Gaussian 09 GINC-KIMIK2030 CBGUSER 000186375 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13684.inp" -scrdir="/scratch/" chk=000186375.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 8 36 16 40 16 5 7 16 25 6 10 8 13 9 26 27 9 28 29 30 11 15 12 14 13 19 31 17 18 20 32 20 22 21 23 21 33 34 35 24 37 24 38 39 1.4386 0.9774 1.382 0.9936 1.2049 1.5125 1.5388 1.519 1.1275 1.4029 1.4151 1.5185 1.4015 1.526 1.1087 1.1077 1.5327 1.1199 1.114 1.1086 1.4221 1.4542 1.4234 1.4459 1.3988 1.454 1.093 1.4212 1.4235 1.3546 1.0945 1.4515 1.405 1.4539 1.4032 1.3538 1.0904 1.0903 1.0901 1.3956 1.0888 1.3977 1.0889 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 16 5 5 5 7 7 16 4 4 6 5 5 8 4 4 4 9 9 26 1 1 1 6 6 9 7 7 7 8 8 29 5 5 11 10 10 12 11 11 13 6 6 12 11 11 17 10 10 20 2 2 3 14 14 20 14 14 21 12 12 21 15 15 17 18 18 19 17 17 24 18 18 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 23 23 23 24 24 24 36 40 7 16 25 16 25 25 6 10 10 8 13 13 9 26 27 26 27 27 6 9 28 9 28 28 8 29 30 29 30 30 11 15 15 12 14 14 13 19 19 12 31 31 17 18 18 20 32 32 3 4 4 20 22 22 21 23 23 21 33 33 17 34 34 19 35 35 24 37 37 24 38 38 23 39 39 110.9477 113.0695 112.2892 109.1223 109.0731 109.934 108.0174 108.3177 120.0991 119.9297 119.9626 123.0754 120.4274 116.4968 111.0329 108.8311 110.2644 110.3822 110.3055 105.8897 109.2335 109.8194 101.453 115.1512 110.1392 110.168 112.4591 109.6768 110.6336 109.0534 109.0204 105.7664 119.3457 122.7721 117.8821 120.1385 120.4082 119.453 119.1983 119.1048 121.6967 120.8959 119.0556 120.0446 120.0698 120.1999 119.7303 121.8541 117.8644 120.2744 119.4838 108.5821 131.9267 118.4016 119.5356 122.0625 118.7646 119.4212 121.8142 121.2791 117.3544 121.3665 121.3764 121.1043 117.5188 121.1982 117.4722 121.3296 120.2323 119.8383 119.9293 120.3322 119.887 119.7807 120.7482 119.6771 119.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 36 36 36 40 40 7 7 16 16 25 25 5 5 5 16 16 16 25 25 25 5 5 7 7 25 25 4 4 10 10 4 4 6 6 5 5 5 13 13 13 5 5 8 8 4 4 4 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 15 15 5 5 11 11 10 10 14 14 10 10 12 12 11 11 19 19 11 11 13 13 11 11 18 18 11 11 17 17 10 10 32 32 14 14 22 22 14 14 20 20 14 14 23 23 14 14 21 21 12 12 33 33 17 17 37 37 18 18 38 38 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 8 8 8 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 6 6 6 6 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 6 9 28 3 4 6 10 6 10 6 10 9 26 27 9 26 27 9 26 27 2 3 2 3 2 3 8 13 8 13 11 15 11 15 1 9 28 1 9 28 12 31 12 31 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 12 14 12 14 20 32 20 32 13 19 13 19 17 18 17 18 6 31 6 31 21 33 21 33 20 22 20 22 21 23 21 23 17 34 17 34 15 34 15 34 24 37 24 37 19 35 19 35 24 38 24 38 18 35 18 35 23 39 23 39 22 39 22 39 -58.6356 68.537 -174.915 2.1015 -178.7719 -23.4431 155.4884 98.705 -82.3635 -143.141 35.7904 52.9702 -68.7235 175.5379 -68.7157 169.5906 53.852 173.2815 51.5878 -64.1508 108.3501 -72.6718 -128.0935 50.8846 -10.2767 168.7013 -2.8472 176.9183 178.2217 -2.0127 -177.0112 3.1478 1.9217 -177.9193 123.3561 -0.7361 -126.0376 -56.418 179.4897 54.1883 0.789 -178.5014 -179.4305 1.2791 -56.9534 64.5783 -179.1265 63.8294 -174.6389 -58.3437 -179.4972 -57.9655 58.3297 -93.0997 145.014 29.982 30.6837 -91.2026 153.7654 155.9702 34.0839 -80.9481 -0.6362 179.1765 179.2126 -0.9748 -179.3073 1.661 0.8495 -178.1822 -0.5705 179.5729 179.6151 -0.2415 0.3972 -179.5623 -179.7889 0.2515 0.5044 179.7878 -179.6428 -0.3594 0.1078 -179.8996 -179.7451 0.2475 0.3416 -179.8611 -179.6987 0.0986 -0.1228 179.8665 179.9175 -0.0932 -0.1177 -179.8518 178.8911 -0.843 -0.4855 179.2577 179.7226 -0.5342 -0.0378 179.994 179.7518 -0.2164 -0.0144 -179.9831 179.9967 0.0279 0.027 -179.9904 -179.9841 -0.0015 0.0222 179.9898 -179.9701 -0.0026 -0.0291 -179.9959 179.939 -0.0277 0.0346 -179.9987 -179.948 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 13696 LenP2D= 44289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00289 0.00725 0.00832 0.01110 0.01281 0.01504 0.01556 0.01637 0.01683 0.01710 0.01721 0.01761 0.01827 0.01913 0.01922 0.01927 0.01982 0.01994 0.02012 0.02050 0.02078 0.02085 0.02088 0.02111 0.02135 0.02230 0.02283 0.03033 0.03266 0.04173 0.04541 0.04674 0.04894 0.05211 0.05929 0.05995 0.06536 0.07525 0.08029 0.08148 0.08467 0.10992 0.13875 0.15005 0.15978 0.16000 0.16000 0.16000 0.16000 0.16001 0.16030 0.16062 0.16114 0.16805 0.17844 0.19568 0.22094 0.22431 0.22671 0.23086 0.23447 0.23533 0.24114 0.24716 0.24860 0.24966 0.25001 0.25509 0.26116 0.28291 0.28605 0.29289 0.29878 0.30791 0.31076 0.31245 0.31767 0.32216 0.32566 0.32744 0.32811 0.32859 0.34379 0.34471 0.34763 0.34778 0.34806 0.34825 0.34926 0.34946 0.35015 0.35506 0.36608 0.37357 0.38553 0.38733 0.39581 0.40326 0.40877 0.42875 0.42958 0.43699 0.44828 0.44974 0.45339 0.45892 0.46116 0.48828 0.49292 0.51587 0.52107 0.52702 0.94231 RFO step: Lambda=-6.77413140D-08. 1 2 0.00068285 0.00000041 0.00000040 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A74 A75 A76 A77 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 D122 D123 D124 D125 D126 2.82285 1.87382 2.66179 1.88300 2.35993 2.89618 2.94479 2.89242 2.08512 2.68604 2.71270 2.88771 2.67278 2.90730 2.09476 2.08874 2.90565 2.08563 2.08946 2.08658 2.72780 2.74248 2.72701 2.71768 2.67059 2.73678 2.07209 2.72397 2.72867 2.61519 2.06750 2.72938 2.68700 2.73676 2.68460 2.61120 2.07138 2.07218 2.07166 2.66489 2.07154 2.66854 2.07177 2.06993 1.89303 1.90352 1.96118 1.94022 1.91525 1.90040 1.88371 1.85945 2.10899 2.08578 2.08840 2.14329 2.09565 2.04383 1.94135 1.88375 1.91572 1.92327 1.93695 1.86034 1.91683 1.94146 1.78034 1.98669 1.91447 1.91288 1.93674 1.91370 1.93444 1.90615 1.88729 1.88446 2.09084 2.13785 2.05449 2.09065 2.10645 2.08608 2.07309 2.08071 2.12937 2.12764 2.06906 2.08643 2.09739 2.09873 2.08707 2.12215 2.08737 2.07361 2.12137 1.93431 2.22702 2.06480 2.08483 2.13355 2.07467 2.08036 2.12815 2.11392 2.06463 2.10464 2.12105 2.09541 2.06672 2.11225 2.06666 2.10427 2.10414 2.08103 2.09801 2.10793 2.07981 2.09545 2.10204 2.09124 2.08991 -0.83240 1.38298 -2.86199 0.00135 3.11182 -0.32184 2.81312 1.81306 -1.33516 -2.41772 0.71725 0.84515 -1.26663 2.99558 -1.31213 2.85927 0.83830 2.95921 0.84743 -1.17355 2.26690 -0.90818 -1.84658 1.26154 0.18089 -2.99418 0.01040 3.12004 -3.12456 -0.01492 -3.12043 0.02645 0.01461 -3.12169 1.96688 -0.22285 -2.37307 -1.14365 2.94980 0.79958 0.00613 -3.12384 3.11755 -0.01242 -1.07112 1.03607 3.11483 1.01731 3.12450 -1.07992 3.07384 -1.10216 0.97660 -1.43509 2.73646 0.68996 0.74152 -1.37012 2.86656 2.89260 0.78096 -1.26554 -0.00557 3.13789 3.13099 -0.00874 -3.13696 0.01603 0.00982 -3.12037 -0.00320 3.14151 3.13655 -0.00192 0.00166 -3.13972 -3.13807 0.00373 0.00300 3.13285 3.14138 -0.01195 -0.00095 3.14138 -3.13932 0.00301 0.00468 -3.13916 -3.13712 0.00222 -0.00271 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-0.00077 -0.00077 -0.00095 -0.00074 0.00012 0.00015 -0.00017 -0.00013 -0.00016 -0.00024 0.00012 0.00005 -0.00024 -0.00005 -0.00028 -0.00008 0.00006 0.00004 0.00010 0.00008 0.00004 0.00037 -0.00016 0.00017 0.00003 0.00001 0.00022 0.00021 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00001 0.00003 0.00009 -0.00003 -0.00009 0.00003 -0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00005 0.00003 -0.00009 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00004 -0.00004 0.00006 -0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00006 0.00001 2.82298 1.87377 2.66173 1.88296 2.35998 2.89622 2.94477 2.89211 2.08515 2.68593 2.71264 2.88763 2.67287 2.90732 2.09474 2.08872 2.90571 2.08566 2.08951 2.08656 2.72779 2.74244 2.72705 2.71771 2.67055 2.73681 2.07207 2.72400 2.72869 2.61520 2.06754 2.72940 2.68699 2.73677 2.68458 2.61120 2.07138 2.07217 2.07166 2.66487 2.07153 2.66854 2.07176 2.06993 1.89313 1.90350 1.96106 1.94015 1.91516 1.90077 1.88363 1.85945 2.10899 2.08574 2.08844 2.14334 2.09566 2.04378 1.94129 1.88370 1.91570 1.92322 1.93700 1.86047 1.91677 1.94132 1.78049 1.98682 1.91447 1.91279 1.93678 1.91377 1.93452 1.90626 1.88713 1.88431 2.09083 2.13785 2.05449 2.09062 2.10643 2.08613 2.07313 2.08064 2.12941 2.12758 2.06908 2.08647 2.09741 2.09873 2.08705 2.12217 2.08738 2.07358 2.12138 1.93422 2.22711 2.06477 2.08483 2.13358 2.07462 2.08037 2.12819 2.11395 2.06468 2.10455 2.12104 2.09534 2.06680 2.11229 2.06671 2.10418 2.10415 2.08102 2.09802 2.10793 2.07980 2.09546 2.10205 2.09123 2.08991 -0.83007 1.38534 -2.85971 0.00105 3.11199 -0.32199 2.81308 1.81325 -1.33486 -2.41762 0.71745 0.84562 -1.26603 2.99606 -1.31176 2.85978 0.83868 2.95944 0.84778 -1.17331 2.26690 -0.90767 -1.84651 1.26210 0.18105 -2.99353 0.00970 3.11973 -3.12537 -0.01534 -3.12033 0.02685 0.01483 -3.12118 1.96793 -0.22168 -2.37188 -1.14299 2.95059 0.80039 0.00642 -3.12388 3.11821 -0.01208 -1.07110 1.03629 3.11497 1.01721 3.12459 -1.07991 3.07389 -1.10190 0.97678 -1.43580 2.73556 0.68927 0.74072 -1.37111 2.86579 2.89184 0.78001 -1.26628 -0.00545 3.13804 3.13082 -0.00887 -3.13713 0.01579 0.00994 -3.12033 -0.00344 3.14146 3.13628 -0.00201 0.00172 -3.13968 -3.13798 0.00381 0.00304 3.13322 3.14123 -0.01178 -0.00092 3.14139 -3.13909 0.00322 0.00470 -3.13920 -3.13708 0.00220 -0.00272 3.13942 3.13907 -0.00198 -0.00367 3.14117 3.12668 -0.01166 -0.00379 3.13461 3.14018 -0.00461 -0.00081 -3.14102 3.13838 -0.00183 -0.00022 -3.14105 3.14081 -0.00001 0.00037 3.14132 -3.14066 0.00028 0.00204 -3.14034 -3.14029 0.00052 -0.00082 -3.14095 3.13937 -0.00075 0.00105 3.14117 -3.13989 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000011 0.004408 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.359357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 8 36 16 40 16 5 7 16 25 6 10 8 13 9 26 27 9 28 29 30 11 15 12 14 13 19 31 17 18 20 32 20 22 21 23 21 33 34 35 24 37 24 38 39 1.4938 0.9916 1.4086 0.9964 1.2488 1.5326 1.5583 1.5306 1.1034 1.4214 1.4355 1.5281 1.4144 1.5385 1.1085 1.1053 1.5376 1.1037 1.1057 1.1042 1.4435 1.4513 1.4431 1.4381 1.4132 1.4482 1.0965 1.4415 1.4439 1.3839 1.0941 1.4443 1.4219 1.4482 1.4206 1.3818 1.0961 1.0965 1.0963 1.4102 1.0962 1.4121 1.0963 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 16 5 5 5 7 7 16 4 4 6 5 5 8 4 4 4 9 9 26 1 1 1 6 6 9 7 7 7 8 8 29 5 5 11 10 10 12 11 11 13 6 6 12 11 11 17 10 10 20 2 2 3 14 14 20 14 14 21 12 12 21 15 15 17 18 18 19 17 17 24 18 18 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 23 23 23 24 24 24 36 40 7 16 25 16 25 25 6 10 10 8 13 13 9 26 27 26 27 27 6 9 28 9 28 28 8 29 30 29 30 30 11 15 15 12 14 14 13 19 19 12 31 31 17 18 18 20 32 32 3 4 4 20 22 22 21 23 23 21 33 33 17 34 34 19 35 35 24 37 37 24 38 38 23 39 39 108.4625 109.0638 112.3675 111.1662 109.7358 108.885 107.9285 106.5385 120.8363 119.5062 119.6564 122.8017 120.0716 117.1028 111.2312 107.9307 109.7628 110.1954 110.9789 106.5894 109.8261 111.2373 102.0062 113.8292 109.6908 109.5998 110.967 109.6471 110.835 109.2142 108.1338 107.9715 119.7961 122.4897 117.7136 119.7856 120.6906 119.5237 118.7796 119.2162 122.004 121.905 118.5482 119.5435 120.1718 120.2481 119.5801 121.59 119.5976 118.8093 121.5457 110.8278 127.5987 118.3044 119.4521 122.2434 118.87 119.1957 121.9343 121.1186 118.2945 120.587 121.527 120.0583 118.4145 121.0231 118.411 120.5659 120.5585 119.2342 120.2072 120.7754 119.1642 120.0603 120.438 119.819 119.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 36 36 36 40 40 7 7 16 16 25 25 5 5 5 16 16 16 25 25 25 5 5 7 7 25 25 4 4 10 10 4 4 6 6 5 5 5 13 13 13 5 5 8 8 4 4 4 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 15 15 5 5 11 11 10 10 14 14 10 10 12 12 11 11 19 19 11 11 13 13 11 11 18 18 11 11 17 17 10 10 32 32 14 14 22 22 14 14 20 20 14 14 23 23 14 14 21 21 12 12 33 33 17 17 37 37 18 18 38 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 8 8 8 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 6 6 6 6 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 6 9 28 3 4 6 10 6 10 6 10 9 26 27 9 26 27 9 26 27 2 3 2 3 2 3 8 13 8 13 11 15 11 15 1 9 28 1 9 28 12 31 12 31 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 12 14 12 14 20 32 20 32 13 19 13 19 17 18 17 18 6 31 6 31 21 33 21 33 20 22 20 22 21 23 21 23 17 34 17 34 15 34 15 34 24 37 24 37 19 35 19 35 24 38 24 38 18 35 18 35 23 39 23 39 22 39 22 -47.6933 79.239 -163.9798 0.0773 178.2939 -18.4404 161.1802 103.8804 -76.4991 -138.5251 41.0955 48.4234 -72.5727 171.6339 -75.1796 163.8243 48.0309 169.5502 48.5541 -67.2394 129.8837 -52.0346 -105.801 72.2807 10.3645 -171.5538 0.5959 178.7652 -179.024 -0.8548 -178.7877 1.5154 0.8373 -178.8596 112.6941 -12.7686 -135.9671 -65.5262 169.0111 45.8127 0.351 -178.9829 178.6224 -0.7115 -61.3704 59.3622 178.4667 58.2878 179.0204 -61.875 176.1181 -63.1493 55.9553 -82.2245 156.7874 39.5317 42.4858 -78.5023 164.242 165.7338 44.7457 -72.51 -0.3189 179.7878 179.3923 -0.5009 -179.7347 0.9186 0.5624 -178.7843 -0.1832 179.9954 179.7113 -0.1101 0.0951 -179.8927 -179.7984 0.2138 0.1718 179.4992 179.988 -0.6846 -0.0542 179.9878 -179.8696 0.1724 0.2682 -179.8609 -179.7439 0.127 -0.1552 179.8737 179.8568 -0.1142 -0.2078 179.975 179.1439 -0.6734 -0.2154 179.6048 179.9176 -0.2623 -0.0479 -179.9678 179.8177 -0.1022 -0.0097 -179.9706 179.9605 -0.0004 0.0222 179.9867 -179.9479 0.0166 0.1144 -179.9255 -179.9285 0.0316 -0.0452 -179.9638 179.874 -0.0446 0.0582 179.9769 -179.906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239388 0.000000 5.107362 2.236304 0.000000 4.019713 2.356982 2.491003 0.000000 3.548151 3.311126 3.167460 1.512529 0.000000 2.411371 4.486100 3.691992 2.526650 1.402856 0.000000 3.287060 3.509599 3.061893 1.538764 2.533977 2.857908 0.000000 1.438578 5.011822 3.720185 2.991020 2.568877 1.518536 2.542627 0.000000 2.431866 4.360293 3.061058 2.526252 2.943240 2.575583 1.525989 1.532728 0.000000 4.709123 3.602301 4.028198 2.535005 1.415138 2.440002 3.815923 3.856783 4.357707 0.000000 4.972935 4.943456 5.124174 3.836449 2.448971 2.813111 4.939612 4.329634 5.217175 1.422087 0.000000 4.216503 5.812771 5.476886 4.341988 2.830310 2.436015 5.107526 3.791398 5.011170 2.465953 1.423366 0.000000 2.895847 5.605950 4.852648 3.817693 2.433879 1.401526 4.230334 2.483802 3.846029 2.819801 2.434156 1.398786 0.000000 6.371100 5.737842 6.242569 5.023064 3.776328 4.258933 6.242605 5.774936 6.632605 2.488843 1.445869 2.477980 3.752911 0.000000 5.987398 3.155296 4.355071 2.959082 2.518968 3.790700 4.420370 5.086809 5.275305 1.454204 2.463992 3.777045 4.273009 2.834329 0.000000 4.988725 1.382042 1.204917 1.519003 2.469897 3.379944 2.503791 3.703328 3.061664 3.236321 4.513169 5.080968 4.603947 5.586021 3.384963 0.000000 7.331835 5.458812 6.438735 5.226955 4.292745 5.127496 6.598753 6.627891 7.235340 2.877792 2.483875 3.776911 4.917906 1.421220 2.447270 5.655246 0.000000 7.014351 7.109466 7.426690 6.295868 4.936345 5.118256 7.409453 6.580814 7.636215 3.786797 2.487465 2.861815 4.260566 1.423493 4.257775 6.873361 2.460239 0.000000 5.177283 7.191201 6.824974 5.795498 4.284074 3.776305 6.516126 4.972561 6.318022 3.787188 2.480577 1.453967 2.491550 2.841563 4.943491 6.496557 4.262679 2.446554 0.000000 7.122882 4.228698 5.555029 4.313042 3.754003 4.895219 5.761249 6.290692 6.599089 2.455372 2.836198 4.259546 5.091722 2.467604 1.354596 4.646912 1.451481 3.775337 5.125414 0.000000 6.455305 7.723220 7.647830 6.589855 5.108395 4.883574 7.489697 6.198105 7.458390 4.272523 2.850523 2.447608 3.724488 2.476266 5.125545 7.235221 3.780250 1.453873 1.353799 4.943208 0.000000 8.666688 6.643520 7.737613 6.601187 5.697613 6.496201 7.983245 8.005686 8.640273 4.282770 3.765022 4.919859 6.168986 2.441882 3.732922 6.969456 1.405043 2.819825 5.093792 2.499229 4.273472 0.000000 8.401319 8.036521 8.564989 7.463508 6.188722 6.486908 8.654915 7.965204 8.972312 4.929665 3.765131 4.264972 5.663686 2.440847 5.089093 7.975384 2.817620 1.403208 3.728895 4.268734 2.496732 2.428069 0.000000 9.129369 7.831218 8.695322 7.587884 6.499877 7.067415 8.898992 8.582967 9.407899 5.122030 4.254367 5.108048 6.472471 2.808501 4.875508 8.011414 2.428238 2.429671 4.876220 3.770613 3.772353 1.395567 1.397655 0.000000 4.817708 2.335786 3.317410 1.127471 2.161816 3.370106 2.170765 3.975684 3.484488 2.685537 4.061280 4.818925 4.529035 5.038599 2.627380 2.157562 4.988977 6.386047 6.237930 3.902652 6.872022 6.291750 7.432679 7.387386 0.000000 3.107034 4.302562 4.130825 2.167541 2.845397 3.069752 1.108663 2.833057 2.176286 3.999614 5.007876 5.126981 4.289876 6.273121 4.634570 3.452185 6.663923 7.382683 6.470498 5.904327 7.431068 8.018400 8.615503 8.887535 2.427800 0.000000 4.206691 3.488553 3.199268 2.185280 3.488351 3.933842 1.107683 3.501160 2.174573 4.676057 5.903590 6.172464 5.320362 7.146039 5.035894 2.706181 7.356016 8.375427 7.595523 6.367496 8.535749 8.713288 9.576732 9.719624 2.532968 1.768768 0.000000 1.990871 5.561563 3.915811 3.830178 3.327042 2.175149 3.472914 1.119930 2.187954 4.502758 4.802020 4.081908 2.744709 6.213792 5.771520 4.207782 7.155757 6.891370 5.094211 6.920625 6.366956 8.501556 8.281116 8.987994 4.893555 3.902466 4.315248 0.000000 3.310565 4.077927 2.337008 2.808684 3.331076 3.085409 2.171307 2.169145 1.114043 4.677890 5.578568 5.433538 4.321469 6.958252 5.495358 2.744607 7.501110 7.985414 6.736448 6.811838 7.847568 8.893522 9.298404 9.693332 3.844042 3.095581 2.499404 2.364376 0.000000 2.479055 5.297358 3.983199 3.494924 3.967946 3.467125 2.179425 2.164663 1.108591 5.379087 6.185055 5.863623 4.611286 7.611138 6.299519 4.050245 8.251041 8.562926 7.095335 7.624002 8.292753 9.653872 9.916324 10.396162 4.327468 2.515439 2.513686 2.656308 1.772348 0.000000 2.683882 6.539681 5.528852 4.680608 3.416329 2.155655 4.827977 2.640985 4.158537 3.912650 3.429549 2.163834 1.092998 4.638502 5.366000 5.434583 5.892700 4.904233 2.725553 6.161306 4.073450 7.079502 6.289664 7.240886 5.462283 4.842289 5.906497 2.605719 4.643849 4.730826 0.000000 6.179542 2.301117 3.917835 2.573322 2.740983 4.135188 4.031253 5.208901 5.072664 2.191016 3.445130 4.650403 4.904679 3.928622 1.094534 2.829347 3.443608 5.352073 5.914380 2.127880 6.189247 4.624557 6.159107 5.854613 2.012055 4.340351 4.432483 5.945554 5.221240 6.064153 5.980010 0.000000 5.042796 7.925210 7.303705 6.379659 4.891725 4.096321 6.900809 5.032914 6.493654 4.643917 3.449921 2.181749 2.699083 3.931512 5.901894 7.092346 5.352717 3.447036 1.090420 6.180714 2.135077 6.163673 4.628384 5.860171 6.929393 6.831689 7.998981 5.000758 6.928425 7.154510 2.474371 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3.357210 5.027977 3.851593 6.404930 4.440693 5.722667 7.478078 3.345089 8.930414 5.252334 9.811801 6.951551 7.589356 10.048170 9.637708 0.000000 0.4393189 0.1777485 0.1352965 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 15576 NPrTT= 80752 LenC2= 13652 LenP2D= 44023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1033.84361075547 -1033.89127617687 -0.047665421395 -1034.09706217709 -0.205786000217 -1033.29022857143 0.806833605659 -1034.13588169012 -0.845653118693 -1034.21414416878 -0.078262478665 -1034.21491694253 -0.000772773747 -1034.21503391581 -0.000116973281 -1034.21505037794 -0.000016462130 -1034.21505553673 -0.000005158789 -1034.21515121448 -0.000095677746 -1034.21515140458 -0.000000190098 -1034.21515137301 0.000000031564 -1034.21515175185 -0.000000378842 -1034.21515176730 -0.000000015451 -1034.21515176804 -0.000000000732 -1034.21515176809 -0.000000000055 -1034.21515176811 -0.000000000023 -1034.21515176811 0.000000000005 -1034.21515177 19 1.030183926316e+03 -6.356631086903e+03 2.319204300746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62208220e-01 -8.42928982e-01 5.69821163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 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 -0.003962895 0.031783077 0.007994316 0.010361963 -0.026634380 0.011427004 -0.031569749 0.029854308 -0.057123096 -0.002041067 -0.007013202 0.014528074 -0.003025154 -0.001950789 0.001932379 -0.007108913 0.003778326 -0.006010402 -0.005143522 -0.000597574 0.005234792 -0.005939574 -0.004283738 -0.013667239 -0.012580602 -0.002550448 -0.015084228 0.005558765 -0.010780299 0.002764807 0.015382693 -0.004765845 0.000277685 0.010676756 0.010827914 -0.001980569 -0.000788723 0.006136419 -0.001701195 -0.014182312 0.004794898 -0.000792967 -0.026966209 0.006617615 0.000907037 0.022657549 -0.024137547 0.045111268 -0.011106978 -0.010936642 0.002318236 -0.003292711 0.015123602 -0.003143060 -0.024214267 0.004538348 -0.000586801 0.025562542 -0.002817049 0.000036272 0.022046688 -0.010952435 0.001788238 0.002526395 -0.007290760 0.001487472 0.006947131 0.003663038 -0.000984130 0.011439268 -0.003533867 0.000573825 -0.005046843 0.007191014 -0.013248815 0.001860978 -0.000308073 0.000365022 0.000945988 0.000097667 -0.000520456 0.001507676 -0.007571959 0.006199219 0.002617362 0.000333104 0.005798181 0.003665120 0.001258792 -0.000368820 -0.000675556 0.001557854 -0.000560697 0.003052774 -0.000999941 -0.000392887 -0.000097909 0.003990268 -0.000878303 -0.000047989 -0.004220042 0.000992296 0.002824049 0.003329821 -0.000747858 0.002869149 -0.004493695 0.010264956 0.000244303 -0.004860464 0.000984678 0.003091047 0.003748351 -0.000887779 0.003659281 -0.001246643 0.000170810 -0.001706505 0.003320980 -0.002477262 0.057123096 0.011696481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.22995617024 -1034.22998998137 -0.000033811124 -1034.22998899303 0.000000988331 -1034.22999030336 -0.000001310330 -1034.22999036321 -0.000000059841 -1034.22999041478 -0.000000051580 -1034.22999041516 -0.000000000378 -1034.22999041529 -0.000000000130 -1034.22999041522 0.000000000072 -1034.22999041531 -0.000000000087 -1034.22999042 10 1.029142091354e+03 -6.311374332585e+03 2.297119546946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819688 -18.775145 -18.756697 -10.044928 -9.953628 -9.936742 -9.927735 -9.924154 -9.921903 -9.921756 -9.921459 -9.920905 -9.920862 -9.919168 -9.915414 -9.912741 -9.912337 -9.911844 -9.911244 -9.911212 -9.911166 -9.910685 -9.907863 -9.894405 -1.024119 -0.944561 -0.921734 -0.818600 -0.789127 -0.763490 -0.753857 -0.725248 -0.705296 -0.687718 -0.682191 -0.665930 -0.643718 -0.613209 -0.579596 -0.574525 -0.570410 -0.557335 -0.544314 -0.520964 -0.490796 -0.473538 -0.471203 -0.465138 -0.453820 -0.444259 -0.434297 -0.419318 -0.414812 -0.411036 -0.410688 -0.393907 -0.391128 -0.383333 -0.382185 -0.371392 -0.365027 -0.361638 -0.355004 -0.350446 -0.347999 -0.342695 -0.333386 -0.324451 -0.315389 -0.311001 -0.308660 -0.307551 -0.294686 -0.284893 -0.282036 -0.272244 -0.264733 -0.252826 -0.238074 -0.233763 -0.223254 -0.209970 -0.184388 -0.091054 -0.066559 -0.058412 -0.042700 -0.022622 -0.000660 0.029651 0.048607 0.053903 0.077744 0.096319 0.098635 0.103364 0.105124 0.109953 0.111152 0.117374 0.119886 0.125152 0.130102 0.134761 0.141721 0.156909 0.157784 0.160171 0.166216 0.169183 0.173887 0.187718 0.190378 0.197703 0.197913 0.201542 0.207032 0.218522 0.219940 0.228247 0.230018 0.235884 0.245689 0.251790 0.252185 0.259430 0.263432 0.270901 0.277273 0.283023 0.287910 0.297055 0.304737 0.307814 0.311430 0.320342 0.325181 0.325626 0.331905 0.337082 0.340693 0.343946 0.350900 0.357407 0.365429 0.367993 0.369806 0.372876 0.377769 0.381681 0.388909 0.391677 0.394417 0.396462 0.403321 0.408154 0.418157 0.420109 0.427537 0.430377 0.438436 0.445743 0.449728 0.455807 0.463606 0.472129 0.482069 0.489113 0.498115 0.499561 0.510233 0.511064 0.525945 0.535422 0.537235 0.554338 0.562305 0.578510 0.584454 0.585376 0.598858 0.608341 0.617845 0.624318 0.629355 0.636675 0.649098 0.654339 0.670941 0.673287 0.686768 0.693095 0.703533 0.711701 0.728396 0.751192 0.774864 0.784647 0.791498 0.825541 0.834245 0.839116 0.845878 0.854226 0.884397 0.889600 0.904321 0.914319 0.938322 0.942368 0.955054 0.965072 0.973001 0.986698 0.996700 1.003701 1.010774 1.024843 1.037304 1.044296 1.053330 1.064975 1.082232 1.099041 1.127369 1.142899 1.148630 1.152725 1.177512 1.186658 1.197201 1.211896 1.229117 1.234322 1.261869 1.276460 1.288220 1.316682 1.342335 1.372404 1.416369 1.424546 1.449476 1.459072 1.494452 1.635865 1.720430 1.745746 22.254930 22.435082 22.484171 22.514941 22.522177 22.561363 22.599827 22.609234 22.614884 22.648810 22.654765 22.676698 22.687617 22.691917 22.724939 22.763737 22.770238 22.779560 22.798435 22.805313 22.844244 41.455709 41.513966 41.543621 29.116045 29.116673 29.118424 15.956840 15.958967 15.955733 15.953449 15.952705 15.953228 15.951405 15.952683 15.951824 15.952692 15.952794 15.957278 15.953593 15.955232 15.953579 15.954142 15.954204 15.954559 15.953473 15.952348 15.956027 2.510012 2.857967 2.496250 1.472499 1.492655 1.495975 1.500220 1.540958 1.569304 1.638015 1.649173 1.648733 1.652153 1.642967 1.619288 1.502270 1.460306 1.446897 1.642390 1.564641 1.506488 1.245917 1.375601 1.290552 1.413204 1.524365 1.520268 1.321269 1.651159 1.692913 1.371750 1.379347 1.384721 1.426918 1.509766 1.020973 1.407742 1.451435 1.372886 1.594080 1.751213 1.449626 1.431614 1.121605 1.467592 1.314941 1.338060 1.314691 1.606586 2.262431 1.696899 1.573535 1.451290 1.340604 2.137401 1.268567 1.811340 1.692392 1.288737 1.422577 1.869159 1.867341 1.490254 1.498861 1.635243 1.544235 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85941 0.94901 0.91649 1.31573 1.13924 0.96751 0.52483 0.42727 0.20786 1.13239 0.85934 0.95498 0.89235 1.25508 1.00865 1.17564 0.51072 0.23667 0.39640 1.13254 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0.51612 0.25596 0.47246 0.15188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O 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 -0.439761 -0.422224 -0.214000 -0.311280 0.118681 0.253353 -0.496360 -0.240100 -0.472094 0.271102 0.016024 0.503638 -0.677981 -0.010087 -0.448975 0.163152 0.494741 0.477993 -0.499179 -0.529877 -0.483397 -0.469037 -0.464432 -0.244172 0.275202 0.215210 0.232654 0.246223 0.249164 0.236194 0.266629 0.260692 0.245969 0.236258 0.238593 0.331817 0.243976 0.242106 0.227920 0.375666 0.00000 3.75561595e-01 -8.38611936e-01 5.01287666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9546 -2.1315 1.2741 2.6605 -124.7489 -128.2030 -143.9266 9.6180 -4.0015 -3.2312 7.5440 4.0898 -11.6338 9.6180 -4.0015 -3.2312 88.7693 -73.6682 25.1365 41.9584 -42.9656 4.3478 -6.8684 4.6027 -29.9054 -9.3191 -6675.2244 -2536.6113 -486.4244 185.8147 -46.0853 271.5244 36.5327 -86.6633 49.9434 -1606.8644 -1366.6410 -516.7311 -37.7168 97.7656 -10.7103 0 -1034.2299904 3.73E-9 2.258E-5 5.6087523,3.0406827,-8.649435,7.150779,-2.974993,-2.4023061 C01 [X(C21H16O3)] 0.3755616 -0.8386119 0.5012877 @ -0.000013000 -0.000009636 0.000059781 0.000021282 0.000038168 -0.000018337 0.000011849 -0.000003049 -0.000027925 -0.000060748 -0.000076008 -0.000076482 0.000033562 0.000052016 -0.000008487 -0.000031839 -0.000047458 0.000028277 0.000014183 -0.000003236 0.000026507 0.000034412 -0.000042437 -0.000056962 0.000001723 0.000018296 0.000019980 -0.000028386 -0.000001501 0.000017145 -0.000008745 -0.000000516 -0.000005442 -0.000053427 0.000005447 -0.000000441 0.000028719 0.000029999 0.000000675 0.000007148 -0.000000981 -0.000003181 0.000018805 0.000008584 -0.000020113 0.000003424 -0.000002272 0.000095766 0.000025931 0.000001292 0.000003187 0.000027847 -0.000015403 0.000002857 0.000022688 -0.000000025 -0.000007609 -0.000011951 -0.000007914 0.000008969 -0.000019129 0.000011596 -0.000001444 0.000004079 0.000005788 -0.000001973 -0.000003147 0.000005341 -0.000002058 -0.000007029 0.000002861 0.000004602 0.000004534 -0.000000306 0.000014503 0.000002926 0.000003204 -0.000001296 0.000004456 -0.000001914 0.000001447 -0.000002251 -0.000000990 -0.000016874 -0.000020496 -0.000007276 -0.000015737 0.000007096 -0.000001375 -0.000015436 -0.000000503 -0.000006039 -0.000004609 -0.000009798 -0.000007489 0.000006160 0.000004515 -0.000000118 -0.000003842 -0.000005338 0.000004544 0.000002020 -0.000007613 0.000005229 -0.000005825 0.000003362 0.000028255 -0.000020465 0.000000314 0.000007696 0.000002833 -0.000004849 -0.000000686 -0.000001932 -0.000000895 0.000003526 0.000000781 0.000006288 0.000004789 0.000020983 300.2228999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000186375 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29642.inp" -scrdir="/scratch/" chk=000186375-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000027 0.006666 0.001861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.023064e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.8827108881 272 640 272 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.304184 0.000000 5.323311 2.320378 0.000000 3.987691 2.420723 2.496944 0.000000 3.544621 3.587491 3.062840 1.532595 0.000000 2.472839 4.760705 3.680459 2.569523 1.421389 0.000000 3.220869 3.375588 3.176111 1.558316 2.568051 2.894080 0.000000 1.493789 5.193647 3.916985 3.034997 2.590133 1.528109 2.534577 0.000000 2.501924 4.335416 3.228646 2.555705 2.941166 2.568638 1.538475 1.537605 0.000000 4.726113 3.983282 3.807433 2.564493 1.435501 2.469856 3.881934 3.894710 4.372650 0.000000 5.052354 5.373276 4.893717 3.891449 2.490714 2.856202 5.034235 4.382244 5.246161 1.443487 0.000000 4.347366 6.226772 5.307686 4.406142 2.873678 2.471926 5.200700 3.836388 5.034876 2.497127 1.443068 0.000000 3.044948 5.944067 4.771651 3.866758 2.456732 1.414374 4.292933 2.510959 3.852941 2.840547 2.458310 1.413214 0.000000 6.439588 6.187651 5.951006 5.068484 3.810428 4.294288 6.334983 5.819855 6.653171 2.504196 1.438133 2.489185 3.771111 0.000000 5.964979 3.535430 4.095341 2.972088 2.530785 3.816329 4.476990 5.120357 5.288779 1.451259 2.477551 3.804715 4.290938 2.852851 0.000000 5.115942 1.408557 1.248819 1.530600 2.526973 3.504329 2.512986 3.887646 3.147688 3.249958 4.559914 5.171913 4.717297 5.597374 3.335035 0.000000 7.380059 5.896993 6.128027 5.271639 4.334772 5.177651 6.696231 6.686963 7.268954 2.899367 2.495958 3.810196 4.954243 1.441462 2.468116 5.634420 0.000000 7.128373 7.587255 7.149129 6.363362 4.989703 5.167742 7.523968 6.639500 7.671218 3.823172 2.499072 2.876651 4.289742 1.443948 4.296756 6.914614 2.493535 0.000000 5.334607 7.618728 6.627511 5.854255 4.321847 3.804462 6.607386 5.010459 6.333735 3.814983 2.494005 1.448244 2.502793 2.858683 4.971127 6.577731 4.300024 2.463621 0.000000 7.135004 4.642463 5.272686 4.355658 3.794317 4.944621 5.853470 6.349899 6.638729 2.474968 2.849241 4.292295 5.125546 2.477542 1.383898 4.610443 1.444326 3.801067 5.155558 0.000000 6.617266 8.190557 7.413210 6.663667 5.164946 4.936706 7.606831 6.262129 7.497534 4.311113 2.867760 2.464792 3.761225 2.490318 5.160833 7.307224 3.809096 1.448229 1.381790 4.967632 0.000000 8.733487 7.094710 7.421718 6.662509 5.756473 6.561658 8.100798 8.080380 8.690001 4.321165 3.789011 4.962024 6.218319 2.472889 3.773587 6.954825 1.421899 2.853449 5.139366 2.509825 4.301512 0.000000 8.523652 8.526188 8.268523 7.539081 6.253695 6.551738 8.783663 8.039758 9.021338 4.974902 3.788165 4.297166 5.710142 2.470710 5.135252 8.007578 2.848518 1.420629 3.766914 4.292490 2.508397 2.449584 0.000000 9.232491 8.312851 8.385901 7.665122 6.571203 7.142192 9.032988 8.667318 9.466585 5.172702 4.286052 5.153762 6.529551 2.847922 4.927634 8.024050 2.459546 2.462774 4.926389 3.794547 3.798482 1.410197 1.412132 0.000000 4.668888 2.369359 3.311013 1.103396 2.169887 3.377034 2.168969 3.952210 3.485286 2.739961 4.135431 4.882580 4.554339 5.122649 2.700982 2.126433 5.087391 6.487408 6.301282 4.009847 6.962574 6.411778 7.549987 7.517111 0.000000 2.928540 4.157113 4.223457 2.172724 2.896549 3.114837 1.108497 2.771474 2.184755 4.105450 5.157900 5.273639 4.386676 6.431431 4.727122 3.446652 6.824415 7.570278 6.625513 6.044400 7.620348 8.204470 8.822011 9.097243 2.400604 0.000000 4.148036 3.170810 3.334718 2.194279 3.512052 3.962206 1.105312 3.500814 2.192317 4.729591 5.984078 6.252031 5.371666 7.225260 5.084907 2.656523 7.441008 8.476444 7.672970 6.451554 8.638233 8.819013 9.691806 9.840770 2.549480 1.774857 0.000000 2.033564 5.887842 4.242937 3.930583 3.379530 2.165577 3.476134 1.103667 2.172745 4.567306 4.848384 4.080004 2.704616 6.255182 5.853795 4.511775 7.234244 6.923788 5.065522 7.020649 6.379318 8.592541 8.335409 9.070985 4.925943 3.825154 4.332422 0.000000 3.415718 4.054010 2.497730 2.788552 3.218915 2.967651 2.175629 2.169288 1.105694 4.558667 5.447856 5.294704 4.187826 6.811110 5.392877 2.808517 7.377757 7.840755 6.579838 6.719969 7.705060 8.780298 9.164031 9.575555 3.821068 3.096853 2.548752 2.406203 0.000000 2.579504 5.170892 4.149175 3.521273 3.984769 3.481607 2.189636 2.154122 1.104171 5.420035 6.249595 5.925762 4.652271 7.669863 6.332950 4.098486 8.318603 8.640931 7.154798 7.688938 8.378234 9.739827 10.009806 10.496210 4.331261 2.547381 2.520354 2.568173 1.787496 0.000000 2.900941 6.859733 5.496139 4.732502 3.440318 2.164503 4.886829 2.664379 4.167014 3.936883 3.455146 2.174315 1.096501 4.659049 5.387418 5.566965 5.932206 4.932535 2.735227 6.197894 4.110852 7.131116 6.336733 7.299323 5.481966 4.929787 5.956306 2.513904 4.524644 4.773549 0.000000 6.155228 2.632903 3.736186 2.603587 2.774919 4.186451 4.100328 5.270799 5.119741 2.207166 3.472752 4.696261 4.946300 3.946739 1.094075 2.779650 3.450282 5.390568 5.954549 2.138093 6.231306 4.646091 6.197946 5.891741 2.105900 4.423127 4.496869 6.074551 5.186099 6.120489 6.025790 0.000000 5.251531 8.348302 7.160367 6.455172 4.943560 4.137601 7.004509 5.084630 6.525104 4.685220 3.477018 2.191765 2.726781 3.954645 5.940543 7.206326 5.396050 3.462245 1.096129 6.220520 2.156910 6.211755 4.662031 5.908444 6.998564 6.995025 8.089661 4.960618 6.793493 7.230280 2.499820 6.874621 0.000000 8.067330 4.809405 5.801981 4.983910 4.681935 5.923593 6.489611 7.269158 7.406422 3.468383 3.945758 5.388798 6.197100 3.465415 2.153550 5.081595 2.189923 4.678401 6.222477 1.096549 5.940738 2.735116 4.924922 4.138981 4.481543 6.692042 6.949438 7.974743 7.451180 8.442247 7.276773 2.460413 7.296443 0.000000 7.435156 9.275593 8.438740 7.744826 6.236582 5.916625 8.645119 7.166056 8.465709 5.407329 3.963918 3.463072 4.656310 3.475646 6.226291 8.380952 4.682490 2.193166 2.156807 5.938036 1.096274 4.928892 2.731950 4.138584 8.051925 8.633800 9.690104 7.195931 8.671923 9.307029 4.823679 7.304711 2.497037 6.859247 0.000000 0.991582 6.120491 5.496971 3.738454 3.342871 2.557668 3.052517 2.037840 2.833273 4.425311 4.819742 4.293890 3.182798 6.149794 5.566499 5.065451 6.998961 6.901647 5.332465 6.708994 6.515992 8.334832 8.252774 8.882640 4.211038 2.467392 4.000745 2.855306 3.852649 3.007474 3.265059 5.738509 5.381035 7.602731 7.368566 0.000000 9.509021 7.205470 7.807969 7.088627 6.376371 7.327475 8.570629 8.820586 9.289113 4.957800 4.670690 5.936677 7.127548 3.464046 4.119084 7.276250 2.178523 3.949658 6.210032 2.740684 5.397716 1.096212 3.442914 2.178505 6.715697 8.690791 9.188360 9.388203 9.351892 10.343952 8.086482 4.803055 7.289746 2.507773 6.008657 9.067886 0.000000 9.167598 9.572620 9.196965 8.507464 7.161572 7.314286 9.693423 8.757186 9.836339 5.948751 4.671531 4.933981 6.330750 3.462720 6.205799 8.996370 3.944846 2.176719 4.110132 5.388813 2.734455 3.441719 1.096335 2.178775 8.563526 9.707410 10.637002 8.970230 9.986505 10.794342 6.814926 7.276918 4.822913 6.005055 2.499012 8.936242 4.346750 0.000000 10.314616 9.235215 9.384922 8.706239 7.650326 8.237542 10.093023 9.762551 10.553776 6.241735 5.381410 6.221690 7.607816 3.943279 5.900633 9.023729 3.449653 3.451306 5.896782 4.680037 4.680181 2.173632 2.174553 1.095358 8.513364 10.149302 10.878350 10.158608 10.650709 11.586234 8.350820 6.811952 6.828612 4.840585 4.835062 9.950935 2.506415 2.504717 0.000000 7.044402 0.996439 2.390509 3.288967 4.351426 5.449837 4.153580 5.834707 4.920934 4.690592 6.007974 6.855252 6.590241 6.753388 4.198983 1.973265 6.410815 8.123107 8.206937 5.175009 8.745920 7.534972 9.010754 8.753435 3.357210 5.027977 3.851593 6.404931 4.440693 5.722668 7.478078 3.345089 8.930414 5.252334 9.811802 6.951552 7.589357 10.048171 9.637708 0.000000 C21H16O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,7,9,13,18,17,12,10,4,6,8,14,11,5,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:40OOO1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6;s7s8;s5;s10;s11;s6s12;s11;s10;s2s3s4;s14;s14;s12;s15s17;s18s19;s17;s18;s22s23;s4;s7;s7;s8;s9;s9;s13;s15;s19;s20;s21;s1;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4393188 0.1777485 0.1352965 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= 15576 NPrTT= 80752 LenC2= 13652 LenP2D= 44023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1033.87041709013 -1033.98637748373 -0.115960393600 -1034.05923745726 -0.072859973532 -1033.40999959393 0.649237863334 -1034.17355295984 -0.763553365908 -1034.22684122719 -0.053288267350 -1034.22970070096 -0.002859473775 -1034.22979736747 -0.000096666505 -1034.22986734138 -0.000069973915 -1034.22988476830 -0.000017426918 -1034.22999353423 -0.000108765933 -1034.22999314890 0.000000385330 -1034.22999394263 -0.000000793731 -1034.22999409554 -0.000000152902 -1034.22999415039 -0.000000054853 -1034.22999415152 -0.000000001137 -1034.22999415164 -0.000000000114 -1034.22999415166 -0.000000000017 -1034.22999415170 -0.000000000045 -1034.22999415 19 1.029142104914e+03 -6.311374492212e+03 2.297119682258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447734. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.53D+03 3.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 4.45D+02 3.34D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.53D+00 1.35D-01. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.27D-03 3.24D-03. 96 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.00D-07 3.93D-05. 13 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.16D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 8.91D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.577 22.848 260.574 -3.873 20.635 125.177 844.657 100.494 588.808 -5.979 78.461 234.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4924.700S Mon Oct 9 15:25:14 2017 -18.81969 -18.77514 -18.75670 -10.04493 -9.95363 -9.93674 -9.92773 -9.92415 -9.92190 -9.92175 -9.92146 -9.92090 -9.92086 -9.91917 -9.91542 -9.91274 -9.91234 -9.91184 -9.91124 -9.91121 -9.91116 -9.91068 -9.90786 -9.89441 -1.02412 -0.94456 -0.92173 -0.81860 -0.78913 -0.76349 -0.75386 -0.72525 -0.70530 -0.68772 -0.68219 -0.66593 -0.64372 -0.61321 -0.57960 -0.57452 -0.57041 -0.55733 -0.54431 -0.52096 -0.49080 -0.47354 -0.47120 -0.46514 -0.45382 -0.44426 -0.43430 -0.41932 -0.41481 -0.41104 -0.41069 -0.39391 -0.39113 -0.38333 -0.38218 -0.37139 -0.36503 -0.36164 -0.35500 -0.35045 -0.34800 -0.34269 -0.33338 -0.32445 -0.31539 -0.31100 -0.30866 -0.30755 -0.29468 -0.28489 -0.28204 -0.27224 -0.26473 -0.25283 -0.23807 -0.23376 -0.22325 -0.20997 -0.18439 -0.09105 -0.06656 -0.05841 -0.04270 -0.02262 -0.00066 0.02965 0.04861 0.05390 0.07775 0.09632 0.09864 0.10337 0.10513 0.10995 0.11115 0.11738 0.11989 0.12515 0.13010 0.13476 0.14172 0.15691 0.15779 0.16017 0.16622 0.16918 0.17389 0.18772 0.19038 0.19771 0.19792 0.20155 0.20704 0.21853 0.21995 0.22825 0.23002 0.23589 0.24569 0.25179 0.25219 0.25944 0.26344 0.27091 0.27728 0.28303 0.28792 0.29706 0.30474 0.30782 0.31144 0.32035 0.32519 0.32563 0.33191 0.33709 0.34070 0.34395 0.35090 0.35741 0.36543 0.36800 0.36981 0.37288 0.37777 0.38168 0.38891 0.39168 0.39443 0.39647 0.40332 0.40815 0.41817 0.42011 0.42754 0.43038 0.43845 0.44574 0.44973 0.45581 0.46361 0.47213 0.48207 0.48911 0.49812 0.49956 0.51023 0.51107 0.52595 0.53542 0.53723 0.55434 0.56231 0.57851 0.58445 0.58538 0.59886 0.60834 0.61784 0.62432 0.62936 0.63668 0.64910 0.65434 0.67094 0.67329 0.68677 0.69310 0.70353 0.71170 0.72839 0.75119 0.77486 0.78465 0.79150 0.82554 0.83424 0.83911 0.84588 0.85422 0.88440 0.88960 0.90432 0.91432 0.93832 0.94237 0.95506 0.96508 0.97300 0.98670 0.99670 1.00370 1.01077 1.02484 1.03730 1.04430 1.05333 1.06498 1.08223 1.09904 1.12738 1.14291 1.14863 1.15273 1.17751 1.18666 1.19721 1.21190 1.22913 1.23433 1.26187 1.27646 1.28822 1.31669 1.34234 1.37240 1.41638 1.42455 1.44948 1.45907 1.49446 1.63587 1.72043 1.74575 22.25493 22.43508 22.48417 22.51494 22.52218 22.56136 22.59983 22.60924 22.61488 22.64881 22.65477 22.67670 22.68762 22.69192 22.72494 22.76374 22.77024 22.77956 22.79844 22.80532 22.84425 41.45571 41.51397 41.54362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O 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 -0.439761 -0.422227 -0.214010 -0.311382 0.118714 0.253330 -0.496336 -0.240086 -0.472107 0.271078 0.016074 0.503617 -0.677958 -0.010049 -0.448986 0.163208 0.494719 0.477974 -0.499176 -0.529873 -0.483412 -0.469031 -0.464429 -0.244176 0.275219 0.215216 0.232655 0.246215 0.249166 0.236196 0.266626 0.260698 0.245967 0.236256 0.238594 0.331817 0.243972 0.242105 0.227919 0.375664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.107944 -0.046563 -0.214010 -0.036163 0.118714 0.253330 -0.048465 0.006129 0.013255 0.271078 0.016074 0.503617 -0.411332 -0.010049 -0.188288 0.163208 0.494719 0.477974 -0.253209 -0.293617 -0.244818 -0.225059 -0.222325 -0.016257 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