Gaussian 09 GINC-KIMIK2132 CBGUSER 000090830 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7006.inp" -scrdir="/scratch/" chk=000090830.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090830 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 8 4 7 8 16 5 8 9 17 6 15 18 6 11 12 10 19 20 10 21 22 23 24 13 25 26 14 27 28 14 29 30 31 32 33 34 35 1.2268 1.5498 1.5398 1.5106 1.0966 1.5158 1.5131 1.5335 1.0959 1.5316 1.5378 1.0982 1.3539 1.512 1.5143 1.5319 1.0963 1.0985 1.5344 1.098 1.0963 1.0961 1.0964 1.5273 1.0966 1.097 1.5279 1.0965 1.0967 1.5202 1.0975 1.0958 1.0974 1.0958 1.0956 1.0958 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 8 5 5 5 8 8 9 2 2 2 6 6 15 3 3 6 4 4 5 2 2 2 10 10 19 1 1 2 3 3 3 10 10 21 7 7 7 9 9 23 5 5 5 13 13 25 6 6 6 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 4 4 4 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 16 8 16 16 8 9 17 9 17 17 6 15 18 15 18 18 6 11 11 5 12 12 10 19 20 19 20 20 2 3 3 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 114.5265 107.3718 110.47 107.6378 107.6889 109.0097 107.8823 112.1698 110.6388 107.2552 108.0344 110.6734 114.3861 109.2059 107.7154 109.7277 108.2438 107.309 122.5019 114.983 122.4911 122.6195 115.7465 121.6135 114.7902 110.0211 108.1057 109.5006 107.7016 106.3502 123.1458 123.2175 113.6314 112.3013 109.0416 110.6663 108.5055 109.4164 106.7294 112.0012 109.7629 109.3728 110.1356 109.3381 106.0506 114.1082 109.8479 108.3971 108.2167 109.0362 107.0 113.9125 109.8338 108.6955 108.1977 108.8271 107.1581 110.7128 109.6755 109.7167 109.5377 110.2367 106.8827 110.5407 109.7702 109.6962 109.6419 110.1752 106.9476 110.7747 111.5842 111.4998 107.9841 106.8586 107.939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 7 7 7 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 7 7 16 16 8 8 9 9 17 17 5 5 9 9 17 17 5 5 5 8 8 8 17 17 17 2 2 15 15 18 18 2 2 2 6 6 6 18 18 18 3 3 11 11 3 3 3 6 6 6 4 4 4 5 5 5 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 15 18 6 15 18 6 15 18 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 6 11 6 11 6 11 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 5 12 5 12 5 12 33 34 35 33 34 35 33 34 35 4 12 4 12 13 25 26 13 25 26 14 27 28 14 27 28 9 23 24 9 23 24 9 23 24 7 23 24 7 23 24 7 23 24 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 -82.7327 153.8745 37.6416 36.7205 -86.6722 157.0949 155.4764 32.0837 -84.1493 68.6064 -55.425 -171.1697 -50.6977 -174.7292 69.5261 -168.0952 67.8734 -47.8713 115.1877 -63.9944 -121.0412 59.7766 -4.5048 176.313 -25.1811 156.5634 92.7262 -85.5293 -143.1595 38.585 -121.715 57.4665 117.2599 -63.5585 -2.0746 177.1069 -61.399 178.3044 61.1981 56.8802 -63.4164 179.4773 174.5059 54.2094 -62.897 -8.4688 169.9099 114.6427 -66.9786 -128.5488 49.8299 -54.06 66.285 -172.9289 179.8258 -59.8293 60.9569 62.4317 -177.2234 -56.4372 2.3741 -175.9111 -179.5007 2.2142 -169.4368 -47.7252 68.8669 12.3074 134.0191 -109.3888 -163.5663 -42.0264 74.9187 14.8302 136.3701 -106.6849 47.728 -74.9345 169.1045 172.0349 49.3723 -66.5887 -72.719 164.6185 48.6575 -50.4716 71.9791 -171.8681 70.1349 -167.4144 -51.2615 -173.7722 -51.3216 64.8313 -42.9814 78.0101 -164.8751 -165.588 -44.5965 72.5183 78.3618 -160.6467 -43.5319 -45.4535 75.6191 -167.1438 -167.8961 -46.8234 70.4137 75.9885 -162.9388 -45.7017 59.6468 -61.502 -178.9459 -61.4263 177.4249 59.981 -178.7651 60.0862 -57.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8170 LenP2D= 28008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00277 0.00446 0.00528 0.00664 0.00804 0.00916 0.01026 0.01166 0.01565 0.02207 0.02618 0.03002 0.03316 0.03989 0.04073 0.04117 0.04262 0.04395 0.04635 0.04782 0.04862 0.05002 0.05101 0.05179 0.05334 0.05406 0.05503 0.05522 0.05604 0.05698 0.05757 0.05998 0.06069 0.07252 0.07369 0.07468 0.07902 0.07950 0.08005 0.08132 0.08377 0.08438 0.09260 0.09428 0.09497 0.09598 0.11486 0.12105 0.12198 0.14176 0.15013 0.15958 0.16004 0.16305 0.17032 0.18028 0.18654 0.19560 0.22035 0.24476 0.25004 0.26191 0.26677 0.26906 0.27803 0.28062 0.28320 0.28697 0.28857 0.28914 0.29263 0.29681 0.30008 0.30431 0.30620 0.31509 0.33868 0.33903 0.33930 0.33963 0.33970 0.33990 0.34050 0.34063 0.34074 0.34093 0.34097 0.34124 0.34134 0.34152 0.34164 0.34204 0.34211 0.34284 0.34392 0.35507 0.49701 0.89310 RFO step: Lambda=-2.05942166D-07. 1 2 0.00112473 0.00000093 0.00000082 0.00000040 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 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 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 D119 D120 D121 2.38135 2.96570 2.95699 2.87769 2.08939 2.89697 2.87747 2.97224 2.09031 2.89908 2.94152 2.10441 2.58462 2.87985 2.88787 2.92433 2.09338 2.09541 2.92032 2.09475 2.09159 2.09018 2.09178 2.91962 2.09614 2.10166 2.91866 2.09750 2.09883 2.91627 2.09444 2.09070 2.09516 2.09112 2.08895 2.08866 2.08681 1.97632 1.90753 1.90029 1.88543 1.89752 1.89526 1.90468 1.94133 1.92665 1.88563 1.89927 1.90538 1.98783 1.91478 1.87308 1.93327 1.88006 1.86980 2.12087 2.01116 2.15042 2.14882 2.01436 2.11996 1.97410 1.89917 1.88802 1.92575 1.90768 1.86564 2.16725 2.16214 1.95359 1.93994 1.89129 1.90917 1.92134 1.93164 1.86865 1.94434 1.91443 1.91411 1.90670 1.91715 1.86541 1.98041 1.90002 1.90511 1.91779 1.91534 1.83979 1.97128 1.90375 1.91478 1.92350 1.90346 1.84268 1.92631 1.91037 1.92094 1.90083 1.93600 1.86827 1.91797 1.91407 1.92113 1.90798 1.93215 1.86991 1.92840 1.93129 1.94886 1.88612 1.87942 1.88764 -1.47656 2.62852 0.60272 0.62606 -1.55204 2.70534 2.69373 0.51563 -1.51018 1.16450 -0.98217 -3.00297 -0.95063 -3.09730 1.16508 -3.00423 1.13229 -0.88852 2.07493 -1.08735 -2.05093 1.06997 0.00413 3.12503 -0.49509 2.68647 1.58363 -1.51800 -2.58166 0.59990 -2.15636 1.00586 2.01380 -1.10717 -0.05293 3.10929 -1.08276 3.08700 1.05546 1.00732 -1.10610 -3.13765 3.07014 0.95672 -1.07482 -0.15136 3.00004 2.01682 -1.11496 -2.22667 0.92474 -1.01866 1.06959 -3.10995 3.05522 -1.13972 0.96393 1.00921 3.09746 -1.08208 0.08586 -3.06613 -3.09895 0.03225 -2.98455 -0.84316 1.15666 0.19777 2.33915 -1.94421 -2.85021 -0.70503 1.30553 0.30102 2.44620 -1.82643 0.89869 -1.21460 3.02493 3.03056 0.91727 -1.12638 -1.20588 2.96402 0.92036 -0.91684 1.20096 -3.04132 1.17885 -2.98653 -0.94563 -3.04202 -0.92422 1.11669 -0.74473 1.34712 -2.88734 -2.87627 -0.78442 1.26431 1.39160 -2.79974 -0.75101 -0.84533 1.25247 -2.97767 -2.97948 -0.88168 1.17136 1.28848 -2.89691 -0.84386 1.07595 -1.02554 -3.08145 -1.02164 -3.12313 1.10415 -3.07345 1.10824 -0.94767 0.00005 -0.00006 0.00002 0.00006 0.00004 0.00001 0.00009 -0.00001 0.00005 0.00007 -0.00001 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00005 0.00000 0.00005 0.00000 0.00004 -0.00001 0.00005 0.00003 0.00005 0.00002 0.00002 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 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0.00010 0.00011 -0.00005 0.00008 -0.00012 0.00006 0.00002 0.00003 0.00010 0.00002 0.00019 -0.00001 0.00009 -0.00001 0.00014 0.00019 0.00011 0.00000 0.00007 0.00003 0.00003 -0.00008 0.00002 0.00011 0.00002 0.00010 0.00005 0.00006 0.00008 0.00011 0.00070 0.00022 -0.00061 -0.00016 -0.00029 0.00039 0.00022 -0.00016 -0.00039 -0.00036 0.00028 0.00000 0.00059 0.00017 -0.00030 -0.00024 -0.00024 0.00010 -0.00016 0.00007 -0.00002 0.00003 -0.00001 0.00012 -0.00010 0.00004 -0.00014 0.00005 0.00003 0.00014 0.00005 -0.00021 0.00004 0.00016 0.00029 -0.00015 -0.00018 -0.00016 0.00016 -0.00005 -0.00013 -0.00009 0.00005 0.00005 0.00036 -0.00005 -0.00021 -0.00020 0.00016 -0.00009 -0.00019 0.00023 -0.00006 0.00002 -0.00009 0.00010 0.00049 -0.00001 -0.00026 -0.00007 -0.00012 -0.00005 0.00006 -0.00005 -0.00014 0.00029 -0.00023 0.00008 0.00003 0.00013 -0.00023 -0.00001 0.00002 0.00006 -0.00028 -0.00033 -0.00046 -0.00048 -0.00054 -0.00066 -0.00030 -0.00036 -0.00048 0.00023 0.00040 0.00040 -0.00030 -0.00013 -0.00014 0.00047 0.00064 0.00063 0.00173 0.00095 0.00192 0.00114 0.00123 0.00046 0.00024 0.00001 0.00014 -0.00009 0.00053 0.00031 -0.00169 -0.00092 -0.00196 -0.00119 -0.00187 -0.00110 -0.00026 -0.00020 -0.00025 0.00011 0.00016 0.00011 -0.00039 -0.00033 -0.00039 0.00041 0.00096 0.00095 0.00150 0.00036 0.00091 -0.00005 0.00005 0.00006 -0.00026 -0.00016 -0.00015 0.00033 0.00042 0.00044 -0.00023 -0.00081 0.00001 -0.00057 -0.00144 -0.00150 -0.00174 -0.00167 -0.00173 -0.00198 0.00139 0.00146 0.00168 0.00194 0.00200 0.00222 -0.00040 -0.00035 -0.00031 -0.00054 -0.00049 -0.00045 -0.00056 -0.00051 -0.00047 0.00052 0.00050 0.00054 0.00064 0.00062 0.00066 0.00024 0.00022 0.00026 0.00231 0.00253 0.00230 0.00228 0.00249 0.00227 0.00241 0.00262 0.00240 -0.00109 -0.00073 -0.00075 -0.00127 -0.00091 -0.00093 -0.00135 -0.00099 -0.00101 -0.00103 -0.00118 -0.00131 -0.00128 -0.00143 -0.00156 -0.00110 -0.00125 -0.00138 2.38129 2.96527 2.95724 2.87789 2.08944 2.89689 2.87777 2.97217 2.09041 2.89919 2.94147 2.10449 2.58450 2.87991 2.88788 2.92437 2.09349 2.09542 2.92050 2.09474 2.09167 2.09017 2.09191 2.91981 2.09624 2.10165 2.91873 2.09753 2.09886 2.91619 2.09446 2.09081 2.09518 2.09122 2.08900 2.08872 2.08688 1.97643 1.90823 1.90051 1.88482 1.89736 1.89497 1.90507 1.94155 1.92649 1.88524 1.89891 1.90566 1.98783 1.91536 1.87324 1.93297 1.87983 1.86957 2.12097 2.01100 2.15049 2.14880 2.01439 2.11994 1.97422 1.89907 1.88806 1.92561 1.90772 1.86567 2.16739 2.16220 1.95338 1.93998 1.89145 1.90945 1.92119 1.93146 1.86849 1.94450 1.91438 1.91399 1.90661 1.91720 1.86546 1.98078 1.89997 1.90490 1.91759 1.91550 1.83970 1.97109 1.90398 1.91472 1.92351 1.90337 1.84278 1.92681 1.91036 1.92068 1.90076 1.93588 1.86822 1.91803 1.91402 1.92099 1.90826 1.93192 1.86998 1.92844 1.93142 1.94863 1.88610 1.87943 1.88771 -1.47684 2.62818 0.60226 0.62558 -1.55258 2.70468 2.69343 0.51527 -1.51066 1.16474 -0.98177 -3.00258 -0.95093 -3.09743 1.16494 -3.00376 1.13293 -0.88789 2.07666 -1.08640 -2.04901 1.07112 0.00536 3.12549 -0.49486 2.68648 1.58377 -1.51808 -2.58113 0.60021 -2.15805 1.00493 2.01184 -1.10836 -0.05480 3.10819 -1.08302 3.08680 1.05521 1.00743 -1.10594 -3.13753 3.06976 0.95639 -1.07521 -0.15096 3.00100 2.01777 -1.11346 -2.22631 0.92565 -1.01871 1.06963 -3.10989 3.05496 -1.13988 0.96378 1.00954 3.09788 -1.08164 0.08563 -3.06694 -3.09894 0.03168 -2.98599 -0.84466 1.15491 0.19609 2.33743 -1.94619 -2.84881 -0.70357 1.30720 0.30295 2.44820 -1.82422 0.89829 -1.21495 3.02462 3.03002 0.91678 -1.12684 -1.20644 2.96350 0.91989 -0.91632 1.20146 -3.04078 1.17950 -2.98591 -0.94496 -3.04177 -0.92399 1.11695 -0.74242 1.34964 -2.88503 -2.87399 -0.78193 1.26657 1.39401 -2.79712 -0.74861 -0.84642 1.25174 -2.97842 -2.98075 -0.88259 1.17043 1.28713 -2.89790 -0.84488 1.07493 -1.02672 -3.08276 -1.02291 -3.12456 1.10258 -3.07455 1.10699 -0.94905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.005724 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.723117e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 8 4 7 8 16 5 8 9 17 6 15 18 6 11 12 10 19 20 10 21 22 23 24 13 25 26 14 27 28 14 29 30 31 32 33 34 35 1.2602 1.5694 1.5648 1.5228 1.1057 1.533 1.5227 1.5728 1.1061 1.5341 1.5566 1.1136 1.3677 1.524 1.5282 1.5475 1.1078 1.1088 1.5454 1.1085 1.1068 1.1061 1.1069 1.545 1.1092 1.1121 1.5445 1.1099 1.1107 1.5432 1.1083 1.1064 1.1087 1.1066 1.1054 1.1053 1.1043 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 7 7 8 5 5 5 8 8 9 2 2 2 6 6 15 3 3 6 4 4 5 2 2 2 10 10 19 1 1 2 3 3 3 10 10 21 7 7 7 9 9 23 5 5 5 13 13 25 6 6 6 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 4 4 4 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 16 8 16 16 8 9 17 9 17 17 6 15 18 15 18 18 6 11 11 5 12 12 10 19 20 19 20 20 2 3 3 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 113.2346 109.2935 108.8785 108.0272 108.7198 108.5903 109.1302 111.2298 110.3887 108.0384 108.8204 109.1701 113.8942 109.7085 107.3193 110.7683 107.7197 107.1319 121.5168 115.231 123.2101 123.1183 115.4146 121.4646 113.1077 108.8143 108.1756 110.3372 109.302 106.8934 124.1744 123.8817 111.9326 111.1501 108.363 109.3871 110.0849 110.6747 107.0659 111.4023 109.689 109.6707 109.2459 109.8447 106.8802 113.4694 108.8631 109.1549 109.8815 109.7411 105.4124 112.9459 109.0766 109.7088 110.2082 109.0603 105.5779 110.3696 109.4562 110.0617 108.9096 110.9243 107.0441 109.8915 109.6683 110.0724 109.3191 110.704 107.1378 110.4894 110.6547 111.6613 108.0665 107.6826 108.1539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 7 7 7 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 7 7 16 16 8 8 9 9 17 17 5 5 9 9 17 17 5 5 5 8 8 8 17 17 17 2 2 15 15 18 18 2 2 2 6 6 6 18 18 18 3 3 11 11 3 3 3 6 6 6 4 4 4 5 5 5 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 11 11 11 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 15 18 6 15 18 6 15 18 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 6 11 6 11 6 11 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 5 12 5 12 5 12 33 34 35 33 34 35 33 34 35 4 12 4 12 13 25 26 13 25 26 14 27 28 14 27 28 9 23 24 9 23 24 9 23 24 7 23 24 7 23 24 7 23 24 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 -84.6008 150.603 34.533 35.8708 -88.9255 155.0046 154.3395 29.5433 -86.5267 66.7211 -56.2741 -172.0578 -54.467 -177.4621 66.7541 -172.1297 64.8752 -50.9085 118.8848 -62.3008 -117.5094 61.3049 0.2365 179.0508 -28.3668 153.9231 90.7353 -86.9747 -147.9182 34.3718 -123.5502 57.6314 115.382 -63.4364 -3.0326 178.149 -62.0377 176.872 60.4732 57.7152 -63.3751 -179.7738 175.9063 54.816 -61.5827 -8.6725 171.8896 115.5554 -63.8825 -127.5785 52.9836 -58.365 61.283 -178.1869 175.0509 -65.3011 55.229 57.8235 177.4714 -61.9985 4.9191 -175.6761 -177.5568 1.8479 -171.0019 -48.3096 66.2716 11.3313 134.0236 -111.3951 -163.3049 -40.395 74.8011 17.2471 140.1569 -104.6469 51.4909 -69.5916 173.3156 173.6383 52.5557 -64.537 -69.0918 169.8256 52.7329 -52.5311 68.81 -174.2548 67.5432 -171.1157 -54.1805 -174.2947 -52.9537 63.9815 -42.6698 77.1842 -165.4323 -164.798 -44.944 72.4395 79.7326 -160.4134 -43.0299 -48.4336 71.7614 -170.608 -170.7118 -50.5168 67.1139 73.8244 -165.9805 -48.3499 61.6476 -58.759 -176.5539 -58.5355 -178.942 63.2631 -176.0958 63.4976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411083 0.000000 2.414130 2.530552 0.000000 3.395162 1.549808 2.994481 0.000000 3.422888 2.919951 1.515760 2.532663 0.000000 3.790906 2.589904 2.517162 1.531551 1.353932 0.000000 3.431364 1.539812 2.949981 2.598883 3.511474 3.372522 0.000000 1.226759 1.510596 1.513074 2.466129 2.448549 2.781000 2.462213 0.000000 3.397732 2.979580 1.533534 3.696454 2.530523 3.382066 2.542053 2.453096 0.000000 4.013834 2.587599 2.547926 3.236475 3.049915 3.314215 1.531860 2.904979 1.534388 0.000000 4.616527 4.426257 2.553338 3.940944 1.511990 2.513673 4.872552 3.798972 3.325839 4.083195 0.000000 5.227808 3.955860 3.919270 2.579508 2.505171 1.514347 4.641764 4.281615 4.684909 4.489007 2.960374 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-1139.0766 -675.2859 -10.6973 28.7638 2.0547 4.0875 20.7338 9.7308 -521.9448 -503.4303 -292.6622 1.6293 -6.1816 -4.1424 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462267 0.000000 2.458862 2.523829 0.000000 3.511551 1.569379 3.009433 0.000000 3.508104 2.937803 1.533009 2.552851 0.000000 3.903133 2.601329 2.532370 1.534126 1.367720 0.000000 3.479183 1.564773 2.970793 2.617062 3.561648 3.397147 0.000000 1.260156 1.522806 1.522691 2.522131 2.489716 2.832512 2.498456 0.000000 3.468239 2.998560 1.572843 3.710277 2.563236 3.389874 2.555038 2.505124 0.000000 4.083410 2.596903 2.572155 3.205312 3.065940 3.280787 1.547490 2.952022 1.545365 0.000000 4.685988 4.456486 2.581525 3.974366 1.523952 2.544860 4.945834 3.837162 3.378011 4.132600 0.000000 5.352190 3.983706 3.950447 2.588673 2.527454 1.528193 4.684448 4.344103 4.704615 4.466024 3.000502 0.000000 5.829202 5.344142 3.951339 4.434064 2.566096 2.912110 5.950831 4.981388 4.770332 5.233029 1.544998 2.527627 0.000000 6.236089 5.125976 4.390042 3.936413 2.881716 2.561479 5.609186 5.215534 4.989638 4.980507 2.535424 1.544486 1.543224 0.000000 3.859131 2.556084 4.092246 1.556587 3.591226 2.543625 3.903743 3.298636 5.082805 4.716529 4.870091 3.126174 5.064055 4.618536 0.000000 2.583145 1.105657 3.467958 2.192788 3.941952 3.493176 2.186667 2.148242 3.970279 3.529983 5.457696 4.759490 6.280392 6.035679 2.566520 0.000000 2.582643 3.470212 1.106144 3.983464 2.180645 3.379003 3.967530 2.151481 2.199999 3.520115 2.685235 4.679252 4.140825 4.920497 4.866208 4.284090 0.000000 4.469029 2.177985 3.805705 1.113605 3.284171 2.152582 2.649608 3.427126 4.144053 3.235935 4.603485 2.768188 4.923462 4.101981 2.164329 2.681683 4.858635 0.000000 4.414524 2.189457 3.957788 2.820891 4.272364 3.801011 1.107770 3.458039 3.514507 2.193956 5.645938 4.846044 6.460404 5.863077 4.012981 2.539258 5.002852 2.416422 0.000000 3.432318 2.181856 3.421907 3.549461 4.352717 4.368378 1.108841 2.770572 2.868941 2.181431 5.701103 5.731495 6.841228 6.632344 4.657233 2.438788 4.239304 3.672205 1.780611 0.000000 3.390130 3.415898 2.191144 4.460597 3.505336 4.349906 2.866622 2.750817 1.108493 2.189396 4.291220 5.739957 5.754853 6.072683 5.730983 4.192733 2.480776 4.929844 3.887900 2.737927 0.000000 4.398803 3.997266 2.203324 4.452226 2.808621 3.801046 3.517326 3.467878 1.106820 2.195675 3.114586 4.892073 4.502666 4.828677 5.852815 5.019205 2.539580 4.819977 4.358299 3.884887 1.781553 0.000000 4.672478 2.921139 2.876221 2.948154 2.777753 2.758756 2.184372 3.436591 2.176786 1.106075 3.721909 3.665053 4.573118 4.093294 4.503070 3.924709 3.876277 2.792698 2.482294 3.090952 3.093462 2.480566 0.000000 4.954082 3.543996 3.531066 4.224219 4.095120 4.336481 2.184765 3.922600 2.185137 1.106920 5.002527 5.413127 6.106168 5.809799 5.729483 4.346220 4.356588 4.089699 2.558882 2.467634 2.489474 2.560356 1.777554 0.000000 4.550609 4.901913 2.742285 4.619536 2.155426 3.317610 5.512081 3.964600 3.731016 4.778174 1.109228 3.891393 2.187012 3.484567 5.347600 5.823719 2.390641 5.402652 6.335577 6.123629 4.439288 3.483007 4.569548 5.641437 0.000000 5.245897 4.890797 2.884062 4.559965 2.161376 3.201451 5.039782 4.322747 3.148168 3.928260 1.112148 3.643564 2.187385 2.947831 5.671448 5.960513 2.990265 5.029036 5.728981 5.753750 4.058150 2.545584 3.506868 4.607075 1.767192 0.000000 5.940783 4.169485 4.618100 2.702891 3.335560 2.162434 4.671340 4.869472 5.129357 4.551282 3.942337 1.109950 3.491612 2.191295 3.266530 4.864234 5.482062 2.423972 4.575452 5.766729 6.164476 5.359517 3.649653 5.389981 4.906946 4.409655 0.000000 5.544268 4.424395 4.525836 2.968686 3.149293 2.171109 5.388737 4.717882 5.516968 5.372105 3.562322 1.110653 2.876619 2.177006 2.927023 5.027047 5.139028 3.292832 5.554121 6.388210 6.491303 5.776784 4.666599 6.372926 4.246710 4.396219 1.768518 0.000000 5.778868 5.540731 4.293599 4.572074 2.958718 3.168976 6.399819 5.103308 5.384390 5.898836 2.180858 2.741110 1.108328 2.172219 4.865603 6.355220 4.378481 5.194541 6.927872 7.261779 6.302327 5.264640 5.317271 6.858706 2.426422 3.080973 3.793832 2.646739 0.000000 6.755380 6.359930 4.759780 5.500988 3.500608 3.969721 6.847617 5.929815 5.420109 5.965138 2.187175 3.498914 1.106353 2.196604 6.167138 7.329452 4.814082 5.931752 7.364604 7.715152 6.376102 4.950157 5.286607 6.734441 2.609966 2.424061 4.354044 3.843852 1.780794 0.000000 6.546038 5.244433 4.461295 4.202205 3.102526 2.909999 5.410483 5.419369 4.701137 4.560916 2.759040 2.183432 2.177814 1.108712 5.166591 6.229941 5.065475 4.180715 5.608329 6.432815 5.804377 4.399218 3.582123 5.233838 3.821068 2.746947 2.467166 3.085231 3.088214 2.551725 0.000000 7.213435 6.076445 5.471720 4.761540 3.948982 3.506777 6.600917 6.232689 6.093336 6.023554 3.503454 2.187029 2.193975 1.106576 5.224944 6.919554 5.966138 4.833346 6.760016 7.649887 7.178618 5.905750 5.086383 6.821436 4.343949 3.903170 2.578487 2.441779 2.540667 2.513509 1.782358 0.000000 4.189250 2.786546 4.811591 2.202166 4.531167 3.503885 4.015894 3.772717 5.649759 5.111280 5.891813 4.099856 6.147133 5.623078 1.105426 2.374815 5.616756 2.488190 3.941219 4.629654 6.176992 6.522067 5.012233 6.028569 6.364127 6.634417 4.036765 3.927727 5.970591 7.248581 6.091461 6.203486 0.000000 3.310065 2.813044 3.918505 2.204159 3.562156 2.844249 4.338593 3.047382 5.153743 5.104634 4.754099 3.569849 5.034923 4.917096 1.105271 2.772839 4.478945 3.094277 4.678725 4.951770 5.705845 5.929378 5.021596 6.165595 5.006287 5.664280 3.995266 3.220728 4.667650 6.129171 5.580505 5.549889 1.789246 0.000000 4.855077 3.533350 4.805222 2.216166 3.983972 2.778987 4.754055 4.246574 5.804943 5.398580 5.045220 2.773511 4.896748 4.273474 1.104290 3.636622 5.557427 2.532709 4.746970 5.608144 6.567603 6.447368 4.982073 6.402377 5.597571 5.885472 2.810133 2.304887 4.618205 5.963506 4.932555 4.668351 1.784094 1.789315 0.000000 0.8811941 0.5261781 0.4556229 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8158 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.504750363869 -619.634915930555 -0.130165566686 -619.807563241467 -0.172647310912 -619.327548022303 0.480015219164 -619.801127798327 -0.473579776024 -619.858737268129 -0.057609469801 -619.858826717321 -0.000089449193 -619.858854141496 -0.000027424175 -619.858856468110 -0.000002326613 -619.858666058022 0.000190410088 -619.858666749648 -0.000000691626 -619.858666501908 0.000000247740 -619.858666826958 -0.000000325050 -619.858666831344 -0.000000004386 -619.858666831834 -0.000000000491 -619.858666831963 -0.000000000129 -619.858666831949 0.000000000014 -619.858666832 17 6.173876316849e+02 -3.591853316299e+03 1.279221249691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33456506e-01 -1.56790890e-01 1.20079189e+00 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 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 0.026074242 0.005071042 -0.043446751 -0.002902803 -0.007120153 0.001444315 0.000596930 0.009982349 -0.001181694 -0.003448869 0.000286844 -0.004036285 -0.005794864 -0.006622655 -0.004720051 0.006424165 0.003817113 0.009727829 0.003996878 -0.003366434 0.005597292 -0.014819359 -0.001412991 0.024076812 0.003067241 -0.008411615 0.009591424 -0.004423489 0.000537007 0.001039928 -0.000788393 0.001843144 -0.001002057 0.000623028 -0.000649748 -0.000750212 -0.002582287 -0.002008107 -0.001506474 -0.002125393 0.001269196 0.001347812 -0.001481321 0.006134165 -0.000342826 0.001422501 0.005351356 -0.002935969 -0.000725160 -0.004384838 -0.004736904 -0.000983308 0.002288015 0.009038159 0.000236498 0.005608942 0.005567024 0.007260475 -0.000256970 -0.001930497 0.005486969 -0.003527543 -0.003624808 -0.004434886 -0.005774356 -0.000077216 -0.006828904 0.001568477 0.001164875 0.003418180 -0.003884678 0.004546809 0.003461693 -0.005123165 -0.005899171 0.000433302 -0.008884756 0.003875895 0.002869818 0.006733236 0.005617031 -0.002637417 0.007934059 -0.003604129 -0.000716632 0.004288283 -0.005350410 -0.005460356 -0.004808726 -0.000808651 0.001127575 -0.004348389 0.005684040 -0.006351654 0.003357835 0.001662850 0.005353783 0.003716741 0.000926833 0.000671876 -0.002165482 -0.005513243 -0.006020059 0.002962800 0.000558420 0.043446751 0.007116002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.866583817475 -619.866611258701 -0.000027441226 -619.866611011607 0.000000247094 -619.866611463724 -0.000000452117 -619.866611537912 -0.000000074188 -619.866611548230 -0.000000010319 -619.866611548629 -0.000000000399 -619.866611548647 -0.000000000018 -619.866611548623 0.000000000024 -619.866611549 9 6.165482554466e+02 -3.568673341678e+03 1.268138528152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.13254 0.85914 0.97840 0.85486 1.06017 1.22266 1.08362 0.32718 0.40478 0.26034 1.17431 0.81398 0.72051 0.63894 0.88029 0.88738 0.86524 0.10619 0.10619 0.00823 1.17427 0.81396 0.71789 0.68689 0.86837 0.87784 0.90393 0.04942 0.10342 0.14220 1.17434 0.81400 0.71952 0.64348 0.84849 0.86225 0.90216 0.03703 0.06253 0.13582 1.17441 0.81382 0.74123 0.48111 0.86838 0.89196 0.80389 -0.08622 -0.05441 0.15314 1.17441 0.81385 0.74158 0.46809 0.87594 0.89050 0.79805 -0.07044 -0.08648 0.16282 1.17432 0.81418 0.72293 0.65581 0.89840 0.87769 0.87169 0.19511 0.11284 0.14651 1.17467 0.81369 0.79003 0.37151 0.75735 0.84096 0.84102 0.12633 0.11785 0.07278 1.17433 0.81417 0.72433 0.64733 0.91493 0.88341 0.84543 0.22262 0.16552 0.05304 1.17428 0.81426 0.72221 0.63147 0.90933 0.87013 0.88119 0.17290 0.09836 0.14329 1.17426 0.81416 0.72243 0.65019 0.86341 0.89435 0.91594 0.08064 0.18414 0.22529 1.17426 0.81417 0.72119 0.65700 0.86872 0.89358 0.91206 0.09069 0.17417 0.22651 1.17429 0.81425 0.72241 0.62976 0.87670 0.89506 0.88455 0.14020 0.14755 0.12918 1.17429 0.81424 0.72188 0.63454 0.89289 0.87915 0.88337 0.17085 0.11682 0.13020 1.17425 0.81425 0.72346 0.71540 0.92308 0.87299 0.90670 0.23614 0.17593 0.21530 0.51405 0.24672 0.51307 0.24051 0.51455 0.28354 0.51422 0.27472 0.51366 0.26754 0.51337 0.26414 0.51483 0.27167 0.51402 0.25875 0.51369 0.27516 0.51245 0.26352 0.51188 0.27537 0.51319 0.27181 0.51163 0.27301 0.51353 0.28024 0.51515 0.27829 0.51346 0.28682 0.51502 0.27971 0.51160 0.26967 0.50956 0.24698 0.51339 0.26209 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 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 -0.183694 -0.201255 -0.338190 -0.199615 0.212704 0.231689 -0.469477 0.093811 -0.445109 -0.417419 -0.524810 -0.532349 -0.413937 -0.418230 -0.757502 0.239234 0.246419 0.201912 0.211052 0.218798 0.222487 0.213495 0.227225 0.211146 0.224024 0.212744 0.214996 0.215357 0.206230 0.206560 0.199717 0.205275 0.218729 0.243460 0.224524 0.00000 -8.84992826e-01 -1.17804102e-01 1.23990368e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2494 -0.2994 3.1515 3.8835 -93.8320 -86.7351 -97.6310 -0.3474 9.0091 1.1723 -1.0992 5.9976 -4.8983 -0.3474 9.0091 1.1723 -7.0716 -3.5665 7.4954 5.2291 -1.5525 18.8956 -14.8251 -1.6199 -3.3897 0.1372 -2152.5880 -1153.3089 -701.9206 -8.6122 39.8779 3.2291 -1.0048 30.7801 1.1991 -530.6994 -519.3680 -299.2030 -1.0930 -4.2943 -1.8576 0 -619.8666115 3.929E-9 4.947E-5 -0.817261,4.4590411,-3.6417802,-0.2582547,6.6980195,0.871582 C01 [X(C14H20O1)] -0.8849928 -0.1178041 1.2399037 @ 0.000021728 -0.000024833 -0.000055446 -0.000196659 0.000004550 0.000107725 -0.000053063 -0.000067927 0.000160012 0.000191058 0.000028723 -0.000102458 -0.000005949 0.000063980 0.000008384 -0.000057540 -0.000095244 -0.000002277 0.000050491 -0.000052284 -0.000058520 0.000117187 0.000045344 -0.000075752 -0.000010303 0.000042002 -0.000122826 -0.000019061 0.000019002 0.000070897 -0.000013083 0.000004210 0.000025776 0.000020714 -0.000001976 0.000001480 0.000002791 0.000077769 0.000046621 0.000013792 -0.000068188 -0.000015117 -0.000052771 0.000000664 -0.000001295 0.000026984 0.000024955 -0.000035594 -0.000031376 0.000007936 -0.000067002 -0.000009270 0.000023740 0.000036208 -0.000007555 0.000041818 0.000022024 0.000008234 0.000002870 -0.000015979 0.000003235 -0.000011693 0.000015976 -0.000002521 -0.000037172 0.000027967 0.000009244 0.000011604 -0.000030838 0.000053785 -0.000007170 0.000023018 -0.000000292 -0.000023496 -0.000030634 0.000009905 -0.000029239 0.000005982 -0.000001764 0.000033346 0.000027646 -0.000007779 0.000014348 -0.000013485 -0.000010808 -0.000003502 -0.000000031 -0.000023816 -0.000044978 0.000040262 0.000009493 0.000005436 0.000030327 -0.000030459 0.000030180 0.000000517 0.000017226 0.000005393 -0.000008017 0.000007897 -0.000007842 -0.000030906 -0.000029693 -0.000012328 0.000015355 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000090830 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-632.inp" -scrdir="/scratch/" chk=000090830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090830 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000051 0.022664 0.006717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.1198972397 190 440 190 56 56 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 35 35 35 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462268 0.000000 2.458862 2.523829 0.000000 3.511551 1.569378 3.009433 0.000000 3.508104 2.937803 1.533009 2.552851 0.000000 3.903134 2.601329 2.532369 1.534127 1.367720 0.000000 3.479184 1.564774 2.970793 2.617062 3.561647 3.397147 0.000000 1.260156 1.522807 1.522691 2.522131 2.489715 2.832512 2.498456 0.000000 3.468239 2.998560 1.572844 3.710277 2.563237 3.389875 2.555037 2.505124 0.000000 4.083410 2.596903 2.572155 3.205311 3.065940 3.280787 1.547489 2.952023 1.545365 0.000000 4.685989 4.456487 2.581525 3.974367 1.523953 2.544861 4.945834 3.837162 3.378012 4.132600 0.000000 5.352191 3.983707 3.950447 2.588674 2.527454 1.528194 4.684449 4.344103 4.704615 4.466024 3.000502 0.000000 5.829202 5.344142 3.951339 4.434065 2.566097 2.912110 5.950831 4.981388 4.770332 5.233028 1.544998 2.527627 0.000000 6.236090 5.125976 4.390042 3.936414 2.881716 2.561478 5.609185 5.215534 4.989638 4.980507 2.535423 1.544486 1.543225 0.000000 3.859132 2.556084 4.092246 1.556588 3.591226 2.543626 3.903743 3.298637 5.082805 4.716529 4.870091 3.126174 5.064055 4.618537 0.000000 2.583146 1.105657 3.467958 2.192787 3.941951 3.493176 2.186667 2.148243 3.970279 3.529983 5.457696 4.759490 6.280392 6.035679 2.566520 0.000000 2.582643 3.470213 1.106145 3.983464 2.180645 3.379004 3.967530 2.151481 2.200000 3.520115 2.685236 4.679253 4.140826 4.920497 4.866208 4.284091 0.000000 4.469030 2.177986 3.805705 1.113606 3.284171 2.152582 2.649609 3.427127 4.144054 3.235935 4.603486 2.768189 4.923462 4.101981 2.164330 2.681683 4.858636 0.000000 4.414524 2.189457 3.957787 2.820891 4.272364 3.801011 1.107770 3.458039 3.514506 2.193956 5.645938 4.846044 6.460404 5.863077 4.012981 2.539257 5.002852 2.416423 0.000000 3.432319 2.181857 3.421907 3.549462 4.352717 4.368379 1.108842 2.770573 2.868941 2.181431 5.701103 5.731496 6.841229 6.632344 4.657234 2.438789 4.239305 3.672206 1.780611 0.000000 3.390130 3.415898 2.191145 4.460597 3.505337 4.349906 2.866621 2.750817 1.108493 2.189396 4.291221 5.739957 5.754854 6.072683 5.730983 4.192733 2.480777 4.929844 3.887899 2.737927 0.000000 4.398803 3.997266 2.203325 4.452226 2.808622 3.801046 3.517325 3.467879 1.106820 2.195675 3.114586 4.892073 4.502667 4.828676 5.852816 5.019205 2.539581 4.819978 4.358299 3.884888 1.781553 0.000000 4.672478 2.921140 2.876222 2.948154 2.777753 2.758756 2.184372 3.436592 2.176786 1.106075 3.721909 3.665053 4.573118 4.093293 4.503071 3.924709 3.876278 2.792698 2.482294 3.090953 3.093462 2.480566 0.000000 4.954083 3.543997 3.531067 4.224219 4.095121 4.336481 2.184765 3.922601 2.185137 1.106920 5.002528 5.413128 6.106169 5.809799 5.729483 4.346220 4.356589 4.089700 2.558882 2.467634 2.489474 2.560356 1.777554 0.000000 4.550609 4.901913 2.742285 4.619536 2.155426 3.317609 5.512081 3.964599 3.731017 4.778174 1.109228 3.891392 2.187011 3.484567 5.347600 5.823719 2.390641 5.402652 6.335576 6.123630 4.439288 3.483007 4.569548 5.641438 0.000000 5.245897 4.890798 2.884063 4.559965 2.161377 3.201451 5.039782 4.322747 3.148168 3.928260 1.112148 3.643564 2.187385 2.947830 5.671448 5.960513 2.990266 5.029037 5.728981 5.753751 4.058151 2.545584 3.506868 4.607075 1.767192 0.000000 5.940784 4.169485 4.618101 2.702892 3.335561 2.162434 4.671340 4.869473 5.129358 4.551283 3.942338 1.109950 3.491612 2.191296 3.266530 4.864234 5.482063 2.423972 4.575452 5.766730 6.164477 5.359517 3.649653 5.389982 4.906946 4.409655 0.000000 5.544269 4.424396 4.525836 2.968687 3.149293 2.171110 5.388737 4.717883 5.516969 5.372105 3.562323 1.110653 2.876619 2.177006 2.927023 5.027047 5.139029 3.292832 5.554121 6.388211 6.491304 5.776785 4.666599 6.372927 4.246710 4.396220 1.768518 0.000000 5.778868 5.540731 4.293599 4.572075 2.958717 3.168976 6.399819 5.103307 5.384390 5.898835 2.180857 2.741109 1.108328 2.172219 4.865603 6.355220 4.378481 5.194541 6.927872 7.261779 6.302327 5.264640 5.317271 6.858706 2.426421 3.080973 3.793832 2.646739 0.000000 6.755379 6.359930 4.759780 5.500988 3.500608 3.969720 6.847617 5.929815 5.420109 5.965137 2.187174 3.498914 1.106353 2.196604 6.167138 7.329451 4.814083 5.931752 7.364604 7.715152 6.376102 4.950157 5.286607 6.734442 2.609966 2.424061 4.354044 3.843852 1.780793 0.000000 6.546039 5.244432 4.461295 4.202205 3.102526 2.909999 5.410483 5.419369 4.701137 4.560916 2.759039 2.183431 2.177815 1.108711 5.166591 6.229940 5.065476 4.180715 5.608329 6.432815 5.804377 4.399218 3.582122 5.233838 3.821068 2.746947 2.467165 3.085231 3.088214 2.551725 0.000000 7.213435 6.076445 5.471719 4.761540 3.948982 3.506776 6.600916 6.232689 6.093336 6.023554 3.503454 2.187028 2.193975 1.106575 5.224943 6.919553 5.966138 4.833345 6.760016 7.649887 7.178617 5.905750 5.086383 6.821436 4.343948 3.903169 2.578486 2.441778 2.540667 2.513508 1.782358 0.000000 4.189250 2.786545 4.811590 2.202165 4.531166 3.503885 4.015894 3.772717 5.649759 5.111279 5.891814 4.099856 6.147133 5.623078 1.105426 2.374814 5.616756 2.488190 3.941218 4.629654 6.176991 6.522067 5.012233 6.028569 6.364126 6.634417 4.036765 3.927727 5.970590 7.248580 6.091460 6.203486 0.000000 3.310066 2.813044 3.918505 2.204159 3.562156 2.844250 4.338594 3.047383 5.153743 5.104634 4.754100 3.569849 5.034923 4.917097 1.105271 2.772839 4.478946 3.094278 4.678726 4.951771 5.705846 5.929379 5.021596 6.165596 5.006286 5.664280 3.995266 3.220728 4.667650 6.129171 5.580505 5.549888 1.789246 0.000000 4.855078 3.533350 4.805223 2.216167 3.983972 2.778987 4.754056 4.246574 5.804943 5.398580 5.045221 2.773511 4.896748 4.273475 1.104290 3.636622 5.557428 2.532710 4.746970 5.608145 6.567604 6.447368 4.982073 6.402378 5.597571 5.885472 2.810133 2.304887 4.618205 5.963506 4.932555 4.668351 1.784094 1.789316 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,12,11,7,9,4,6,2,5,3,8,1/CRV:10.3,12.3,14.3,15.1/rA:35O1CCCC3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s2;s1s2s3;s3;s7s9;s5;s6;s11;s12s13;s4;s2;s3;s4;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8811940 0.5261781 0.4556228 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= 8515 NPrTT= 42570 LenC2= 8158 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.533676175759 -619.654114560914 -0.120438385155 -619.791871186650 -0.137756625736 -618.987194438195 0.804676748455 -619.763898301992 -0.776703863797 -619.866096396763 -0.102198094772 -619.866410597120 -0.000314200357 -619.866507474322 -0.000096877202 -619.866515092259 -0.000007617937 -619.866632162660 -0.000117070401 -619.866632695666 -0.000000533007 -619.866632426787 0.000000268879 -619.866632797108 -0.000000370321 -619.866632803107 -0.000000005999 -619.866632803474 -0.000000000368 -619.866632803504 -0.000000000029 -619.866632803514 -0.000000000010 -619.866632804 17 6.165481424909e+02 -3.568673173339e+03 1.268138500805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123600. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 1.88D+02 7.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 5.67D+01 2.77D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 9.61D-02 3.06D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 1.56D-05 2.52D-04. 50 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 1.01D-09 1.84D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 9.24D-14 1.77D-08. 1 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 1.04D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.948 -0.264 147.514 -2.581 -4.855 125.811 231.886 2.017 260.402 -18.997 -19.701 236.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.100S 2017-06-20T10:23:35.000+02:00 -18.74460 -9.97378 -9.91259 -9.90547 -9.90415 -9.90335 -9.90176 -9.90104 -9.90095 -9.89690 -9.89594 -9.89498 -9.89294 -9.89259 -9.88367 -0.93836 -0.78439 -0.74367 -0.71980 -0.69216 -0.66710 -0.64267 -0.63775 -0.57400 -0.56159 -0.53676 -0.53016 -0.52109 -0.47190 -0.43324 -0.42850 -0.41986 -0.40365 -0.39504 -0.39125 -0.38600 -0.37588 -0.36291 -0.36123 -0.35123 -0.34553 -0.33983 -0.33402 -0.32878 -0.31696 -0.31503 -0.30378 -0.30019 -0.28783 -0.28510 -0.28144 -0.27334 -0.26787 -0.25249 -0.20092 -0.17952 -0.05356 -0.01153 0.07907 0.08610 0.09006 0.09377 0.10497 0.10634 0.11179 0.11707 0.12148 0.13413 0.13836 0.14043 0.14420 0.14864 0.15494 0.15985 0.16972 0.17475 0.17905 0.18057 0.18467 0.18823 0.19111 0.19552 0.19897 0.20721 0.21513 0.21949 0.22416 0.22746 0.23295 0.23649 0.25218 0.25675 0.26960 0.27359 0.28628 0.29461 0.30089 0.30647 0.31311 0.33136 0.33717 0.33957 0.34309 0.36247 0.37185 0.37432 0.38573 0.39498 0.39808 0.40206 0.40852 0.42782 0.43573 0.44320 0.45810 0.46362 0.47364 0.47706 0.49215 0.50071 0.51399 0.52455 0.53306 0.54973 0.55486 0.55971 0.56503 0.57662 0.62151 0.63110 0.65122 0.65458 0.68605 0.70407 0.75059 0.77389 0.79349 0.82346 0.83283 0.86912 0.89480 0.90762 0.92796 0.93457 0.95027 0.97035 0.97261 0.98744 1.00909 1.04715 1.05745 1.06728 1.09587 1.10445 1.11140 1.11458 1.12145 1.12733 1.14038 1.15561 1.15941 1.18015 1.18675 1.20380 1.22374 1.27289 1.28626 1.30271 1.31835 1.36571 1.44024 1.45258 1.47555 1.51384 1.71324 22.38852 22.51986 22.57240 22.57906 22.60045 22.62187 22.64575 22.67142 22.67333 22.68866 22.69573 22.69793 22.71473 22.80528 41.55571 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 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 -0.183706 -0.201431 -0.338442 -0.199609 0.212780 0.231710 -0.469426 0.093984 -0.445144 -0.417335 -0.524844 -0.532297 -0.413941 -0.418253 -0.757495 0.239253 0.246448 0.201922 0.211043 0.218795 0.222509 0.213507 0.227210 0.211137 0.224032 0.212753 0.214988 0.215341 0.206228 0.206567 0.199719 0.205277 0.218731 0.243463 0.224526 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 O C C C C C C C C C C C C C C -0.183706 0.037822 -0.091994 0.002313 0.212780 0.231710 -0.039588 0.093984 -0.009127 0.021012 -0.088059 -0.101968 -0.001146 -0.013257 -0.070775 0.00000 8.74127303e-01 -9.92984487e-02 -1.24914574e+00 1.51948469e+02 -2.64214485e-01 1.47514003e+02 -2.58077770e+00 -4.85504131e+00 1.25810887e+02 -9.8693 -0.0006 -0.0005 0.0001 10.4398 20.5251 63.0461 83.8369 88.8871 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 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 62.3889 83.8147 88.7334 102.6441 170.9400 213.1291 220.2418 252.4065 272.8291 292.4202 308.3362 351.3931 392.1801 402.4955 425.4246 464.3593 473.5397 488.8232 521.3618 597.1952 615.4557 651.2668 702.7964 743.1965 787.2496 811.7376 825.9096 840.8705 861.6284 882.5173 896.4727 901.5816 917.2634 949.4368 965.7986 1006.3171 1022.7705 1033.2585 1058.6931 1070.6163 1079.4526 1081.5978 1094.5826 1100.8832 1120.7367 1129.9627 1144.6356 1160.8071 1169.6378 1176.0476 1224.5472 1241.6073 1243.5493 1251.7321 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