Gaussian 09 GINC-KIMIK2031 CBGUSER 000242939 EM64L-G09RevD.01 21-Jan-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 272.13019999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3394.inp" -scrdir="/scratch/" chk=000242939.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242939 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 15 16 9 10 9 10 11 12 15 13 14 16 19 20 13 21 22 14 23 24 25 26 27 28 17 18 19 29 30 20 31 32 33 34 35 36 1.2218 1.2218 1.2155 1.218 1.218 1.2155 1.4854 1.4904 1.4077 1.4904 1.4854 1.4077 1.5128 1.5128 1.5445 1.1173 1.109 1.5445 1.1186 1.1122 1.1186 1.1122 1.1173 1.109 1.5173 1.5173 1.5256 1.1186 1.1111 1.5256 1.1112 1.1186 1.1241 1.1153 1.1153 1.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 3 3 5 4 4 6 7 7 7 13 13 21 7 7 7 14 14 23 8 8 8 11 11 25 8 8 8 12 12 27 1 1 7 2 2 8 15 15 15 19 19 29 16 16 16 20 20 31 9 9 9 17 17 33 10 10 10 18 18 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 15 15 14 16 16 5 19 19 6 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 17 17 8 18 18 19 29 30 29 30 30 20 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 112.9208 123.4856 117.4077 112.9226 117.4069 123.4841 125.6106 116.2689 118.1189 125.6101 118.1199 116.2685 111.1815 107.7103 111.5553 109.9686 110.2945 105.96 111.0748 109.4207 108.0111 110.0379 111.1703 107.0127 111.075 109.4203 108.0103 110.038 111.1706 107.0132 111.1829 107.7099 111.5539 109.9694 110.2921 105.962 119.7723 122.4123 117.6421 119.7729 122.4116 117.642 110.1071 109.8242 110.9851 109.9394 110.3209 105.5731 110.1064 110.9843 109.8276 110.3224 109.9409 105.5681 111.9221 108.5563 109.2253 110.6711 111.7355 104.4219 111.9217 109.2258 108.5567 111.7351 110.6706 104.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 7 7 7 2 2 2 8 8 8 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 21 22 13 21 22 14 23 24 14 23 24 1 17 1 17 11 25 26 11 25 26 12 27 28 12 27 28 2 18 2 18 17 33 34 17 33 34 18 35 36 18 35 36 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 19 29 30 19 29 30 20 31 32 20 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 -54.3716 66.1734 -177.946 97.1458 -142.3092 -26.4286 54.3123 175.9954 -67.8464 -99.0704 22.6127 138.7709 -161.4279 23.2409 -11.0829 173.5859 -54.3088 -175.992 67.8499 99.0724 -22.6107 -138.7689 54.365 -66.1816 177.9364 -97.1511 142.3023 26.4203 11.0748 -173.5954 161.4192 -23.251 160.0246 -77.5311 35.7536 -20.4071 102.0372 -144.6782 20.4252 144.6959 -102.0185 -160.007 -35.7363 77.5493 53.3482 174.67 -66.9552 -65.8552 55.4665 173.8413 177.6392 -61.0391 57.3357 -53.3451 65.8593 -177.6337 -174.667 -55.4626 61.0445 66.9591 -173.8365 -57.3295 -6.7889 114.4101 -129.2351 168.4105 -70.3906 45.9643 6.7845 129.2317 -114.4181 -168.4133 -45.9662 70.384 156.4215 35.191 -80.7206 35.2914 -85.9391 158.1493 -80.7414 158.0281 42.1165 -156.4433 80.6986 -35.2128 80.7201 -42.138 -158.0494 -35.3084 -158.1665 85.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9403 LenP2D= 30175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.22D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00162 0.00174 0.00230 0.00428 0.00496 0.00502 0.00539 0.00666 0.00894 0.01290 0.01567 0.01720 0.02683 0.03366 0.03640 0.03896 0.04074 0.04076 0.04382 0.04455 0.04546 0.04590 0.05002 0.05103 0.05289 0.05477 0.05533 0.05635 0.06060 0.06071 0.06240 0.06584 0.08127 0.08296 0.08706 0.08830 0.08900 0.08923 0.09032 0.09110 0.09192 0.09378 0.10157 0.12406 0.12580 0.12646 0.12721 0.12877 0.16302 0.17142 0.21892 0.21955 0.22016 0.22924 0.23067 0.23420 0.24976 0.25000 0.25001 0.25003 0.25075 0.25299 0.26095 0.26933 0.27669 0.29151 0.29568 0.29837 0.30636 0.31097 0.31123 0.31152 0.31235 0.31345 0.31622 0.31703 0.31710 0.31823 0.31839 0.31943 0.32049 0.32119 0.32161 0.32250 0.32369 0.32391 0.32490 0.32689 0.32711 0.32972 0.33643 0.35117 0.37837 0.44370 0.44502 0.73894 0.94605 0.96272 0.96696 0.97425 0.98295 RFO step: Lambda=-1.76303391D-08. 1 2 0.00097161 0.00000083 0.00000071 0.00000002 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 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 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 2.40644 2.40644 2.42716 2.43461 2.43461 2.42716 2.79395 2.79501 2.62602 2.79501 2.79394 2.62602 2.88932 2.88932 2.92404 2.09475 2.07866 2.92404 2.08263 2.09457 2.08263 2.09457 2.09475 2.07866 2.90517 2.90517 2.89514 2.09140 2.08909 2.89514 2.08909 2.09140 2.08703 2.07776 2.07776 2.08703 1.99355 2.20449 2.08459 1.99355 2.08460 2.20448 2.17668 2.03667 2.06926 2.17668 2.06927 2.03667 1.92409 1.90921 1.93078 1.90437 1.90631 1.88854 1.92790 1.87963 1.90542 1.93444 1.91171 1.90419 1.92790 1.87963 1.90542 1.93445 1.91171 1.90419 1.92409 1.90921 1.93077 1.90437 1.90631 1.88854 2.12208 2.11410 2.04699 2.12209 2.11411 2.04698 1.91166 1.92837 1.93664 1.89503 1.92522 1.86613 1.91166 1.93664 1.92837 1.92522 1.89504 1.86613 1.95110 1.86079 1.84854 1.92952 1.98568 1.88174 1.95110 1.84853 1.86079 1.98567 1.92953 1.88173 -0.95888 1.13523 -3.06924 2.14646 -2.04262 0.03610 0.96090 3.07564 -1.14223 -2.14715 -0.03240 2.03291 -3.07414 0.06298 0.02949 -3.11658 -0.96089 -3.07564 1.14223 2.14717 0.03242 -2.03289 0.95888 -1.13523 3.06924 -2.14648 2.04260 -0.03612 -0.02948 3.11656 3.07417 -0.06298 2.66223 -1.51048 0.49056 -0.51398 1.59649 -2.68566 0.51393 2.68560 -1.59656 -2.66230 -0.49063 1.51040 0.92189 3.00375 -1.17747 -1.17514 0.90672 3.00869 3.04682 -1.15451 0.94746 -0.92190 1.17513 -3.04682 -3.00375 -0.90672 1.15451 1.17747 -3.00869 -0.94746 -0.11781 1.96898 -2.24746 3.02823 -1.16817 0.89858 0.11782 2.24748 -1.96897 -3.02820 -0.89855 1.16820 2.81503 0.74498 -1.37523 0.70788 -1.36217 2.80080 -1.33168 2.88145 0.76124 -2.81507 1.37519 -0.74501 1.33164 -0.76128 -2.88149 -0.70792 -2.80084 1.36214 -0.00006 -0.00006 0.00002 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 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 0.00000 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00007 0.00003 0.00003 -0.00006 -0.00001 -0.00013 -0.00002 -0.00013 0.00009 0.00021 -0.00001 -0.00002 -0.00013 0.00008 -0.00013 0.00021 0.00000 0.00006 0.00001 -0.00021 0.00003 0.00013 -0.00001 0.00001 0.00006 0.00003 -0.00021 0.00014 -0.00001 0.00004 0.00003 -0.00053 -0.00047 -0.00049 0.00003 0.00006 0.00001 0.00051 0.00053 0.00049 0.00040 0.00045 -0.00014 -0.00009 -0.00003 -0.00006 -0.00001 -0.00052 -0.00055 -0.00050 0.00000 -0.00005 -0.00004 0.00053 0.00048 0.00049 0.00010 0.00011 -0.00046 -0.00044 -0.00142 -0.00164 -0.00146 -0.00146 -0.00169 -0.00150 0.00151 0.00155 0.00174 0.00141 0.00145 0.00164 0.00006 0.00009 0.00004 0.00004 0.00007 0.00002 0.00003 0.00006 0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00006 -0.00006 -0.00003 -0.00001 -0.00001 -0.00042 -0.00067 -0.00051 -0.00047 -0.00071 -0.00055 0.00042 0.00050 0.00067 0.00040 0.00049 0.00065 -0.00142 -0.00135 -0.00139 -0.00118 -0.00111 -0.00115 -0.00140 -0.00133 -0.00137 0.00143 0.00140 0.00135 0.00141 0.00138 0.00133 0.00118 0.00116 0.00111 2.40637 2.40637 2.42718 2.43465 2.43465 2.42719 2.79398 2.79498 2.62609 2.79498 2.79398 2.62609 2.88926 2.88926 2.92401 2.09475 2.07865 2.92401 2.08263 2.09458 2.08263 2.09458 2.09475 2.07865 2.90521 2.90521 2.89520 2.09142 2.08905 2.89520 2.08905 2.09142 2.08705 2.07774 2.07774 2.08705 1.99350 2.20453 2.08459 1.99350 2.08459 2.20453 2.17666 2.03673 2.06922 2.17666 2.06922 2.03673 1.92407 1.90921 1.93077 1.90443 1.90629 1.88853 1.92793 1.87963 1.90542 1.93445 1.91170 1.90415 1.92793 1.87963 1.90542 1.93445 1.91171 1.90415 1.92408 1.90921 1.93078 1.90442 1.90629 1.88853 2.12212 2.11414 2.04692 2.12212 2.11414 2.04692 1.91165 1.92825 1.93661 1.89490 1.92531 1.86634 1.91164 1.93662 1.92825 1.92531 1.89491 1.86633 1.95110 1.86085 1.84854 1.92931 1.98571 1.88187 1.95110 1.84854 1.86085 1.98571 1.92931 1.88187 -0.95889 1.13527 -3.06921 2.14593 -2.04309 0.03561 0.96093 3.07570 -1.14222 -2.14664 -0.03187 2.03340 -3.07374 0.06343 0.02935 -3.11667 -0.96093 -3.07570 1.14222 2.14665 0.03188 -2.03339 0.95888 -1.13528 3.06920 -2.14595 2.04308 -0.03563 -0.02938 3.11668 3.07371 -0.06342 2.66082 -1.51212 0.48910 -0.51545 1.59481 -2.68716 0.51544 2.68716 -1.59482 -2.66090 -0.48918 1.51203 0.92195 3.00384 -1.17743 -1.17509 0.90679 3.00871 3.04685 -1.15445 0.94747 -0.92195 1.17510 -3.04685 -3.00383 -0.90679 1.15445 1.17744 -3.00870 -0.94746 -0.11823 1.96831 -2.24797 3.02777 -1.16888 0.89803 0.11824 2.24798 -1.96830 -3.02780 -0.89806 1.16885 2.81361 0.74362 -1.37663 0.70670 -1.36328 2.79965 -1.33308 2.88012 0.75987 -2.81365 1.37659 -0.74366 1.33304 -0.75991 -2.88016 -0.70674 -2.79969 1.36325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.006156 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.074425e-08 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 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 15 16 9 10 9 10 11 12 15 13 14 16 19 20 13 21 22 14 23 24 25 26 27 28 17 18 19 29 30 20 31 32 33 34 35 36 1.2734 1.2734 1.2844 1.2883 1.2883 1.2844 1.4785 1.4791 1.3896 1.4791 1.4785 1.3896 1.529 1.529 1.5473 1.1085 1.1 1.5473 1.1021 1.1084 1.1021 1.1084 1.1085 1.1 1.5374 1.5374 1.532 1.1067 1.1055 1.532 1.1055 1.1067 1.1044 1.0995 1.0995 1.1044 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 12 13 13 14 3 3 5 4 4 6 7 7 7 13 13 21 7 7 7 14 14 23 8 8 8 11 11 25 8 8 8 12 12 27 1 1 7 2 2 8 15 15 15 19 19 29 16 16 16 20 20 31 9 9 9 17 17 33 10 10 10 18 18 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 15 15 14 16 16 5 19 19 6 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 17 17 8 18 18 19 29 30 29 30 30 20 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 114.222 126.3078 119.4384 114.2222 119.4386 126.3075 124.7145 116.6929 118.5599 124.7144 118.5603 116.6925 110.2424 109.3897 110.6254 109.1125 109.2236 108.2054 110.4603 107.6947 109.1727 110.8355 109.5328 109.102 110.4604 107.6948 109.1727 110.8355 109.5327 109.102 110.2423 109.3898 110.6253 109.1126 109.2236 108.2054 121.5865 121.1293 117.2838 121.5866 121.1294 117.2835 109.53 110.4877 110.9611 108.5774 110.3072 106.9214 109.5299 110.9611 110.4877 110.3072 108.5777 106.9212 111.7897 106.6154 105.9133 110.5534 113.7709 107.8156 111.7901 105.9132 106.6153 113.7707 110.5537 107.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 7 7 7 2 2 2 8 8 8 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 21 22 13 21 22 14 23 24 14 23 24 1 17 1 17 11 25 26 11 25 26 12 27 28 12 27 28 2 18 2 18 17 33 34 17 33 34 18 35 36 18 35 36 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 19 29 30 19 29 30 20 31 32 20 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 -54.9397 65.0439 -175.8544 122.9831 -117.0334 2.0683 55.0554 176.2214 -65.4449 -123.0226 -1.8565 116.4771 -176.1353 3.6085 1.6894 -178.5667 -55.055 -176.2212 65.4452 123.024 1.8578 -116.4758 54.9397 -65.044 175.8542 -122.9842 117.0321 -2.0696 -1.6892 178.5659 176.1367 -3.6082 152.5347 -86.5441 28.1068 -29.4489 91.4723 -153.8768 29.4459 153.8737 -91.476 -152.5387 -28.1109 86.5394 52.8204 172.102 -67.4642 -67.3303 51.9513 172.3851 174.5699 -66.1485 54.2853 -52.8209 67.33 -174.57 -172.1023 -51.9514 66.1485 67.4638 -172.3853 -54.2854 -6.7498 112.814 -128.7701 173.505 -66.9312 51.4848 6.7506 128.7709 -112.8135 -173.5032 -51.483 66.9327 161.2892 42.684 -78.7951 40.5585 -78.0467 160.4742 -76.2998 165.095 43.6159 -161.2918 78.7926 -42.6861 76.2972 -43.6184 -165.0971 -40.5609 -160.4765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.13019999999983 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272.13019999999983 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061790 0.000000 5.062034 10.403519 0.000000 8.808738 4.767114 13.383350 0.000000 4.767066 8.808703 2.279081 12.278784 0.000000 10.403527 5.062019 14.759605 2.279080 13.383273 0.000000 2.325186 4.858631 6.113646 7.275250 5.151083 8.696253 0.000000 4.858611 2.325188 8.696220 5.151112 7.275176 6.113650 2.855960 0.000000 4.201563 9.185593 1.284400 12.280840 1.288339 13.578179 5.012088 7.486709 0.000000 9.185599 4.201577 13.578199 1.288339 12.280788 1.284400 7.486749 5.012097 12.417241 0.000000 3.711119 3.930863 6.569110 7.196847 5.280136 8.370158 1.478493 2.486335 5.409095 7.219802 0.000000 2.791207 4.627769 7.365006 6.090042 6.524440 7.678057 1.479056 2.482589 6.315480 6.440604 2.483526 0.000000 4.627757 2.791214 7.678019 6.524487 6.089983 7.365005 2.482591 1.479057 6.440569 6.315495 1.547336 2.923220 0.000000 3.930837 3.711118 8.370123 5.280144 7.196755 6.569117 2.486334 1.478492 7.219751 5.409094 2.929008 1.547336 2.483527 0.000000 1.273432 6.193375 4.891447 8.532070 4.199219 10.002096 1.389632 4.146341 3.852551 8.791870 2.559321 2.477708 3.630228 3.575525 0.000000 6.193361 1.273433 10.002074 4.199250 8.532009 4.891447 4.146349 1.389632 8.791843 3.852561 3.575539 3.630231 2.477710 2.559317 5.485435 0.000000 2.451375 6.840755 3.659378 9.766852 2.804321 11.108677 2.500625 5.069090 2.534546 9.926779 2.976029 3.873554 4.139897 4.827353 1.537351 6.368057 0.000000 6.840730 2.451377 11.108652 2.804321 9.766772 3.659393 5.069094 2.500622 9.926740 2.534551 4.827365 4.139897 3.873554 2.976017 6.368050 1.537351 7.465998 0.000000 2.734854 8.342979 2.398275 11.029696 2.425078 12.462809 3.790933 6.469710 1.528964 11.265286 4.486006 4.978516 5.624684 6.026221 2.507062 7.804471 1.532045 8.813253 0.000000 8.342960 2.734855 12.462791 2.425083 11.029622 2.398271 6.469723 3.790928 11.265256 1.528964 6.026245 5.624692 4.978516 4.485992 7.804472 2.507060 8.813264 1.532044 10.212750 0.000000 4.327812 3.797319 7.156862 6.852148 6.053792 8.118985 2.122004 2.791115 6.084454 6.949035 1.108493 2.782326 2.178581 3.357938 3.246089 3.566927 3.672751 4.753591 5.128115 5.836779 0.000000 3.956107 4.636808 5.847005 8.248662 4.422765 9.324799 2.131114 3.428236 4.679336 8.210626 1.099977 3.429838 2.173709 3.910983 2.690598 4.474589 2.488831 5.821733 4.006696 6.950751 1.789021 0.000000 2.271803 5.648955 7.234417 6.598142 6.632193 8.289981 2.095968 3.438385 6.274753 7.061073 3.406602 1.102083 3.898123 2.195890 2.502421 4.573861 4.034805 4.871158 4.845172 6.388405 3.771425 4.216881 0.000000 3.517676 4.558755 7.926801 5.613293 7.217856 7.369618 2.119658 2.794108 6.940218 6.095045 2.782380 1.108397 3.356456 2.183952 3.173542 3.632550 4.465100 4.019364 5.581514 5.405448 2.622430 3.786264 1.800731 0.000000 5.648948 2.271813 8.289949 6.632250 6.598106 7.234414 3.438387 2.095969 7.061051 6.274775 2.195891 3.898121 1.102083 3.406603 4.573862 2.502425 4.871166 4.034810 6.388407 4.845179 2.475605 2.563483 4.926932 4.137198 0.000000 4.558738 3.517668 7.369549 7.217870 5.613189 7.926773 2.794112 2.119659 6.094976 6.940204 2.183950 3.356461 1.108397 2.782385 3.632543 3.173536 4.019351 4.465090 5.405417 5.581491 3.091850 2.470248 4.137207 4.055058 1.800731 0.000000 3.797278 4.327804 8.118923 6.053761 6.852016 7.156840 2.791112 2.122005 6.948952 6.084421 3.357939 2.178582 2.782332 1.108494 3.566906 3.246081 4.753566 3.672728 5.836731 5.128079 4.053385 4.150971 2.475606 3.091853 3.771431 2.622440 0.000000 4.636783 3.956100 9.324772 4.422750 8.248571 5.847016 3.428235 2.131111 8.210578 4.679326 3.910982 2.173709 3.429838 1.099978 4.474578 2.690589 5.821723 2.488812 6.950730 4.006675 4.150970 4.942912 2.563481 2.470250 4.216879 3.786268 1.789022 0.000000 3.132328 6.610331 3.888651 9.919135 2.359851 11.062304 2.856410 4.948999 2.620355 9.939876 3.006137 4.251033 3.843795 4.881198 2.186162 6.232105 1.106723 7.430955 2.156931 8.721876 3.891256 2.332354 4.522438 4.964727 4.500927 3.485205 4.652579 5.945564 0.000000 3.221393 6.741231 3.908084 9.805033 3.183365 11.159628 2.758106 5.230484 2.925731 9.971042 2.848208 4.171740 4.213794 5.202317 2.191242 6.413301 1.105498 7.585210 2.178274 8.848303 3.268098 2.210383 4.508854 4.521655 4.763868 4.320096 5.331167 6.182010 1.777407 0.000000 6.741158 3.221398 11.159548 3.183312 9.804891 3.908107 5.230453 2.758090 9.970946 2.925716 5.202302 4.213759 4.171725 2.848168 6.413251 2.191242 7.585167 1.105498 8.848239 2.178274 5.331164 6.181993 4.763823 4.320077 4.508852 4.521631 3.268046 2.210339 7.503371 7.859600 0.000000 6.610338 3.132326 11.062323 2.359886 9.919096 3.888685 4.949023 2.856417 9.939878 2.620383 4.881223 3.843817 4.251043 3.006147 6.232124 2.186162 7.430981 1.106723 8.721900 2.156934 4.652611 5.945587 4.500943 3.485237 4.522443 4.964732 3.891258 2.332355 7.559571 7.503433 1.777403 0.000000 2.406090 8.619320 2.855719 11.046041 2.918385 12.486602 3.992922 6.578921 2.126768 11.301248 4.920435 4.974088 5.888842 5.935169 2.624658 7.956353 2.180581 8.846631 1.104408 10.299400 5.664831 4.598260 4.640505 5.708428 6.763910 5.548246 5.592137 6.798499 2.623771 3.085826 8.747063 8.765671 0.000000 3.015754 8.873179 2.467759 11.302535 3.245250 12.873509 4.206030 7.020035 2.113881 11.641288 4.961958 5.288929 6.260446 6.523943 2.956546 8.318490 2.216761 9.265523 1.099502 10.669341 5.410604 4.554468 5.089302 5.721374 7.009258 6.195239 6.467891 7.373354 3.085694 2.478154 9.361530 9.052389 1.780916 0.000000 8.873119 3.015724 12.873424 3.245244 11.302390 2.467766 7.020011 4.205997 11.641192 2.113879 6.523927 6.260426 5.288891 4.961919 8.318448 2.956521 9.265484 2.216759 10.669285 1.099502 6.467903 7.373331 7.009230 6.195245 5.089272 5.721308 5.410539 4.554435 9.052312 9.361547 2.478164 3.085700 10.717648 11.215437 0.000000 8.619343 2.406117 12.486642 2.918416 11.046037 2.855679 6.578969 3.992943 11.301280 2.126768 5.935229 5.888877 4.974120 4.920445 7.956395 2.624677 8.846689 2.180585 10.299454 1.104408 5.592220 6.798559 6.763934 5.548297 4.640542 5.708439 5.664825 4.598255 8.765693 8.747175 3.085832 2.623766 10.502169 10.717756 1.780911 0.000000 1.2176029 0.0903591 0.0858623 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9253 LenP2D= 29581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.07D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 213 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1058.94900342684 -1058.89963264197 0.049370784874 -1054.22532090629 4.674311735677 -1058.96898632334 -4.743665417047 -1059.42566963137 -0.456683308033 -1058.73282801175 0.692841619627 -1059.48043854121 -0.747610529462 -1059.54276500929 -0.062326468085 -1059.55030590317 -0.007540893879 -1059.55596150152 -0.005655598348 -1059.55603369992 -0.000072198399 -1059.55605794664 -0.000024246723 -1059.55607840602 -0.000020459378 -1059.55608339701 -0.000004990995 -1059.55617552439 -0.000092127380 -1059.55617191157 0.000003612829 -1059.55617602788 -0.000004116313 -1059.55617609845 -0.000000070572 -1059.55617615754 -0.000000059085 -1059.55617618408 -0.000000026540 -1059.55617618528 -0.000000001206 -1059.55617618531 -0.000000000026 -1059.55617618532 -0.000000000011 -1059.55617619 23 1.056087814175e+03 -5.590984992789e+03 1.919696622046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01825880e-04 4.05455366e-05 -6.22410308e-04 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 8 8 8 8 8 8 7 7 7 7 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 -0.014751731 -0.063812833 0.029415689 0.014750690 0.063812095 -0.029418916 -0.091965965 -0.032163212 -0.007769116 -0.027828847 -0.086597525 -0.033797833 0.027841950 0.086583161 0.033809566 0.091953050 0.032170393 0.007799154 0.000606255 0.006112289 0.010245384 -0.000605088 -0.006112640 -0.010249415 0.050552738 -0.047596760 -0.023304712 -0.050555464 0.047611320 0.023272473 -0.000545287 -0.000136505 -0.012226315 -0.003822111 -0.010961291 -0.007268161 0.003816777 0.010960980 0.007269174 0.000549626 0.000134483 0.012228240 0.021802304 0.045918399 -0.031312919 -0.021801374 -0.045914579 0.031309682 -0.000029333 0.015974729 -0.000377875 0.000035355 -0.015989681 0.000389291 0.012506572 -0.023947089 -0.003028307 -0.012509322 0.023944110 0.003016184 -0.001101243 0.000825732 0.006363428 0.002474174 -0.004353016 0.002709147 0.000186058 0.011053823 -0.000898313 0.000330948 0.002356147 0.003336269 -0.000185760 -0.011051645 0.000898693 -0.000331701 -0.002355154 -0.003337944 0.001099384 -0.000828226 -0.006361857 -0.002478696 0.004354246 -0.002704390 -0.003269545 -0.006106762 -0.003277450 0.000797018 -0.001647099 0.002953666 -0.000794037 0.001653998 -0.002956349 0.003268743 0.006109855 0.003267821 -0.001834281 0.010348032 -0.005096095 -0.002279157 0.008167957 0.006391635 0.002280637 -0.008173487 -0.006390624 0.001836664 -0.010344244 0.005101095 0.091965965 0.025480490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.59477890715 -1059.59480455457 -0.000025647419 -1059.59480465665 -0.000000102085 -1059.59480473930 -0.000000082651 -1059.59480482428 -0.000000084972 -1059.59480488281 -0.000000058538 -1059.59480488354 -0.000000000722 -1059.59480488363 -0.000000000088 -1059.59480488366 -0.000000000039 -1059.59480488 9 1.055041416130e+03 -5.523725511356e+03 1.886800896075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816431 -18.816431 -18.815530 -18.815530 -18.760062 -18.760061 -14.219958 -14.219957 -14.065383 -14.065379 -10.031213 -10.031213 -9.974890 -9.974885 -9.974807 -9.974806 -9.965066 -9.965062 -9.947495 -9.947492 -1.123987 -1.123986 -0.977496 -0.974207 -0.970266 -0.970250 -0.906994 -0.871094 -0.779290 -0.778962 -0.746159 -0.717716 -0.686078 -0.672756 -0.630439 -0.614686 -0.568336 -0.555737 -0.544537 -0.509051 -0.504723 -0.496917 -0.491796 -0.491634 -0.472499 -0.470166 -0.462626 -0.461529 -0.456100 -0.452952 -0.445691 -0.443502 -0.429734 -0.422970 -0.399442 -0.393065 -0.380587 -0.378619 -0.378296 -0.366587 -0.359673 -0.358713 -0.357706 -0.342457 -0.338538 -0.333252 -0.284003 -0.283999 -0.265922 -0.265914 -0.252581 -0.252490 -0.250396 -0.234276 -0.230945 -0.225999 -0.137701 -0.137657 -0.056305 -0.048850 0.034492 0.036026 0.044115 0.049157 0.050508 0.057975 0.065677 0.068159 0.077980 0.078537 0.084356 0.100874 0.102960 0.107505 0.123155 0.123883 0.128758 0.131868 0.141113 0.142040 0.146989 0.150427 0.152247 0.153798 0.169255 0.172952 0.177426 0.180794 0.184391 0.191462 0.201297 0.208796 0.225556 0.229229 0.236083 0.236257 0.248949 0.263034 0.264048 0.270772 0.271016 0.277560 0.288838 0.290420 0.303960 0.306038 0.322492 0.324469 0.335529 0.357979 0.359344 0.366025 0.381802 0.401047 0.415311 0.416237 0.423158 0.450337 0.458078 0.458125 0.462843 0.472451 0.482773 0.489932 0.501384 0.504652 0.512723 0.526025 0.535903 0.539859 0.551591 0.590205 0.595354 0.600100 0.606163 0.617738 0.618762 0.642324 0.659530 0.668374 0.696971 0.714564 0.723152 0.738129 0.743236 0.743498 0.768586 0.779782 0.785301 0.790750 0.807642 0.818517 0.818789 0.830658 0.844819 0.877809 0.886656 0.891773 0.904335 0.907448 0.909351 0.953969 0.962450 0.970807 1.007134 1.019174 1.019220 1.037078 1.067759 1.086368 1.107194 1.121548 1.124285 1.135013 1.161220 1.182384 1.194427 1.206543 1.222552 1.250944 1.258813 1.371168 1.386997 1.427544 1.462106 1.498126 1.539823 1.541839 1.649988 1.657584 1.702345 1.704140 22.373242 22.377943 22.464448 22.516349 22.524478 22.526948 22.575175 22.610887 22.615952 22.628250 31.239493 31.240718 31.463530 31.494446 41.429318 41.429346 41.518832 41.519456 41.529279 41.534365 29.116841 29.116844 29.116934 29.116934 29.117656 29.117744 22.048270 22.048302 22.045899 22.046455 15.958563 15.958588 15.957366 15.957775 15.955939 15.955954 15.957066 15.957428 15.955044 15.955379 2.515902 2.515942 2.342444 2.438782 2.832232 2.830817 2.012421 2.176049 1.655912 1.640740 1.503244 1.752489 1.837208 1.730615 1.648888 1.771839 1.814875 2.121324 1.786619 1.452620 1.572847 1.512071 1.686696 1.619480 1.688865 1.466549 1.674997 1.592738 2.041886 1.711914 1.692950 1.585055 1.357826 1.655255 1.325447 1.752520 1.471880 1.496097 1.582266 1.326137 1.432462 1.198956 1.875548 1.801834 1.417225 1.525417 2.473058 2.473122 2.372561 2.372936 2.563182 2.532470 2.063246 2.358353 2.399485 2.005432 2.790386 2.790389 2.108770 2.121439 2.415341 2.459950 1.935382 1.136249 1.657386 1.339574 1.311397 1.493154 1.661658 1.465560 1.678553 1.679075 1.129248 1.276888 1.379105 1.487693 1.910717 1.675689 2.228426 1.877403 1.499444 1.870698 1.636706 1.561975 1.392968 1.349871 1.687056 1.783868 1.923144 1.861099 1.181265 1.945216 1.784020 1.161940 1.816242 2.166481 1.620646 1.686351 2.253341 1.948038 1.746144 1.883054 1.958610 2.356436 2.098952 1.561714 2.124814 2.147781 2.273366 1.620713 1.811789 2.069728 2.714762 2.287970 3.194182 2.088492 2.402776 2.085093 2.141549 1.667315 2.364209 2.664447 3.136785 2.806445 2.235469 2.391017 2.399166 2.156737 2.150609 2.195954 2.131016 2.426827 2.408635 2.359920 2.332929 2.326303 2.454139 2.381150 2.569583 2.581992 2.488909 2.347117 2.439791 1.989098 2.323416 2.267624 2.653040 2.375767 2.376978 2.654770 2.587498 2.737521 2.866188 2.695647 2.633253 2.853575 2.785679 2.848728 2.956565 2.875023 2.882093 2.770849 2.799969 2.741560 2.789389 2.890132 2.874383 2.604312 2.790079 3.038084 2.688642 2.895385 2.786767 2.751448 2.826734 3.061807 3.155739 2.858061 2.949018 2.863898 2.809666 3.531761 3.253850 3.221404 2.999078 3.790605 4.867560 4.810186 5.171836 5.180083 5.279008 5.274265 57.407824 57.407818 57.407996 57.406390 57.403940 57.409854 57.376562 57.381905 57.385144 57.386744 80.073291 80.073299 80.071931 80.073233 105.851562 105.851557 105.841654 105.840770 105.843842 105.843893 1.055041416130D+03 PT5843.100S 2018-01-21T15:15:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N N N 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 -0.242597 -0.242596 -0.172539 -0.189982 -0.189983 -0.172549 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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 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 N 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0.03797 0.04550 0.15626 1.17420 0.81419 0.72187 0.66485 0.84581 0.91162 0.94526 0.08913 0.15335 0.20545 1.17420 0.81419 0.72187 0.66485 0.84581 0.91162 0.94526 0.08913 0.15334 0.20545 1.17435 0.81409 0.74369 0.64506 0.79939 0.84968 0.97933 0.04540 0.08632 0.23420 1.17435 0.81409 0.74369 0.64506 0.79939 0.84969 0.97933 0.04540 0.08632 0.23420 0.51102 0.24718 0.51579 0.24107 0.50327 0.22178 0.51148 0.25806 0.50327 0.22178 0.51148 0.25806 0.51102 0.24718 0.51579 0.24107 0.50135 0.22242 0.50918 0.23995 0.50918 0.23995 0.50135 0.22242 0.49970 0.20288 0.50771 0.22236 0.50771 0.22236 0.49971 0.20288 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 O O O O O O N N N N 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 -0.287458 -0.287457 -0.191324 -0.214926 -0.214928 -0.191323 -0.132605 -0.132605 0.139477 0.139475 -0.384204 -0.380127 -0.380125 -0.384202 0.263598 0.263597 -0.525724 -0.525724 -0.371519 -0.371520 0.241807 0.243141 0.274951 0.230465 0.274951 0.230465 0.241808 0.243141 0.276233 0.250865 0.250864 0.276232 0.297414 0.269934 0.269935 0.297414 0.00000 -4.79457555e-05 -1.22721297e-05 -1.01970592e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0000 -0.0003 0.0003 -199.0766 -131.1610 -112.5205 3.7367 12.7426 -2.5070 -51.4905 16.4251 35.0655 3.7367 12.7426 -2.5070 -0.7929 -0.9103 -4.0848 -0.1566 -0.4524 -2.3853 0.1626 -0.3219 -1.5988 0.0737 -18479.0356 -1036.3392 -271.4494 634.6779 328.4076 -118.6301 -17.9607 104.9580 -23.9999 -2544.6712 -2104.9997 -205.4191 -144.2057 86.4684 4.3083 0 -1059.5948049 5.52E-9 1.719E-5 -38.2819558,12.2116358,26.07032,2.7781674,9.4738137,-1.863915 C01 [X(C10H16N4O6)] -0.0000479 -0.0000123 -0.000102 @ 0.000003351 0.000055675 -0.000007139 -0.000003735 -0.000056602 0.000006483 -0.000015416 0.000003425 -0.000005540 -0.000011549 -0.000038902 -0.000017526 0.000010803 0.000039095 0.000018447 0.000015633 -0.000003905 0.000006331 0.000007639 -0.000001525 -0.000003220 -0.000007911 0.000002243 0.000002917 0.000005080 -0.000029994 -0.000010338 -0.000004718 0.000031026 0.000008225 0.000009423 0.000008149 -0.000000393 -0.000002485 0.000013026 0.000010781 0.000002615 -0.000013501 -0.000010401 -0.000009296 -0.000008743 -0.000000263 -0.000018185 -0.000073428 0.000028347 0.000018576 0.000074447 -0.000026361 0.000005935 0.000034226 -0.000006952 -0.000005519 -0.000034182 0.000006323 -0.000014322 -0.000012517 0.000006095 0.000014214 0.000012445 -0.000005323 -0.000000645 -0.000005937 -0.000007001 0.000000489 -0.000002950 -0.000005265 -0.000002400 -0.000001340 0.000004859 0.000001443 -0.000006740 0.000001661 0.000002415 0.000001367 -0.000004917 -0.000001254 0.000006797 -0.000001545 0.000000615 0.000005937 0.000006753 -0.000001105 0.000002805 0.000005346 -0.000002810 -0.000003569 0.000004530 0.000004223 -0.000014617 -0.000002594 -0.000003846 0.000014925 0.000002722 0.000003036 0.000003324 -0.000004837 0.000006654 0.000006536 0.000010318 0.000000802 0.000002141 0.000005485 -0.000000893 -0.000002266 -0.000005392 -0.000006857 -0.000006872 -0.000010614 272.13019999999983 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242939 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H16N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.13019999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4419.inp" -scrdir="/scratch/" chk=000242939-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242939 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000053 0.069073 0.018606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.649732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.2883984159 232 544 232 76 76 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 36 36 36 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 0 272.13019999999983 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061790 0.000000 5.062034 10.403519 0.000000 8.808738 4.767114 13.383350 0.000000 4.767065 8.808703 2.279081 12.278784 0.000000 10.403526 5.062019 14.759604 2.279080 13.383272 0.000000 2.325186 4.858631 6.113646 7.275249 5.151082 8.696253 0.000000 4.858611 2.325188 8.696220 5.151112 7.275176 6.113649 2.855960 0.000000 4.201563 9.185593 1.284400 12.280839 1.288339 13.578178 5.012088 7.486709 0.000000 9.185600 4.201577 13.578199 1.288340 12.280787 1.284399 7.486749 5.012097 12.417241 0.000000 3.711119 3.930863 6.569110 7.196847 5.280135 8.370157 1.478493 2.486336 5.409095 7.219802 0.000000 2.791207 4.627769 7.365006 6.090041 6.524440 7.678056 1.479056 2.482589 6.315480 6.440604 2.483526 0.000000 4.627757 2.791214 7.678019 6.524488 6.089982 7.365005 2.482591 1.479057 6.440569 6.315495 1.547337 2.923221 0.000000 3.930837 3.711118 8.370124 5.280143 7.196755 6.569117 2.486334 1.478492 7.219751 5.409093 2.929009 1.547336 2.483528 0.000000 1.273433 6.193375 4.891447 8.532070 4.199219 10.002096 1.389632 4.146341 3.852550 8.791871 2.559321 2.477708 3.630228 3.575526 0.000000 6.193360 1.273432 10.002073 4.199250 8.532008 4.891447 4.146348 1.389632 8.791842 3.852561 3.575538 3.630230 2.477710 2.559317 5.485435 0.000000 2.451375 6.840755 3.659377 9.766852 2.804321 11.108677 2.500625 5.069091 2.534546 9.926779 2.976029 3.873555 4.139897 4.827354 1.537351 6.368057 0.000000 6.840730 2.451376 11.108651 2.804322 9.766771 3.659393 5.069094 2.500621 9.926740 2.534551 4.827364 4.139896 3.873554 2.976016 6.368050 1.537352 7.465998 0.000000 2.734853 8.342979 2.398275 11.029696 2.425078 12.462808 3.790933 6.469710 1.528964 11.265286 4.486007 4.978517 5.624684 6.026222 2.507061 7.804471 1.532045 8.813253 0.000000 8.342961 2.734855 12.462791 2.425084 11.029622 2.398270 6.469723 3.790928 11.265256 1.528964 6.026245 5.624693 4.978516 4.485992 7.804472 2.507061 8.813264 1.532044 10.212750 0.000000 4.327812 3.797319 7.156861 6.852147 6.053792 8.118985 2.122003 2.791115 6.084455 6.949035 1.108493 2.782326 2.178581 3.357938 3.246089 3.566926 3.672751 4.753590 5.128115 5.836779 0.000000 3.956106 4.636808 5.847005 8.248662 4.422765 9.324798 2.131114 3.428237 4.679336 8.210625 1.099977 3.429838 2.173709 3.910983 2.690597 4.474588 2.488831 5.821732 4.006696 6.950751 1.789021 0.000000 2.271804 5.648955 7.234417 6.598142 6.632192 8.289981 2.095968 3.438385 6.274753 7.061073 3.406602 1.102082 3.898122 2.195889 2.502421 4.573860 4.034805 4.871158 4.845172 6.388405 3.771424 4.216881 0.000000 3.517676 4.558755 7.926800 5.613293 7.217856 7.369617 2.119659 2.794108 6.940218 6.095046 2.782380 1.108397 3.356456 2.183952 3.173542 3.632550 4.465101 4.019364 5.581514 5.405448 2.622430 3.786264 1.800732 0.000000 5.648948 2.271813 8.289949 6.632249 6.598106 7.234413 3.438387 2.095969 7.061052 6.274774 2.195891 3.898120 1.102083 3.406603 4.573862 2.502424 4.871166 4.034809 6.388408 4.845178 2.475605 2.563483 4.926931 4.137198 0.000000 4.558739 3.517667 7.369549 7.217870 5.613189 7.926773 2.794112 2.119659 6.094976 6.940204 2.183950 3.356462 1.108396 2.782385 3.632544 3.173535 4.019352 4.465089 5.405418 5.581491 3.091850 2.470247 4.137207 4.055059 1.800730 0.000000 3.797279 4.327804 8.118922 6.053761 6.852015 7.156840 2.791112 2.122004 6.948951 6.084421 3.357938 2.178582 2.782331 1.108494 3.566906 3.246081 4.753567 3.672728 5.836731 5.128080 4.053384 4.150970 2.475606 3.091853 3.771430 2.622440 0.000000 4.636783 3.956099 9.324772 4.422750 8.248570 5.847015 3.428235 2.131111 8.210578 4.679326 3.910982 2.173708 3.429837 1.099977 4.474578 2.690589 5.821723 2.488812 6.950730 4.006675 4.150969 4.942911 2.563481 2.470250 4.216879 3.786267 1.789022 0.000000 3.132328 6.610331 3.888650 9.919135 2.359850 11.062304 2.856411 4.949000 2.620355 9.939876 3.006138 4.251034 3.843795 4.881199 2.186162 6.232105 1.106724 7.430955 2.156932 8.721876 3.891257 2.332354 4.522438 4.964728 4.500928 3.485206 4.652579 5.945564 0.000000 3.221393 6.741231 3.908084 9.805032 3.183365 11.159628 2.758106 5.230484 2.925731 9.971042 2.848208 4.171740 4.213793 5.202318 2.191242 6.413300 1.105498 7.585210 2.178275 8.848303 3.268098 2.210383 4.508854 4.521655 4.763868 4.320096 5.331166 6.182010 1.777408 0.000000 6.741159 3.221398 11.159548 3.183313 9.804891 3.908107 5.230454 2.758090 9.970946 2.925716 5.202302 4.213759 4.171725 2.848168 6.413252 2.191243 7.585167 1.105499 8.848240 2.178274 5.331164 6.181994 4.763823 4.320077 4.508852 4.521631 3.268046 2.210339 7.503371 7.859600 0.000000 6.610338 3.132326 11.062323 2.359886 9.919096 3.888684 4.949023 2.856417 9.939878 2.620383 4.881222 3.843816 4.251043 3.006146 6.232124 2.186162 7.430981 1.106723 8.721900 2.156935 4.652610 5.945587 4.500943 3.485237 4.522443 4.964732 3.891259 2.332356 7.559572 7.503433 1.777404 0.000000 2.406090 8.619320 2.855719 11.046041 2.918385 12.486601 3.992922 6.578921 2.126768 11.301248 4.920435 4.974089 5.888842 5.935169 2.624658 7.956353 2.180581 8.846631 1.104408 10.299400 5.664831 4.598260 4.640505 5.708428 6.763910 5.548246 5.592137 6.798498 2.623771 3.085826 8.747063 8.765671 0.000000 3.015753 8.873179 2.467759 11.302535 3.245250 12.873508 4.206030 7.020035 2.113881 11.641287 4.961958 5.288929 6.260445 6.523943 2.956545 8.318489 2.216760 9.265522 1.099501 10.669341 5.410604 4.554467 5.089302 5.721374 7.009258 6.195239 6.467891 7.373353 3.085694 2.478154 9.361530 9.052388 1.780916 0.000000 8.873119 3.015723 12.873424 3.245244 11.302390 2.467766 7.020011 4.205997 11.641192 2.113879 6.523927 6.260426 5.288891 4.961919 8.318448 2.956522 9.265484 2.216759 10.669285 1.099502 6.467903 7.373331 7.009230 6.195245 5.089272 5.721308 5.410540 4.554436 9.052313 9.361547 2.478164 3.085700 10.717648 11.215437 0.000000 8.619344 2.406117 12.486642 2.918417 11.046037 2.855679 6.578970 3.992943 11.301280 2.126767 5.935230 5.888877 4.974121 4.920445 7.956396 2.624677 8.846690 2.180585 10.299454 1.104407 5.592220 6.798559 6.763935 5.548297 4.640542 5.708439 5.664825 4.598255 8.765693 8.747175 3.085832 2.623766 10.502169 10.717756 1.780911 0.000000 C10H16N4O6 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 0 272.13019999999983 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,15,16,7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:36O1O1O1O1O1O1NNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;s7;s7;s8s11;s8s12;s1s7;s2s8;s15;s16;s9s17;s10s18;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2176029 0.0903591 0.0858623 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= 11628 NPrTT= 59808 LenC2= 9253 LenP2D= 29581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.07D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 209 212 213 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1058.92422894007 -1058.90373659481 0.020492345265 -1054.29645969490 4.607276899907 -1058.92527754975 -4.628817854848 -1059.26460162564 -0.339324075899 -1059.21672405220 0.047877573443 -1059.46602404877 -0.249299996567 -1059.54321617317 -0.077192124403 -1059.59021568800 -0.046999514828 -1059.59435478829 -0.004139100288 -1059.59486002503 -0.000505236745 -1059.59488207564 -0.000022050605 -1059.59484572392 0.000036351717 -1059.59479125139 0.000054472529 -1059.59484752040 -0.000056269004 -1059.59485064763 -0.000003127234 -1059.59485139644 -0.000000748807 -1059.59485143874 -0.000000042302 -1059.59485144756 -0.000000008825 -1059.59485144811 -0.000000000543 -1059.59485144807 0.000000000037 -1059.59485144825 -0.000000000176 -1059.59485144826 -0.000000000015 -1059.59485145 23 1.055041185091e+03 -5.523725241113e+03 1.886800806158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605218. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.55D+02 8.17D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.41D+02 5.04D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.15D-01 1.08D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.68D-04 2.31D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.03D-08 1.97D-05. 7 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.25D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.48D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.83D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.189 -13.692 148.412 -2.519 1.401 103.866 365.623 -88.539 344.996 -22.653 20.537 200.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.100S 2018-01-21T15:26:06.000+01:00 -18.81643 -18.81643 -18.81553 -18.81553 -18.76006 -18.76006 -14.21996 -14.21996 -14.06539 -14.06539 -10.03122 -10.03122 -9.97489 -9.97489 -9.97481 -9.97481 -9.96507 -9.96506 -9.94750 -9.94749 -1.12399 -1.12399 -0.97750 -0.97421 -0.97027 -0.97025 -0.90700 -0.87109 -0.77929 -0.77896 -0.74616 -0.71772 -0.68608 -0.67276 -0.63044 -0.61469 -0.56834 -0.55574 -0.54454 -0.50905 -0.50472 -0.49692 -0.49180 -0.49163 -0.47250 -0.47017 -0.46263 -0.46153 -0.45610 -0.45295 -0.44569 -0.44350 -0.42974 -0.42297 -0.39944 -0.39307 -0.38058 -0.37862 -0.37830 -0.36659 -0.35967 -0.35871 -0.35771 -0.34246 -0.33854 -0.33325 -0.28400 -0.28400 -0.26592 -0.26591 -0.25258 -0.25249 -0.25040 -0.23428 -0.23095 -0.22600 -0.13770 -0.13766 -0.05631 -0.04885 0.03449 0.03603 0.04412 0.04916 0.05050 0.05796 0.06567 0.06816 0.07798 0.07854 0.08435 0.10087 0.10295 0.10749 0.12314 0.12388 0.12876 0.13187 0.14112 0.14204 0.14698 0.15043 0.15224 0.15379 0.16926 0.17294 0.17742 0.18079 0.18439 0.19146 0.20129 0.20880 0.22555 0.22920 0.23608 0.23625 0.24893 0.26302 0.26404 0.27078 0.27101 0.27753 0.28883 0.29043 0.30397 0.30604 0.32248 0.32446 0.33553 0.35798 0.35933 0.36603 0.38180 0.40105 0.41531 0.41621 0.42315 0.45033 0.45809 0.45813 0.46286 0.47246 0.48278 0.48992 0.50135 0.50465 0.51273 0.52604 0.53590 0.53986 0.55160 0.59020 0.59535 0.60009 0.60614 0.61774 0.61875 0.64232 0.65953 0.66838 0.69696 0.71456 0.72316 0.73811 0.74324 0.74349 0.76854 0.77977 0.78529 0.79075 0.80764 0.81849 0.81877 0.83065 0.84479 0.87780 0.88665 0.89177 0.90433 0.90744 0.90935 0.95399 0.96246 0.97080 1.00715 1.01918 1.01923 1.03708 1.06775 1.08639 1.10719 1.12155 1.12430 1.13500 1.16121 1.18239 1.19442 1.20655 1.22255 1.25094 1.25882 1.37115 1.38699 1.42753 1.46211 1.49813 1.53982 1.54184 1.64999 1.65759 1.70235 1.70414 22.37324 22.37794 22.46445 22.51635 22.52447 22.52695 22.57517 22.61088 22.61595 22.62825 31.23949 31.24072 31.46352 31.49444 41.42932 41.42935 41.51883 41.51946 41.52928 41.53436 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 O O O O O O N N N N 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 -0.287455 -0.287454 -0.191323 -0.214938 -0.214939 -0.191322 -0.132696 -0.132696 0.139492 0.139489 -0.384083 -0.380111 -0.380109 -0.384081 0.263553 0.263551 -0.525746 -0.525746 -0.371505 -0.371506 0.241755 0.243150 0.274967 0.230476 0.274967 0.230476 0.241755 0.243150 0.276252 0.250872 0.250871 0.276252 0.297416 0.269925 0.269926 0.297417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N N N C C C C C C C C C C -0.287455 -0.287454 -0.191323 -0.214938 -0.214939 -0.191322 -0.132696 -0.132696 0.139492 0.139489 0.100822 0.125332 0.125334 0.100824 0.263553 0.263551 0.001378 0.001377 0.195836 0.195837 0.00000 -4.66673353e-05 1.54831175e-05 1.00209286e-04 2.37189436e+02 -1.36924359e+01 1.48412124e+02 -2.51948080e+00 1.40105527e+00 1.03865509e+02 -4.9482 -0.0003 0.0004 0.0009 4.3484 8.6107 11.9033 25.6552 25.7359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9033 25.6551 25.6895 31.1503 35.8593 48.6754 52.9016 70.6579 79.4274 118.8086 123.4962 142.1533 168.5838 211.3653 250.7205 268.5611 292.5239 303.7813 325.9733 380.2633 411.5534 433.7860 454.2940 481.3675 509.1533 524.6100 554.6093 559.7955 585.5373 586.5341 595.0123 615.1659 652.0918 653.3472 753.1471 759.7831 809.8751 812.2317 837.3691 864.2733 871.4275 919.0046 921.6236 979.2073 1017.5833 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