057 -3.7058 -3.3408 -12.8375 -17047.9193 -1276.8392 -841.8336 878.1198 -82.2759 794.2330 -65.5714 69.7718 -92.9249 -2478.3822 -2368.1925 -349.8368 -97.5000 16.6674 257.6673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.1629999999998 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357240 0.000000 3.195419 3.290817 0.000000 3.533462 5.440224 3.677175 0.000000 4.757175 6.840085 5.089660 2.330577 0.000000 10.019235 12.209748 10.989738 7.341882 7.057762 0.000000 9.480925 11.459828 10.378504 6.952781 7.407504 2.281087 0.000000 9.126438 11.236889 10.047748 6.464733 6.548592 1.290250 1.290625 0.000000 1.467134 2.420071 2.414540 3.182619 4.991377 9.946071 9.159336 8.938509 0.000000 2.419075 1.467843 2.425593 4.620324 6.372402 11.471835 10.580285 10.431373 1.572089 0.000000 2.533707 3.497216 1.481272 2.401731 4.221877 9.628332 8.959572 8.654995 1.554159 2.467083 0.000000 1.494248 1.486582 3.463543 4.867179 5.869334 11.477071 10.970923 10.607812 2.423498 2.408660 3.424395 0.000000 3.413736 2.538378 1.479571 4.747236 6.395486 11.914573 11.089096 10.892701 2.468675 1.548453 2.345718 3.339349 0.000000 2.909684 4.505440 2.417684 1.490412 2.741219 8.776064 8.443063 7.938775 2.614450 3.795430 1.523697 3.942020 3.670872 0.000000 2.444553 2.438535 4.984421 5.917899 6.738082 11.905980 11.438497 11.083680 3.599681 3.610279 4.806607 1.526378 4.754627 5.203608 0.000000 2.490860 2.492169 3.310598 5.107611 5.655286 11.954825 11.665963 11.172274 3.314938 3.270133 3.702186 1.535345 3.547926 3.887589 2.568103 0.000000 4.424598 6.535267 4.835798 1.394087 1.253853 6.473950 6.492552 5.778524 4.407665 5.881836 3.697423 5.731242 6.017139 2.441385 6.623817 5.815056 0.000000 5.424882 7.586754 6.067282 2.396926 2.439838 5.018628 5.016934 4.282793 5.326120 6.856107 4.782992 6.841642 7.125683 3.770185 7.592275 7.127474 1.496580 0.000000 6.552936 8.799467 7.308925 3.697481 2.880614 4.180486 4.803515 3.780495 6.629098 8.171650 6.094587 7.920825 8.437568 4.933507 8.557944 8.103016 2.495740 1.419176 0.000000 5.627115 7.637768 6.273756 2.773885 3.711831 4.805874 4.179527 3.781779 5.269715 6.753523 4.874753 7.108931 7.123404 4.263841 7.844159 7.638691 2.551516 1.419092 2.460513 0.000000 7.657117 9.900744 8.515006 4.847590 4.286436 2.774932 3.653081 2.497504 7.673991 9.225745 7.228251 9.073306 9.566850 6.193445 9.625477 9.378367 3.798107 2.450665 1.406392 2.842563 0.000000 6.876764 8.878129 7.639534 4.181181 4.886934 3.651954 2.772911 2.496263 6.528334 7.989059 6.227859 8.369880 8.423515 5.671099 8.993289 8.978167 3.834529 2.448986 2.838839 1.407298 2.475246 0.000000 7.772387 9.911093 8.632173 5.010928 5.087997 2.382669 2.382783 1.488372 7.604764 9.120282 7.257676 9.247829 9.534828 6.473460 9.798805 9.743277 4.290244 2.794424 2.421352 2.423941 1.412329 1.412126 0.000000 2.078530 3.151029 3.340993 3.220285 5.239232 9.360336 8.399346 8.291911 1.101903 2.259627 2.214729 3.217278 3.296701 3.157873 4.089065 4.307387 4.436871 5.063041 6.396917 4.748563 7.287820 5.884720 7.043686 0.000000 3.206438 2.066854 3.323613 5.273566 7.209966 11.777340 10.691266 10.673124 2.255185 1.102105 3.240548 3.236194 2.214010 4.659045 4.154890 4.276698 6.584482 7.397783 8.753302 7.095091 9.701403 8.226951 9.444237 2.469805 0.000000 3.426577 4.243436 2.126785 2.509766 4.624281 9.342268 8.484315 8.296197 2.182780 2.963917 1.113075 4.391481 2.737346 2.169874 5.719472 4.785307 3.880740 4.720900 6.098803 4.551892 7.106954 5.825125 6.964517 2.393714 3.429992 0.000000 3.989160 2.635420 2.097719 5.640018 7.060148 12.898125 12.143887 11.907268 3.346195 2.214859 3.275118 3.505013 1.100166 4.414362 4.855477 3.417085 6.831835 8.032540 9.296920 8.129913 10.480752 9.454755 10.525343 4.254385 2.844247 3.778528 0.000000 4.259985 3.411184 2.125403 5.089213 6.936280 12.038000 11.053980 10.959621 3.059920 2.197731 2.785917 4.348871 1.110645 4.205246 5.707655 4.656119 6.426119 7.407026 8.767282 7.237559 9.815885 8.468993 9.658816 3.620942 2.391397 2.725521 1.812434 0.000000 3.895991 5.227297 2.553568 2.126037 2.802550 9.087357 8.868385 8.309232 3.538992 4.487331 2.176249 4.733303 3.991602 1.103626 6.069445 4.384103 2.768627 4.133018 5.173120 4.747614 6.466119 6.128817 6.843411 4.143739 5.373130 2.612381 4.615581 4.438044 0.000000 2.471220 4.274643 2.842573 2.126701 2.629318 9.042425 8.878701 8.288787 2.763930 3.927690 2.186071 3.386393 4.005477 1.101560 4.517087 3.187261 2.673359 4.075050 5.075359 4.756790 6.391001 6.139555 6.814550 3.421284 4.889480 3.085777 4.585471 4.757172 1.805862 0.000000 2.717472 3.404185 5.469870 5.872561 6.343863 11.486174 11.208396 10.757479 4.101930 4.437679 5.169968 2.168163 5.500240 5.252714 1.103107 2.824790 6.356291 7.301229 8.121344 7.695567 9.188704 8.812736 9.479335 4.551574 5.069738 6.130679 5.641906 6.487691 6.113292 4.407641 0.000000 2.656008 2.647337 5.394532 6.068026 7.128420 11.709585 11.082649 10.834359 3.605508 3.638095 5.021388 2.164426 5.011869 5.563638 1.101506 3.510479 6.837118 7.634650 8.642530 7.703594 9.597440 8.756551 9.626819 3.810756 3.915364 5.787710 5.254531 5.829264 6.525743 5.008234 1.795507 0.000000 3.411276 2.717405 5.513502 6.894058 7.656899 13.001476 12.539241 12.185380 4.435551 4.111969 5.582971 2.168129 5.128861 6.050222 1.103268 2.825675 7.617105 8.645203 9.603297 8.919539 10.697710 10.085110 10.894199 5.002574 4.601001 6.509919 5.001641 6.095784 6.827549 5.356347 1.793705 1.795541 0.000000 3.443668 2.758198 4.012258 6.192726 6.700632 13.049258 12.752392 12.269051 4.196401 3.799948 4.634855 2.171582 3.993409 4.931027 2.826291 1.103979 6.907624 8.230269 9.191960 8.734158 10.472363 10.070932 10.843959 5.182277 4.704784 5.678484 3.567791 5.086677 5.340726 4.264377 3.191473 3.823041 2.635511 0.000000 2.733678 2.750907 2.398304 4.661267 5.296951 11.785715 11.472073 10.981100 3.122982 3.068275 3.068632 2.186780 2.889168 3.280578 3.518772 1.103045 5.449324 6.830533 7.858752 7.343993 9.166786 8.727139 9.525346 4.207028 4.150854 4.125608 2.770200 3.969745 3.583978 2.786674 3.824826 4.336946 3.833787 1.797342 0.000000 2.768123 3.443923 3.976333 5.050908 5.164419 11.552162 11.460347 10.865406 3.859273 4.165695 4.151341 2.173725 4.480747 3.934366 2.814149 1.104287 5.503201 6.820549 7.643751 7.496645 8.937976 8.812113 9.435443 4.763813 5.178072 5.263128 4.438707 5.571711 4.415069 3.006624 2.621170 3.815024 3.171798 1.792420 1.795779 0.000000 6.720783 8.980187 7.438160 4.032482 2.534402 4.859663 5.785304 4.676444 6.952732 8.467185 6.356843 7.983590 8.661733 5.029409 8.609316 7.980700 2.664091 2.167737 1.094298 3.441479 2.182846 3.932761 3.426000 6.875462 9.155750 6.508960 9.432431 9.087216 5.153536 5.012912 8.082354 8.818872 9.608843 9.038537 7.745866 7.406983 0.000000 5.043584 6.869379 5.543132 2.411148 4.018661 5.780944 4.848607 4.670011 4.469841 5.879978 4.119640 6.512205 6.259887 3.816125 7.325271 7.141588 2.766812 2.173658 3.444666 1.092543 3.934947 2.177056 3.423194 3.875494 6.139766 3.669446 7.304492 6.295261 4.387334 4.442380 7.321978 7.133344 8.378944 8.212808 6.811825 7.149438 4.332114 0.000000 8.577058 10.858209 9.479978 5.835225 4.970940 2.429107 3.973966 2.692928 8.681352 10.239703 8.230139 9.959632 10.573722 7.119331 10.452855 10.202125 4.685632 3.453847 2.191116 3.934861 1.092756 3.453581 2.170853 8.324316 10.744203 8.150638 11.460259 10.853807 7.336641 7.243297 9.939357 10.453825 11.513331 11.283265 10.017170 9.683141 2.550592 5.027356 0.000000 7.329518 9.181135 8.069952 4.850181 5.862650 3.969898 2.423696 2.689029 6.847442 8.221209 6.646641 8.816402 8.706575 6.312555 9.416543 9.552220 4.738388 3.452487 3.931143 2.191500 3.452854 1.092803 2.169502 6.077771 8.316386 6.116955 9.774667 8.642713 6.812106 6.853175 9.325249 9.070471 10.501728 10.625452 9.305552 9.480361 5.025252 2.541918 4.335145 0.000000 0.6090238 0.0876520 0.0867595 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 76779 LenC2= 11827 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.10D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.06718877675 -1161.14422382354 -0.077035046790 -1159.31526719495 1.828956628590 -1161.33528873395 -2.020021538998 -1161.50636482572 -0.171076091771 -1161.55695362452 -0.050588798796 -1161.56666432342 -0.009710698906 -1161.56771071059 -0.001046387172 -1161.56856104780 -0.000850337208 -1161.56865591814 -0.000094870337 -1161.56867544917 -0.000019531029 -1161.56868403461 -0.000008585439 -1161.56869074469 -0.000006710079 -1161.56887904827 -0.000188303583 -1161.56888272635 -0.000003678083 -1161.56888216171 0.000000564648 -1161.56888301742 -0.000000855719 -1161.56888305096 -0.000000033540 -1161.56888306399 -0.000000013029 -1161.56888306416 -0.000000000163 -1161.56888306422 -0.000000000067 -1161.56888306428 -0.000000000058 -1161.56888306 22 1.157820749032e+03 -6.542235444519e+03 2.310861386255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96379538e+00 -5.22257873e-01 -4.29143312e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006577759 -0.018867139 0.009651506 0.024994010 -0.005472527 -0.000949220 0.000541428 0.010122682 0.013382231 -0.007929497 -0.011660561 -0.006675131 0.017371117 0.052654428 0.044264550 -0.058848073 0.071679121 0.027611693 -0.024009340 -0.079797412 -0.048988187 0.069201813 0.006758500 0.017878075 -0.011889227 -0.001231762 -0.010372918 0.003156003 0.007678097 -0.011616835 -0.003483147 0.004123866 -0.004095271 0.004383103 -0.005651046 0.002763849 0.000512831 0.013824804 -0.006349521 -0.004528580 -0.012248130 0.004321890 0.007272455 -0.009142402 0.003301668 0.000433181 0.009752948 0.009882072 -0.022602556 -0.039654827 -0.033275984 0.010035943 0.006056403 0.005651883 0.000190084 0.008048206 0.005305334 0.004424155 -0.009849198 -0.005193050 -0.010606133 0.009610503 0.003099820 -0.005785315 -0.010648020 -0.006794400 0.006409678 0.000824942 0.001662648 -0.000149828 0.006803782 -0.002767531 -0.006544794 0.003125696 -0.000086832 -0.000919904 -0.007564169 0.003316260 0.005244262 -0.002575306 -0.007026516 0.005276441 0.000372690 -0.006153807 -0.001212836 -0.002366387 -0.005656518 0.005290900 0.005710047 -0.002620168 -0.001649338 -0.000729215 0.005047452 -0.002088870 0.001731949 -0.002667363 0.002574457 0.002972668 0.001753240 0.005063313 -0.000982691 0.000543133 -0.001078875 0.000534887 -0.001647766 -0.001982524 -0.004457934 0.003290099 0.000985245 -0.001492175 -0.000515372 -0.001084074 0.002149820 0.000919033 0.000302360 -0.002202350 -0.001247163 -0.000692108 0.002057210 0.001053117 0.079797412 0.017444788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1161.60266232504 -1161.60287438712 -0.000212062078 -1161.60287533274 -0.000000945621 -1161.60291456313 -0.000039230391 -1161.60289998552 0.000014577611 -1161.60291694363 -0.000016958106 -1161.60291635173 0.000000591894 -1161.60291720558 -0.000000853852 -1161.60291800533 -0.000000799744 -1161.60291800647 -0.000000001139 -1161.60291800668 -0.000000000214 -1161.60291800676 -0.000000000082 -1161.60291801 12 1.156389905079e+03 -6.503589129567e+03 2.292483828003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828794 -18.811228 -18.811143 -18.787711 -18.782212 -18.781473 -18.780392 -14.221564 -10.051076 -10.014987 -9.992039 -9.978784 -9.977944 -9.975479 -9.970345 -9.962741 -9.961914 -9.952171 -9.951592 -9.949809 -9.947898 -9.892674 -9.889925 -1.120540 -1.029517 -0.998984 -0.965444 -0.960384 -0.950907 -0.911968 -0.832993 -0.764626 -0.749250 -0.728074 -0.720638 -0.681004 -0.676391 -0.640002 -0.635354 -0.592510 -0.576969 -0.567224 -0.553025 -0.537638 -0.522245 -0.512276 -0.490271 -0.483464 -0.479134 -0.464471 -0.456682 -0.451854 -0.440676 -0.434365 -0.430147 -0.424388 -0.416957 -0.414025 -0.407243 -0.400307 -0.394848 -0.391099 -0.383742 -0.370355 -0.358829 -0.353460 -0.348165 -0.346757 -0.343116 -0.342088 -0.324760 -0.324049 -0.306812 -0.302702 -0.288187 -0.280660 -0.277215 -0.272155 -0.267645 -0.266762 -0.250952 -0.248146 -0.240103 -0.234842 -0.214498 -0.153456 -0.097217 -0.077654 -0.016643 0.003550 0.027325 0.039649 0.045894 0.067316 0.074132 0.077708 0.089955 0.090698 0.095628 0.099637 0.106118 0.109570 0.118695 0.123359 0.125868 0.127873 0.130734 0.132722 0.138598 0.143525 0.148244 0.153731 0.162187 0.164070 0.172117 0.179176 0.184363 0.188025 0.190465 0.193192 0.196326 0.202940 0.205475 0.212030 0.222198 0.226846 0.239138 0.244958 0.252219 0.255847 0.263159 0.266098 0.273305 0.289494 0.295971 0.299811 0.301226 0.303082 0.312643 0.316097 0.318514 0.322475 0.328220 0.332210 0.335784 0.337212 0.345754 0.355222 0.359095 0.359339 0.362482 0.371525 0.379672 0.383226 0.384590 0.394789 0.399155 0.400767 0.412479 0.417785 0.431239 0.439753 0.443429 0.464814 0.465891 0.476912 0.488103 0.500585 0.506704 0.519005 0.527285 0.535033 0.546021 0.554630 0.583203 0.588444 0.595043 0.603873 0.632601 0.655570 0.661491 0.668064 0.679921 0.688366 0.709662 0.729153 0.740562 0.747132 0.787210 0.810039 0.814756 0.825190 0.827602 0.854578 0.861070 0.875644 0.878160 0.894030 0.900510 0.909549 0.927211 0.934669 0.941196 0.951289 0.961874 0.974843 0.978190 1.002038 1.022208 1.024675 1.039503 1.045145 1.057914 1.064728 1.074661 1.085983 1.099334 1.105910 1.117129 1.144308 1.160527 1.183419 1.186822 1.212765 1.222552 1.231162 1.254522 1.277295 1.301633 1.333667 1.366800 1.388931 1.438522 1.481124 1.532598 1.655055 1.732829 1.737553 1.768499 1.804228 1.809503 22.237683 22.397883 22.452533 22.466958 22.509333 22.535748 22.545418 22.563622 22.594865 22.619574 22.623450 22.634146 22.641262 22.685351 22.737806 31.330740 41.437715 41.495382 41.518977 41.536591 41.543165 41.552215 41.562524 29.115514 29.116668 29.116864 29.117653 29.116680 29.116732 29.116946 22.046808 15.956006 15.962671 15.954803 15.958463 15.958116 15.957400 15.957352 15.953509 15.957476 15.954049 15.954123 15.954236 15.954238 15.954931 15.954937 2.499673 2.482783 2.209517 2.820265 2.464345 2.793648 2.751981 1.580266 1.802754 1.649629 1.666522 1.659736 1.737086 1.886940 1.792309 1.375327 1.531379 2.018339 1.665564 1.688972 1.507428 1.639270 1.902461 1.879165 1.329544 1.709077 1.967628 1.528118 1.396199 1.867762 1.708072 1.337690 1.487382 1.303474 2.008932 1.383218 1.324737 1.725809 1.239997 1.595553 1.282374 1.543348 1.226113 1.309303 1.501848 1.459677 1.382877 1.756862 1.503421 2.144001 1.864001 2.425724 2.167971 2.235324 1.468822 1.473452 2.386722 2.483942 2.567939 2.234264 2.353686 2.298553 2.369396 2.175702 1.424571 2.089657 2.158377 2.125701 2.038370 2.646311 2.106581 1.635750 1.866795 1.721241 1.752146 1.691591 1.537202 1.388234 1.932962 1.512943 1.360659 1.451319 1.606336 1.524449 1.769387 1.543386 1.530807 1.667659 2.207031 1.648039 1.637867 1.695187 1.392855 1.412269 1.465441 2.052123 1.204141 1.648445 1.917252 1.873150 1.576660 1.737691 1.415236 1.678935 2.061142 1.484895 1.721369 1.543802 1.905285 1.861229 1.785711 1.536787 1.689304 1.585430 1.595029 1.766310 1.693226 1.557291 1.776843 2.063114 1.801051 1.942813 1.835902 1.655863 1.695627 1.963717 1.820390 2.057337 2.122141 2.180317 1.922824 2.012036 2.065181 2.178952 2.284556 2.110698 1.993900 2.264842 2.039017 2.006527 1.787064 1.641738 2.299198 2.379722 2.270336 1.775449 1.931457 1.967194 2.669685 2.193776 1.815579 3.047885 2.085135 2.414365 2.265026 2.028529 2.445927 2.624173 2.494309 2.512533 2.233806 2.590631 2.384126 2.413910 2.485982 2.618116 2.749441 2.354518 2.619816 2.622053 2.664921 2.822502 2.872303 2.733669 2.871146 2.824250 2.888468 2.904475 2.929023 2.813085 2.943188 2.889390 2.991262 2.851597 3.002235 3.076052 2.667147 2.995489 2.870649 2.934054 2.835487 2.900411 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85928 0.94506 0.93553 1.04420 1.27542 1.08396 0.28475 0.42752 0.30511 1.13243 0.85928 0.94797 0.92371 1.16736 1.25745 0.97852 0.40643 0.40971 0.18951 1.13244 0.85929 0.94856 0.93023 0.97428 1.20801 1.21141 0.20220 0.41261 0.39367 1.13238 0.85929 0.94803 0.90362 0.99681 1.24869 1.17409 0.20414 0.45606 0.37323 1.13254 0.85914 0.97717 0.86015 1.28583 1.01833 1.06774 0.42470 0.35809 0.25301 1.13277 0.85881 0.99239 0.93113 1.13195 1.06889 1.08292 0.32285 0.37481 0.30274 1.13277 0.85881 0.99223 0.93065 1.34976 1.02362 0.91077 0.44123 0.35081 0.21064 1.15967 0.83046 0.89546 0.64602 0.99918 0.96155 0.94627 0.17160 0.28997 0.07202 1.17447 0.81398 0.74668 0.55293 0.91773 0.87720 0.75120 0.14716 0.10582 0.05945 1.17448 0.81399 0.74823 0.54320 0.80061 0.86667 0.87784 0.06469 0.09046 0.15107 1.17445 0.81394 0.74608 0.55929 0.77445 0.84659 0.93093 -0.00120 0.06192 0.11874 1.17475 0.81380 0.77792 0.41451 0.67535 0.94629 0.77525 0.04064 0.05241 -0.01150 1.17443 0.81409 0.74802 0.62329 0.89080 0.83918 0.85818 0.15465 0.08467 0.14827 1.17440 0.81406 0.74924 0.66072 0.67145 0.97465 0.94427 0.03221 0.19300 0.12025 1.17422 0.81426 0.72875 0.68606 0.93348 0.86272 0.93093 0.21017 0.13322 0.21491 1.17421 0.81429 0.72659 0.69221 0.92105 0.90623 0.90143 0.20187 0.17950 0.17096 1.17459 0.81388 0.80466 0.21794 0.88371 0.75686 0.81696 0.05427 0.15277 0.10189 1.17437 0.81385 0.75740 0.49089 0.89115 0.79032 0.91804 -0.05168 0.18281 -0.19770 1.17440 0.81400 0.75496 0.57476 0.90699 0.75760 0.94195 0.02643 0.20771 0.15920 1.17439 0.81398 0.75395 0.57989 0.93581 0.75449 0.91693 0.08737 0.19497 0.09982 1.17438 0.81403 0.75517 0.56799 0.94793 0.75798 0.90978 0.12927 0.19471 0.10024 1.17438 0.81404 0.75528 0.55929 0.90938 0.76699 0.93931 0.06166 0.21059 0.15368 1.17443 0.81398 0.77247 0.35989 0.78749 0.83270 0.94170 -0.06975 0.18155 -0.18292 0.51648 0.23424 0.51633 0.23837 0.51376 0.25387 0.51115 0.23715 0.51325 0.28184 0.50931 0.23459 0.50675 0.22012 0.50727 0.27191 0.50789 0.25213 0.50733 0.27184 0.50748 0.27161 0.50652 0.22877 0.50735 0.27484 0.50790 0.20935 0.51045 0.21387 0.50569 0.20231 0.50597 0.20468 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.293250 -0.272369 -0.272691 -0.296345 -0.236696 -0.199243 -0.201288 0.027791 -0.146616 -0.131237 -0.025178 0.340573 -0.335587 -0.334254 -0.688721 -0.688331 0.222465 0.230554 -0.317997 -0.311594 -0.351478 -0.344597 0.388454 0.249273 0.245299 0.232371 0.251700 0.204915 0.256095 0.273137 0.220821 0.239985 0.220826 0.220914 0.264714 0.217803 0.282749 0.275675 0.292004 0.289356 0.00000 1.85941748e+00 7.06702311e-02 -7.68559764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7262 0.1796 -1.9535 5.1171 -169.7989 -138.1004 -126.9428 -6.9337 -8.5708 -4.0936 -24.8515 6.8470 18.0045 -6.9337 -8.5708 -4.0936 344.3764 17.1662 -36.1628 -15.3896 62.1022 46.5315 20.1062 1.4642 -2.0108 -11.6213 -16081.2663 -1201.8032 -1198.7953 131.2085 56.5984 374.2795 -37.8357 115.5141 -48.2723 -2446.0815 -2298.2772 -419.3839 -124.9133 104.7859 102.1641 0 -1161.602918 6.373E-9 2.535E-5 -18.476509,5.0905732,13.3859358,-5.155041,-6.372204,-3.0434885 C01 [X(C15H17N1O7)] 1.8594175 0.0706702 -0.7685598 @ -0.000013493 -0.000008631 0.000027179 -0.000008520 -0.000032714 -0.000035676 -0.000002664 -0.000012414 0.000003329 -0.000015646 0.000008137 -0.000017431 0.000000699 0.000041405 0.000055848 0.000013042 -0.000004281 -0.000010042 -0.000003879 -0.000001809 0.000022975 0.000041862 -0.000001971 0.000017883 0.000008645 0.000039632 -0.000039868 -0.000037246 -0.000024644 0.000023553 -0.000049535 -0.000045029 0.000005164 0.000025010 0.000005785 0.000034969 -0.000005861 0.000043300 0.000001890 0.000150972 0.000029109 -0.000049022 -0.000016225 0.000038001 -0.000013336 0.000008307 0.000010336 -0.000000175 -0.000066451 -0.000056697 -0.000046724 0.000022394 0.000006314 0.000029450 -0.000032532 -0.000005570 0.000003581 0.000002005 -0.000000780 0.000006533 0.000028688 -0.000000398 0.000010094 0.000016715 -0.000002215 -0.000001270 -0.000072144 -0.000020975 -0.000022499 -0.000000690 -0.000013837 0.000006131 0.000015822 -0.000003110 0.000009683 -0.000003055 -0.000015876 -0.000011457 -0.000002391 0.000003753 -0.000009344 -0.000008058 -0.000003310 0.000000750 -0.000000982 -0.000001787 -0.000016022 -0.000015634 0.000005428 -0.000008425 0.000010747 0.000004460 0.000005121 0.000007400 0.000007268 0.000016227 0.000006002 0.000003089 0.000003318 -0.000008119 0.000005756 -0.000002009 0.000006288 -0.000007584 0.000006135 0.000003153 0.000008010 -0.000007333 0.000008842 0.000010449 -0.000008489 -0.000003312 -0.000002394 0.000004903 -0.000000918 0.000003565 -0.000002187 -0.000009240 -0.000007772 0.000006593 306.1629999999998 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000282129 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H17NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1629999999998 0 1 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11537.inp" -scrdir="/scratch/" chk=000282129-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 000282129 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000073 0.083590 0.027183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.502914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.1124732111 264 620 264 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 306.1629999999998 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357240 0.000000 3.195419 3.290816 0.000000 3.533462 5.440224 3.677176 0.000000 4.757175 6.840085 5.089660 2.330576 0.000000 10.019235 12.209747 10.989738 7.341882 7.057762 0.000000 9.480925 11.459827 10.378504 6.952781 7.407503 2.281087 0.000000 9.126438 11.236889 10.047748 6.464734 6.548592 1.290249 1.290625 0.000000 1.467134 2.420071 2.414540 3.182619 4.991376 9.946070 9.159335 8.938509 0.000000 2.419076 1.467842 2.425593 4.620325 6.372402 11.471835 10.580284 10.431374 1.572089 0.000000 2.533707 3.497216 1.481273 2.401731 4.221877 9.628332 8.959571 8.654995 1.554159 2.467083 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3.697481 2.880614 4.180486 4.803515 3.780496 6.629098 8.171649 6.094587 7.920825 8.437568 4.933506 8.557943 8.103016 2.495739 1.419176 0.000000 5.627115 7.637767 6.273756 2.773885 3.711831 4.805875 4.179527 3.781780 5.269715 6.753523 4.874753 7.108931 7.123403 4.263840 7.844159 7.638691 2.551516 1.419092 2.460513 0.000000 7.657117 9.900744 8.515007 4.847590 4.286436 2.774931 3.653080 2.497504 7.673991 9.225745 7.228252 9.073307 9.566851 6.193445 9.625477 9.378368 3.798108 2.450665 1.406393 2.842564 0.000000 6.876763 8.878129 7.639534 4.181181 4.886933 3.651954 2.772911 2.496263 6.528333 7.989058 6.227858 8.369880 8.423515 5.671098 8.993289 8.978167 3.834529 2.448985 2.838839 1.407298 2.475246 0.000000 7.772387 9.911092 8.632174 5.010929 5.087997 2.382668 2.382782 1.488372 7.604764 9.120283 7.257676 9.247830 9.534828 6.473460 9.798805 9.743278 4.290244 2.794424 2.421352 2.423942 1.412329 1.412127 0.000000 2.078531 3.151028 3.340992 3.220286 5.239233 9.360336 8.399346 8.291912 1.101903 2.259626 2.214729 3.217279 3.296701 3.157873 4.089065 4.307387 4.436872 5.063041 6.396917 4.748563 7.287821 5.884720 7.043687 0.000000 3.206438 2.066854 3.323613 5.273566 7.209966 11.777339 10.691265 10.673124 2.255185 1.102105 3.240548 3.236194 2.214010 4.659044 4.154890 4.276698 6.584482 7.397783 8.753302 7.095090 9.701403 8.226951 9.444237 2.469804 0.000000 3.426577 4.243436 2.126785 2.509766 4.624281 9.342268 8.484314 8.296197 2.182780 2.963917 1.113074 4.391481 2.737346 2.169873 5.719473 4.785307 3.880740 4.720899 6.098803 4.551891 7.106954 5.825124 6.964517 2.393714 3.429992 0.000000 3.989160 2.635420 2.097719 5.640019 7.060149 12.898125 12.143886 11.907269 3.346196 2.214859 3.275119 3.505013 1.100167 4.414362 4.855477 3.417085 6.831836 8.032540 9.296920 8.129913 10.480753 9.454755 10.525344 4.254385 2.844247 3.778529 0.000000 4.259985 3.411184 2.125403 5.089213 6.936280 12.038000 11.053979 10.959621 3.059920 2.197731 2.785917 4.348871 1.110645 4.205246 5.707655 4.656118 6.426120 7.407026 8.767282 7.237559 9.815885 8.468993 9.658816 3.620942 2.391396 2.725521 1.812434 0.000000 3.895991 5.227297 2.553569 2.126037 2.802549 9.087357 8.868385 8.309232 3.538992 4.487331 2.176250 4.733304 3.991602 1.103627 6.069446 4.384103 2.768628 4.133018 5.173120 4.747614 6.466119 6.128817 6.843412 4.143740 5.373130 2.612381 4.615582 4.438045 0.000000 2.471219 4.274643 2.842573 2.126701 2.629318 9.042425 8.878701 8.288787 2.763930 3.927691 2.186072 3.386394 4.005477 1.101561 4.517087 3.187261 2.673360 4.075050 5.075358 4.756790 6.391001 6.139555 6.814550 3.421285 4.889480 3.085777 4.585472 4.757173 1.805862 0.000000 2.717471 3.404185 5.469870 5.872562 6.343863 11.486174 11.208395 10.757479 4.101930 4.437679 5.169969 2.168163 5.500240 5.252714 1.103106 2.824790 6.356292 7.301229 8.121344 7.695567 9.188705 8.812736 9.479336 4.551574 5.069738 6.130679 5.641906 6.487690 6.113292 4.407641 0.000000 2.656008 2.647337 5.394532 6.068026 7.128420 11.709584 11.082648 10.834360 3.605508 3.638095 5.021388 2.164426 5.011869 5.563638 1.101506 3.510479 6.837118 7.634650 8.642529 7.703594 9.597440 8.756550 9.626820 3.810755 3.915364 5.787710 5.254531 5.829264 6.525743 5.008234 1.795507 0.000000 3.411276 2.717405 5.513502 6.894058 7.656899 13.001475 12.539240 12.185381 4.435551 4.111970 5.582971 2.168129 5.128861 6.050223 1.103269 2.825675 7.617106 8.645203 9.603296 8.919538 10.697710 10.085109 10.894200 5.002573 4.601002 6.509919 5.001642 6.095784 6.827550 5.356347 1.793704 1.795541 0.000000 3.443668 2.758198 4.012258 6.192727 6.700633 13.049258 12.752392 12.269052 4.196402 3.799948 4.634855 2.171582 3.993409 4.931028 2.826292 1.103979 6.907625 8.230269 9.191960 8.734158 10.472363 10.070932 10.843959 5.182277 4.704784 5.678484 3.567790 5.086676 5.340726 4.264377 3.191473 3.823042 2.635512 0.000000 2.733678 2.750907 2.398304 4.661267 5.296951 11.785714 11.472073 10.981100 3.122981 3.068274 3.068633 2.186779 2.889169 3.280579 3.518772 1.103045 5.449324 6.830532 7.858751 7.343993 9.166786 8.727138 9.525346 4.207028 4.150854 4.125607 2.770201 3.969745 3.583978 2.786674 3.824826 4.336946 3.833787 1.797342 0.000000 2.768123 3.443924 3.976333 5.050907 5.164419 11.552161 11.460346 10.865406 3.859273 4.165695 4.151341 2.173725 4.480748 3.934366 2.814149 1.104288 5.503201 6.820549 7.643750 7.496645 8.937976 8.812112 9.435443 4.763813 5.178072 5.263127 4.438708 5.571711 4.415069 3.006624 2.621170 3.815025 3.171798 1.792421 1.795779 0.000000 6.720782 8.980187 7.438160 4.032482 2.534402 4.859663 5.785303 4.676444 6.952732 8.467184 6.356843 7.983590 8.661733 5.029409 8.609316 7.980700 2.664090 2.167737 1.094298 3.441479 2.182847 3.932761 3.426000 6.875462 9.155749 6.508959 9.432431 9.087216 5.153535 5.012912 8.082354 8.818871 9.608843 9.038537 7.745866 7.406982 0.000000 5.043584 6.869379 5.543132 2.411149 4.018661 5.780944 4.848607 4.670012 4.469841 5.879978 4.119639 6.512206 6.259887 3.816125 7.325272 7.141588 2.766812 2.173658 3.444667 1.092543 3.934948 2.177056 3.423194 3.875495 6.139765 3.669446 7.304492 6.295261 4.387334 4.442380 7.321979 7.133344 8.378944 8.212808 6.811825 7.149438 4.332114 0.000000 8.577058 10.858209 9.479978 5.835225 4.970940 2.429107 3.973966 2.692928 8.681351 10.239703 8.230139 9.959632 10.573722 7.119331 10.452855 10.202125 4.685632 3.453847 2.191116 3.934861 1.092755 3.453581 2.170853 8.324317 10.744202 8.150638 11.460259 10.853807 7.336641 7.243297 9.939358 10.453825 11.513331 11.283266 10.017170 9.683141 2.550592 5.027356 0.000000 7.329517 9.181134 8.069951 4.850181 5.862651 3.969899 2.423696 2.689030 6.847442 8.221209 6.646640 8.816402 8.706575 6.312554 9.416542 9.552220 4.738388 3.452486 3.931143 2.191500 3.452855 1.092803 2.169502 6.077771 8.316385 6.116954 9.774667 8.642713 6.812107 6.853175 9.325249 9.070471 10.501728 10.625452 9.305551 9.480360 5.025253 2.541918 4.335145 0.000000 C15H17NO7 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 0 306.1629999999998 AuxInfo=1/0/N:15,16,19,20,21,22,14,13,18,23,11,10,9,17,12,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.3,17.1,18.1,19.1/rA:40OOOOO1O1O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s2s9;s3s9;s1s2;s3s10;s4s11;s12;s12;s4s5;s17;s18;s18;s19;s20;s8s21s22;s9;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6090238 0.0876520 0.0867595 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= 14878 NPrTT= 76779 LenC2= 11827 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.10D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.08385609911 -1161.12174946358 -0.037893364462 -1158.83025546498 2.291493998596 -1161.35847349206 -2.528218027078 -1161.49108582362 -0.132612331565 -1161.21961669485 0.271469128775 -1161.55973086856 -0.340114173717 -1161.58338914791 -0.023658279344 -1161.59967216958 -0.016283021668 -1161.60268478904 -0.003012619459 -1161.60280780426 -0.000123015226 -1161.60282126598 -0.000013461721 -1161.60277359172 0.000047674259 -1161.60269114431 0.000082447418 -1161.60278528122 -0.000094136920 -1161.60278934737 -0.000004066144 -1161.60278920711 0.000000140256 -1161.60278889601 0.000000311104 -1161.60279010831 -0.000001212300 -1161.60279012003 -0.000000011720 -1161.60279012057 -0.000000000541 -1161.60279012058 -0.000000000006 -1161.60279012061 -0.000000000033 -1161.60279012 23 1.156390465257e+03 -6.503590265728e+03 2.292484537139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.94D+02 1.59D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 5.01D+02 4.50D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.78D+00 1.28D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.29D-03 4.10D-03. 96 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.02D-07 3.52D-05. 18 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.97D-11 7.74D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.31D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.197 13.032 188.081 -18.625 11.221 132.399 439.078 10.496 445.090 -51.032 36.791 207.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5212.600S 2018-04-25T07:27:50.000+02:00 -18.82879 -18.81123 -18.81113 -18.78770 -18.78220 -18.78147 -18.78038 -14.22156 -10.05107 -10.01499 -9.99203 -9.97878 -9.97793 -9.97547 -9.97034 -9.96273 -9.96191 -9.95216 -9.95158 -9.94980 -9.94789 -9.89267 -9.88993 -1.12054 -1.02951 -0.99898 -0.96544 -0.96038 -0.95090 -0.91197 -0.83298 -0.76462 -0.74925 -0.72807 -0.72063 -0.68100 -0.67639 -0.64000 -0.63536 -0.59250 -0.57697 -0.56722 -0.55302 -0.53763 -0.52224 -0.51227 -0.49027 -0.48346 -0.47913 -0.46447 -0.45668 -0.45185 -0.44067 -0.43436 -0.43014 -0.42438 -0.41695 -0.41402 -0.40724 -0.40030 -0.39485 -0.39110 -0.38374 -0.37035 -0.35883 -0.35346 -0.34816 -0.34675 -0.34311 -0.34209 -0.32476 -0.32405 -0.30681 -0.30270 -0.28818 -0.28065 -0.27721 -0.27215 -0.26764 -0.26676 -0.25095 -0.24814 -0.24009 -0.23484 -0.21449 -0.15345 -0.09721 -0.07765 -0.01664 0.00357 0.02736 0.03966 0.04591 0.06732 0.07414 0.07772 0.08998 0.09073 0.09563 0.09964 0.10612 0.10959 0.11872 0.12336 0.12586 0.12788 0.13074 0.13274 0.13861 0.14353 0.14826 0.15374 0.16220 0.16409 0.17212 0.17919 0.18437 0.18803 0.19048 0.19319 0.19634 0.20294 0.20549 0.21203 0.22221 0.22691 0.23916 0.24498 0.25224 0.25587 0.26318 0.26613 0.27334 0.28950 0.29600 0.29982 0.30124 0.30312 0.31267 0.31612 0.31850 0.32250 0.32827 0.33225 0.33580 0.33724 0.34573 0.35524 0.35917 0.35936 0.36249 0.37154 0.37969 0.38328 0.38458 0.39480 0.39919 0.40078 0.41252 0.41779 0.43124 0.43976 0.44344 0.46485 0.46591 0.47693 0.48811 0.50058 0.50671 0.51898 0.52730 0.53503 0.54602 0.55459 0.58321 0.58843 0.59505 0.60388 0.63252 0.65558 0.66149 0.66807 0.67993 0.68837 0.70967 0.72916 0.74057 0.74714 0.78722 0.81005 0.81476 0.82519 0.82762 0.85459 0.86109 0.87566 0.87817 0.89407 0.90052 0.90956 0.92724 0.93468 0.94122 0.95129 0.96189 0.97485 0.97820 1.00204 1.02220 1.02467 1.03950 1.04515 1.05792 1.06475 1.07466 1.08598 1.09935 1.10593 1.11715 1.14433 1.16054 1.18344 1.18685 1.21278 1.22256 1.23121 1.25455 1.27731 1.30167 1.33368 1.36679 1.38896 1.43853 1.48113 1.53261 1.65505 1.73283 1.73757 1.76850 1.80424 1.80952 22.23769 22.39789 22.45254 22.46696 22.50933 22.53576 22.54543 22.56363 22.59487 22.61958 22.62345 22.63415 22.64126 22.68536 22.73782 31.33074 41.43772 41.49539 41.51899 41.53660 41.54317 41.55222 41.56254 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.293343 -0.272437 -0.272755 -0.296381 -0.236736 -0.199246 -0.201307 0.027791 -0.146355 -0.131306 -0.025070 0.340655 -0.335542 -0.334347 -0.688628 -0.688347 0.222592 0.230531 -0.318034 -0.311518 -0.351455 -0.344571 0.388464 0.249198 0.245331 0.232370 0.251657 0.204906 0.256092 0.273145 0.220816 0.239952 0.220795 0.220907 0.264679 0.217797 0.282760 0.275631 0.291990 0.289321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N C C C C C C C C C C C C C C C -0.293343 -0.272437 -0.272755 -0.296381 -0.236736 -0.199246 -0.201307 0.027791 0.102843 0.114025 0.207299 0.340655 0.121021 0.194889 -0.007066 0.015036 0.222592 0.230531 -0.035274 -0.035887 -0.059465 -0.055250 0.388464 0.00000 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