Gaussian 09 GINC-KIMIK2071 CBGUSER 000264254 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17433.inp" -scrdir="/scratch/" chk=000264254.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 000264254 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 6 17 3 4 5 23 6 24 25 7 9 8 10 26 27 11 28 12 29 13 30 14 31 15 32 16 33 15 34 16 35 36 37 18 19 20 38 21 39 22 40 22 41 42 1.4636 1.3748 1.5427 1.5174 1.5161 1.1274 1.5253 1.1143 1.1068 1.4037 1.4023 1.4053 1.4021 1.103 1.1038 1.3973 1.0888 1.3963 1.0891 1.3975 1.089 1.3983 1.0884 1.3984 1.0887 1.3991 1.089 1.3983 1.0887 1.3973 1.0887 1.0877 1.0876 1.4002 1.4119 1.4003 1.0833 1.3901 1.0864 1.3953 1.09 1.404 1.09 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 5 2 2 2 6 6 24 2 2 7 2 2 8 1 1 1 3 3 26 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 4 5 23 5 23 23 6 24 25 24 25 25 7 9 9 8 10 10 3 26 27 26 27 27 11 28 28 12 29 29 13 30 30 14 31 31 15 32 32 16 33 33 15 34 34 16 35 35 13 36 36 14 37 37 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 118.3251 109.2015 113.9838 106.2943 110.8869 108.7095 107.5363 112.3948 108.7651 110.8304 108.7474 110.1786 105.6693 119.2022 121.3365 119.4536 118.4979 122.311 119.1897 103.0457 108.0732 108.882 112.4741 113.3146 110.6093 120.186 120.1308 119.683 120.342 119.9733 119.6837 120.1695 120.0547 119.7729 120.3092 120.2299 119.4606 120.2108 119.8187 119.9706 120.2249 119.836 119.9391 120.2518 119.7934 119.9546 120.2843 119.7654 119.9503 119.7281 120.1296 120.1423 119.6489 120.1302 120.2208 125.4356 112.7042 121.8601 118.2157 121.8582 119.926 118.5071 119.4975 121.9954 120.8903 119.215 119.8947 120.6056 119.7164 119.6779 119.9212 120.2357 119.8431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 6 6 4 4 4 5 5 5 23 23 23 3 3 5 5 23 23 3 3 4 4 23 23 2 2 2 24 24 24 25 25 25 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 1 1 19 19 1 1 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 26 27 18 19 6 24 25 6 24 25 6 24 25 7 9 7 9 7 9 8 10 8 10 8 10 1 26 27 1 26 27 1 26 27 11 28 11 28 13 30 13 30 12 29 12 29 14 31 14 31 15 32 15 32 16 33 16 33 15 34 15 34 16 35 16 35 13 36 13 36 14 37 14 37 11 36 11 36 12 37 12 37 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 177.5562 -63.2102 56.9841 -0.1286 179.7828 169.7433 49.2708 -66.4802 -65.6358 173.8916 58.1407 52.6345 -67.8381 176.411 -98.7362 80.2484 134.8511 -46.1643 16.8342 -164.1812 151.2922 -29.13 -84.9929 94.5849 33.7349 -146.6872 -84.1146 159.751 33.3752 36.3682 -79.7662 153.8579 151.7469 35.6125 -90.7633 179.1227 -0.7257 0.1188 -179.7297 -179.1396 1.4832 -0.1575 -179.5347 179.8452 0.206 0.2539 -179.3853 -179.9122 -0.0991 -0.3372 179.4759 -0.0415 179.9501 179.8076 -0.2008 0.0147 -179.9457 179.6549 -0.3055 0.1193 -179.7788 179.4983 -0.3998 0.1528 -179.9527 -179.6617 0.2329 0.002 179.9321 -179.9896 -0.0595 -0.2018 179.9143 179.7585 -0.1254 -0.0409 -179.971 179.8571 -0.073 0.1185 -179.9977 -179.7758 0.1079 179.9494 -0.203 0.0456 179.8932 -179.9388 0.0085 -0.0238 179.9235 -0.0438 179.9506 -179.8945 0.0999 -0.0005 179.9946 -179.9464 0.0487 0.0209 -179.9891 -179.9734 0.0166 0.0018 -179.9882 -179.9933 0.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12830 LenP2D= 40418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00336 0.00348 0.00498 0.00825 0.01454 0.01560 0.01707 0.02019 0.02033 0.02050 0.02076 0.02077 0.02079 0.02087 0.02090 0.02091 0.02097 0.02107 0.02109 0.02112 0.02112 0.02114 0.02116 0.02117 0.02118 0.02120 0.02123 0.02129 0.02129 0.02154 0.02157 0.02196 0.03679 0.04334 0.04810 0.05468 0.05648 0.05835 0.06384 0.08631 0.11180 0.12452 0.13651 0.15897 0.15933 0.15991 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16022 0.16028 0.16037 0.16067 0.16117 0.18857 0.20285 0.21801 0.21998 0.22001 0.22003 0.22012 0.22027 0.22235 0.22995 0.23525 0.23629 0.23996 0.25163 0.25221 0.26170 0.28563 0.29901 0.30709 0.31194 0.32031 0.32300 0.32471 0.33058 0.33363 0.33610 0.34813 0.34821 0.34894 0.34931 0.34950 0.34961 0.34962 0.34970 0.35067 0.35088 0.35093 0.35187 0.35246 0.35366 0.35791 0.38475 0.40894 0.41564 0.41626 0.41808 0.42005 0.42139 0.44514 0.44869 0.45152 0.45423 0.45559 0.45632 0.45718 0.45835 0.45973 0.46096 0.46458 0.47560 0.53904 RFO step: Lambda=-1.44970930D-08. 1 2 0.00115534 0.00000053 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.79122 2.65409 2.94849 2.91174 2.89493 2.09345 2.89152 2.08891 2.09169 2.68411 2.67818 2.68143 2.68305 2.09662 2.09471 2.66757 2.07470 2.66915 2.07307 2.67257 2.06943 2.67129 2.07206 2.67364 2.07137 2.67247 2.07096 2.67028 2.07153 2.67109 2.07149 2.07085 2.07068 2.67918 2.67946 2.67354 2.06712 2.66166 2.06848 2.66790 2.07126 2.67833 2.07086 2.06922 2.05805 1.90907 1.98154 1.84309 1.98186 1.86700 1.87198 1.98024 1.89688 1.92875 1.89580 1.89960 1.85837 2.07104 2.14600 2.06559 2.08219 2.14118 2.05962 1.86153 1.90720 1.91301 1.93438 1.94331 1.90381 2.11345 2.08065 2.08908 2.11610 2.07828 2.08880 2.10717 2.08931 2.08651 2.11257 2.09464 2.07597 2.09542 2.09236 2.09539 2.09636 2.09141 2.09541 2.10157 2.08834 2.09326 2.09890 2.09014 2.09415 2.08315 2.09952 2.10048 2.08281 2.10030 2.10007 2.17060 2.01404 2.09855 2.08150 2.11481 2.08687 2.09051 2.07163 2.12105 2.11033 2.07889 2.09396 2.10406 2.08372 2.09540 2.08142 2.10095 2.10081 3.12992 -1.06131 1.02409 -0.00873 3.13038 2.95974 0.84887 -1.18439 -1.08998 3.08234 1.04908 0.95605 -1.15482 3.09510 -1.36999 1.73510 2.67991 -0.49819 0.61827 -2.55982 2.47441 -0.68886 -1.61347 1.50645 0.44529 -2.71798 -1.13075 3.07813 0.95557 0.98073 -1.09358 3.06704 2.99735 0.92304 -1.19953 3.10082 -0.04584 -0.00597 3.13055 -3.09833 0.06463 0.00687 -3.11336 3.11943 -0.02452 -0.00150 3.13773 -3.11998 0.02411 0.00020 -3.13890 0.00026 3.13647 -3.13625 -0.00003 0.00136 3.13799 -3.13786 -0.00123 -0.00209 -3.13697 3.11817 -0.01671 0.00124 -3.14082 3.14036 -0.00170 0.00464 3.13816 -3.13156 0.00196 0.00011 3.13859 -3.13651 0.00198 -0.00374 -3.13726 3.13112 -0.00240 -0.00139 -3.13987 3.14067 0.00219 3.14067 -0.00407 0.00168 3.14012 -3.14048 0.00066 -0.00126 3.13988 -0.00118 3.13998 -3.13968 0.00148 0.00033 -3.14135 -3.14080 0.00070 0.00026 -3.14143 -3.14090 0.00060 0.00017 -3.14133 -3.14133 0.00036 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00036 0.00034 -0.00005 -0.00010 0.00003 -0.00003 0.00010 0.00011 0.00001 0.00002 0.00005 0.00005 -0.00006 -0.00005 -0.00004 -0.00005 0.00006 0.00005 -0.00006 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00008 0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00010 -0.00009 0.00001 0.00002 0.00010 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00004 0.00000 0.00006 0.00002 0.00003 -0.00001 -0.00006 -0.00005 0.00005 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00010 -0.00007 0.00021 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00000 -0.00014 0.00015 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00006 -0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00040 -0.00044 -0.00038 0.00071 0.00061 -0.00023 -0.00032 -0.00031 -0.00006 -0.00015 -0.00014 -0.00017 -0.00026 -0.00025 0.00045 0.00033 0.00045 0.00033 0.00034 0.00022 -0.00116 -0.00097 -0.00112 -0.00093 -0.00101 -0.00081 0.00059 0.00056 0.00056 0.00063 0.00060 0.00060 0.00062 0.00059 0.00059 -0.00013 -0.00015 -0.00002 -0.00004 0.00015 0.00025 0.00003 0.00012 0.00011 0.00012 -0.00008 -0.00007 -0.00013 -0.00009 0.00006 0.00011 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00010 -0.00010 -0.00001 -0.00001 -0.00005 -0.00005 0.00004 0.00003 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00011 -0.00009 0.00000 0.00002 0.00010 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 2.79116 2.65404 2.94854 2.91173 2.89489 2.09344 2.89153 2.08890 2.09171 2.68412 2.67817 2.68143 2.68307 2.09663 2.09471 2.66758 2.07470 2.66917 2.07306 2.67257 2.06942 2.67128 2.07207 2.67363 2.07137 2.67246 2.07096 2.67029 2.07153 2.67109 2.07149 2.07085 2.07068 2.67915 2.67948 2.67355 2.06712 2.66165 2.06848 2.66789 2.07126 2.67834 2.07086 2.06922 2.05808 1.90903 1.98143 1.84301 1.98207 1.86700 1.87197 1.98025 1.89687 1.92877 1.89587 1.89952 1.85836 2.07090 2.14615 2.06558 2.08222 2.14114 2.05963 1.86155 1.90724 1.91298 1.93432 1.94329 1.90385 2.11346 2.08064 2.08907 2.11609 2.07830 2.08879 2.10717 2.08935 2.08648 2.11257 2.09461 2.07601 2.09541 2.09235 2.09541 2.09636 2.09141 2.09540 2.10159 2.08833 2.09324 2.09889 2.09015 2.09414 2.08314 2.09955 2.10047 2.08282 2.10029 2.10007 2.17057 2.01403 2.09858 2.08148 2.11481 2.08689 2.09049 2.07162 2.12107 2.11033 2.07891 2.09395 2.10406 2.08374 2.09539 2.08144 2.10094 2.10081 3.12952 -1.06175 1.02371 -0.00801 3.13099 2.95951 0.84855 -1.18471 -1.09003 3.08220 1.04894 0.95588 -1.15508 3.09485 -1.36954 1.73543 2.68036 -0.49786 0.61861 -2.55960 2.47325 -0.68982 -1.61459 1.50552 0.44428 -2.71879 -1.13016 3.07869 0.95612 0.98136 -1.09298 3.06764 2.99797 0.92363 -1.19894 3.10069 -0.04599 -0.00599 3.13051 -3.09818 0.06487 0.00690 -3.11324 3.11954 -0.02441 -0.00157 3.13766 -3.12011 0.02402 0.00027 -3.13879 0.00024 3.13648 -3.13624 0.00000 0.00140 3.13803 -3.13783 -0.00119 -0.00209 -3.13698 3.11808 -0.01681 0.00122 -3.14083 3.14031 -0.00175 0.00468 3.13820 -3.13155 0.00197 0.00012 3.13855 -3.13650 0.00193 -0.00378 -3.13729 3.13109 -0.00242 -0.00141 -3.13984 3.14064 0.00222 3.14056 -0.00416 0.00168 3.14014 -3.14038 0.00076 -0.00126 3.13987 -0.00117 3.13998 -3.13968 0.00147 0.00030 -3.14136 -3.14081 0.00071 0.00023 -3.14144 -3.14092 0.00060 0.00021 -3.14131 -3.14131 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.006743 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731932e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 6 17 3 4 5 23 6 24 25 7 9 8 10 26 27 11 28 12 29 13 30 14 31 15 32 16 33 15 34 16 35 36 37 18 19 20 38 21 39 22 40 22 41 42 1.477 1.4045 1.5603 1.5408 1.5319 1.1078 1.5301 1.1054 1.1069 1.4204 1.4172 1.419 1.4198 1.1095 1.1085 1.4116 1.0979 1.4125 1.097 1.4143 1.0951 1.4136 1.0965 1.4148 1.0961 1.4142 1.0959 1.4131 1.0962 1.4135 1.0962 1.0958 1.0958 1.4178 1.4179 1.4148 1.0939 1.4085 1.0946 1.4118 1.0961 1.4173 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 4 4 5 2 2 2 6 6 24 2 2 7 2 2 8 1 1 1 3 3 26 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 4 5 23 5 23 23 6 24 25 24 25 25 7 9 9 8 10 10 3 26 27 26 27 27 11 28 28 12 29 29 13 30 30 14 31 31 15 32 32 16 33 33 15 34 34 16 35 35 13 36 36 14 37 37 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 117.9176 109.3818 113.5337 105.6011 113.5521 106.9714 107.2564 113.4593 108.6834 110.5094 108.6213 108.839 106.4766 118.6619 122.9566 118.3496 119.3007 122.6803 118.0078 106.658 109.2744 109.6072 110.832 111.3436 109.0801 121.0915 119.2122 119.6957 121.2438 119.0766 119.6795 120.7317 119.7089 119.5481 121.0415 120.0141 118.9443 120.0587 119.8835 120.0571 120.1127 119.8288 120.0579 120.4113 119.6528 119.9348 120.2579 119.7563 119.9858 119.3557 120.2938 120.3489 119.3363 120.3381 120.3254 124.366 115.3959 120.238 119.261 121.1698 119.5689 119.7772 118.6956 121.5272 120.913 119.1117 119.9753 120.5538 119.3885 120.0576 119.2569 120.3755 120.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 6 6 4 4 4 5 5 5 23 23 23 3 3 5 5 23 23 3 3 4 4 23 23 2 2 2 24 24 24 25 25 25 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 1 1 19 19 1 1 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 26 27 18 19 6 24 25 6 24 25 6 24 25 7 9 7 9 7 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 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AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992395 0.000000 2.412198 1.560275 0.000000 4.276762 1.540824 2.530663 0.000000 3.746121 1.531930 2.586513 2.570472 0.000000 1.477048 2.583911 1.530128 3.909282 3.139072 0.000000 4.578977 2.547747 3.239575 1.420372 3.833046 4.554660 0.000000 4.333286 2.547127 3.804925 3.428205 1.418952 4.103203 4.503592 0.000000 5.513827 2.599725 3.487075 1.417231 3.000276 4.898838 2.436749 3.842978 0.000000 4.530615 2.590659 3.061138 3.420371 1.419810 3.518044 4.802743 2.433393 3.401362 0.000000 5.953977 3.859788 4.492645 2.465953 5.003807 5.885213 1.411616 5.628759 2.822583 5.843579 0.000000 5.460819 3.858269 4.978932 4.671099 2.467292 5.120758 5.825920 1.412454 4.796029 2.818670 6.860586 0.000000 6.701083 3.893487 4.673760 2.461135 4.397246 6.155907 2.814633 5.114950 1.414261 4.756906 2.441028 6.009736 0.000000 5.618338 3.886920 4.434417 4.665698 2.466569 4.662641 6.061404 2.815373 4.449544 1.413586 7.039306 2.440620 5.708110 0.000000 6.894321 4.393206 5.091941 2.853786 5.237630 6.580740 2.448498 5.891536 2.453582 5.830232 1.414830 6.946000 1.413051 6.894957 0.000000 6.025018 4.389267 5.239878 5.187020 2.857968 5.361278 6.501671 2.449353 5.057730 2.451483 7.490814 1.414211 6.276901 1.413478 7.399860 0.000000 1.404486 4.292297 3.734830 5.641997 4.787655 2.469172 5.928877 5.149332 6.862496 5.481741 7.301617 6.087767 8.080020 6.371149 8.277660 6.647155 0.000000 2.496123 5.122295 4.399979 6.566065 5.330751 2.899492 7.042468 5.729801 7.648916 5.711931 8.423377 6.431328 8.938292 6.413935 9.287082 6.751747 1.417761 0.000000 2.385620 5.116645 4.786672 6.332081 5.710497 3.741628 6.373924 5.839446 7.651487 6.603251 7.692730 6.806628 8.782946 7.473197 8.808481 7.570176 1.417909 2.458702 0.000000 3.761831 6.462232 5.806220 7.911864 6.600985 4.313398 8.332073 6.832056 9.018371 6.983700 9.713553 7.409295 10.310345 7.548257 10.628605 7.753626 2.443867 1.414778 2.823355 0.000000 3.688294 6.454354 6.099046 7.716190 6.906093 4.912772 7.775265 6.921121 9.016322 7.721638 9.087523 7.732922 10.172423 8.457938 10.211526 8.468718 2.444986 2.831382 1.408490 2.440851 0.000000 4.234646 7.043160 6.538073 8.424904 7.302701 5.153038 8.662832 7.371190 9.638500 7.897402 10.019493 8.013888 10.876653 8.500481 11.054826 8.559931 2.833169 2.459065 2.454019 1.411792 1.417310 0.000000 2.551950 1.107808 2.142758 2.144264 2.140310 2.732934 2.646343 2.610646 3.403875 3.428496 4.034596 4.009260 4.567874 4.585286 4.826263 4.822741 3.767886 4.806665 4.344150 6.050537 5.689629 6.432926 0.000000 2.601944 2.182056 1.105403 2.661143 3.519442 2.154850 2.871069 4.649296 3.751677 4.102450 4.034566 5.918077 4.701962 5.497528 4.824426 6.278357 3.946924 4.785738 4.812184 6.145685 6.162610 6.740657 2.495264 0.000000 3.372587 2.206764 1.106877 2.846129 2.854555 2.158766 3.736766 4.238132 3.380188 2.817435 4.796996 5.239341 4.523126 4.170592 5.129700 5.218165 4.589358 5.014903 5.754930 6.426659 7.011822 7.308803 3.076977 1.772328 0.000000 2.120028 3.545084 2.186257 4.711322 4.123049 1.109486 5.269376 5.163789 5.626938 4.259012 6.517117 6.108977 6.809919 5.362732 7.202225 6.199824 2.761065 2.861341 4.074482 4.211223 5.105607 5.171483 3.767683 2.522400 2.463699 0.000000 2.123493 2.816979 2.191948 4.280900 2.784139 1.108475 5.161362 3.618459 5.099893 2.951815 6.504459 4.402963 6.456046 3.870523 7.066114 4.514663 2.750664 2.829312 4.076297 4.182463 5.101332 5.154771 3.036457 3.090077 2.574340 1.806576 0.000000 3.995073 2.724342 3.225397 2.178287 4.146255 4.289443 1.097887 4.720267 3.431711 5.250090 2.175668 6.114128 3.912498 6.533481 3.441303 6.906353 5.266160 6.490829 5.541361 7.706711 6.928103 7.906583 2.428675 2.677657 3.971913 4.986842 5.011594 0.000000 4.253625 2.728137 4.095546 3.489759 2.174820 4.385058 4.266914 1.097020 4.140403 3.428175 5.391793 2.175529 5.292408 3.912383 5.836753 3.440924 5.031632 5.819875 5.468755 6.850477 6.554623 7.184147 2.363796 4.752682 4.743908 5.491327 4.080640 4.320041 0.000000 5.735742 2.819867 3.671516 2.178554 2.664808 4.933937 3.432834 3.531168 1.095093 2.675502 3.917444 4.230608 2.174145 3.545980 3.441030 4.242186 7.011716 7.629162 7.922460 8.990665 9.235030 9.722693 3.755564 4.203631 3.373744 5.656733 4.913193 4.341159 4.093428 0.000000 4.619482 2.816178 2.787526 3.490951 2.185317 3.372529 4.828945 3.433798 3.393262 1.096488 5.799088 3.915018 4.668875 2.168125 5.737732 3.436745 5.634422 5.797230 6.856504 7.125301 8.001598 8.128543 3.808227 3.767167 2.171525 3.880467 2.984173 5.315278 4.343265 2.707019 0.000000 6.452202 4.723586 5.250467 3.455045 5.958995 6.558357 2.176233 6.516791 3.918662 6.868531 1.096122 7.785955 3.436714 8.084452 2.180993 8.496719 7.741214 8.943304 7.974865 10.177470 9.339900 10.365650 4.725741 4.626875 5.638985 7.136369 7.271425 2.501633 6.156871 5.013481 6.819078 0.000000 6.134741 4.723018 5.917684 5.477149 3.455075 5.985914 6.510840 2.176218 5.631825 3.914541 7.504262 1.095905 6.755253 3.436275 7.618247 2.180265 6.631454 6.997016 7.180235 7.839986 8.001110 8.312956 4.688121 6.805474 6.268038 6.999895 5.270433 6.738099 2.500754 5.134476 5.010911 8.369744 0.000000 7.647088 4.773477 5.525767 3.449561 5.036674 6.987852 3.910804 5.714108 2.176197 5.165351 3.436254 6.413817 1.096208 5.929686 2.178148 6.515637 9.014458 9.793888 9.777224 11.175014 11.155912 11.805045 5.523457 5.638975 5.221605 7.608660 7.195366 5.008658 6.002129 2.496704 5.044708 4.345647 7.144891 0.000000 6.385477 4.765451 5.090001 5.468719 3.454806 5.279928 6.882863 3.911537 5.099121 2.176689 7.792748 3.436176 6.270481 1.096187 7.533891 2.179063 7.092591 6.971978 8.279532 8.076184 9.218245 9.136537 5.550250 6.146820 4.625336 5.812735 4.467632 7.406207 5.008550 4.107251 2.488305 8.858794 4.345753 6.354532 0.000000 7.943503 5.488945 6.145198 3.949631 6.304853 7.642471 3.442966 6.916567 3.447513 6.846513 2.183305 7.918412 2.182290 7.858285 1.095849 8.352298 9.324579 10.351641 9.814588 11.689834 11.215781 12.092293 5.899069 5.816928 6.135801 8.222808 8.148682 4.347643 6.839956 4.345934 6.724058 2.516623 8.550093 2.513771 8.449142 0.000000 7.011315 5.484970 6.304434 6.247092 3.953723 6.348768 7.562142 3.443956 6.023289 3.445632 8.507174 2.183145 7.172203 2.182348 8.341728 1.095757 7.526728 7.515228 8.431533 8.412299 9.232496 9.231590 5.895026 7.355948 6.234843 7.139702 5.435563 7.983165 4.347419 5.149295 4.340419 9.518721 2.516594 7.304511 2.514598 9.253160 0.000000 2.785697 4.972973 4.110817 6.424122 5.039469 2.590599 7.066149 5.605943 7.363869 5.158463 8.428351 6.215901 8.680646 5.812720 9.158862 6.314668 2.193620 1.093873 3.456697 2.173828 3.925159 3.443649 4.895574 4.640063 4.506184 2.376398 2.324460 6.661553 5.898023 7.228148 5.126005 9.043134 6.894350 9.459675 6.240318 10.227022 7.052414 0.000000 2.564464 4.917825 4.771552 5.947240 5.691231 4.038719 5.786707 5.769875 7.324065 6.751165 7.037227 6.860364 8.349993 7.705707 8.233307 7.760303 2.167727 3.440408 1.094594 3.917728 2.189595 3.454707 4.011767 4.641393 5.825589 4.500336 4.513309 4.864257 5.236103 7.724750 7.035883 7.217994 7.197222 9.384887 8.588746 9.196372 8.672429 4.350148 0.000000 4.658410 7.213970 6.491473 8.692187 7.214957 4.964025 9.210365 7.469509 9.714922 7.415704 10.593703 7.902660 11.037092 7.849996 11.441223 8.088623 3.433745 2.170672 3.919405 1.096065 3.436867 2.177332 6.909448 6.905069 6.978566 4.735267 4.698850 8.647081 7.601356 9.593896 7.512458 11.105250 8.339458 11.850291 8.254232 12.509979 8.651742 2.487829 5.013725 0.000000 4.552815 7.202033 6.953653 8.373734 7.707490 5.873062 8.298775 7.614957 9.712219 8.621378 9.553968 8.437602 10.807474 9.357588 10.744163 9.278918 3.435302 3.927221 2.167860 3.436342 1.095853 2.183009 6.340634 6.932227 7.918977 6.104363 6.105333 7.381645 7.122551 9.999397 8.947193 9.707050 8.608575 11.818903 10.164549 11.712310 10.031972 5.021011 2.518719 4.346486 0.000000 5.329332 8.121445 7.627383 9.508396 8.329479 6.225801 9.734739 8.329711 10.719347 8.897051 11.085473 8.889120 11.962095 9.422997 12.135138 9.423901 3.928153 3.450735 3.445995 2.180723 2.185614 1.094984 7.496010 7.828041 8.379984 6.199590 6.181934 8.958779 8.128550 10.787176 9.145372 11.406875 9.116654 12.888498 10.029548 13.169488 10.027896 4.345322 4.362854 2.513115 2.519760 0.000000 0.3982303 0.1533701 0.1228116 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12821 LenP2D= 40314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 250 250 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.897912355754 -886.026253575540 -0.128341219785 -886.217953188399 -0.191699612860 -886.215796005617 0.002157182782 -886.234191035087 -0.018395029470 -886.234925968166 -0.000734933078 -886.234951149921 -0.000025181756 -886.234963823942 -0.000012674021 -886.235107441583 -0.000143617641 -886.235114370823 -0.000006929240 -886.235111787190 0.000002583633 -886.235115054033 -0.000003266842 -886.235115122181 -0.000000068148 -886.235115123143 -0.000000000962 -886.235115123161 -0.000000000018 -886.235115123182 -0.000000000021 -886.235115123 16 8.824814457687e+02 -5.282897647971e+03 1.902617360362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24243808e-01 4.04119454e-01 3.18077973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011615346 -0.000497710 -0.000598725 0.007892019 -0.005360486 -0.007400660 -0.003783395 -0.001661067 0.008068982 0.008311582 0.000949386 -0.005416084 0.004806245 -0.008587600 -0.002855006 -0.002058808 -0.008518876 -0.001125642 0.001918127 -0.002228507 -0.002493853 -0.000158883 -0.000625131 -0.003282444 0.000041648 0.003548527 0.005306071 -0.000569443 -0.001264498 0.004770907 -0.002141287 -0.007857422 -0.007082165 -0.000690306 0.005378076 -0.009490027 -0.006378295 0.003340518 0.006831310 -0.000500788 0.004477232 0.009456521 -0.009336024 -0.003941994 -0.001447808 -0.000062338 0.010143746 0.000595453 -0.002368069 -0.009118682 -0.007922663 -0.000881722 0.002488917 0.002310591 0.001606896 0.001656522 0.001189453 0.007262235 0.006603619 0.004480365 0.005287649 -0.007818631 -0.007578901 0.009990534 -0.001313556 -0.002871243 -0.007093017 0.001387710 0.008685848 0.003019187 0.005696635 0.001098966 -0.000904340 0.000553649 -0.000842091 0.000419335 0.002500391 0.004508090 -0.001756711 0.003571675 0.002781369 0.004688819 -0.000829538 -0.002769487 0.000356536 -0.003391060 -0.003971551 0.000613897 0.003594764 0.002204132 0.000910279 -0.001678153 0.004295558 -0.001273065 -0.003536761 -0.003532022 0.000132124 0.002772425 -0.004000483 -0.003881081 0.001588667 0.002903146 0.000034795 0.002548355 0.004483111 -0.005248157 -0.001935126 -0.000763368 0.000193370 0.005570663 0.000308068 -0.002637526 0.004661378 0.004604897 -0.004221648 -0.002289146 -0.001194339 0.002815065 0.002560877 0.001681515 0.001280907 -0.002926271 -0.002711818 0.005978998 -0.000213514 -0.001213976 0.011615346 0.004512763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.245091894386 -886.245112920489 -0.000021026103 -886.245112963759 -0.000000043270 -886.245112984533 -0.000000020774 -886.245113006870 -0.000000022337 -886.245113007181 -0.000000000311 -886.245113007235 -0.000000000055 -886.245113007175 0.000000000060 -886.245113007 8 8.815023505915e+02 -5.259677944960e+03 1.891628826750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787056 -9.960784 -9.951929 -9.914818 -9.912499 -9.912357 -9.907865 -9.906605 -9.906278 -9.905700 -9.905463 -9.904655 -9.904104 -9.903259 -9.903097 -9.902940 -9.902128 -9.901500 -9.900141 -9.899639 -9.897945 -9.897930 -0.962505 -0.785811 -0.770190 -0.769682 -0.733368 -0.692353 -0.674559 -0.673861 -0.671924 -0.667415 -0.655473 -0.613394 -0.567255 -0.548721 -0.544741 -0.538189 -0.534718 -0.524961 -0.504836 -0.482343 -0.463938 -0.452945 -0.434662 -0.425249 -0.419770 -0.412824 -0.404886 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0.432008 0.435740 0.439196 0.446839 0.452866 0.458927 0.465069 0.469613 0.484765 0.490568 0.491788 0.498126 0.503039 0.521783 0.527049 0.543605 0.553743 0.560760 0.589771 0.599352 0.606038 0.616607 0.619119 0.627441 0.630075 0.633649 0.641753 0.657462 0.661268 0.667552 0.674520 0.688787 0.705718 0.714032 0.743136 0.748468 0.767257 0.788802 0.819801 0.836661 0.868643 0.888413 0.908525 0.911927 0.918554 0.921462 0.929593 0.938955 0.942877 0.952287 0.964375 0.976963 0.991847 1.002528 1.023312 1.038663 1.041623 1.063767 1.072860 1.101659 1.114480 1.124420 1.138113 1.148594 1.168349 1.178505 1.182739 1.206581 1.216489 1.246170 1.276604 1.294854 1.309910 1.325598 1.353034 1.371868 1.406572 1.458364 1.496407 1.503962 1.523636 1.816251 22.282385 22.309024 22.388497 22.520415 22.533110 22.554439 22.556323 22.556559 22.563463 22.576921 22.633304 22.642691 22.659521 22.670821 22.681287 22.688934 22.693583 22.730435 22.773441 22.780486 22.789521 41.573213 29.116075 15.957135 15.958504 15.955029 15.956823 15.954789 15.955676 15.955638 15.956303 15.956071 15.954449 15.956342 15.956071 15.954669 15.955026 15.955806 15.955649 15.956294 15.954661 15.954792 15.954341 15.956269 2.523125 1.444057 1.509044 1.514942 1.468443 1.602482 1.597593 1.606927 1.612046 1.633057 1.707238 1.600374 1.475680 1.404230 1.473750 1.551059 1.494107 1.524094 1.359759 1.240698 0.982816 1.054999 1.284613 1.174123 1.318457 1.365454 1.373265 1.349211 1.281879 1.290293 1.227199 1.239769 1.230554 1.199225 1.302481 1.300253 1.281697 1.228202 1.197089 1.146176 1.273428 1.238011 1.426079 1.328737 1.381040 1.366830 1.514067 1.877239 1.472524 1.131999 1.133464 1.173545 1.180405 1.220071 1.676861 1.360698 1.412206 1.370783 1.393384 1.438015 1.581354 1.963975 1.180793 1.545184 1.154065 1.579072 1.276116 1.331280 1.673644 1.273416 1.262381 1.145618 1.138772 1.155958 1.187155 1.155739 1.166749 1.169730 1.247985 1.327864 1.291358 1.369382 1.558380 1.578773 1.324818 1.747064 1.424035 1.287152 1.325869 1.432938 1.016961 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2.663143 2.743167 2.855311 2.791053 2.776628 2.845382 2.769156 2.752865 3.017671 2.889938 2.924594 2.975434 2.972858 5.391052 57.408674 57.409269 57.405427 57.410012 57.406289 57.406744 57.406861 57.406151 57.406543 57.406271 57.392958 57.395283 57.395164 57.395352 57.394417 57.396059 57.396415 57.390125 57.381499 57.382892 57.383546 105.841541 8.815023505915D+02 PT6658.200S 2018-02-27T05:28:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262239 -0.385604 -0.504364 0.524986 0.471505 -0.310936 -0.468676 -0.420743 -0.382167 -0.406068 -0.227708 -0.232094 -0.248850 -0.264751 -0.249421 -0.248933 0.384284 -0.370403 -0.403324 -0.221989 -0.196371 -0.265194 0.226219 0.254358 0.207693 0.217916 0.231895 0.243658 0.242344 0.253944 0.239000 0.227637 0.229025 0.226887 0.228867 0.231226 0.232703 0.256939 0.254825 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233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78706 -9.96078 -9.95193 -9.91482 -9.91250 -9.91236 -9.90786 -9.90661 -9.90628 -9.90570 -9.90546 -9.90465 -9.90410 -9.90326 -9.90310 -9.90294 -9.90213 -9.90150 -9.90014 -9.89964 -9.89794 -9.89793 -0.96251 -0.78581 -0.77019 -0.76968 -0.73337 -0.69235 -0.67456 -0.67386 -0.67192 -0.66741 -0.65547 -0.61339 -0.56726 -0.54872 -0.54474 -0.53819 -0.53472 -0.52496 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13232 0.85936 0.94224 0.91313 1.03238 1.26141 1.13720 0.25208 0.43422 0.31974 1.17427 0.81394 0.71498 0.72006 0.87324 0.86382 0.90696 0.05112 0.04212 0.17932 1.17429 0.81407 0.72297 0.66752 0.85456 0.92043 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36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284083 -0.339817 -0.498226 0.458557 0.458865 -0.300849 -0.428390 -0.423205 -0.381331 -0.406729 -0.235152 -0.229037 -0.240266 -0.251664 -0.244092 -0.244335 0.385471 -0.348932 -0.388823 -0.223386 -0.198210 -0.258577 0.238209 0.245768 0.208772 0.214116 0.230705 0.237837 0.235298 0.255163 0.233935 0.223685 0.225905 0.222675 0.224719 0.226796 0.228384 0.249501 0.245990 0.222137 0.225768 0.226846 0.00000 -9.28200576e-03 2.80720528e-01 4.42873066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0236 0.7135 1.1257 1.3330 -125.2524 -124.3738 -121.1663 2.5504 -0.8508 6.0759 -1.6549 -0.7763 2.4312 2.5504 -0.8508 6.0759 11.9278 32.1775 -0.6237 -21.7300 -18.3503 0.5411 19.7628 2.5462 -17.9766 0.7441 -7481.7721 -2822.6524 -799.9012 478.9124 23.0946 478.1746 -129.1165 63.0968 -158.0943 -1955.7678 -1523.2600 -579.3491 95.8173 10.6795 90.5643 0 -886.245113 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AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264254 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22975.inp" -scrdir="/scratch/" chk=000264254-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 000264254 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000129 0.000034 0.088038 0.026699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.880662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.3016322908 260 608 260 77 77 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992394 0.000000 2.412198 1.560275 0.000000 4.276762 1.540824 2.530663 0.000000 3.746121 1.531931 2.586513 2.570472 0.000000 1.477048 2.583911 1.530128 3.909283 3.139072 0.000000 4.578976 2.547747 3.239575 1.420371 3.833046 4.554660 0.000000 4.333286 2.547127 3.804926 3.428205 1.418952 4.103204 4.503592 0.000000 5.513827 2.599725 3.487074 1.417232 3.000275 4.898838 2.436749 3.842978 0.000000 4.530616 2.590659 3.061138 3.420371 1.419809 3.518045 4.802742 2.433394 3.401361 0.000000 5.953977 3.859788 4.492645 2.465953 5.003807 5.885212 1.411616 5.628759 2.822583 5.843578 0.000000 5.460819 3.858269 4.978932 4.671099 2.467292 5.120758 5.825919 1.412454 4.796028 2.818669 6.860586 0.000000 6.701083 3.893487 4.673760 2.461136 4.397247 6.155907 2.814633 5.114950 1.414262 4.756906 2.441028 6.009737 0.000000 5.618339 3.886919 4.434417 4.665698 2.466568 4.662642 6.061404 2.815374 4.449544 1.413586 7.039306 2.440620 5.708111 0.000000 6.894321 4.393207 5.091941 2.853786 5.237631 6.580740 2.448499 5.891535 2.453582 5.830232 1.414830 6.946000 1.413050 6.894957 0.000000 6.025018 4.389266 5.239878 5.187020 2.857967 5.361278 6.501671 2.449352 5.057729 2.451483 7.490813 1.414211 6.276902 1.413478 7.399860 0.000000 1.404487 4.292297 3.734830 5.641997 4.787655 2.469172 5.928877 5.149333 6.862495 5.481741 7.301616 6.087768 8.080020 6.371150 8.277660 6.647155 0.000000 2.496123 5.122295 4.399979 6.566065 5.330751 2.899492 7.042467 5.729801 7.648915 5.711931 8.423377 6.431328 8.938293 6.413935 9.287083 6.751747 1.417761 0.000000 2.385620 5.116645 4.786672 6.332081 5.710497 3.741628 6.373923 5.839447 7.651487 6.603252 7.692730 6.806629 8.782946 7.473197 8.808481 7.570176 1.417910 2.458702 0.000000 3.761832 6.462231 5.806220 7.911864 6.600984 4.313397 8.332072 6.832056 9.018371 6.983700 9.713553 7.409294 10.310345 7.548257 10.628606 7.753626 2.443867 1.414778 2.823355 0.000000 3.688295 6.454355 6.099047 7.716190 6.906094 4.912773 7.775265 6.921122 9.016322 7.721638 9.087523 7.732923 10.172424 8.457938 10.211526 8.468719 2.444986 2.831382 1.408491 2.440851 0.000000 4.234646 7.043160 6.538073 8.424905 7.302701 5.153038 8.662832 7.371191 9.638500 7.897402 10.019494 8.013888 10.876654 8.500481 11.054826 8.559931 2.833169 2.459064 2.454020 1.411792 1.417311 0.000000 2.551950 1.107808 2.142758 2.144263 2.140310 2.732934 2.646343 2.610646 3.403874 3.428495 4.034596 4.009260 4.567875 4.585286 4.826263 4.822741 3.767885 4.806665 4.344150 6.050537 5.689630 6.432926 0.000000 2.601943 2.182056 1.105403 2.661144 3.519442 2.154850 2.871069 4.649296 3.751678 4.102450 4.034566 5.918077 4.701963 5.497528 4.824427 6.278356 3.946923 4.785738 4.812184 6.145685 6.162610 6.740657 2.495264 0.000000 3.372586 2.206763 1.106876 2.846129 2.854555 2.158766 3.736765 4.238132 3.380187 2.817434 4.796996 5.239340 4.523127 4.170592 5.129700 5.218164 4.589358 5.014903 5.754930 6.426659 7.011822 7.308803 3.076977 1.772327 0.000000 2.120027 3.545083 2.186257 4.711322 4.123049 1.109485 5.269375 5.163790 5.626938 4.259012 6.517117 6.108977 6.809919 5.362732 7.202225 6.199824 2.761064 2.861341 4.074481 4.211223 5.105607 5.171483 3.767682 2.522399 2.463699 0.000000 2.123494 2.816979 2.191948 4.280900 2.784139 1.108476 5.161362 3.618459 5.099892 2.951815 6.504459 4.402963 6.456046 3.870523 7.066114 4.514662 2.750664 2.829313 4.076298 4.182463 5.101333 5.154771 3.036457 3.090076 2.574340 1.806576 0.000000 3.995072 2.724342 3.225397 2.178287 4.146255 4.289443 1.097886 4.720268 3.431711 5.250090 2.175667 6.114128 3.912499 6.533481 3.441303 6.906353 5.266160 6.490829 5.541361 7.706712 6.928104 7.906584 2.428675 2.677658 3.971913 4.986842 5.011594 0.000000 4.253625 2.728137 4.095546 3.489758 2.174820 4.385058 4.266914 1.097019 4.140403 3.428174 5.391793 2.175529 5.292408 3.912382 5.836753 3.440924 5.031633 5.819875 5.468755 6.850476 6.554624 7.184148 2.363796 4.752682 4.743907 5.491326 4.080640 4.320041 0.000000 5.735742 2.819867 3.671516 2.178554 2.664809 4.933937 3.432834 3.531168 1.095093 2.675501 3.917443 4.230608 2.174145 3.545980 3.441030 4.242186 7.011716 7.629162 7.922460 8.990666 9.235030 9.722694 3.755564 4.203631 3.373744 5.656734 4.913193 4.341160 4.093428 0.000000 4.619482 2.816177 2.787525 3.490951 2.185317 3.372529 4.828944 3.433798 3.393261 1.096488 5.799087 3.915018 4.668875 2.168125 5.737732 3.436745 5.634422 5.797230 6.856504 7.125301 8.001598 8.128543 3.808226 3.767166 2.171524 3.880467 2.984173 5.315277 4.343265 2.707018 0.000000 6.452202 4.723587 5.250467 3.455044 5.958996 6.558357 2.176234 6.516790 3.918663 6.868531 1.096122 7.785955 3.436714 8.084452 2.180993 8.496718 7.741213 8.943304 7.974864 10.177470 9.339900 10.365650 4.725741 4.626875 5.638985 7.136369 7.271426 2.501632 6.156871 5.013481 6.819077 0.000000 6.134742 4.723018 5.917685 5.477149 3.455075 5.985915 6.510840 2.176218 5.631825 3.914541 7.504262 1.095905 6.755253 3.436275 7.618246 2.180265 6.631454 6.997017 7.180235 7.839986 8.001110 8.312956 4.688121 6.805474 6.268038 6.999895 5.270434 6.738099 2.500754 5.134476 5.010911 8.369744 0.000000 7.647088 4.773477 5.525767 3.449561 5.036674 6.987853 3.910804 5.714108 2.176197 5.165351 3.436254 6.413817 1.096208 5.929686 2.178147 6.515637 9.014458 9.793888 9.777224 11.175014 11.155913 11.805046 5.523457 5.638976 5.221605 7.608660 7.195367 5.008658 6.002129 2.496704 5.044708 4.345647 7.144891 0.000000 6.385477 4.765451 5.090001 5.468720 3.454805 5.279929 6.882862 3.911537 5.099120 2.176689 7.792748 3.436175 6.270482 1.096187 7.533891 2.179063 7.092591 6.971979 8.279532 8.076184 9.218246 9.136537 5.550250 6.146820 4.625336 5.812735 4.467631 7.406207 5.008549 4.107251 2.488306 8.858794 4.345753 6.354533 0.000000 7.943503 5.488946 6.145198 3.949631 6.304854 7.642472 3.442966 6.916567 3.447514 6.846513 2.183305 7.918413 2.182290 7.858285 1.095849 8.352298 9.324579 10.351642 9.814588 11.689834 11.215782 12.092293 5.899070 5.816929 6.135801 8.222808 8.148683 4.347643 6.839957 4.345935 6.724057 2.516623 8.550094 2.513771 8.449142 0.000000 7.011315 5.484969 6.304434 6.247091 3.953723 6.348768 7.562142 3.443956 6.023288 3.445632 8.507173 2.183145 7.172203 2.182347 8.341727 1.095757 7.526728 7.515228 8.431534 8.412298 9.232496 9.231591 5.895026 7.355947 6.234842 7.139702 5.435563 7.983164 4.347419 5.149295 4.340419 9.518721 2.516595 7.304511 2.514598 9.253160 0.000000 2.785697 4.972973 4.110817 6.424121 5.039469 2.590599 7.066148 5.605943 7.363868 5.158463 8.428351 6.215901 8.680647 5.812720 9.158862 6.314668 2.193620 1.093873 3.456697 2.173828 3.925159 3.443649 4.895573 4.640063 4.506184 2.376398 2.324460 6.661553 5.898023 7.228148 5.126005 9.043134 6.894350 9.459675 6.240318 10.227023 7.052414 0.000000 2.564464 4.917825 4.771553 5.947240 5.691231 4.038719 5.786707 5.769876 7.324065 6.751165 7.037227 6.860364 8.349994 7.705707 8.233307 7.760303 2.167727 3.440408 1.094593 3.917728 2.189595 3.454707 4.011768 4.641393 5.825589 4.500336 4.513310 4.864257 5.236103 7.724751 7.035883 7.217995 7.197222 9.384887 8.588746 9.196372 8.672429 4.350148 0.000000 4.658410 7.213969 6.491473 8.692187 7.214956 4.964025 9.210364 7.469509 9.714921 7.415704 10.593703 7.902660 11.037092 7.849996 11.441223 8.088622 3.433745 2.170671 3.919405 1.096064 3.436867 2.177331 6.909447 6.905068 6.978565 4.735267 4.698850 8.647081 7.601356 9.593896 7.512458 11.105250 8.339458 11.850291 8.254232 12.509979 8.651742 2.487829 5.013725 0.000000 4.552815 7.202033 6.953653 8.373733 7.707490 5.873062 8.298775 7.614957 9.712219 8.621378 9.553968 8.437602 10.807475 9.357588 10.744163 9.278917 3.435302 3.927221 2.167860 3.436342 1.095853 2.183010 6.340634 6.932226 7.918977 6.104362 6.105334 7.381645 7.122551 9.999398 8.947192 9.707050 8.608575 11.818903 10.164549 11.712310 10.031972 5.021011 2.518718 4.346486 0.000000 5.329332 8.121445 7.627383 9.508396 8.329479 6.225801 9.734739 8.329711 10.719346 8.897051 11.085473 8.889120 11.962095 9.422998 12.135138 9.423901 3.928153 3.450735 3.445995 2.180722 2.185614 1.094984 7.496010 7.828041 8.379984 6.199590 6.181934 8.958779 8.128550 10.787176 9.145372 11.406875 9.116655 12.888498 10.029548 13.169489 10.027896 4.345322 4.362853 2.513114 2.519760 0.000000 C21H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:15,16,22,11,13,12,14,20,21,7,9,8,10,18,19,3,6,4,5,17,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:42OCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s1;s17;s17;s18;s19;s20s21;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3982303 0.1533701 0.1228116 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12821 LenP2D= 40314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.933262947173 -886.050515637520 -0.117252690347 -886.225714475473 -0.175198837953 -886.224085858938 0.001628616535 -886.244515253753 -0.020429394815 -886.245033256061 -0.000518002308 -886.245054722314 -0.000021466253 -886.245071525687 -0.000016803373 -886.245141900651 -0.000070374964 -886.245147886045 -0.000005985394 -886.245145514506 0.000002371539 -886.245148660624 -0.000003146118 -886.245148721827 -0.000000061204 -886.245148722723 -0.000000000896 -886.245148722770 -0.000000000047 -886.245148722814 -0.000000000044 -886.245148723 16 8.815021669026e+02 -5.259677338180e+03 1.891628390264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.07D+02 1.01D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.08D+02 1.57D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.01D-01 5.27D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.88D-05 6.33D-04. 80 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.57D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.79D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.39D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.614 -15.819 230.473 -18.750 -24.726 170.512 422.635 -21.816 431.572 -49.003 -80.462 345.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5674.900S 2018-02-27T05:51:56.000+01:00 -18.78706 -9.96079 -9.95193 -9.91482 -9.91250 -9.91237 -9.90787 -9.90661 -9.90628 -9.90571 -9.90546 -9.90466 -9.90411 -9.90326 -9.90310 -9.90294 -9.90213 -9.90150 -9.90015 -9.89964 -9.89795 -9.89793 -0.96251 -0.78581 -0.77019 -0.76968 -0.73337 -0.69236 -0.67456 -0.67386 -0.67193 -0.66742 -0.65548 -0.61340 -0.56726 -0.54872 -0.54474 -0.53819 -0.53472 -0.52496 -0.50484 -0.48235 -0.46394 -0.45295 -0.43466 -0.42525 -0.41977 -0.41283 -0.40489 -0.39623 -0.39322 -0.39216 -0.37571 -0.37468 -0.37072 -0.36871 -0.36395 -0.35341 -0.34020 -0.32715 -0.32413 -0.32114 -0.31789 -0.31058 -0.30875 -0.30237 -0.29470 -0.28934 -0.28585 -0.27435 -0.27112 -0.22712 -0.22385 -0.22285 -0.22029 -0.21218 -0.18985 -0.04332 -0.03840 -0.03516 -0.03265 -0.02993 -0.02249 0.05398 0.07945 0.08939 0.09245 0.09465 0.09979 0.10605 0.10670 0.11610 0.11691 0.12959 0.13349 0.13529 0.13876 0.13936 0.14206 0.14436 0.14835 0.15812 0.16069 0.16306 0.17339 0.17600 0.17981 0.18553 0.19571 0.20296 0.20790 0.20985 0.21627 0.22610 0.23055 0.23674 0.24114 0.24792 0.25638 0.26407 0.26932 0.27152 0.27702 0.28447 0.28555 0.29117 0.29709 0.30140 0.30883 0.31373 0.32012 0.32681 0.33492 0.33953 0.34754 0.35111 0.35550 0.35907 0.36109 0.36294 0.36562 0.37021 0.37347 0.37515 0.38429 0.38953 0.39097 0.39415 0.39708 0.40032 0.40320 0.40741 0.41549 0.41651 0.42533 0.43019 0.43201 0.43574 0.43918 0.44684 0.45286 0.45892 0.46507 0.46959 0.48475 0.49056 0.49178 0.49811 0.50304 0.52179 0.52703 0.54359 0.55376 0.56078 0.58976 0.59934 0.60602 0.61659 0.61911 0.62743 0.63007 0.63363 0.64178 0.65742 0.66128 0.66755 0.67451 0.68878 0.70573 0.71402 0.74313 0.74847 0.76724 0.78878 0.81980 0.83665 0.86865 0.88842 0.90852 0.91193 0.91855 0.92146 0.92959 0.93896 0.94288 0.95229 0.96437 0.97696 0.99182 1.00251 1.02327 1.03863 1.04160 1.06379 1.07287 1.10165 1.11448 1.12441 1.13810 1.14858 1.16835 1.17850 1.18273 1.20657 1.21648 1.24618 1.27661 1.29485 1.30990 1.32559 1.35300 1.37184 1.40658 1.45836 1.49640 1.50396 1.52363 1.81626 22.28238 22.30902 22.38849 22.52041 22.53311 22.55444 22.55632 22.55655 22.56346 22.57692 22.63330 22.64269 22.65952 22.67081 22.68128 22.68893 22.69358 22.73043 22.77344 22.78048 22.78952 41.57320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284060 -0.339824 -0.498106 0.458430 0.459015 -0.301050 -0.428398 -0.423247 -0.381277 -0.406778 -0.235244 -0.229005 -0.240241 -0.251643 -0.244048 -0.244382 0.385579 -0.349099 -0.388777 -0.223305 -0.198248 -0.258577 0.238257 0.245759 0.208730 0.214146 0.230752 0.237809 0.235328 0.255188 0.233907 0.223718 0.225894 0.222664 0.224703 0.226784 0.228402 0.249562 0.245949 0.222101 0.225784 0.226848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.284060 -0.101567 -0.043617 0.458430 0.459015 0.143848 -0.190590 -0.187919 -0.126089 -0.172871 -0.011526 -0.003111 -0.017578 -0.026940 -0.017264 -0.015979 0.385579 -0.099537 -0.142828 -0.001203 0.027536 -0.031729 0.00000 6.54233251e-02 3.39981746e-01 -3.93798858e-01 2.58614257e+02 -1.58191606e+01 2.30473150e+02 -1.87501138e+01 -2.47259933e+01 1.70512338e+02 -11.0653 -4.6552 -0.0008 -0.0008 -0.0008 7.8882 13.8487 20.5833 30.5212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2568 19.8885 30.3312 35.1594 36.4734 66.9334 80.6804 118.7612 133.7489 192.3786 231.9941 234.9673 238.9923 278.3039 283.3627 386.5540 402.7616 405.1771 411.1204 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