Gaussian 09 GINC-KIMIK2072 CBGUSER 000107074 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18400.inp" -scrdir="/scratch/" chk=000107074.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 000107074 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 5 13 13 4 5 6 17 7 8 18 9 19 10 20 21 11 22 23 12 24 25 10 26 27 28 29 12 30 31 32 33 14 15 34 16 35 36 37 38 1.4728 1.3738 1.2144 1.5363 1.5457 1.5443 1.1182 1.545 1.5466 1.1156 1.5357 1.1087 1.5392 1.1013 1.1045 1.5378 1.1039 1.1045 1.5403 1.1004 1.1035 1.5381 1.1026 1.1066 1.1019 1.1045 1.5426 1.1017 1.1034 1.1028 1.102 1.4717 1.3402 1.0915 1.4854 1.0984 1.1014 1.0994 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 9 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 5 5 5 10 10 26 6 6 6 9 9 28 7 7 7 12 12 30 8 8 8 11 11 32 1 1 2 13 13 15 14 14 16 15 15 15 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 5 6 17 6 17 17 7 8 18 8 18 18 3 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 2 14 14 15 34 34 16 35 35 36 37 38 37 38 38 118.6371 112.5785 112.799 109.415 104.774 107.8633 109.1994 112.6087 112.6664 109.1982 104.7789 108.7435 108.6674 106.5968 105.226 108.7338 108.3874 113.9262 113.399 106.4373 111.2266 110.8354 111.6645 110.4336 106.3116 105.8701 110.8264 111.6275 110.5146 112.179 105.9125 106.1637 111.4096 110.8068 111.7005 110.3302 106.4971 106.8093 110.787 110.1773 111.4925 111.292 106.3358 106.7249 111.3746 110.4743 111.5111 110.3776 106.4311 107.0015 111.0658 110.6366 111.3308 110.5509 106.3084 107.2056 110.8133 110.8539 110.5702 111.1073 106.3395 121.83 109.1672 129.0028 120.9488 115.401 123.6502 123.674 120.9047 115.4212 111.0568 113.4566 111.0506 107.0373 106.8657 107.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 5 5 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 1 1 2 2 13 13 34 34 14 14 14 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 5 5 5 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 3 9 19 2 14 7 8 18 7 8 18 7 8 18 1 9 19 1 9 19 1 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 15 34 15 34 16 35 16 35 36 37 38 36 37 38 114.1035 -130.9197 -9.1227 0.176 -179.8955 63.6862 -178.0609 -57.2167 -177.9956 -59.7426 61.1016 -56.2341 62.0189 -177.1369 -105.9213 141.257 14.0047 131.1444 18.3227 -108.9296 14.8923 -97.9294 134.8183 -149.0058 89.1572 -28.8902 -26.2141 -148.0512 93.9014 89.111 -32.726 -150.7734 152.6567 32.7926 -85.0062 29.8647 -89.9994 152.2018 -86.1807 153.9552 36.1564 -150.7528 87.4341 -30.9441 -27.9981 -149.8113 91.8105 88.1 -33.7132 -152.0914 -117.1927 121.2025 3.8144 -3.4626 -125.0674 117.5445 124.0918 2.4871 -114.9011 24.5473 146.4694 -95.4723 146.1059 -91.972 26.0862 -95.8277 26.0944 144.1526 -20.4224 -142.1169 100.0684 99.6457 -22.0488 -139.8635 -142.4069 95.8986 -21.916 15.566 -105.178 136.9905 137.1932 16.4492 -101.3823 -104.553 134.7031 16.8715 -12.9518 -134.7877 107.1301 108.2057 -13.6302 -131.7124 -133.2468 104.9174 -13.1649 2.9957 123.8935 -118.2693 124.5232 -114.5789 3.2582 -117.5499 3.348 121.1852 -179.5431 0.4502 0.3787 -179.6279 -179.9911 0.0108 0.0161 -179.982 120.678 0.061 -120.5517 -59.3238 -179.9408 59.4465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9015 LenP2D= 29250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.05D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00185 0.00325 0.00384 0.00409 0.00481 0.00959 0.01139 0.01726 0.01908 0.01930 0.02024 0.02062 0.02085 0.02156 0.02873 0.03673 0.03822 0.03902 0.04050 0.04092 0.04138 0.04308 0.04444 0.04872 0.04986 0.05072 0.05108 0.05442 0.05496 0.05556 0.05600 0.05630 0.05962 0.06225 0.06396 0.06484 0.06684 0.06891 0.06971 0.07081 0.07130 0.07161 0.07185 0.07191 0.07256 0.07452 0.08848 0.09221 0.09469 0.10495 0.11289 0.12917 0.13971 0.14955 0.15323 0.15996 0.16002 0.16019 0.16064 0.18315 0.19421 0.20436 0.20588 0.21910 0.22061 0.24595 0.25135 0.25979 0.26110 0.26400 0.26446 0.27373 0.27706 0.27950 0.28246 0.28538 0.28686 0.29261 0.31626 0.31846 0.32205 0.32874 0.33052 0.33149 0.33189 0.33222 0.33269 0.33307 0.33350 0.33383 0.33449 0.33479 0.33495 0.33523 0.33530 0.33548 0.33630 0.33718 0.33846 0.34010 0.34624 0.34966 0.35664 0.37791 0.51743 0.56989 0.89166 RFO step: Lambda=-1.06629445D-07. 1 2 3 0.00211427 0.00000446 0.00000000 0.00000377 0.00000266 0.00000266 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 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.84130 2.65149 2.37906 2.91397 2.95035 2.94287 2.09824 2.93445 2.93628 2.10361 2.93004 2.08586 2.92551 2.08646 2.09659 2.93551 2.09671 2.08716 2.94626 2.08833 2.09635 2.92919 2.09197 2.08505 2.08704 2.09188 2.96618 2.08777 2.09034 2.08939 2.08830 2.79995 2.57429 2.06944 2.84330 2.07980 2.09323 2.08479 2.09334 2.05642 1.99020 2.00290 1.89061 1.82320 1.86016 1.88951 2.00510 1.99387 1.89215 1.78253 1.89170 1.89269 1.88991 1.90200 1.86172 1.86895 1.97163 1.96771 1.81564 1.95962 1.91704 1.97772 1.91722 1.87640 1.81955 1.89805 1.97712 1.92502 1.97102 1.87250 1.83559 1.97023 1.89741 1.96529 1.92458 1.87043 1.83440 1.90170 1.94291 1.91650 1.98938 1.87783 1.79157 1.97780 1.91837 1.97095 1.92151 1.88277 1.84310 1.95361 1.91994 1.95896 1.92354 1.86554 1.84720 1.93301 1.94145 1.92840 1.95170 1.86344 2.16053 1.91470 2.20795 2.11263 2.03767 2.13288 2.18727 2.04562 2.05030 1.93129 1.95819 1.93091 1.89248 1.85519 1.89223 2.16392 -2.09200 0.03702 -0.01024 3.13237 1.10211 -3.12900 -1.01655 -3.07889 -1.02683 1.08563 -0.96566 1.08641 -3.08432 -1.86711 2.36748 0.19083 2.21605 0.16746 -2.00918 0.21795 -1.83064 2.27590 -2.74018 1.39794 -0.68891 -0.54814 -2.69320 1.50313 1.42917 -0.71589 -2.80274 2.88129 0.82781 -1.25241 0.71295 -1.34053 2.86243 -1.28299 2.94671 0.86649 -2.83330 1.30066 -0.77224 -0.65747 -2.80670 1.40358 1.33773 -0.81150 -2.88440 -1.76560 2.46448 0.39630 0.27504 -1.77807 2.43694 2.45407 0.40096 -1.66722 0.71971 2.85090 -1.32437 2.85286 -1.29914 0.80878 -1.33143 0.79976 2.90767 -0.49837 -2.63495 1.57694 1.53644 -0.60014 -2.67144 -2.65182 1.49478 -0.57651 0.35372 -1.73673 2.47702 2.50611 0.41567 -1.65377 -1.68890 2.50384 0.43440 -0.61118 -2.74700 1.43067 1.43186 -0.70396 -2.80948 -2.74323 1.40414 -0.70138 0.08890 2.18237 -2.02779 2.22205 -1.96766 0.10536 -1.98401 0.10946 2.18249 3.14013 -0.00287 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0.00018 0.00004 0.00003 0.00006 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00014 0.00004 -0.00001 0.00012 0.00001 -0.00001 -0.00021 0.00007 -0.00003 -0.00002 0.00004 -0.00012 0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00025 0.00014 0.00007 0.00012 0.00003 -0.00009 -0.00031 0.00003 0.00002 0.00003 0.00000 -0.00007 -0.00002 0.00020 -0.00024 0.00007 -0.00014 -0.00003 0.00013 -0.00012 -0.00009 -0.00006 0.00021 0.00004 0.00001 -0.00023 0.00004 -0.00008 0.00003 0.00019 0.00005 0.00011 -0.00011 0.00002 -0.00003 0.00003 -0.00002 -0.00013 -0.00006 0.00003 -0.00010 0.00017 0.00007 -0.00011 0.00014 0.00004 0.00005 -0.00014 0.00000 -0.00008 0.00014 -0.00012 0.00002 0.00003 0.00001 0.00003 0.00018 -0.00016 0.00014 -0.00015 -0.00004 0.00009 -0.00001 -0.00008 -0.00004 -0.00002 0.00006 0.00000 0.00007 -0.00008 -0.00006 0.00001 0.00001 -0.00003 0.00004 0.00002 -0.00395 -0.00413 -0.00407 0.00053 0.00054 0.00027 0.00030 0.00031 0.00048 0.00051 0.00052 0.00021 0.00024 0.00025 -0.00112 -0.00087 -0.00092 -0.00133 -0.00108 -0.00112 -0.00095 -0.00070 -0.00074 0.00017 0.00004 0.00013 0.00042 0.00028 0.00037 0.00020 0.00007 0.00016 0.00060 0.00067 0.00064 0.00056 0.00063 0.00060 0.00062 0.00068 0.00065 0.00064 0.00066 0.00074 0.00068 0.00070 0.00079 0.00060 0.00062 0.00070 0.00133 0.00154 0.00147 0.00137 0.00158 0.00151 0.00131 0.00153 0.00146 0.00044 0.00051 0.00064 0.00038 0.00045 0.00057 0.00056 0.00063 0.00075 -0.00159 -0.00164 -0.00166 -0.00165 -0.00171 -0.00172 -0.00144 -0.00149 -0.00151 -0.00164 -0.00192 -0.00190 -0.00172 -0.00200 -0.00197 -0.00174 -0.00202 -0.00200 -0.00115 -0.00128 -0.00122 -0.00134 -0.00147 -0.00141 -0.00121 -0.00133 -0.00127 0.00199 0.00230 0.00225 0.00212 0.00243 0.00237 0.00215 0.00246 0.00241 0.00030 0.00031 0.00031 0.00031 0.00010 0.00006 0.00010 0.00006 -0.00060 -0.00054 -0.00058 -0.00056 -0.00050 -0.00054 2.84102 2.65134 2.37900 2.91378 2.95054 2.94305 2.09828 2.93448 2.93634 2.10361 2.93005 2.08584 2.92549 2.08650 2.09661 2.93537 2.09674 2.08715 2.94638 2.08834 2.09634 2.92898 2.09204 2.08502 2.08703 2.09193 2.96606 2.08778 2.09034 2.08938 2.08833 2.80002 2.57422 2.06946 2.84331 2.07981 2.09323 2.08479 2.09332 2.05667 1.99034 2.00297 1.89073 1.82323 1.86007 1.88920 2.00512 1.99389 1.89218 1.78253 1.89163 1.89267 1.89011 1.90176 1.86180 1.86882 1.97160 1.96783 1.81552 1.95953 1.91698 1.97794 1.91726 1.87640 1.81932 1.89808 1.97704 1.92505 1.97122 1.87255 1.83570 1.97012 1.89743 1.96527 1.92462 1.87041 1.83427 1.90164 1.94294 1.91640 1.98955 1.87790 1.79147 1.97793 1.91841 1.97101 1.92137 1.88277 1.84302 1.95375 1.91982 1.95898 1.92356 1.86554 1.84723 1.93319 1.94129 1.92854 1.95155 1.86340 2.16062 1.91470 2.20787 2.11259 2.03766 2.13294 2.18727 2.04569 2.05022 1.93123 1.95821 1.93093 1.89246 1.85523 1.89225 2.15997 -2.09613 0.03295 -0.00971 3.13291 1.10238 -3.12870 -1.01624 -3.07842 -1.02632 1.08615 -0.96545 1.08665 -3.08407 -1.86824 2.36661 0.18992 2.21473 0.16639 -2.01030 0.21700 -1.83134 2.27515 -2.74000 1.39798 -0.68878 -0.54772 -2.69292 1.50351 1.42937 -0.71583 -2.80259 2.88190 0.82848 -1.25177 0.71351 -1.33990 2.86303 -1.28237 2.94740 0.86714 -2.83266 1.30132 -0.77150 -0.65679 -2.80600 1.40437 1.33833 -0.81088 -2.88369 -1.76427 2.46602 0.39777 0.27641 -1.77649 2.43845 2.45538 0.40249 -1.66576 0.72015 2.85141 -1.32374 2.85324 -1.29869 0.80935 -1.33087 0.80038 2.90842 -0.49995 -2.63659 1.57528 1.53479 -0.60185 -2.67316 -2.65326 1.49329 -0.57803 0.35208 -1.73865 2.47512 2.50439 0.41366 -1.65575 -1.69065 2.50181 0.43240 -0.61233 -2.74828 1.42945 1.43052 -0.70543 -2.81089 -2.74443 1.40281 -0.70266 0.09089 2.18467 -2.02554 2.22417 -1.96524 0.10774 -1.98186 0.11192 2.18490 3.14043 -0.00257 -0.00010 3.14009 3.13976 -0.00125 -0.00036 -3.14137 2.11813 0.00202 -2.11360 -1.02405 -3.14015 1.02741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000015 0.009102 0.002115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467741e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 5 13 13 4 5 6 17 7 8 18 9 19 10 20 21 11 22 23 12 24 25 10 26 27 28 29 12 30 31 32 33 14 15 34 16 35 36 37 38 1.5036 1.4031 1.2589 1.542 1.5613 1.5573 1.1103 1.5528 1.5538 1.1132 1.5505 1.1038 1.5481 1.1041 1.1095 1.5534 1.1095 1.1045 1.5591 1.1051 1.1093 1.5501 1.107 1.1034 1.1044 1.107 1.5696 1.1048 1.1062 1.1057 1.1051 1.4817 1.3623 1.0951 1.5046 1.1006 1.1077 1.1032 1.1077 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 9 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 5 5 5 10 10 26 6 6 6 9 9 28 7 7 7 12 12 30 8 8 8 11 11 32 1 1 2 13 13 15 14 14 16 15 15 15 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 5 6 17 6 17 17 7 8 18 8 18 18 3 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 2 14 14 15 34 34 16 35 35 36 37 38 37 38 38 117.8242 114.0301 114.7577 108.324 104.4618 106.5794 108.2611 114.8835 114.2401 108.4119 102.1315 108.3863 108.4433 108.2837 108.9768 106.6688 107.0832 112.9659 112.7412 104.0283 112.2778 109.8383 113.3152 109.8488 107.5097 104.2527 108.75 113.2806 110.2953 112.9312 107.2865 105.1713 112.8861 108.7135 112.603 110.2706 107.1679 105.1034 108.9591 111.3206 109.8074 113.9831 107.5918 102.6495 113.3196 109.9143 112.9273 110.0943 107.8746 105.6018 111.9338 110.0044 112.2404 110.2105 106.8874 105.8367 110.7534 111.2368 110.4892 111.8243 106.7671 123.7892 109.7045 126.5063 121.0446 116.7501 122.2052 125.3213 117.2053 117.4735 110.6548 112.1963 110.6333 108.4313 106.2947 108.4167 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D110 D111 D112 D113 D114 D115 D116 D117 13 13 13 5 5 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 1 1 2 2 13 13 34 34 14 14 14 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 5 5 5 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 3 9 19 2 14 7 8 18 7 8 18 7 8 18 1 9 19 1 9 19 1 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 15 34 15 34 16 35 16 35 36 37 38 36 37 123.9836 -119.8629 2.1211 -0.5868 179.4718 63.1464 -179.2787 -58.2438 -176.4077 -58.8328 62.2021 -55.3282 62.2467 -176.7184 -106.9777 135.6466 10.934 126.9705 9.5949 -115.1177 12.4875 -104.8881 130.3993 -157.0005 80.0962 -39.4715 -31.4059 -154.3092 86.1231 81.8855 -41.0177 -160.5854 165.0859 47.43 -71.7577 40.8488 -76.807 164.0052 -73.5099 168.8343 49.6465 -162.336 74.5223 -44.2462 -37.6703 -160.812 80.4195 76.6465 -46.4953 -165.2638 -101.1612 141.2043 22.7065 15.7588 -101.8757 139.6264 140.6077 22.9732 -95.5246 41.2363 163.3443 -75.881 163.4568 -74.4352 46.3395 -76.2854 45.8226 166.5973 -28.5543 -150.9716 90.3518 88.0317 -34.3856 -153.0622 -151.9379 85.6448 -33.0318 20.2667 -99.5071 141.9228 143.5896 23.8159 -94.7543 -96.767 143.4592 24.889 -35.018 -157.3915 81.9711 82.0394 -40.3341 -160.9715 -157.1752 80.4512 -40.1862 5.0935 125.0405 -116.1838 127.3142 -112.7389 6.0369 -113.6755 6.2715 125.0472 179.9159 -0.1646 -0.0235 179.8959 179.8889 -0.0754 -0.0261 -179.9904 121.3944 0.1468 -121.067 -58.6413 -179.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263095 0.000000 2.420541 3.735695 0.000000 3.411357 3.874267 1.536263 0.000000 1.472807 2.732574 1.545742 2.563772 0.000000 3.544854 5.060547 1.544274 2.565834 2.447760 0.000000 3.404763 3.186349 2.563643 1.545047 3.112119 3.945264 0.000000 4.698212 5.316859 2.565785 1.546585 3.946515 3.077738 2.449120 0.000000 2.390710 3.930124 2.499042 3.771593 1.535685 2.469315 4.596004 4.964135 0.000000 3.421071 5.172591 2.469666 3.794883 2.467814 1.539237 4.979120 4.569910 1.538072 0.000000 4.920298 4.532071 3.802672 2.460000 4.592542 4.969709 1.537837 2.481496 6.024844 6.216691 0.000000 5.543395 5.654378 3.801219 2.467914 4.983013 4.570047 2.476292 1.540255 6.210617 6.018267 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2.982889 2.549856 0.000000 4.316285 6.127303 2.224388 3.063568 3.421989 1.104110 4.445115 3.072421 3.414559 2.229070 5.299037 4.629587 5.613192 6.551977 7.858168 9.010506 2.435159 3.495603 4.211131 0.000000 4.278635 5.568718 2.197453 2.729100 2.925913 1.109469 4.240311 3.235441 2.784778 2.189511 5.065630 4.595562 5.391659 6.617618 7.834778 9.159368 3.079447 2.554315 3.346011 1.785242 0.000000 3.350977 3.816901 2.759930 2.179452 3.401347 4.225805 1.109529 2.771798 4.879073 5.132326 2.199951 2.971859 3.589132 4.316337 5.141927 6.272459 2.501991 3.083472 3.478349 4.518679 4.710721 0.000000 3.300695 2.783306 3.009605 2.233140 3.034031 4.455608 1.104479 3.415199 4.537691 5.233437 2.229328 3.438395 3.154888 4.271532 4.924846 6.280218 3.331137 2.497041 2.532637 5.093357 4.631569 1.783035 0.000000 5.435675 6.451300 3.016034 2.229608 4.433496 3.014415 3.405390 1.105099 5.118978 4.562409 3.408726 2.230793 6.329986 7.420063 8.513312 9.759137 3.427379 2.475316 4.666777 2.779732 2.843525 3.841185 4.307945 0.000000 4.752070 5.972162 2.725857 2.179685 4.222100 3.281345 2.806746 1.109341 5.180402 4.655814 3.059226 2.204507 5.613311 6.433663 7.511311 8.603407 2.535257 3.079187 4.641346 2.941521 3.678399 2.710761 3.866178 1.782022 0.000000 3.345728 4.243455 3.094781 4.051181 2.178283 2.838547 5.024060 5.288198 1.107023 2.188863 6.262563 6.440238 4.177177 5.423723 6.519415 7.867988 3.918824 3.755624 2.372942 3.896607 2.762181 5.453367 4.811713 5.299671 5.689702 0.000000 2.517607 3.932235 3.380898 4.694055 2.205792 3.401360 5.396256 5.947248 1.103360 2.238401 6.850956 7.160201 3.426524 4.315378 5.475408 6.655487 3.743673 4.779890 2.819727 4.299493 3.861088 5.487352 5.151868 6.159605 6.054394 1.783599 0.000000 4.352962 6.102824 3.439496 4.700885 3.430990 2.229360 5.995452 5.376854 2.226257 1.104416 7.152709 6.849417 5.619213 6.575513 7.867289 9.029796 3.903985 4.734430 4.200622 2.715212 2.494315 6.175972 6.198257 5.110044 5.457764 2.460143 2.758564 0.000000 3.262309 5.429367 2.810868 4.318876 2.887257 2.188493 5.346013 5.003930 2.192516 1.106978 6.652144 6.479799 4.640955 5.329406 6.678748 7.705622 2.772956 4.745335 3.938195 2.496800 3.095796 5.218255 5.605594 5.046201 4.782882 3.086762 2.480874 1.787632 0.000000 5.630427 5.413374 4.676845 3.395248 5.412942 5.930859 2.217154 3.313441 6.870740 7.119586 1.104798 2.235407 5.611106 6.361866 6.873535 7.949359 4.690118 3.847615 5.147382 6.123827 6.071312 2.428967 2.769379 4.282459 3.609699 7.188986 7.608886 8.056861 7.386123 0.000000 5.593015 5.101507 4.420862 2.952954 4.984112 5.512771 2.193697 3.198294 6.314996 6.710535 1.106161 2.210657 5.587655 6.663020 7.219000 8.496728 4.848278 2.856640 4.460725 5.906453 5.350931 3.075532 2.433520 3.913188 3.971557 6.365836 7.147641 7.526178 7.229723 1.776002 0.000000 6.495647 6.739482 4.514864 3.063997 5.630645 5.072184 3.275453 2.207923 6.678964 6.553291 2.213859 1.105657 6.950362 8.043999 8.859792 10.113442 4.924607 3.034023 5.441326 5.088722 4.785484 3.954969 4.063966 2.413171 3.055163 6.731278 7.682656 7.198498 7.084324 2.928634 2.341545 0.000000 6.402948 6.908933 4.613226 3.367485 5.882180 5.353314 3.224454 2.213630 7.059399 6.801417 2.230395 1.105082 6.875607 7.705473 8.513478 9.594099 4.608772 3.882312 5.912401 5.155766 5.423199 3.395114 4.227822 2.821355 2.385841 7.378015 7.967442 7.579355 7.066715 2.401048 2.989142 1.774442 0.000000 2.471582 3.372990 4.709491 5.590263 3.975091 5.796059 5.173298 6.674341 4.706016 5.387828 6.616553 7.415845 2.203459 1.095102 2.155253 2.831844 4.166533 6.261486 4.421689 6.313001 6.645216 4.544229 4.860884 7.467866 6.354657 5.616071 4.298865 6.361633 4.918487 6.762479 7.205082 8.336154 7.848490 0.000000 4.005263 2.594575 6.122212 6.424939 5.093484 7.453130 5.524950 7.726021 6.077769 7.255830 6.701383 7.983319 2.645534 2.106632 1.100583 2.236747 5.990059 6.761374 4.814561 8.211941 7.970998 5.259377 4.698173 8.618564 7.761521 6.570656 5.760898 8.201679 7.190886 6.718107 6.894599 8.734881 8.546590 3.102999 0.000000 5.579575 4.936148 7.676975 8.037401 6.941178 9.025032 7.008996 9.073598 7.929445 8.830386 8.068361 9.280058 4.524510 3.272329 2.160230 1.107690 7.196827 8.631211 6.937423 9.567577 9.743179 6.383798 6.446614 10.058363 8.828896 8.639869 7.539789 9.828803 8.478660 7.798330 8.487527 10.189692 9.578310 3.605928 2.597918 0.000000 4.921242 4.977725 7.162047 7.845386 6.403525 8.325371 7.105477 8.877833 7.146764 7.909712 8.368371 9.373476 4.186580 2.710483 2.176031 1.103221 6.582126 8.509097 6.652121 8.813064 9.156370 6.401761 6.668560 9.773501 8.519316 7.977841 6.615917 8.850961 7.398422 8.251077 8.907954 10.327831 9.687953 2.541684 3.145215 1.793544 0.000000 5.577272 4.934049 7.950535 8.537235 6.935543 9.141622 7.731679 9.743178 7.634341 8.665847 8.966109 10.140983 4.522153 3.270403 2.160001 1.107745 7.582547 9.016909 6.939857 9.791391 9.835340 7.227974 7.065047 10.632114 9.562559 8.284177 7.033309 9.556435 8.324125 8.884177 9.309692 10.998988 10.577439 3.603037 2.599105 1.772748 1.793426 0.000000 0.6522786 0.2970758 0.2235286 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= 198 198 198 199 199 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8932 LenP2D= 28846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.785427909002 -695.827398477581 -0.041970568579 -696.065294801460 -0.237896323879 -694.966499919863 1.098794881598 -696.058085455552 -1.091585535689 -696.187899212853 -0.129813757301 -696.190321534975 -0.002422322123 -696.190606596766 -0.000285061791 -696.190640059654 -0.000033462888 -696.190537522267 0.000102537387 -696.190537447823 0.000000074444 -696.190537827726 -0.000000379903 -696.190537946150 -0.000000118424 -696.190537988454 -0.000000042304 -696.190537992570 -0.000000004116 -696.190537992619 -0.000000000049 -696.190537992614 0.000000000005 -696.190537993 17 6.933254086005e+02 -3.907574802447e+03 1.375197284685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62405790e-01 6.94138418e-02 -6.29820052e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002871416 0.005145564 -0.015682995 0.003432427 -0.024133178 0.064004744 0.007547588 0.002729775 0.004646024 -0.001799209 -0.000080494 -0.003510179 -0.003434651 0.003285639 -0.004489721 0.005446676 0.001290495 -0.002677071 -0.004630557 -0.001045041 0.005881429 0.001924963 0.002828584 -0.000610326 -0.003464095 0.008908696 0.006050223 0.003249353 0.010192672 -0.006819389 -0.003395822 -0.009223467 0.004944378 0.010710746 -0.005208509 -0.001547711 -0.011595277 0.011585834 -0.043092900 0.012624028 0.009922600 -0.000861892 -0.012909372 -0.011815608 0.003975831 -0.009336407 -0.003555983 -0.007941122 0.000939409 0.001483717 0.006214916 -0.001131296 0.000116471 -0.002650937 0.001017775 -0.000349142 -0.003831676 0.002323134 0.000001106 -0.001447208 0.000209964 -0.000959786 0.003155564 0.000295295 0.001006164 -0.003774409 -0.000244577 -0.000376677 -0.001256615 0.002816978 0.002385235 -0.000521295 -0.002718762 0.000613438 -0.002628646 0.000880540 0.000392192 0.002012708 0.001143977 -0.002070632 0.001704473 0.001112968 0.002335104 -0.000427087 -0.000498186 -0.000737764 -0.001063320 -0.000979515 -0.002482027 -0.000166223 0.000362132 -0.000146053 0.001704607 0.001525009 -0.000351598 0.001264863 0.001600214 -0.001181754 -0.001623806 -0.002345559 -0.000636122 -0.002378995 0.004578391 0.002779426 0.001680899 -0.000751449 -0.004505836 0.001153361 0.002029761 0.002572993 -0.002214739 -0.003665176 -0.000716032 0.002824239 0.064004744 0.008847073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.205365566038 -696.205858301831 -0.000492735793 -696.205859727597 -0.000001425766 -696.205856599458 0.000003128139 -696.205861719579 -0.000005120121 -696.205778631642 0.000083087937 -696.205779019791 -0.000000388149 -696.205778992460 0.000000027330 -696.205779031069 -0.000000038608 -696.205779033437 -0.000000002368 -696.205779033569 -0.000000000132 -696.205779033585 -0.000000000016 -696.205779033583 0.000000000002 -696.205779034 13 6.925905032188e+02 -3.865244724153e+03 1.354420744410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85924 0.94935 0.91752 1.05784 1.16219 1.18834 0.26583 0.37662 0.39305 1.13252 0.85917 0.97371 0.85696 1.22269 1.11146 1.04451 0.43999 0.40518 0.22957 1.17434 0.81401 0.72560 0.58158 0.85024 0.87773 0.88914 0.01960 0.05110 0.11741 1.17437 0.81406 0.72550 0.57169 0.85363 0.86900 0.88386 0.01615 0.05889 0.13201 1.17449 0.81390 0.74394 0.61740 0.75000 0.88012 0.89782 0.01893 0.04178 0.13155 1.17431 0.81420 0.72366 0.63126 0.88956 0.84603 0.91836 0.13510 0.08051 0.26748 1.17431 0.81418 0.72295 0.64410 0.89413 0.84326 0.91793 0.13773 0.07911 0.23502 1.17432 0.81419 0.72365 0.64195 0.88245 0.87185 0.89584 0.15883 0.11998 0.19040 1.17430 0.81420 0.72549 0.63695 0.91587 0.84919 0.89695 0.21145 0.07630 0.15853 1.17431 0.81422 0.72443 0.62887 0.85762 0.90036 0.89458 0.10138 0.19746 0.15227 1.17433 0.81423 0.72318 0.62849 0.83826 0.89825 0.90800 0.08342 0.16844 0.21057 1.17433 0.81424 0.72353 0.62348 0.88247 0.86113 0.89943 0.14923 0.11292 0.18576 1.17464 0.81400 0.80933 0.21925 0.83116 0.75668 0.85813 0.07388 0.12977 0.06219 1.17439 0.81408 0.75698 0.50972 0.86523 0.83912 0.91396 0.11063 0.18397 0.18282 1.17453 0.81413 0.76746 0.48155 0.85008 0.77325 0.92660 0.04730 0.14578 0.09320 1.17420 0.81437 0.72638 0.71384 0.89578 0.92125 0.91311 0.16876 0.21171 0.19470 0.51263 0.24101 0.51658 0.26712 0.51296 0.22895 0.51619 0.25855 0.51397 0.28096 0.51400 0.29601 0.51459 0.23301 0.51676 0.26606 0.51463 0.28836 0.51274 0.27598 0.51141 0.25247 0.51525 0.26332 0.51392 0.27465 0.51579 0.28095 0.51611 0.26853 0.51642 0.27021 0.51607 0.28079 0.51156 0.23243 0.51005 0.23771 0.50459 0.26137 0.51006 0.25844 0.50453 0.26134 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.302401 -0.275760 -0.100758 -0.099162 -0.069932 -0.480464 -0.462707 -0.473473 -0.459216 -0.445505 -0.447175 -0.426518 0.270975 -0.350913 -0.073870 -0.734111 0.246366 0.216295 0.258093 0.225269 0.205073 0.189993 0.252399 0.217181 0.197010 0.211286 0.236117 0.221437 0.211427 0.203257 0.215365 0.213366 0.203138 0.256005 0.252238 0.234043 0.231501 0.234130 0.00000 -1.78376764e-01 7.62630282e-02 -6.72082842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4534 0.1938 -1.7083 1.7780 -85.5185 -94.5016 -100.0090 6.1814 6.0840 2.8505 7.8245 -1.1586 -6.6659 6.1814 6.0840 2.8505 -101.8682 24.2984 -9.5758 -17.0952 -21.5428 -14.1010 -0.6244 9.6020 0.6839 -2.7150 -4091.6405 -1964.6496 -433.1885 55.2997 -51.8650 -91.0724 96.7660 -86.7972 81.9323 -1027.2853 -808.1001 -404.1128 43.1431 -40.3477 -43.4647 0 -696.205779 3.686E-9 3.59E-5 5.8173335,-0.861388,-4.9559455,4.5956826,4.5232813,2.1192682 C01[X(C14H22O2)] -0.1783768 0.076263 -0.6720828 @ 0.000126099 0.000055919 0.000133045 -0.000004859 -0.000000943 -0.000036173 0.000052875 -0.000068612 0.000035645 -0.000007716 0.000050952 -0.000011217 -0.000195515 -0.000118446 -0.000084856 0.000001679 0.000070186 0.000005953 -0.000004854 -0.000046682 0.000003391 -0.000011180 -0.000004741 -0.000024412 0.000034493 0.000064106 -0.000067857 -0.000026716 -0.000032962 0.000039367 0.000013820 0.000031735 -0.000014225 -0.000009269 -0.000004246 0.000059150 0.000001866 -0.000000888 -0.000000724 -0.000032686 -0.000040195 -0.000003691 0.000036222 0.000023093 -0.000005361 -0.000027589 -0.000007438 -0.000014865 -0.000005615 0.000020162 -0.000019726 0.000002473 -0.000007570 -0.000004305 0.000012431 0.000025803 -0.000002896 0.000010266 -0.000017852 -0.000009389 -0.000001140 -0.000002290 0.000000162 0.000009926 0.000006570 -0.000004310 -0.000011440 0.000019150 0.000006854 -0.000001287 0.000010901 0.000012731 0.000008495 0.000004558 0.000011071 0.000013057 0.000001803 0.000021782 0.000007826 -0.000010084 0.000000077 -0.000007521 -0.000000409 -0.000002483 -0.000009691 -0.000005119 -0.000005468 0.000009920 -0.000011692 0.000007170 -0.000007418 0.000015338 -0.000004510 0.000004751 -0.000008469 -0.000010819 -0.000011171 -0.000005631 -0.000009356 0.000007021 0.000001658 -0.000004166 -0.000007317 0.000001780 0.000002952 0.000013620 0.000000096 -0.000001308 0.000005690 -0.000002482 0.000002419 0.000010452 -0.000007059 0.000000347 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000107074 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1067.inp" -scrdir="/scratch/" chk=000107074-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 000107074 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000442 0.000090 0.104223 0.028084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.878774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.0276955345 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349130 0.000000 2.484165 3.972410 0.000000 3.503738 4.231739 1.542006 0.000000 1.503553 2.819361 1.561257 2.603080 0.000000 3.573091 5.235886 1.557300 2.610415 2.465175 0.000000 3.564120 3.686238 2.608484 1.552843 3.196645 4.008656 0.000000 4.798813 5.705040 2.599906 1.553813 4.001150 3.155027 2.416566 0.000000 2.486152 3.922029 2.502769 3.762903 1.550512 2.418748 4.661900 4.978271 0.000000 3.324877 5.190844 2.447578 3.838787 2.461552 1.548114 5.027040 4.631498 1.550062 0.000000 5.117465 5.009804 3.869317 2.451969 4.647190 5.034955 1.553405 2.496037 6.031980 6.269619 0.000000 5.733719 6.128297 3.873879 2.472469 5.052793 4.641927 2.487643 1.559095 6.218144 6.085339 1.569635 0.000000 1.403106 1.258944 3.578710 4.190221 2.489733 4.825727 3.772359 5.568651 3.548430 4.638057 5.250087 6.200706 0.000000 2.359227 2.449429 4.683675 5.366418 3.769181 5.903208 4.791428 6.589397 4.662635 5.591855 6.209754 7.185853 1.481668 0.000000 3.640280 2.937254 5.899545 6.393052 4.947679 7.184480 5.588257 7.622234 5.866927 6.902164 6.865014 8.020751 2.476467 1.362255 0.000000 4.903864 4.441626 7.173220 7.713095 6.307924 8.425552 6.859766 8.837803 7.145623 8.076168 8.073828 9.214529 3.900391 2.547480 1.504610 0.000000 2.392795 4.215165 1.110339 2.164995 2.158628 2.177539 2.807213 2.850173 3.095981 2.849768 4.089978 4.094078 3.541547 4.342040 5.598068 6.725166 0.000000 4.003313 4.358568 2.168243 1.113181 2.821572 2.864129 2.177376 2.178973 3.783121 4.031958 2.776234 2.828442 4.578663 5.911257 6.873051 8.278116 3.078808 0.000000 2.105017 2.278386 2.236218 2.658830 1.103788 3.205665 3.002819 4.197918 2.223874 3.361563 4.351546 4.981248 2.482229 3.942260 4.911915 6.371973 2.982888 2.549856 0.000000 4.316285 6.127302 2.224389 3.063568 3.421988 1.104110 4.445115 3.072421 3.414560 2.229070 5.299037 4.629587 5.613192 6.551977 7.858169 9.010507 2.435159 3.495603 4.211131 0.000000 4.278635 5.568718 2.197454 2.729101 2.925913 1.109469 4.240312 3.235442 2.784778 2.189511 5.065630 4.595562 5.391658 6.617618 7.834778 9.159369 3.079447 2.554315 3.346011 1.785242 0.000000 3.350977 3.816901 2.759930 2.179453 3.401348 4.225805 1.109530 2.771798 4.879073 5.132327 2.199951 2.971859 3.589132 4.316337 5.141927 6.272459 2.501991 3.083473 3.478349 4.518680 4.710721 0.000000 3.300696 2.783307 3.009605 2.233140 3.034032 4.455608 1.104478 3.415199 4.537691 5.233438 2.229328 3.438395 3.154888 4.271533 4.924846 6.280219 3.331137 2.497042 2.532637 5.093358 4.631569 1.783035 0.000000 5.435675 6.451300 3.016035 2.229608 4.433497 3.014416 3.405390 1.105099 5.118979 4.562410 3.408726 2.230792 6.329986 7.420064 8.513312 9.759138 3.427380 2.475316 4.666777 2.779733 2.843525 3.841185 4.307945 0.000000 4.752070 5.972162 2.725857 2.179685 4.222100 3.281346 2.806746 1.109341 5.180402 4.655814 3.059226 2.204506 5.613310 6.433663 7.511311 8.603407 2.535257 3.079187 4.641345 2.941521 3.678400 2.710761 3.866178 1.782023 0.000000 3.345728 4.243454 3.094782 4.051181 2.178283 2.838548 5.024060 5.288198 1.107023 2.188864 6.262563 6.440238 4.177177 5.423722 6.519415 7.867989 3.918824 3.755624 2.372942 3.896608 2.762182 5.453368 4.811713 5.299671 5.689702 0.000000 2.517607 3.932235 3.380898 4.694055 2.205792 3.401359 5.396256 5.947248 1.103360 2.238401 6.850956 7.160201 3.426524 4.315378 5.475407 6.655487 3.743672 4.779890 2.819727 4.299493 3.861088 5.487352 5.151868 6.159605 6.054394 1.783599 0.000000 4.352963 6.102825 3.439497 4.700886 3.430990 2.229360 5.995452 5.376854 2.226258 1.104417 7.152710 6.849417 5.619213 6.575514 7.867289 9.029797 3.903986 4.734430 4.200622 2.715212 2.494315 6.175973 6.198258 5.110045 5.457765 2.460144 2.758564 0.000000 3.262308 5.429366 2.810869 4.318877 2.887257 2.188493 5.346013 5.003930 2.192517 1.106978 6.652144 6.479799 4.640954 5.329405 6.678747 7.705622 2.772956 4.745336 3.938195 2.496801 3.095796 5.218256 5.605594 5.046202 4.782883 3.086762 2.480874 1.787633 0.000000 5.630427 5.413374 4.676845 3.395248 5.412943 5.930859 2.217154 3.313440 6.870740 7.119586 1.104798 2.235407 5.611107 6.361867 6.873536 7.949360 4.690118 3.847615 5.147382 6.123827 6.071312 2.428968 2.769379 4.282458 3.609699 7.188986 7.608886 8.056862 7.386123 0.000000 5.593015 5.101508 4.420862 2.952954 4.984112 5.512772 2.193697 3.198293 6.314996 6.710535 1.106161 2.210658 5.587655 6.663021 7.219001 8.496728 4.848278 2.856640 4.460725 5.906453 5.350931 3.075533 2.433520 3.913188 3.971557 6.365836 7.147641 7.526178 7.229723 1.776001 0.000000 6.495647 6.739482 4.514864 3.063997 5.630645 5.072185 3.275453 2.207923 6.678964 6.553291 2.213859 1.105658 6.950362 8.043999 8.859792 10.113443 4.924607 3.034023 5.441326 5.088721 4.785485 3.954970 4.063966 2.413171 3.055164 6.731278 7.682657 7.198498 7.084325 2.928634 2.341545 0.000000 6.402948 6.908933 4.613226 3.367485 5.882181 5.353314 3.224454 2.213630 7.059400 6.801417 2.230395 1.105083 6.875607 7.705473 8.513479 9.594100 4.608773 3.882313 5.912400 5.155766 5.423200 3.395115 4.227822 2.821355 2.385841 7.378015 7.967442 7.579356 7.066716 2.401048 2.989142 1.774443 0.000000 2.471582 3.372990 4.709491 5.590263 3.975092 5.796059 5.173299 6.674341 4.706016 5.387829 6.616553 7.415845 2.203460 1.095102 2.155253 2.831844 4.166533 6.261486 4.421689 6.313001 6.645217 4.544229 4.860884 7.467866 6.354656 5.616072 4.298865 6.361634 4.918486 6.762480 7.205082 8.336155 7.848490 0.000000 4.005263 2.594576 6.122211 6.424939 5.093485 7.453129 5.524951 7.726021 6.077768 7.255830 6.701384 7.983319 2.645535 2.106632 1.100583 2.236747 5.990059 6.761374 4.814561 8.211941 7.970999 5.259377 4.698173 8.618565 7.761521 6.570655 5.760898 8.201679 7.190885 6.718108 6.894599 8.734881 8.546591 3.102999 0.000000 5.579576 4.936149 7.676975 8.037402 6.941178 9.025032 7.008997 9.073598 7.929445 8.830386 8.068362 9.280058 4.524510 3.272329 2.160231 1.107689 7.196827 8.631211 6.937423 9.567577 9.743179 6.383798 6.446614 10.058364 8.828896 8.639869 7.539789 9.828803 8.478659 7.798331 8.487527 10.189692 9.578310 3.605928 2.597918 0.000000 4.921242 4.977725 7.162047 7.845386 6.403525 8.325371 7.105477 8.877832 7.146763 7.909712 8.368371 9.373476 4.186580 2.710483 2.176032 1.103221 6.582125 8.509097 6.652121 8.813065 9.156370 6.401761 6.668560 9.773502 8.519316 7.977841 6.615916 8.850962 7.398422 8.251078 8.907954 10.327831 9.687953 2.541684 3.145215 1.793544 0.000000 5.577272 4.934048 7.950534 8.537234 6.935543 9.141622 7.731679 9.743177 7.634340 8.665846 8.966109 10.140983 4.522153 3.270403 2.160001 1.107745 7.582547 9.016909 6.939857 9.791391 9.835340 7.227974 7.065047 10.632114 9.562559 8.284176 7.033309 9.556436 8.324124 8.884178 9.309692 10.998988 10.577439 3.603037 2.599104 1.772748 1.793426 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,14,7,8,6,9,4,3,5,13,2,1/E:(3,4)(7,8)/CRV:2.3,6.3,14.3,15.1/rA:38OO1CCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s5;s6s9;s7;s8s11;s1s2;s13;s14;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6522786 0.2970758 0.2235286 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= 9870 NPrTT= 49230 LenC2= 8932 LenP2D= 28846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 198 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.815272589679 -695.815217306919 0.000055282761 -696.034859267939 -0.219641961020 -695.214461252120 0.820398015819 -696.129877251180 -0.915415999060 -696.201629498089 -0.071752246909 -696.205290779013 -0.003661280924 -696.205578346310 -0.000287567297 -696.205643599741 -0.000065253431 -696.205649360681 -0.000005760939 -696.205802318316 -0.000152957636 -696.205802594690 -0.000000276374 -696.205802419343 0.000000175347 -696.205802758027 -0.000000338684 -696.205802777063 -0.000000019035 -696.205802777721 -0.000000000658 -696.205802777784 -0.000000000063 -696.205802777787 -0.000000000003 -696.205802778 18 6.925904479832e+02 -3.865244822496e+03 1.354420876200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943041. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.31D+02 8.26D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 3.77D+01 1.79D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 8.37D-02 2.96D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 2.53D-05 5.17D-04. 54 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.76D-09 4.65D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.46D-13 3.78D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.96D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.762 19.803 155.036 1.249 -4.722 123.705 285.947 45.667 232.814 0.705 -21.604 238.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519S Wed Oct 4 15:08:52 2017 -18.79174 -18.74624 -10.01718 -9.94397 -9.92559 -9.91172 -9.90386 -9.89465 -9.89094 -9.89020 -9.88899 -9.88748 -9.88118 -9.88078 -9.87926 -9.87495 -0.98954 -0.91497 -0.76611 -0.73943 -0.73226 -0.66404 -0.66057 -0.63367 -0.62381 -0.60157 -0.55600 -0.51574 -0.50492 -0.49361 -0.48836 -0.47597 -0.45691 -0.43202 -0.41839 -0.41034 -0.40099 -0.39464 -0.38096 -0.37391 -0.37095 -0.35590 -0.35359 -0.35095 -0.34585 -0.32355 -0.32248 -0.31339 -0.30966 -0.29563 -0.28395 -0.28225 -0.28122 -0.27672 -0.27243 -0.26403 -0.26154 -0.25964 -0.23600 -0.23354 -0.21922 -0.07764 0.03383 0.05472 0.07986 0.09018 0.09394 0.10225 0.10422 0.11030 0.11368 0.11760 0.12314 0.12841 0.13675 0.13737 0.13941 0.14991 0.15513 0.15681 0.15782 0.16719 0.16758 0.17798 0.18243 0.18586 0.19629 0.20174 0.20513 0.20624 0.21566 0.22182 0.22784 0.23753 0.24394 0.24610 0.25118 0.25572 0.26154 0.27249 0.27444 0.28120 0.29194 0.29694 0.29934 0.30310 0.30657 0.31265 0.31741 0.32765 0.33726 0.34374 0.35139 0.36121 0.36791 0.38324 0.38853 0.39109 0.40151 0.40335 0.41798 0.42586 0.43671 0.43821 0.44553 0.45880 0.46333 0.46943 0.47818 0.48475 0.49354 0.50332 0.51581 0.52780 0.54732 0.54932 0.56607 0.57299 0.58243 0.60369 0.64950 0.67072 0.68516 0.71238 0.75133 0.75661 0.76890 0.81622 0.83712 0.85908 0.88013 0.89797 0.91649 0.92336 0.93450 0.94390 0.96076 0.97045 0.97374 1.00444 1.02104 1.04757 1.05337 1.05458 1.07472 1.07993 1.08922 1.10207 1.10930 1.12357 1.14707 1.15603 1.16263 1.17568 1.19111 1.21636 1.23867 1.25403 1.27705 1.30993 1.31723 1.34372 1.40319 1.47192 1.54114 1.55751 1.73305 1.79887 22.33085 22.45349 22.49567 22.55107 22.60460 22.60504 22.61161 22.62686 22.65471 22.68295 22.69898 22.70293 22.71383 22.72003 41.54320 41.57340 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.302401 -0.275822 -0.101270 -0.098901 -0.070250 -0.480248 -0.462740 -0.473441 -0.459231 -0.445520 -0.447184 -0.426530 0.271172 -0.350894 -0.073822 -0.734124 0.246481 0.216256 0.258227 0.225254 0.205071 0.190002 0.252390 0.217151 0.196990 0.211348 0.236176 0.221446 0.211464 0.203263 0.215375 0.213355 0.203123 0.255950 0.252232 0.234033 0.231496 0.234124 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 O O C C C C C C C C C C C C C C -0.302401 -0.275822 0.145211 0.117355 0.187977 -0.049924 -0.020348 -0.059301 -0.011707 -0.012611 -0.028546 -0.010052 0.271172 -0.094944 0.178409 -0.034471 0.00000 -2.03167287e-01 1.71013789e-01 -6.47137565e-01 1.95762392e+02 1.98034125e+01 1.55035675e+02 1.24867847e+00 -4.72175620e+00 1.23704936e+02 -43.0700 -17.9881 -0.0011 -0.0009 -0.0008 3.6621 7.1716 21.8528 24.8024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.1799 20.0476 24.5475 39.5585 66.9709 96.2829 113.7961 124.3589 132.3596 197.9258 199.0171 203.2719 230.6204 269.8263 283.0999 333.6078 367.6147 385.6163 444.3981 466.5562 550.6107 579.6763 615.1346 652.8216 654.2834 711.9748 764.7399 782.7987 810.1757 840.4791 857.7890 866.2142 883.9704 895.5904 904.4637 916.1485 918.7138 946.3991 953.9773 968.7848 971.8521 984.9166 989.2003 1033.1764 1053.0360 1056.9512 1071.6056 1088.7420 1096.1321 1104.3977 1113.5669 1123.6373 1151.2993 1164.1367 1174.1309 1190.8713 1200.9062 1219.5370 1226.8718 1247.6999 1265.9938 1270.4750 1281.9138 1289.3228 1290.7990 1295.8993 1296.5508 1298.8278 1302.6144 1308.1762 1310.4397 1329.1990 1345.5474 1357.8014 1394.3009 1455.2535 1457.8716 1462.3766 1464.8817 1468.4478 1471.0927 1473.8517 1478.3781 1490.4066 1610.4256 1669.0878 2934.8982 2967.4664 2968.8717 2969.3098 2975.7704 2979.7302 2990.5410 2997.1956 2997.9278 3007.2567 3035.9963 3041.9403 3047.7696 3050.5998 3056.3829 3058.6059 3064.9086 3074.2796 3079.7846 3084.6394 3109.5828 3150.7231 1.6212 3.8187 4.0136 3.1548 3.2371 3.1612 2.6495 1.8176 2.5282 2.2886 2.1780 1.8500 5.6738 3.1054 3.2876 2.6931 3.2590 3.7222 2.8741 2.7373 2.3597 2.1476 2.6240 3.9366 3.4914 3.8613 1.3083 2.3607 1.5896 1.8780 2.0855 3.0562 2.8553 2.3071 1.8868 1.9927 2.5429 2.2206 1.5687 1.5795 1.5104 3.7695 1.0768 1.7106 1.5980 2.8744 2.5971 1.8138 2.0194 1.8205 1.4764 2.8369 2.3332 1.9410 1.4816 1.4238 1.5468 1.3263 1.2112 1.3482 1.3473 1.2761 1.2360 1.3951 1.2581 1.2771 1.3620 1.3326 1.3921 1.4438 1.3289 1.4476 1.3796 1.7237 1.2321 1.0839 1.0472 1.0805 1.0712 1.0860 1.0846 1.0842 1.1002 1.1004 11.1049 5.8095 1.0816 1.0776 1.0634 1.0377 1.0655 1.0704 1.0610 1.0600 1.0672 1.0653 1.0983 1.0957 1.0875 1.0997 1.1000 1.0972 1.1006 1.1045 1.1023 1.0969 1.0934 1.0922 0.0017 0.0009 0.0014 0.0029 0.0086 0.0173 0.0202 0.0166 0.0261 0.0528 0.0508 0.0450 0.1778 0.1332 0.1552 0.1766 0.2595 0.3261 0.3344 0.3511 0.4215 0.4252 0.5850 0.9885 0.8806 1.1532 0.4508 0.8523 0.6148 0.7816 0.9041 1.3511 1.3146 1.0903 0.9094 0.9854 1.2646 1.1718 0.8411 0.8734 0.8405 2.1544 0.6208 1.0758 1.0440 1.8919 1.7571 1.2667 1.4296 1.3082 1.0786 2.1103 1.8221 1.5498 1.2034 1.1897 1.3143 1.1622 1.0741 1.2366 1.2722 1.2136 1.1967 1.3664 1.2351 1.2636 1.3489 1.3245 1.3917 1.4558 1.3445 1.5069 1.4717 1.8723 1.4113 1.3525 1.3114 1.3614 1.3543 1.3797 1.3829 1.3876 1.4168 1.4402 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