Gaussian 09 GINC-KIMIK2029 CBGUSER 000226153 EM64L-G09RevD.01 8-Dec-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 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31397.inp" -scrdir="/scratch/" chk=000226153.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 000226153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 4 32 13 35 13 5 6 10 8 19 20 9 21 22 8 9 11 23 24 25 26 27 12 13 28 29 30 31 14 15 16 33 17 34 18 36 18 37 38 1.4302 0.9786 1.3852 0.9932 1.205 1.5411 1.5401 1.58 1.5323 1.1073 1.1066 1.532 1.1061 1.11 1.5423 1.5411 1.5318 1.1172 1.1049 1.1085 1.1098 1.1048 1.5097 1.5109 1.1272 1.096 1.0955 1.0951 1.4045 1.4026 1.3971 1.0883 1.3971 1.0953 1.3987 1.0891 1.3981 1.0896 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 8 8 8 9 9 11 5 5 5 7 7 24 6 6 6 7 7 26 4 4 4 12 12 13 7 7 7 29 29 30 10 10 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 35 5 6 10 6 10 10 8 19 20 19 20 20 9 21 22 21 22 22 9 11 23 11 23 23 7 24 25 24 25 25 7 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 14 15 15 3 10 10 16 33 33 17 34 34 18 36 36 18 37 37 17 38 38 111.6752 112.6534 110.9304 104.3359 108.8929 112.5599 109.587 110.388 111.3552 110.4343 109.7322 109.5987 109.869 105.6969 111.6333 109.8562 109.3651 110.585 109.1991 106.0377 109.3637 110.6605 108.7472 110.7094 108.7765 108.5344 111.1672 109.838 109.5214 110.3051 109.5786 106.3092 111.5386 108.9796 109.7818 109.7404 110.3662 106.2867 112.3673 110.7258 106.354 111.0405 109.0672 107.0204 111.8086 111.3431 111.4557 107.2558 107.3792 107.3547 119.1239 121.288 119.5832 118.9503 108.4925 132.5436 120.0444 120.3524 119.6028 120.106 119.8537 120.0094 120.2473 119.8101 119.9423 120.2434 119.7014 120.0542 119.7727 120.0921 120.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 35 35 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 9 9 9 23 23 23 4 4 13 13 28 28 4 4 12 12 28 28 10 10 15 15 10 10 14 14 12 12 33 33 12 12 34 34 14 14 36 36 15 15 37 37 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 10 3 10 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 28 12 13 28 12 13 28 7 24 25 7 24 25 7 24 25 7 26 27 7 26 27 7 26 27 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 14 15 14 15 14 15 2 3 2 3 2 3 16 33 16 33 17 34 17 34 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 50.3139 171.7601 -70.367 -1.2458 179.9292 64.4644 -57.5424 -173.6696 -52.0202 -174.027 69.8458 -175.2664 62.7268 -53.4004 -68.9684 167.9815 51.9876 51.3921 -71.6581 172.348 174.19 51.1399 -64.854 69.1528 -55.6536 -171.5787 -52.3503 -177.1567 66.9182 -176.8688 58.3247 -57.6004 55.9421 178.3064 -65.2925 178.4314 -59.2043 57.1968 -65.8445 56.5198 172.9209 -54.7526 66.5621 -177.4065 67.8817 -170.8037 -54.7723 -175.8052 -54.4906 61.5408 -58.732 179.1745 62.4691 179.0518 56.9582 -59.7471 59.9254 -62.1682 -178.8735 58.1451 -62.7263 -179.5363 -179.6679 59.4607 -57.3494 -60.4941 178.6345 61.8244 60.8846 -179.1559 -59.31 -60.5408 59.4188 179.2646 -179.8605 -59.901 59.9448 100.6872 -78.5021 -134.6796 46.1311 -16.9832 163.8275 -90.2043 91.1912 144.2401 -34.3644 25.3061 -153.2984 -178.6618 1.5277 0.5415 -179.269 178.6952 -3.3273 -0.4904 177.4871 -0.1296 -179.9324 179.6823 -0.1204 0.0269 179.6566 -177.9475 1.6822 -0.3356 -179.9516 179.4669 -0.1491 0.3873 -179.9969 -179.2411 0.3747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10101 LenP2D= 33140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00344 0.00427 0.00454 0.00481 0.00558 0.00593 0.00973 0.01541 0.01783 0.01893 0.01971 0.02054 0.02082 0.02094 0.02113 0.02114 0.02116 0.02123 0.02430 0.03617 0.03718 0.03840 0.03889 0.04328 0.04450 0.04750 0.04823 0.04956 0.05383 0.05436 0.05445 0.05502 0.05534 0.05857 0.06102 0.06517 0.06977 0.08118 0.08164 0.08201 0.08212 0.08359 0.08902 0.08979 0.12101 0.13341 0.15077 0.15492 0.15591 0.15881 0.15999 0.15999 0.16000 0.16000 0.16002 0.16012 0.16017 0.16528 0.17951 0.19002 0.19442 0.21457 0.21997 0.22071 0.23503 0.24130 0.25045 0.26333 0.27000 0.27706 0.27929 0.28340 0.28416 0.28703 0.29246 0.30104 0.30874 0.31616 0.31910 0.32595 0.32643 0.32722 0.32777 0.32966 0.33001 0.33139 0.33152 0.33180 0.34132 0.34196 0.34250 0.34794 0.34861 0.34923 0.35000 0.35026 0.38702 0.41661 0.41979 0.45445 0.45669 0.45920 0.47105 0.48045 0.48957 0.51280 0.94570 RFO step: Lambda=-5.12351714D-07. 1 2 3 0.00196624 0.00000215 0.00000000 0.00000107 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.77893 1.87756 2.66135 1.88315 2.36148 2.93879 2.92036 3.02711 2.91963 2.09254 2.09695 2.91938 2.09323 2.08991 2.92657 2.92763 2.91536 2.10423 2.09383 2.09401 2.09237 2.09371 2.88969 2.87515 2.08589 2.09209 2.09050 2.09091 2.68187 2.68765 2.66883 2.07284 2.67214 2.06879 2.67264 2.07074 2.67088 2.07097 2.07061 1.89632 1.89916 1.92114 1.83567 1.93327 1.93091 1.90419 1.93816 1.95227 1.91309 1.89822 1.92551 1.90661 1.86591 1.95926 1.89599 1.89663 1.92359 1.90986 1.87647 1.90757 1.94706 1.88202 1.94763 1.88531 1.89200 1.95227 1.90917 1.90742 1.92329 1.89849 1.87134 1.96227 1.89869 1.90765 1.90040 1.92030 1.87222 1.96166 1.93242 1.84674 1.95632 1.90346 1.85662 1.93088 1.94310 1.94342 1.87995 1.88118 1.88270 2.08335 2.12676 2.07272 2.11483 1.92607 2.24222 2.10938 2.08483 2.08894 2.09924 2.08218 2.10055 2.09574 2.09124 2.09620 2.10356 2.08563 2.09396 2.08567 2.09788 2.09958 1.10435 -3.09843 -1.00304 -0.01223 3.11810 1.08615 -1.05532 -3.08964 -0.93514 -3.07660 1.17226 -3.07227 1.06945 -0.96487 -1.15354 2.99792 0.96132 0.92034 -1.21138 3.03520 3.03750 0.90578 -1.13082 0.93164 -1.27110 3.00739 -1.18577 2.89467 0.88998 2.96465 0.76191 -1.24278 0.98593 3.12182 -1.11748 3.12031 -1.02698 1.01690 -1.11659 1.01930 3.06319 -0.95964 1.14667 -3.09740 1.15631 -3.02057 -0.98145 -3.06689 -0.96058 1.07853 -0.98313 -3.11094 1.12547 3.13785 1.01004 -1.03674 1.06220 -1.06560 -3.11238 0.96995 -1.13538 3.10055 3.13181 1.02649 -1.02077 -1.07331 3.10456 1.05730 1.07365 -3.11970 -1.01794 -1.06576 1.02408 3.12584 -3.13984 -1.05000 1.05175 1.75421 -1.35844 -2.33921 0.83133 -0.28799 2.88254 -1.82514 1.30414 2.25232 -0.90158 0.17334 -2.98056 -3.10478 0.04452 0.00877 -3.12511 3.10359 -0.09058 -0.00923 3.07978 -0.00008 -3.13633 3.13378 -0.00246 0.00106 3.13411 -3.08740 0.04565 -0.00821 -3.13855 3.12802 -0.00232 0.00773 3.13806 -3.12528 0.00504 0.00008 0.00006 -0.00001 0.00006 0.00006 0.00001 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00007 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00007 0.00003 0.00002 -0.00007 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00011 -0.00007 0.00005 0.00016 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00015 -0.00005 -0.00009 0.00006 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00003 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-0.00023 0.00004 -0.00009 -0.00045 -0.00054 -0.00061 -0.00073 -0.00083 -0.00090 -0.00108 -0.00117 -0.00124 0.00001 -0.00015 -0.00021 0.00004 -0.00012 -0.00018 -0.00013 -0.00028 -0.00035 0.00023 0.00028 0.00025 0.00018 0.00023 0.00020 0.00033 0.00038 0.00035 -0.00054 -0.00059 -0.00049 -0.00026 -0.00031 -0.00020 -0.00037 -0.00042 -0.00031 0.00105 0.00226 0.00043 0.00165 0.00070 0.00191 0.00108 0.00180 0.00158 0.00230 0.00102 0.00174 0.00085 0.00121 -0.00031 0.00005 -0.00123 -0.00202 -0.00003 -0.00082 0.00054 0.00043 0.00017 0.00007 0.00014 0.00047 0.00092 0.00125 -0.00042 -0.00062 -0.00031 -0.00051 0.00008 0.00029 -0.00025 -0.00004 0.00025 0.00017 -0.00003 0.00013 0.00005 0.00013 0.00004 -0.00028 0.00003 -0.00006 0.00000 0.00001 0.00002 -0.00010 -0.00012 -0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00028 0.00011 0.00010 -0.00002 -0.00005 -0.00006 0.00004 -0.00017 -0.00013 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00012 -0.00002 -0.00004 -0.00011 -0.00061 0.00024 0.00040 -0.00053 -0.00013 0.00003 0.00000 0.00010 0.00022 -0.00021 -0.00036 0.00017 0.00007 0.00002 -0.00032 0.00067 0.00007 -0.00016 -0.00029 -0.00036 0.00004 0.00010 0.00008 0.00004 0.00010 0.00032 -0.00022 -0.00023 0.00016 -0.00014 0.00010 0.00011 -0.00004 -0.00018 -0.00013 0.00018 0.00007 -0.00033 -0.00043 0.00004 0.00065 0.00022 -0.00017 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00044 0.00066 -0.00025 -0.00033 0.00032 0.00001 0.00024 -0.00011 -0.00013 0.00005 0.00020 -0.00029 -0.00004 -0.00004 0.00009 0.00016 -0.00018 0.00002 -0.00016 0.00006 0.00010 0.00005 0.00025 0.00020 0.00013 0.00032 0.00103 0.00126 0.00117 0.00047 0.00070 0.00062 0.00054 0.00077 0.00069 -0.00057 -0.00045 -0.00030 -0.00012 0.00000 0.00016 -0.00017 -0.00005 0.00010 -0.00188 -0.00216 -0.00177 -0.00187 -0.00214 -0.00176 -0.00172 -0.00199 -0.00161 -0.00021 0.00005 -0.00009 -0.00011 0.00016 0.00002 -0.00013 0.00013 -0.00001 -0.00044 -0.00056 -0.00061 -0.00078 -0.00091 -0.00096 -0.00119 -0.00132 -0.00137 0.00004 -0.00001 -0.00013 0.00016 0.00011 -0.00001 -0.00005 -0.00010 -0.00022 0.00024 0.00032 0.00021 0.00010 0.00017 0.00007 0.00030 0.00037 0.00027 -0.00047 -0.00053 -0.00042 -0.00010 -0.00016 -0.00004 -0.00026 -0.00032 -0.00021 0.00163 0.00317 0.00131 0.00284 0.00163 0.00317 0.00108 0.00128 0.00135 0.00155 0.00082 0.00103 0.00108 0.00144 -0.00039 -0.00003 -0.00153 -0.00244 0.00000 -0.00090 0.00063 0.00050 0.00027 0.00014 0.00014 0.00052 0.00104 0.00142 -0.00048 -0.00072 -0.00035 -0.00058 0.00010 0.00033 -0.00028 -0.00005 2.77918 1.87773 2.66132 1.88328 2.36154 2.93892 2.92040 3.02683 2.91966 2.09248 2.09695 2.91939 2.09325 2.08980 2.92645 2.92758 2.91531 2.10425 2.09382 2.09401 2.09233 2.09374 2.88941 2.87526 2.08600 2.09207 2.09045 2.09085 2.68191 2.68747 2.66871 2.07285 2.67213 2.06878 2.67260 2.07070 2.67076 2.07095 2.07057 1.89621 1.89855 1.92138 1.83607 1.93273 1.93077 1.90422 1.93816 1.95238 1.91332 1.89801 1.92514 1.90678 1.86597 1.95928 1.89566 1.89731 1.92366 1.90970 1.87618 1.90721 1.94710 1.88211 1.94772 1.88535 1.89210 1.95260 1.90895 1.90719 1.92344 1.89835 1.87144 1.96237 1.89865 1.90747 1.90027 1.92049 1.87228 1.96133 1.93199 1.84678 1.95698 1.90368 1.85646 1.93082 1.94308 1.94341 1.87995 1.88118 1.88280 2.08291 2.12742 2.07246 2.11451 1.92638 2.24223 2.10962 2.08472 2.08882 2.09929 2.08238 2.10026 2.09570 2.09120 2.09628 2.10373 2.08545 2.09398 2.08551 2.09795 2.09968 1.10439 -3.09818 -1.00284 -0.01210 3.11842 1.08718 -1.05405 -3.08846 -0.93467 -3.07590 1.17288 -3.07173 1.07023 -0.96418 -1.15411 2.99747 0.96103 0.92022 -1.21138 3.03536 3.03733 0.90573 -1.13072 0.92976 -1.27326 3.00562 -1.18764 2.89254 0.88823 2.96293 0.75992 -1.24439 0.98572 3.12187 -1.11757 3.12020 -1.02683 1.01692 -1.11672 1.01943 3.06318 -0.96007 1.14610 -3.09801 1.15553 -3.02148 -0.98241 -3.06808 -0.96190 1.07717 -0.98309 -3.11094 1.12534 3.13801 1.01016 -1.03675 1.06216 -1.06570 -3.11261 0.97019 -1.13506 3.10076 3.13191 1.02667 -1.02070 -1.07301 3.10493 1.05757 1.07318 -3.12023 -1.01836 -1.06585 1.02392 3.12580 -3.14010 -1.05033 1.05155 1.75584 -1.35527 -2.33790 0.83417 -0.28636 2.88571 -1.82407 1.30542 2.25368 -0.90002 0.17417 -2.97954 -3.10369 0.04597 0.00838 -3.12514 3.10206 -0.09302 -0.00923 3.07888 0.00055 -3.13583 3.13406 -0.00232 0.00120 3.13464 -3.08636 0.04708 -0.00869 -3.13926 3.12767 -0.00290 0.00783 3.13839 -3.12557 0.00499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000031 0.008025 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.894494e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 4 32 13 35 13 5 6 10 8 19 20 9 21 22 8 9 11 23 24 25 26 27 12 13 28 29 30 31 14 15 16 33 17 34 18 36 18 37 38 1.4705 0.9936 1.4083 0.9965 1.2496 1.5551 1.5454 1.6019 1.545 1.1073 1.1097 1.5449 1.1077 1.1059 1.5487 1.5492 1.5427 1.1135 1.108 1.1081 1.1072 1.1079 1.5292 1.5215 1.1038 1.1071 1.1062 1.1065 1.4192 1.4222 1.4123 1.0969 1.414 1.0948 1.4143 1.0958 1.4134 1.0959 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 13 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 8 8 8 9 9 11 5 5 5 7 7 24 6 6 6 7 7 26 4 4 4 12 12 13 7 7 7 29 29 30 10 10 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 35 5 6 10 6 10 10 8 19 20 19 20 20 9 21 22 21 22 22 9 11 23 11 23 23 7 24 25 24 25 25 7 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 14 15 15 3 10 10 16 33 33 17 34 34 18 36 36 18 37 37 17 38 38 108.6514 108.8138 110.0733 105.176 110.7679 110.6328 109.1023 111.0485 111.8571 109.6121 108.7598 110.3234 109.2405 106.9086 112.2571 108.632 108.6691 110.2136 109.427 107.514 109.2956 111.5582 107.8316 111.5912 108.0202 108.4038 111.8571 109.3874 109.287 110.1962 108.7756 107.2197 112.4296 108.7869 109.3005 108.885 110.0252 107.2702 112.3951 110.7196 105.8103 112.089 109.0601 106.3765 110.6315 111.3317 111.3496 107.7133 107.7837 107.8709 119.3673 121.8546 118.7578 121.1711 110.3555 128.4697 120.8588 119.4521 119.6877 120.2778 119.3004 120.3528 120.0769 119.8193 120.1031 120.5252 119.4977 119.9753 119.4999 120.1999 120.297 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 35 35 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 9 9 9 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 8 9 9 9 23 23 23 4 4 13 13 28 28 4 4 12 12 28 28 10 10 15 15 10 10 14 14 12 12 33 33 12 12 34 34 14 14 36 36 15 15 37 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 10 3 10 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 28 12 13 28 12 13 28 7 24 25 7 24 25 7 24 25 7 26 27 7 26 27 7 26 27 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 14 15 14 15 14 15 2 3 2 3 2 3 16 33 16 33 17 34 17 34 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 63.2743 -177.5268 -57.47 -0.7005 178.6541 62.2318 -60.4652 -177.0231 -53.5795 -176.2765 67.1656 -176.028 61.2751 -55.2829 -66.0929 171.7684 55.0799 52.7315 -69.4071 173.9044 174.0362 51.8976 -64.791 53.3791 -72.8288 172.3109 -67.9396 165.8526 50.9923 169.862 43.6542 -71.2061 56.4894 178.8669 -64.0269 178.7806 -58.8419 58.2643 -63.9759 58.4017 175.5079 -54.9832 65.6992 -177.468 66.252 -173.0656 -56.2329 -175.7197 -55.0373 61.7955 -56.3292 -178.2436 64.4846 179.7856 57.8712 -59.4006 60.8597 -61.0547 -178.3265 55.5738 -65.0522 177.6486 179.4396 58.8136 -58.4855 -61.496 177.878 60.5789 61.5157 -178.7455 -58.3236 -61.0634 58.6754 179.0973 -179.8997 -60.1608 60.2611 100.5088 -77.8328 -134.0266 47.6317 -16.5008 165.1575 -104.573 74.7216 129.0487 -51.6566 9.9318 -170.7735 -177.8905 2.5511 0.5027 -179.0556 177.8224 -5.1899 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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 = 0.0001|-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 = 0.0001|-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 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 0 228.1586999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13226 0.85948 0.93777 0.92112 1.23211 1.22891 1.01024 0.43529 0.42614 0.26284 1.13232 0.85940 0.94968 0.88356 1.24479 1.01403 1.20523 0.48270 0.22284 0.43351 1.13244 0.85921 0.97432 0.82880 1.05070 1.26264 1.10194 0.31711 0.38005 0.28049 1.17449 0.81387 0.74495 0.48646 0.87784 0.91108 0.71257 0.01065 0.04238 -0.11638 1.17425 0.81409 0.72049 0.65300 0.90012 0.86711 0.91188 0.11392 0.12055 0.26418 1.17425 0.81410 0.72246 0.63804 0.86002 0.90329 0.91565 0.04588 0.17209 0.23447 1.17433 0.81418 0.72499 0.52637 0.86172 0.86268 0.89076 -0.01022 0.01418 0.11880 1.17428 0.81415 0.72115 0.63965 0.85686 0.89973 0.90868 0.04992 0.17949 0.18721 1.17427 0.81416 0.72074 0.64387 0.87805 0.87280 0.91679 0.12031 0.10678 0.19918 1.17423 0.81385 0.71692 0.71022 0.88793 0.85272 0.92494 0.05408 0.04929 0.22705 1.17423 0.81427 0.72588 0.70115 0.88809 0.91723 0.91615 0.16921 0.22883 0.22915 1.17434 0.81385 0.74950 0.40618 0.84938 0.85192 0.90546 -0.02976 0.02070 -0.20970 1.17459 0.81376 0.80624 0.24628 0.75631 0.91066 0.79189 0.15647 0.12348 0.08589 1.17436 0.81399 0.75306 0.53456 0.86389 0.85418 0.91350 0.16656 0.14743 0.22870 1.17434 0.81396 0.75080 0.54928 0.85517 0.87375 0.90668 0.13470 0.17553 0.18064 1.17438 0.81410 0.75480 0.51600 0.85366 0.85999 0.90895 0.10644 0.18814 0.06506 1.17438 0.81407 0.75426 0.52785 0.85733 0.84932 0.91610 0.13409 0.08542 0.14836 1.17439 0.81413 0.75503 0.52731 0.86586 0.85920 0.89660 0.18639 0.15525 0.01035 0.51383 0.24950 0.51431 0.27967 0.51431 0.26672 0.51228 0.25755 0.51469 0.29363 0.51579 0.28669 0.51174 0.28177 0.51011 0.26612 0.51620 0.28794 0.50212 0.23449 0.51461 0.26861 0.51560 0.26712 0.51595 0.26905 0.49065 0.15977 0.52083 0.23541 0.51016 0.19005 0.47343 0.15527 0.51947 0.25017 0.51910 0.24792 0.51929 0.24740 0.3090 -1.6710 1.5635 2.3092 -108.1967 -102.4017 -105.6929 6.1495 2.1465 3.7403 -2.7663 3.0287 -0.2625 6.1495 2.1465 3.7403 -43.4262 55.0395 -7.7241 -13.9008 -18.9498 -6.3250 -22.6370 -8.7875 21.4799 -3.1155 -4446.7850 -1394.7611 -532.5627 110.1204 42.3372 0.4231 35.6701 -9.0270 -35.0516 -978.9953 -805.7404 -376.6418 0.8114 -42.6017 0.6858 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295937 0.000000 3.281985 2.316640 0.000000 1.470545 3.410311 3.262085 0.000000 2.480079 4.563786 4.726333 1.555140 0.000000 2.395948 3.272009 3.555880 1.545387 2.549591 0.000000 3.598953 5.663641 5.991629 3.025119 2.562614 2.571601 0.000000 3.010309 5.741559 5.800485 2.567974 1.545000 2.973279 1.548674 0.000000 2.956611 4.785817 4.910990 2.565811 2.969301 1.544872 1.549234 2.526688 0.000000 2.529634 2.406011 2.498408 1.601877 2.571954 2.594694 4.471168 3.965430 3.981551 0.000000 4.733699 7.125889 7.333084 4.457163 3.933173 3.939310 1.542744 2.556221 2.557184 5.969262 0.000000 2.981972 3.577373 3.082882 2.602079 3.138807 3.949499 5.467327 4.575630 5.165508 1.529156 6.890872 0.000000 3.137586 1.408324 1.249643 2.570096 3.906120 2.898173 5.300906 5.115103 4.403837 1.521463 6.749920 2.530406 0.000000 4.100723 4.461878 4.414346 3.525781 3.473729 4.897482 6.000168 4.941715 6.021066 2.545767 7.405258 1.419187 3.710202 0.000000 3.085655 4.325943 3.011036 3.354278 4.089914 4.667067 6.253317 5.321783 5.783428 2.580055 7.563736 1.422241 3.047103 2.445204 0.000000 5.025409 5.724752 5.382537 4.733901 4.580430 6.187904 7.139599 5.919697 7.228681 3.853198 8.455572 2.462669 4.889762 1.412284 2.828063 0.000000 4.236431 5.618659 4.306672 4.605794 5.061208 6.006350 7.352422 6.238562 7.031321 3.873601 8.593735 2.459722 4.406726 2.818087 1.414037 2.442641 0.000000 5.083796 6.220266 5.344190 5.181118 5.271627 6.663076 7.749052 6.505370 7.674650 4.377380 9.002334 2.849016 5.177068 2.448841 2.455061 1.414299 1.413371 0.000000 2.736373 5.085136 4.999499 2.191037 1.107327 3.506877 3.522702 2.191254 3.973215 2.805203 4.741568 2.784191 4.265126 2.854091 3.641503 3.734505 4.362538 4.405801 0.000000 3.427961 4.406805 5.091777 2.181687 1.109658 2.837423 2.833463 2.179057 3.382962 2.742049 4.249341 3.454045 4.068040 3.521202 4.652180 4.729777 5.620202 5.658078 1.781086 0.000000 3.358948 2.928390 3.934606 2.170022 2.852095 1.107687 2.876835 3.420889 2.190008 2.742958 4.290399 4.220384 3.023321 4.978918 5.171000 6.355716 6.506349 7.017333 3.855061 2.692261 0.000000 2.574478 2.971780 2.919474 2.169209 3.498307 1.105930 3.519431 3.955687 2.178586 2.850041 4.730447 4.188754 2.570095 5.337645 4.668149 6.590068 6.060220 6.900126 4.331718 3.849455 1.785320 0.000000 4.294213 5.513024 6.265900 3.371848 2.788360 2.807711 1.113509 2.166662 2.169643 4.562291 2.169023 5.659940 5.403162 6.043083 6.641100 7.258509 7.762149 8.038187 3.800467 2.601549 2.662827 3.823325 0.000000 4.012191 6.583393 6.778222 3.521520 2.179730 3.985747 2.193371 1.108005 3.496842 4.747984 2.791671 5.200082 6.020101 5.290382 6.015973 6.150634 6.782615 6.845473 2.515080 2.496797 4.262722 5.013784 2.510141 0.000000 2.697364 6.205161 5.845928 2.838113 2.178503 3.361323 2.175080 1.108102 2.785732 4.315120 2.781850 4.741083 5.375713 5.244994 5.200868 6.074668 6.034825 6.431862 2.509867 3.091866 4.075607 4.149957 3.081150 1.783958 0.000000 2.646243 5.315965 4.948819 2.845098 3.373684 2.171255 2.176354 2.792052 1.107234 4.338670 2.779583 5.334913 4.694005 6.303975 5.692918 7.393486 6.879426 7.648269 4.197438 4.057881 3.091939 2.466433 3.083467 3.805005 2.592734 0.000000 3.943834 5.093020 5.431906 3.515582 3.974590 2.178447 2.191624 3.495153 1.107943 4.766300 2.794988 6.074245 4.953112 6.950470 6.708472 8.210932 8.006826 8.682540 5.021998 4.208970 2.495428 2.518683 2.507769 4.351319 3.801284 1.783787 0.000000 3.433499 2.346164 3.307083 2.178963 2.671751 2.874228 4.518224 4.112110 4.240664 1.103807 6.058900 2.158496 2.116660 2.613241 3.457624 4.020524 4.611833 4.842424 3.000269 2.373627 2.592170 3.323835 4.339685 4.740245 4.709626 4.832183 4.924520 0.000000 4.569396 7.519760 7.387232 4.645582 4.257558 4.254996 2.193014 2.825608 2.822931 6.233775 1.107086 7.034123 6.969342 7.646465 7.511186 8.602828 8.481987 8.987220 4.936289 4.813284 4.841294 4.904080 3.097991 3.162769 2.595526 2.589525 3.163982 6.505082 0.000000 5.427843 7.371071 7.724471 5.089698 4.756129 4.259400 2.201245 3.524964 2.814249 6.547777 1.106244 7.621165 7.153465 8.201184 8.316968 9.329035 9.430331 9.895362 5.664159 4.951600 4.486840 4.929544 2.523803 3.807320 3.803163 3.132724 2.596749 6.584712 1.787362 0.000000 5.446017 7.839037 8.147534 5.089106 4.250068 4.764949 2.201634 2.810865 3.526224 6.539814 1.106460 7.347879 7.479802 7.672457 8.093451 8.649978 9.024229 9.281177 4.928941 4.447851 5.002548 5.657251 2.524837 2.590244 3.134227 3.801083 3.810868 6.526594 1.788338 1.788649 0.000000 0.993560 4.735515 3.548475 2.020939 2.678603 3.274884 4.273057 3.360781 3.862848 2.676805 5.376544 2.575462 3.461240 3.600913 2.445992 4.313252 3.406456 4.235041 2.512935 3.661771 4.132986 3.488766 4.947620 4.203924 2.957795 3.540410 4.891826 3.621588 5.167075 6.177186 5.962847 0.000000 4.554725 4.433912 4.914732 3.656397 3.341061 4.862852 5.778598 4.814977 5.960388 2.735079 7.203633 2.179019 3.983501 1.096898 3.439856 2.175366 3.914936 3.440499 2.875937 3.047691 4.724102 5.444765 5.629251 5.038956 5.334869 6.419069 6.824335 2.349081 7.595454 7.955342 7.385528 4.226024 0.000000 2.819074 4.166609 2.351283 3.373515 4.430197 4.453475 6.260992 5.515351 5.546635 2.788195 7.518299 2.178353 2.793492 3.435713 1.094756 3.921827 2.182315 3.446959 4.189271 5.084353 5.082410 4.218891 6.739160 6.349912 5.290934 5.333735 6.396272 3.818107 7.383345 8.191285 8.173623 2.369904 4.342401 0.000000 4.893934 0.996522 2.379873 4.195642 5.461758 3.888014 6.375546 6.562683 5.335471 3.273780 7.775977 4.344281 1.970184 5.305966 4.877239 6.494782 6.149231 6.863577 5.996883 5.361446 3.608538 3.337477 6.261804 7.456031 6.959406 5.791094 5.510975 3.334212 8.125433 7.934070 8.560280 5.368463 5.354883 4.548421 0.000000 5.971987 6.514425 6.398342 5.569810 5.189532 6.997108 7.738161 6.478463 7.989588 4.720959 9.019908 3.451711 5.815805 2.175868 3.923809 1.095788 3.437874 2.180733 4.304459 5.190096 7.066714 7.488548 7.765167 6.541964 6.712842 8.221833 8.965748 4.695422 9.228787 9.912849 9.097693 5.274379 2.500448 5.017381 7.315382 0.000000 4.762872 6.348577 4.732654 5.377281 5.933270 6.711707 8.087420 6.993042 7.672170 4.751787 9.251974 3.448804 5.083529 3.913939 2.174070 3.437258 1.095908 2.178623 5.253317 6.584699 7.308295 6.646566 8.590496 7.574739 6.651239 7.387900 8.633351 5.580358 9.030358 10.084565 9.725667 3.922039 5.010758 2.507246 6.763660 4.346106 0.000000 6.057918 7.277556 6.340681 6.236577 6.247041 7.733225 8.717224 7.408671 8.696533 5.473040 9.914659 3.944735 6.242105 3.442583 3.448074 2.181714 2.181919 1.095721 5.313401 6.638695 8.103037 7.968811 9.026828 7.670171 7.278820 8.624856 9.722538 5.915836 9.856941 10.843936 10.142032 5.159065 4.345866 4.352832 7.891548 2.515069 2.513694 0.000000 0.6453810 0.2777817 0.2267766 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 11026 NPrTT= 55716 LenC2= 10064 LenP2D= 32934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.796617559833 -807.842135705059 -0.045518145226 -808.114481427016 -0.272345721957 -808.079121017498 0.035360409518 -808.215259362234 -0.136138344736 -808.222855342817 -0.007595980583 -808.223264974678 -0.000409631862 -808.223370540011 -0.000105565332 -808.223376030172 -0.000005490161 -808.223427183015 -0.000051152843 -808.223427830327 -0.000000647312 -808.223427751220 0.000000079107 -808.223427936556 -0.000000185335 -808.223427950299 -0.000000013743 -808.223427951601 -0.000000001301 -808.223427951793 -0.000000000192 -808.223427951825 -0.000000000032 -808.223427951834 -0.000000000009 -808.223427952 18 8.049426279122e+02 -4.660026438754e+03 1.659476418428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21585394e-01 -6.57407516e-01 6.15135475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 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 0.008259793 0.008335181 -0.023988228 0.013781211 0.009444824 0.025158247 -0.037193996 0.017159835 -0.057960826 -0.003091347 0.003823919 0.014967170 -0.001198490 -0.005295962 0.001493372 0.001959467 0.007025724 0.001838506 0.004013076 -0.001519780 -0.003602212 0.001902800 -0.001841284 0.000944274 0.001868199 0.000888517 -0.001323663 -0.001788366 -0.004485678 0.016006343 0.002237243 -0.000774797 0.003097070 0.006613897 0.005803075 0.006313805 0.028431363 -0.010465527 0.044690352 -0.000011498 -0.000998959 0.003060161 0.003472897 0.006157008 -0.012312476 -0.002872333 -0.007484546 0.007903826 -0.004849895 -0.000598120 -0.008839736 -0.008315598 -0.006429421 -0.003104230 -0.001122489 0.001826434 -0.000493674 0.000954880 0.000931223 0.001487563 -0.000376618 -0.001581240 0.000554111 -0.001135689 -0.004134743 0.000817985 -0.001128255 0.000270270 -0.002779751 0.000069643 -0.001769089 0.001359866 0.001260267 0.001475320 -0.000024101 -0.000411374 -0.002014864 0.001268817 0.001322211 0.000946469 0.001812340 -0.001640632 0.001579633 -0.013573308 -0.001499278 0.000954461 -0.007067462 0.005390111 0.004205144 0.002643706 0.001099441 -0.007329868 0.002136459 -0.007798993 -0.007544501 -0.002860300 0.002998906 0.000664268 0.004728853 -0.001290457 -0.000152552 0.001423539 -0.002346925 -0.000939419 -0.004247503 -0.001551152 -0.003182245 0.003100949 -0.002032856 0.000155927 -0.003722487 -0.003979164 -0.003104635 -0.000907357 0.057960826 0.010087661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.235249409524 -808.235298813539 -0.000049404015 -808.235296942814 0.000001870725 -808.235299624560 -0.000002681745 -808.235299671800 -0.000000047241 -808.235299718937 -0.000000047137 -808.235299720550 -0.000000001613 -808.235299720689 -0.000000000139 -808.235299720742 -0.000000000053 -808.235299721 9 8.041556333817e+02 -4.623105847865e+03 1.641447570227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 -18.811060 -18.767629 -18.755407 -10.038172 -9.968070 -9.930037 -9.926882 -9.913893 -9.913471 -9.912622 -9.911877 -9.906697 -9.895097 -9.894122 -9.889518 -9.885699 -9.881425 -9.876055 -1.016612 -0.936746 -0.928517 -0.787494 -0.754305 -0.728324 -0.683433 -0.680365 -0.670011 -0.652052 -0.598780 -0.569698 -0.554426 -0.548390 -0.530635 -0.512735 -0.494299 -0.464783 -0.454243 -0.435703 -0.426510 -0.422745 -0.409463 -0.397422 -0.393833 -0.386008 -0.379683 -0.373112 -0.369966 -0.362693 -0.352015 -0.343469 -0.338572 -0.333386 -0.321379 -0.315348 -0.312054 -0.305525 -0.302871 -0.299169 -0.283359 -0.276226 -0.267683 -0.262834 -0.252815 -0.234479 -0.233238 -0.231132 -0.213926 -0.059335 -0.046337 -0.040559 0.038277 0.054576 0.081102 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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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85940 0.94305 0.93524 1.17912 1.24346 1.01614 0.39269 0.43131 0.31112 1.13239 0.85933 0.95532 0.89453 1.25565 1.02425 1.15841 0.50561 0.24154 0.39375 1.13254 0.85914 0.97714 0.85294 1.02283 1.25297 1.10074 0.35715 0.38462 0.27902 1.17456 0.81387 0.74216 0.51823 0.86443 0.90368 0.70265 0.01567 0.04879 -0.08832 1.17428 0.81411 0.72119 0.64933 0.89442 0.87006 0.90023 0.12400 0.14320 0.22305 1.17425 0.81410 0.72132 0.66114 0.86149 0.89371 0.91979 0.05089 0.16311 0.22512 1.17435 0.81419 0.72477 0.53224 0.85713 0.85768 0.89254 -0.00543 0.01671 0.12405 1.17429 0.81417 0.72150 0.64187 0.85081 0.89027 0.91615 0.05097 0.16337 0.18993 1.17429 0.81417 0.72085 0.64819 0.87028 0.87572 0.91377 0.11474 0.11541 0.19284 1.17425 0.81388 0.71743 0.70980 0.87505 0.84478 0.93639 0.06533 0.02556 0.18806 1.17426 0.81429 0.72439 0.71000 0.88247 0.91061 0.90955 0.16962 0.22520 0.22404 1.17439 0.81391 0.74902 0.42506 0.84410 0.84423 0.89293 -0.01628 0.03142 -0.18202 1.17469 0.81373 0.80562 0.29673 0.71707 0.90518 0.79187 0.18398 0.13107 0.06021 1.17440 0.81402 0.75291 0.55302 0.86028 0.84625 0.90439 0.15886 0.15192 0.21889 1.17438 0.81399 0.75024 0.57212 0.85109 0.87239 0.89335 0.12243 0.20429 0.17412 1.17442 0.81413 0.75496 0.52756 0.85120 0.85534 0.89754 0.10474 0.19094 0.06155 1.17442 0.81411 0.75474 0.53520 0.85210 0.84345 0.90730 0.11963 0.08251 0.15512 1.17442 0.81416 0.75538 0.53861 0.86473 0.85150 0.88554 0.18273 0.14652 0.02521 0.51471 0.24942 0.51295 0.29356 0.51337 0.26673 0.51403 0.25622 0.51631 0.29647 0.51448 0.29356 0.51093 0.28033 0.51076 0.26466 0.51477 0.29365 0.51117 0.22906 0.51013 0.27750 0.51109 0.27601 0.51115 0.27789 0.48372 0.16747 0.51652 0.24783 0.50876 0.17379 0.47341 0.15207 0.51591 0.25612 0.51563 0.25402 0.51562 0.25319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.443873 -0.420783 -0.219095 0.304291 -0.513867 -0.484948 0.011774 -0.413330 -0.440258 -0.350534 -0.744437 0.423248 0.119862 -0.434929 -0.428392 -0.232373 -0.238583 -0.238803 0.235873 0.193494 0.219903 0.229746 0.187218 0.191966 0.208734 0.224578 0.191580 0.259771 0.212370 0.212898 0.210962 0.348809 0.235642 0.317444 0.374527 0.227972 0.230351 0.231191 0.00000 -7.32557836e-02 -6.25428934e-01 8.01558619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1862 -1.5897 2.0374 2.5909 -104.8773 -102.5103 -108.0156 6.1843 3.4551 3.9400 0.2571 2.6241 -2.8812 6.1843 3.4551 3.9400 -49.8237 51.3220 -8.2946 -17.4791 -16.1431 -10.9010 -24.1804 -6.7550 25.8522 -2.5296 -4615.5189 -1387.5592 -602.0636 122.0328 49.9296 -4.7464 40.4842 -8.5780 -61.0984 -987.6364 -843.6881 -366.7365 -14.2879 -44.5962 1.3536 0 -808.2352997 9.653E-9 4.343E-5 0.1911396,1.9509578,-2.1420974,4.5978969,2.568764,2.9292813 C01 [X(C15H20O3)] -0.0732558 -0.6254289 0.8015586 @ -0.000048487 0.000073362 -0.000072570 0.000016260 -0.000043033 0.000037914 -0.000011168 0.000071443 -0.000010285 0.000027755 0.000026053 0.000134230 -0.000027046 -0.000029779 0.000013171 -0.000045097 0.000004883 -0.000047501 0.000043630 -0.000024537 -0.000039811 0.000038091 0.000036284 -0.000007592 -0.000009985 -0.000004643 -0.000007926 -0.000107124 -0.000127722 -0.000067500 0.000020615 0.000010312 0.000002193 0.000058655 0.000162082 -0.000102082 0.000077375 -0.000057717 0.000123593 -0.000019002 -0.000075226 -0.000039827 0.000064370 -0.000107488 0.000036944 0.000038593 -0.000016354 0.000018727 -0.000020191 -0.000026925 0.000073142 -0.000023838 0.000010414 -0.000027904 0.000030642 -0.000021789 -0.000013766 -0.000003329 0.000014262 -0.000010419 -0.000032480 0.000001762 0.000010013 0.000041938 0.000025584 0.000043026 0.000007923 0.000005927 -0.000010152 -0.000017904 0.000005513 -0.000012767 -0.000005044 0.000026793 -0.000015064 -0.000013155 0.000006041 0.000009503 -0.000018077 0.000037922 0.000000121 0.000029045 -0.000020701 0.000032065 -0.000003927 0.000026105 -0.000009596 -0.000015684 0.000015156 -0.000022310 -0.000002301 0.000031242 -0.000032752 -0.000058471 -0.000022768 0.000006660 0.000005641 -0.000017841 0.000007385 -0.000042937 -0.000002189 0.000018788 -0.000029528 0.000037391 -0.000019216 0.000009648 -0.000001703 0.000003690 0.000018019 -0.000006394 0.000000181 0.000026574 -0.000021723 -0.000002307 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226153 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6717.inp" -scrdir="/scratch/" chk=000226153-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 000226153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000099 0.069214 0.022180 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.381526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.2673320771 220 512 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295937 0.000000 3.281985 2.316640 0.000000 1.470546 3.410311 3.262085 0.000000 2.480079 4.563786 4.726333 1.555140 0.000000 2.395947 3.272009 3.555879 1.545387 2.549592 0.000000 3.598953 5.663641 5.991628 3.025119 2.562614 2.571601 0.000000 3.010308 5.741559 5.800485 2.567974 1.545000 2.973279 1.548675 0.000000 2.956612 4.785817 4.910990 2.565811 2.969301 1.544872 1.549234 2.526689 0.000000 2.529634 2.406011 2.498407 1.601877 2.571955 2.594695 4.471168 3.965430 3.981552 0.000000 4.733699 7.125890 7.333084 4.457163 3.933173 3.939311 1.542744 2.556221 2.557184 5.969263 0.000000 2.981973 3.577374 3.082882 2.602080 3.138808 3.949499 5.467328 4.575630 5.165509 1.529156 6.890873 0.000000 3.137586 1.408324 1.249643 2.570097 3.906121 2.898172 5.300907 5.115103 4.403837 1.521464 6.749921 2.530406 0.000000 4.100723 4.461878 4.414346 3.525781 3.473729 4.897481 6.000167 4.941714 6.021066 2.545766 7.405258 1.419186 3.710203 0.000000 3.085656 4.325943 3.011036 3.354279 4.089914 4.667067 6.253317 5.321782 5.783428 2.580054 7.563736 1.422241 3.047103 2.445204 0.000000 5.025409 5.724752 5.382536 4.733902 4.580431 6.187904 7.139599 5.919696 7.228682 3.853197 8.455572 2.462669 4.889763 1.412285 2.828063 0.000000 4.236432 5.618659 4.306672 4.605794 5.061209 6.006350 7.352422 6.238561 7.031322 3.873600 8.593736 2.459722 4.406727 2.818087 1.414037 2.442641 0.000000 5.083796 6.220267 5.344190 5.181118 5.271626 6.663075 7.749052 6.505369 7.674650 4.377379 9.002334 2.849016 5.177068 2.448841 2.455061 1.414299 1.413371 0.000000 2.736372 5.085136 4.999499 2.191037 1.107327 3.506877 3.522702 2.191254 3.973216 2.805203 4.741568 2.784191 4.265127 2.854091 3.641503 3.734505 4.362538 4.405800 0.000000 3.427961 4.406805 5.091776 2.181686 1.109657 2.837423 2.833463 2.179057 3.382961 2.742049 4.249342 3.454045 4.068040 3.521202 4.652180 4.729777 5.620202 5.658078 1.781086 0.000000 3.358948 2.928390 3.934606 2.170022 2.852095 1.107688 2.876835 3.420889 2.190008 2.742959 4.290399 4.220384 3.023321 4.978918 5.171001 6.355716 6.506350 7.017333 3.855061 2.692261 0.000000 2.574478 2.971780 2.919473 2.169209 3.498307 1.105930 3.519431 3.955687 2.178587 2.850041 4.730448 4.188754 2.570095 5.337644 4.668149 6.590068 6.060220 6.900126 4.331718 3.849455 1.785320 0.000000 4.294212 5.513024 6.265899 3.371847 2.788360 2.807711 1.113510 2.166663 2.169642 4.562291 2.169024 5.659940 5.403162 6.043082 6.641100 7.258509 7.762149 8.038186 3.800467 2.601549 2.662826 3.823325 0.000000 4.012191 6.583392 6.778221 3.521520 2.179729 3.985747 2.193371 1.108005 3.496842 4.747984 2.791671 5.200082 6.020101 5.290382 6.015972 6.150634 6.782615 6.845472 2.515080 2.496796 4.262721 5.013784 2.510141 0.000000 2.697364 6.205161 5.845928 2.838113 2.178504 3.361324 2.175080 1.108102 2.785732 4.315121 2.781850 4.741083 5.375713 5.244994 5.200869 6.074669 6.034826 6.431861 2.509867 3.091866 4.075607 4.149957 3.081150 1.783958 0.000000 2.646243 5.315965 4.948818 2.845098 3.373685 2.171254 2.176353 2.792053 1.107234 4.338671 2.779584 5.334913 4.694005 6.303975 5.692918 7.393486 6.879427 7.648269 4.197438 4.057880 3.091939 2.466433 3.083466 3.805005 2.592735 0.000000 3.943833 5.093020 5.431906 3.515581 3.974590 2.178447 2.191624 3.495153 1.107943 4.766300 2.794989 6.074245 4.953112 6.950469 6.708472 8.210932 8.006826 8.682540 5.021998 4.208970 2.495428 2.518684 2.507769 4.351319 3.801284 1.783786 0.000000 3.433498 2.346164 3.307082 2.178963 2.671751 2.874228 4.518224 4.112110 4.240663 1.103807 6.058900 2.158496 2.116660 2.613241 3.457624 4.020524 4.611833 4.842424 3.000269 2.373626 2.592170 3.323835 4.339684 4.740244 4.709626 4.832183 4.924520 0.000000 4.569396 7.519760 7.387232 4.645581 4.257558 4.254996 2.193014 2.825608 2.822930 6.233775 1.107086 7.034123 6.969342 7.646464 7.511186 8.602828 8.481988 8.987220 4.936289 4.813284 4.841293 4.904080 3.097991 3.162769 2.595526 2.589525 3.163982 6.505082 0.000000 5.427843 7.371071 7.724471 5.089698 4.756129 4.259401 2.201245 3.524965 2.814249 6.547777 1.106245 7.621166 7.153466 8.201184 8.316968 9.329036 9.430332 9.895362 5.664159 4.951601 4.486840 4.929545 2.523803 3.807320 3.803163 3.132724 2.596749 6.584712 1.787362 0.000000 5.446017 7.839038 8.147534 5.089107 4.250068 4.764950 2.201634 2.810865 3.526224 6.539814 1.106460 7.347879 7.479802 7.672456 8.093452 8.649979 9.024230 9.281177 4.928941 4.447851 5.002548 5.657251 2.524837 2.590245 3.134227 3.801083 3.810869 6.526594 1.788338 1.788649 0.000000 0.993561 4.735515 3.548475 2.020940 2.678604 3.274884 4.273057 3.360781 3.862849 2.676805 5.376545 2.575462 3.461240 3.600912 2.445992 4.313252 3.406456 4.235040 2.512935 3.661770 4.132986 3.488766 4.947620 4.203924 2.957795 3.540411 4.891826 3.621588 5.167075 6.177187 5.962847 0.000000 4.554725 4.433912 4.914732 3.656397 3.341060 4.862851 5.778598 4.814977 5.960388 2.735078 7.203634 2.179019 3.983501 1.096898 3.439856 2.175366 3.914936 3.440499 2.875938 3.047691 4.724102 5.444764 5.629251 5.038956 5.334869 6.419069 6.824335 2.349081 7.595454 7.955342 7.385528 4.226024 0.000000 2.819074 4.166609 2.351282 3.373516 4.430198 4.453475 6.260992 5.515351 5.546636 2.788195 7.518299 2.178353 2.793492 3.435713 1.094757 3.921827 2.182315 3.446959 4.189271 5.084353 5.082410 4.218891 6.739160 6.349912 5.290934 5.333735 6.396272 3.818107 7.383345 8.191286 8.173623 2.369905 4.342401 0.000000 4.893934 0.996522 2.379872 4.195642 5.461759 3.888013 6.375546 6.562683 5.335472 3.273781 7.775978 4.344282 1.970184 5.305966 4.877239 6.494782 6.149231 6.863577 5.996883 5.361446 3.608539 3.337476 6.261803 7.456030 6.959407 5.791094 5.510975 3.334212 8.125433 7.934071 8.560280 5.368463 5.354883 4.548421 0.000000 5.971988 6.514426 6.398342 5.569810 5.189532 6.997109 7.738162 6.478463 7.989589 4.720959 9.019909 3.451711 5.815807 2.175869 3.923810 1.095788 3.437873 2.180732 4.304460 5.190097 7.066715 7.488548 7.765168 6.541964 6.712842 8.221833 8.965748 4.695422 9.228787 9.912850 9.097694 5.274379 2.500449 5.017381 7.315383 0.000000 4.762872 6.348577 4.732654 5.377281 5.933270 6.711706 8.087420 6.993041 7.672170 4.751786 9.251974 3.448803 5.083529 3.913939 2.174069 3.437258 1.095908 2.178623 5.253316 6.584699 7.308295 6.646565 8.590495 7.574739 6.651239 7.387900 8.633351 5.580358 9.030357 10.084565 9.725667 3.922039 5.010758 2.507246 6.763660 4.346106 0.000000 6.057919 7.277555 6.340681 6.236577 6.247041 7.733225 8.717224 7.408671 8.696533 5.473039 9.914660 3.944734 6.242106 3.442583 3.448074 2.181714 2.181918 1.095721 5.313401 6.638695 8.103037 7.968811 9.026827 7.670171 7.278821 8.624856 9.722538 5.915835 9.856941 10.843936 10.142033 5.159064 4.345867 4.352832 7.891547 2.515068 2.513694 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,14,15,8,9,5,6,7,12,10,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:38OOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s4;s7;s10;s2s3s10;s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6453810 0.2777817 0.2267766 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= 11026 NPrTT= 55716 LenC2= 10064 LenP2D= 32934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.818884010862 -807.810925798098 0.007958212764 -808.085581471467 -0.274655673369 -808.039371910677 0.046209560790 -808.213397823064 -0.174025912387 -808.233932142681 -0.020534319617 -808.234766188793 -0.000834046113 -808.234955376214 -0.000189187421 -808.234963740313 -0.000008364099 -808.235108876822 -0.000145136509 -808.235108451361 0.000000425461 -808.235109481361 -0.000001029999 -808.235109615147 -0.000000133787 -808.235109682144 -0.000000066997 -808.235109688887 -0.000000006743 -808.235109689128 -0.000000000241 -808.235109689169 -0.000000000041 -808.235109689206 -0.000000000037 -808.235109689 18 8.041565157325e+02 -4.623106934965e+03 1.641447977466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.33D+02 4.67D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D-01 3.65D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.92D-05 4.71D-04. 66 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.54D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.29D-13 8.69D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.68D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.804 -20.836 158.579 10.023 6.485 145.348 280.303 -51.104 265.413 33.392 23.248 318.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3154.200S Sat Dec 9 00:02:04 2017 -18.81105 -18.76762 -18.75541 -10.03817 -9.96805 -9.93003 -9.92688 -9.91389 -9.91347 -9.91261 -9.91187 -9.90669 -9.89508 -9.89410 -9.88951 -9.88568 -9.88141 -9.87605 -1.01661 -0.93674 -0.92852 -0.78748 -0.75429 -0.72832 -0.68343 -0.68037 -0.67001 -0.65205 -0.59878 -0.56969 -0.55443 -0.54839 -0.53063 -0.51273 -0.49430 -0.46476 -0.45424 -0.43569 -0.42650 -0.42274 -0.40946 -0.39742 -0.39383 -0.38601 -0.37968 -0.37311 -0.36997 -0.36269 -0.35202 -0.34346 -0.33857 -0.33339 -0.32138 -0.31535 -0.31206 -0.30552 -0.30287 -0.29917 -0.28336 -0.27622 -0.26769 -0.26283 -0.25281 -0.23448 -0.23323 -0.23113 -0.21393 -0.05933 -0.04633 -0.04056 0.03828 0.05458 0.08110 0.08677 0.09288 0.09922 0.10060 0.11707 0.11833 0.12508 0.12843 0.13108 0.13487 0.13576 0.13822 0.15132 0.15788 0.16128 0.16851 0.16983 0.17601 0.18097 0.18870 0.19325 0.19698 0.20267 0.20962 0.21364 0.21866 0.22342 0.23549 0.23986 0.24563 0.25490 0.25933 0.26693 0.27393 0.28064 0.28430 0.29777 0.30138 0.31321 0.32026 0.32962 0.33072 0.34343 0.34505 0.35615 0.35871 0.36389 0.36960 0.37104 0.38327 0.38564 0.39169 0.40497 0.40731 0.41193 0.42558 0.42945 0.44282 0.45238 0.45707 0.47606 0.47829 0.48349 0.49537 0.50468 0.50615 0.51536 0.52069 0.53522 0.53977 0.56861 0.58906 0.60017 0.60966 0.62252 0.62599 0.64183 0.66602 0.67583 0.69304 0.71347 0.72233 0.73756 0.74890 0.76105 0.81071 0.82181 0.82819 0.84742 0.86051 0.87627 0.88454 0.89797 0.91248 0.92222 0.94369 0.95375 0.96580 0.98616 1.00756 1.02216 1.03156 1.04881 1.06127 1.07075 1.08496 1.09056 1.09827 1.10530 1.13202 1.15841 1.16769 1.17416 1.18969 1.19543 1.22892 1.23715 1.26426 1.28271 1.28947 1.34260 1.37843 1.42450 1.45539 1.50290 1.52686 1.67931 1.73894 1.79833 22.32499 22.43789 22.51896 22.54962 22.55297 22.58470 22.62247 22.64373 22.65877 22.67488 22.68200 22.69278 22.70349 22.71976 22.77729 41.47123 41.54848 41.57253 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O 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 -0.443935 -0.420809 -0.219090 0.304714 -0.513956 -0.485186 0.012224 -0.413272 -0.440389 -0.350364 -0.744640 0.422993 0.119965 -0.434957 -0.428163 -0.232346 -0.238562 -0.238823 0.235813 0.193441 0.219920 0.229777 0.187109 0.191942 0.208656 0.224552 0.191560 0.259680 0.212387 0.212921 0.211003 0.348813 0.235602 0.317434 0.374516 0.227944 0.230336 0.231192 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 O O O C C C C C C C C C C C C C C C -0.095122 -0.046293 -0.219090 0.304714 -0.084702 -0.035489 0.199333 -0.012674 -0.024277 -0.090684 -0.108330 0.422993 0.119965 -0.199354 -0.110729 -0.004403 -0.008226 -0.007632 0.00000 6.51530972e-02 -5.35818977e-01 -8.64660037e-01 1.93803839e+02 -2.08355360e+01 1.58579309e+02 1.00230473e+01 6.48484772e+00 1.45348302e+02 -25.4150 -13.8041 -6.3599 0.0008 0.0008 0.0010 32.9165 54.0736 55.8497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5710 53.8888 55.8168 62.8458 83.7844 119.2378 155.7473 188.0543 205.7709 220.0351 226.7888 232.1781 274.9717 297.8503 301.6716 326.2257 364.6557 380.6710 414.9944 422.6987 425.5505 456.2224 484.6052 505.2367 543.8827 590.1271 615.6053 634.7375 673.0258 694.0034 711.5810 747.9984 776.2267 782.5878 811.6676 830.5348 862.8023 880.6402 903.8729 909.2320 925.3745 934.7759 943.2807 976.0559 983.0005 986.2822 989.7871 1004.1698 1017.5248 1029.6492 1039.5877 1055.7143 1084.3716 1089.8653 1094.2487 1120.5424 1144.3648 1163.3519 1173.6538 1194.7213 1195.3352 1217.6147 1219.9012 1236.5941 1262.1979 1274.1294 1300.2241 1310.1559 1321.1649 1324.7142 1339.4581 1342.4532 1350.4257 1355.3685 1374.0640 1384.0236 1388.7611 1441.7087 1445.9282 1452.5242 1460.6332 1468.7836 1475.4387 1478.7277 1481.2568 1588.1216 1609.5845 1660.9735 2933.8524 2965.2831 2966.1729 2978.0013 2980.9419 2989.1546 3026.2997 3037.0652 3040.5922 3045.5363 3054.9484 3063.0325 3064.3116 3118.9390 3128.7722 3141.7843 3154.9978 3165.8794 3500.7636 3508.8367 3.9058 6.4607 3.8172 4.2420 4.3653 5.6930 4.8863 2.2844 2.8113 1.1566 2.9488 4.1115 5.0838 3.1509 3.2467 5.0907 1.3195 2.1013 2.5169 2.3450 2.0194 3.5149 3.2676 3.3286 2.5328 3.2482 6.2504 1.8156 3.5891 3.8612 1.9395 2.0045 1.5312 2.2972 3.7835 4.9186 1.2493 2.9884 1.9355 2.1545 1.9632 1.5059 1.8153 1.5949 3.0851 1.6492 3.3891 1.3578 1.8690 2.3828 2.1702 2.1120 1.6503 1.6403 2.5057 1.5060 2.1457 1.7677 1.0624 1.8500 1.1290 1.2805 1.3703 1.7856 1.2866 1.4899 1.3766 1.3183 1.3408 1.4847 1.4363 1.4709 1.6291 1.7697 1.6396 4.2345 1.2607 2.0798 1.1033 1.0872 1.0905 1.0866 1.0519 1.0571 2.2234 5.9245 5.9593 8.1954 1.0825 1.0602 1.0360 1.0604 1.0598 1.0621 1.0983 1.1009 1.1011 1.0868 1.1007 1.0992 1.0992 1.0866 1.0873 1.0928 1.0952 1.1009 1.0638 1.0653 0.0024 0.0111 0.0070 0.0099 0.0181 0.0477 0.0698 0.0476 0.0701 0.0330 0.0894 0.1306 0.2265 0.1647 0.1741 0.3192 0.1034 0.1794 0.2554 0.2469 0.2155 0.4310 0.4521 0.5006 0.4414 0.6665 1.3956 0.4310 0.9579 1.0957 0.5786 0.6608 0.5436 0.8289 1.4686 1.9990 0.5480 1.3655 0.9316 1.0494 0.9905 0.7753 0.9517 0.8952 1.7564 0.9452 1.9562 0.8067 1.1401 1.4884 1.3819 1.3869 1.1433 1.1479 1.7677 1.1142 1.6555 1.4096 0.8622 1.5558 0.9504 1.1186 1.2014 1.6088 1.2076 1.4251 1.3712 1.3332 1.3789 1.5351 1.5183 1.5618 1.7504 1.9155 1.8239 4.7790 1.4325 2.5470 1.3591 1.3515 1.3708 1.3812 1.3491 1.3619 2.8743 8.8039 9.0965 13.3213 5.4896 5.4927 5.3705 5.5405 5.5485 5.5914 5.9262 5.9827 5.9977 5.9392 6.0523 6.0762 6.0814 6.2280 6.2711 6.3556 6.4229 6.5009 7.6812 7.7279 0.2579 1.6875 0.3542 0.7778 0.7431 0.1940 1.4864 0.7604 0.0965 0.0963 2.2784 1.0422 1.6420 4.4904 4.6854 5.5821 163.8763 13.1383 24.6810 8.1662 4.1980 4.3847 8.7277 1.5720 30.8262 45.9065 4.2794 121.4518 13.4820 21.8894 42.6119 31.8615 0.8967 4.9030 6.6182 6.9217 0.2980 7.8775 10.9400 9.9436 5.9930 12.8497 3.2061 21.8460 27.0719 4.1859 1.3925 2.3788 9.0211 23.1296 226.7808 72.4849 13.3133 1.1604 11.4440 11.9837 23.1812 10.3591 0.4221 0.2649 0.9063 8.9101 8.6624 1.1230 3.6215 5.7902 10.3851 3.9498 6.0106 17.7395 2.9380 3.9968 9.9968 26.3198 29.6171 6.8577 5.0955 11.7775 11.0563 5.4999 9.7064 4.5388 14.9034 9.3839 25.9599 1.9804 6.5603 163.3170 25.7280 24.2059 34.1053 45.5356 58.8223 18.1458 32.3222 14.0122 22.6169 5.9108 20.2916 87.5802 44.2550 6.5027 2.3834 28.6111 10.3008 23.2467 22.9096 8.6073 8 8 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