Gaussian 09 GINC-KIMIK2032 CBGUSER 000230183 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31552.inp" -scrdir="/scratch/" chk=000230183.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 000230183 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 4 10 10 17 18 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 12 30 31 13 14 15 32 16 33 17 34 17 35 36 37 38 1.479 1.3696 1.2096 1.378 1.4478 1.5306 1.5306 1.1107 1.5334 1.1085 1.106 1.5333 1.1075 1.1073 1.5354 1.1064 1.1075 1.5354 1.1076 1.1063 1.1059 1.1072 1.5081 1.5023 1.1139 1.1146 1.4071 1.4018 1.3899 1.0901 1.3969 1.0946 1.4105 1.0874 1.4004 1.0846 1.0979 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 10 10 10 12 12 30 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 36 36 37 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 10 18 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 11 11 12 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 36 37 38 37 38 38 118.5611 117.8235 102.7525 107.5272 107.82 113.3586 112.6862 111.9901 110.0693 109.5271 110.1308 110.5584 110.8525 105.6128 110.1521 109.8388 109.7112 110.5575 110.4414 106.061 111.3989 109.6247 109.8625 109.9712 109.8493 105.9904 111.3902 109.7892 109.6844 109.8919 109.9899 105.95 111.3807 109.8981 109.7086 109.9067 109.71 106.0984 122.308 108.7777 128.9006 111.5651 109.8713 108.5078 111.3039 109.84 105.5419 119.9321 120.2846 119.7762 120.4977 120.0412 119.4611 120.7752 119.5824 119.6351 118.7297 121.7545 119.5156 118.4794 119.8148 121.7054 112.6202 125.6398 121.74 101.766 110.3443 110.353 110.998 110.9828 111.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 18 18 17 17 17 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 2 2 2 10 10 30 30 31 31 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 10 10 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 19 2 11 15 16 36 37 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 30 31 12 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 3 16 3 16 3 15 3 15 154.8577 -85.289 35.6407 1.1473 179.9159 179.4176 -0.5749 -179.7261 62.3947 -61.8606 170.9622 49.21 -66.5206 55.2351 -66.5171 177.7523 -73.2723 164.9755 49.2449 -168.0522 69.9391 -46.2721 -55.1879 -177.1966 66.5921 73.6768 -48.3319 -164.5432 -54.7104 -176.6611 67.2493 66.4266 -55.5241 -171.6137 -176.801 61.2483 -54.8413 54.5652 -67.3922 176.5746 176.1474 54.1899 -61.8432 -66.7804 171.2622 55.2291 55.9384 177.9829 -65.7278 177.6883 -60.2672 56.0221 -66.0289 56.0156 172.3049 -55.8392 -177.8787 65.8262 66.0588 -55.9808 -172.2759 -177.6717 60.2888 -56.0063 120.3258 -3.6083 -118.5334 -61.0116 175.0543 60.1293 -126.5546 54.417 -3.4327 177.539 113.0831 -65.9452 -178.5364 1.5199 0.4969 -179.4467 178.6485 -2.3378 -0.3814 178.6323 -0.2564 179.9026 179.6876 -0.1534 0.0296 179.7932 -178.9835 0.7801 179.9048 -0.1023 -0.2506 179.7423 -179.7929 0.2152 0.4482 -179.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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= 9262 LenP2D= 29562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00402 0.00489 0.00516 0.00636 0.00866 0.01075 0.01550 0.01754 0.01925 0.01984 0.02022 0.02032 0.02070 0.02081 0.02101 0.02116 0.02119 0.02152 0.02248 0.03731 0.03736 0.04003 0.04052 0.04466 0.04784 0.04819 0.04871 0.05331 0.05500 0.05560 0.05968 0.05987 0.06503 0.07529 0.07722 0.07910 0.08047 0.08104 0.08187 0.08308 0.08904 0.09760 0.09954 0.10596 0.11908 0.12082 0.12890 0.13571 0.15638 0.15942 0.15988 0.16007 0.16031 0.16036 0.16074 0.16627 0.17353 0.20762 0.21291 0.21948 0.22652 0.23086 0.24037 0.24569 0.24717 0.25456 0.25962 0.27708 0.27733 0.28110 0.28674 0.29521 0.29560 0.30679 0.32048 0.32131 0.32419 0.32514 0.32680 0.32804 0.32854 0.32878 0.32905 0.32943 0.32975 0.33003 0.33036 0.33097 0.33493 0.33921 0.34313 0.34359 0.34395 0.34808 0.35085 0.35455 0.36904 0.39988 0.41392 0.42219 0.44056 0.45343 0.45910 0.46765 0.49310 0.53866 0.87846 RFO step: Lambda=-1.21895201D-07. 1 2 3 0.00223964 0.00000218 0.00000000 0.00000124 0.00000010 0.00000010 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 2.84576 2.63317 2.37091 2.65533 2.76690 2.89912 2.90830 2.09341 2.92944 2.09348 2.08926 2.92877 2.08794 2.09415 2.92617 2.09088 2.09672 2.92509 2.09664 2.09087 2.09194 2.09691 2.88416 2.89003 2.08131 2.08915 2.68167 2.67460 2.65992 2.07185 2.66988 2.07126 2.67729 2.06778 2.67866 2.06771 2.07865 2.09319 2.09315 2.04227 2.04964 1.85860 1.91449 1.87390 1.96038 1.94043 1.91327 1.92068 1.90040 1.91693 1.91598 1.93523 1.87376 1.92073 1.91651 1.89674 1.93040 1.91491 1.88389 1.94477 1.91222 1.90867 1.92754 1.90586 1.86289 1.94250 1.90753 1.91297 1.90831 1.92845 1.86225 1.94033 1.92140 1.90583 1.92278 1.90623 1.86563 2.16079 1.93700 2.18513 1.94572 1.90441 1.86719 1.92755 1.92097 1.89641 2.10628 2.11004 2.06684 2.11361 2.08759 2.08198 2.11645 2.08218 2.08445 2.09062 2.12081 2.07176 2.08477 2.08350 2.11492 2.01342 2.17571 2.09406 1.83511 1.94409 1.94413 1.91398 1.91403 1.91112 2.67312 -1.48462 0.59328 0.01392 -3.10413 3.13819 -0.00438 3.13916 1.06729 -1.07207 3.09167 0.99089 -1.05630 0.99563 -1.10514 3.13085 -1.15560 3.02681 0.97962 -3.06085 1.09340 -0.96363 -0.99754 -3.12647 1.09968 1.16884 -0.96009 -3.01713 -0.96787 -3.10623 1.14078 1.12348 -1.01489 -3.05106 -3.09224 1.05258 -0.98358 0.96918 -1.14032 3.10769 3.08985 0.98035 -1.05483 -1.11702 3.05667 1.02150 0.96146 3.09713 -1.14294 3.09099 -1.05652 0.98659 -1.14884 0.98684 3.02995 -0.96208 -3.09696 1.14209 1.14696 -0.98792 -3.03206 -3.09165 1.05666 -0.98748 1.80481 -0.32882 -2.37743 -1.31284 2.83671 0.78811 -1.98961 1.14555 0.13064 -3.01739 2.22453 -0.92349 -3.14063 0.00179 0.00724 -3.13353 -3.14076 -0.01494 -0.00546 3.12035 -0.00342 3.13768 3.13735 -0.00473 -0.00011 3.14105 -3.12591 0.01525 3.13834 -0.00232 -0.00278 3.13975 -3.13651 0.00406 0.00553 -3.13709 0.00003 0.00006 -0.00013 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00012 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00016 -0.00007 0.00010 -0.00008 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00002 0.00002 0.00046 0.00041 0.00059 0.00149 0.00089 0.00028 0.00038 0.00012 0.00013 0.00011 0.00055 0.00046 0.00041 0.00047 0.00038 0.00033 0.00046 0.00037 0.00032 -0.00022 -0.00010 -0.00021 -0.00033 -0.00022 -0.00032 -0.00039 -0.00027 -0.00038 -0.00022 -0.00012 -0.00010 -0.00024 -0.00014 -0.00012 -0.00016 -0.00005 -0.00004 -0.00002 0.00001 0.00002 -0.00007 -0.00004 -0.00003 -0.00011 -0.00007 -0.00006 -0.00013 -0.00016 -0.00016 -0.00020 -0.00023 -0.00022 -0.00017 -0.00020 -0.00020 0.00022 0.00028 0.00030 0.00020 0.00026 0.00028 0.00011 0.00017 0.00019 0.00006 0.00010 0.00010 -0.00056 -0.00052 -0.00051 0.00075 0.00059 0.00077 0.00061 0.00080 0.00064 -0.00026 -0.00016 -0.00011 -0.00001 0.00018 0.00019 0.00003 0.00003 0.00009 0.00011 -0.00001 0.00001 0.00007 -0.00009 0.00006 -0.00010 0.00010 0.00000 0.00008 -0.00001 -0.00019 -0.00008 -0.00003 0.00008 0.00029 0.00020 -0.00022 0.00000 0.00009 -0.00016 -0.00008 0.00001 0.00004 -0.00001 0.00000 0.00008 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00007 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00063 -0.00012 -0.00001 0.00026 -0.00023 -0.00011 0.00006 0.00002 -0.00024 0.00007 0.00008 0.00019 -0.00008 -0.00002 -0.00033 0.00015 0.00011 -0.00001 -0.00003 0.00012 0.00009 0.00004 -0.00019 -0.00001 -0.00001 0.00007 0.00006 -0.00005 0.00011 0.00002 -0.00008 -0.00007 0.00002 -0.00007 0.00013 -0.00007 0.00003 -0.00004 -0.00002 0.00000 0.00003 -0.00037 0.00016 0.00004 0.00010 0.00012 -0.00005 0.00012 -0.00010 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00008 0.00003 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00106 0.00108 0.00111 0.00102 0.00060 0.00029 0.00035 -0.00018 -0.00017 -0.00021 0.00105 0.00092 0.00085 0.00080 0.00067 0.00060 0.00080 0.00067 0.00060 -0.00096 -0.00082 -0.00112 -0.00086 -0.00073 -0.00102 -0.00084 -0.00071 -0.00100 -0.00012 -0.00021 -0.00020 -0.00006 -0.00015 -0.00015 -0.00001 -0.00010 -0.00009 0.00026 0.00023 0.00028 0.00022 0.00019 0.00024 0.00034 0.00031 0.00036 -0.00040 -0.00053 -0.00054 -0.00029 -0.00041 -0.00042 -0.00021 -0.00034 -0.00035 0.00031 0.00043 0.00050 0.00030 0.00042 0.00049 0.00018 0.00030 0.00037 -0.00043 -0.00043 -0.00047 -0.00085 -0.00085 -0.00089 0.00168 0.00119 0.00170 0.00121 0.00177 0.00129 -0.00050 -0.00051 -0.00003 -0.00004 0.00049 0.00039 0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00012 0.00003 0.00010 0.00005 0.00011 0.00005 -0.00012 -0.00005 -0.00003 0.00004 2.84605 2.63337 2.37069 2.65533 2.76699 2.89897 2.90822 2.09342 2.92948 2.09348 2.08927 2.92885 2.08789 2.09411 2.92615 2.09087 2.09671 2.92516 2.09667 2.09088 2.09195 2.09689 2.88416 2.88997 2.08129 2.08915 2.68173 2.67458 2.65999 2.07184 2.66992 2.07128 2.67732 2.06777 2.67864 2.06770 2.07863 2.09317 2.09314 2.04164 2.04952 1.85859 1.91475 1.87367 1.96027 1.94049 1.91329 1.92044 1.90047 1.91701 1.91617 1.93516 1.87374 1.92039 1.91666 1.89686 1.93038 1.91489 1.88400 1.94486 1.91226 1.90848 1.92754 1.90585 1.86296 1.94256 1.90748 1.91308 1.90833 1.92837 1.86218 1.94034 1.92133 1.90596 1.92271 1.90626 1.86559 2.16077 1.93700 2.18516 1.94535 1.90457 1.86723 1.92765 1.92109 1.89636 2.10640 2.10994 2.06682 2.11361 2.08759 2.08198 2.11648 2.08211 2.08448 2.09059 2.12083 2.07176 2.08475 2.08351 2.11493 2.01346 2.17563 2.09409 1.83511 1.94415 1.94409 1.91395 1.91402 1.91114 2.67418 -1.48355 0.59439 0.01493 -3.10353 3.13848 -0.00403 3.13898 1.06711 -1.07228 3.09272 0.99181 -1.05544 0.99643 -1.10448 3.13145 -1.15480 3.02748 0.98022 -3.06181 1.09258 -0.96475 -0.99840 -3.12720 1.09865 1.16800 -0.96080 -3.01813 -0.96799 -3.10644 1.14058 1.12341 -1.01504 -3.05120 -3.09224 1.05249 -0.98368 0.96944 -1.14010 3.10797 3.09007 0.98053 -1.05459 -1.11667 3.05698 1.02186 0.96105 3.09661 -1.14348 3.09070 -1.05693 0.98617 -1.14905 0.98650 3.02960 -0.96178 -3.09653 1.14258 1.14726 -0.98749 -3.03157 -3.09147 1.05696 -0.98711 1.80438 -0.32925 -2.37789 -1.31369 2.83586 0.78722 -1.98793 1.14674 0.13234 -3.01617 2.22631 -0.92220 -3.14113 0.00128 0.00722 -3.13356 -3.14028 -0.01456 -0.00545 3.12027 -0.00343 3.13767 3.13736 -0.00473 -0.00009 3.14098 -3.12578 0.01528 3.13844 -0.00228 -0.00267 3.13979 -3.13663 0.00401 0.00550 -3.13705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000016 0.007895 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 4 10 10 17 18 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 12 30 31 13 14 15 32 16 33 17 34 17 35 36 37 38 1.5059 1.3934 1.2546 1.4051 1.4642 1.5341 1.539 1.1078 1.5502 1.1078 1.1056 1.5498 1.1049 1.1082 1.5485 1.1064 1.1095 1.5479 1.1095 1.1064 1.107 1.1096 1.5262 1.5293 1.1014 1.1055 1.4191 1.4153 1.4076 1.0964 1.4128 1.0961 1.4168 1.0942 1.4175 1.0942 1.1 1.1077 1.1076 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 10 10 10 12 12 30 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 36 36 37 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 10 18 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 11 11 12 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 36 37 38 37 38 38 117.0135 117.4357 106.49 109.692 107.3667 112.3215 111.1784 109.6225 110.047 108.885 109.832 109.7776 110.8806 107.3584 110.0495 109.8078 108.6753 110.6036 109.7165 107.9388 111.427 109.5621 109.3586 110.44 109.1978 106.7356 111.297 109.2934 109.6051 109.3381 110.492 106.6991 111.1725 110.0878 109.1962 110.1674 109.2188 106.8928 123.8044 110.982 125.1985 111.4813 109.1148 106.9821 110.4405 110.0637 108.6564 120.681 120.8966 118.4214 121.1007 119.6103 119.2889 121.2635 119.3 119.4304 119.7836 121.5136 118.7029 119.4488 119.3755 121.1758 115.3603 124.659 119.9806 105.1442 111.3884 111.3902 109.6627 109.6657 109.4992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 4 4 18 18 17 17 17 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 2 2 2 10 10 30 30 31 31 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 10 10 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 19 2 11 15 16 36 37 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 30 31 12 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 3 16 3 16 3 15 3 153.1585 -85.0626 33.9923 0.7973 -177.8538 179.8052 -0.2511 179.8608 61.151 -61.4248 177.1394 56.774 -60.5213 57.0454 -63.32 179.3847 -66.2112 173.4233 56.1281 -175.3738 62.6475 -55.2119 -57.155 -179.1338 63.0068 66.9696 -55.0092 -172.8686 -55.4547 -177.9741 65.3621 64.3704 -58.149 -174.8127 -177.1721 60.3085 -56.3552 55.5298 -65.3356 178.0574 177.0351 56.1697 -60.4372 -64.0003 175.1343 58.5274 55.0874 177.4527 -65.4859 177.1007 -60.534 56.5274 -65.8235 56.5418 173.6032 -55.1233 -177.4426 65.4367 65.7159 -56.6034 -173.7242 -177.1384 60.5423 -56.5785 103.4082 -18.8402 -136.2165 -75.2201 162.5315 45.1553 -113.9962 65.635 7.4852 -172.8835 127.4564 -52.9123 -179.9448 0.1023 0.415 -179.5379 -179.9525 -0.8563 -0.3131 178.7832 -0.196 179.7757 179.757 -0.2712 -0.0062 179.9689 -179.1013 0.8738 179.8134 -0.1332 -0.1591 179.8943 -179.7087 0.2327 0.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260465 0.000000 7.265575 6.597579 0.000000 1.478988 2.737282 8.313810 0.000000 2.351491 4.124583 8.847940 1.530594 0.000000 2.427678 3.264760 9.468131 1.530597 2.557959 0.000000 3.733481 5.183133 10.191328 2.510944 1.533405 2.972526 0.000000 3.782151 4.536144 10.730721 2.512156 2.973732 1.533333 2.536507 0.000000 4.198237 5.488729 11.165241 2.931595 2.535134 2.534927 1.535419 1.535400 0.000000 1.369573 1.209598 6.402348 2.449486 3.610507 3.165668 4.907058 4.593282 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0.10864 0.14205 1.17456 0.81390 0.80805 0.21469 0.83485 0.85594 0.78576 0.05546 0.06546 0.11540 1.17416 0.81412 0.71985 0.73268 0.88728 0.93071 0.90075 0.11199 0.24216 0.17320 1.17432 0.81403 0.75216 0.36684 0.86881 0.92335 0.82025 -0.05642 -0.25479 0.12214 1.17438 0.81403 0.75334 0.53348 0.89733 0.93005 0.79808 0.13596 0.15385 0.22909 1.17435 0.81398 0.75004 0.56504 0.89028 0.94658 0.79139 0.08107 0.15372 0.18982 1.17432 0.81408 0.75025 0.53061 0.90114 0.92542 0.81516 0.10267 0.14151 0.20642 1.17427 0.81410 0.74558 0.51390 0.90642 0.91896 0.83503 0.09431 0.11839 0.25212 1.17444 0.81401 0.77890 0.29565 0.77700 0.96674 0.80534 0.00523 -0.08693 0.14631 1.17432 0.81428 0.75143 0.67959 0.89102 0.82223 0.93934 0.17374 0.12000 0.17501 0.51173 0.24060 0.51079 0.27582 0.51401 0.26924 0.51278 0.25177 0.51112 0.27931 0.51541 0.27883 0.51413 0.28725 0.51380 0.28440 0.51500 0.27957 0.51571 0.27897 0.51387 0.29397 0.50588 0.24861 0.50300 0.26017 0.51961 0.24340 0.51223 0.22269 0.51471 0.22969 0.51950 0.23463 0.51447 0.24271 0.51718 0.26054 0.51707 0.25996 -0.7260 0.1101 -0.3696 0.8221 -89.4341 -107.9105 -104.6815 8.1121 -4.0691 -2.7185 11.2413 -7.2352 -4.0061 8.1121 -4.0691 -2.7185 72.8818 -84.3057 -54.5908 22.6589 35.7732 -57.4583 7.8439 -18.1689 -18.9437 -9.4501 -8521.5100 -779.7526 -664.8016 528.9098 -219.0558 259.4643 -60.2653 -12.0317 -44.5185 -1629.0766 -1631.7715 -242.7215 -58.1133 9.4713 95.4005 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:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336876 0.000000 7.131598 6.828320 0.000000 1.505909 2.791543 8.118832 0.000000 2.435758 4.198788 8.462365 1.534149 0.000000 2.489619 3.334735 9.442515 1.539008 2.552576 0.000000 3.823760 5.190341 9.702729 2.527286 1.550193 2.985768 0.000000 3.858749 4.518787 10.568053 2.531006 2.988475 1.549838 2.554420 0.000000 4.323283 5.513144 10.853409 2.962715 2.560203 2.557458 1.548460 1.547890 0.000000 1.393416 1.254631 6.503076 2.472958 3.686553 3.223778 4.952857 4.618290 5.384166 0.000000 2.407075 2.472039 5.775167 3.812680 4.779341 4.536630 6.199597 6.014173 6.691729 1.526232 0.000000 3.355579 3.197649 4.246317 4.652354 5.416283 5.676184 6.836898 7.044214 7.592450 2.525422 1.529337 0.000000 3.988473 4.435917 3.686899 5.299695 5.706792 6.463267 7.183584 7.798170 8.103304 3.581268 2.562699 1.419078 0.000000 4.242001 3.302682 3.764102 5.303428 6.198210 6.316103 7.476528 7.573697 8.244603 3.161183 2.562222 1.415338 2.434921 0.000000 5.208826 5.449938 2.384734 6.390120 6.687817 7.661457 8.089667 8.911432 9.149069 4.771135 3.862306 2.461419 1.407571 2.820075 0.000000 5.411066 4.572162 2.499821 6.396709 7.117719 7.540744 8.355229 8.717587 9.278374 4.466776 3.867549 2.464715 2.824275 1.412838 2.454293 0.000000 5.818314 5.507597 1.405143 6.876873 7.336406 8.142303 8.637290 9.331080 9.694714 5.133235 4.373703 2.844369 2.443277 2.444299 1.416762 1.417487 0.000000 8.022962 7.343601 1.464179 8.900126 9.356447 10.187973 10.497635 11.244349 11.626346 7.251166 6.649557 5.148161 4.894350 4.300861 3.724609 2.888973 2.452373 0.000000 2.119160 2.439298 7.810381 1.107786 2.192892 2.177340 2.837980 2.825762 3.399023 2.565288 4.027671 4.639343 5.408044 5.001581 6.352166 6.010155 6.619703 8.438214 0.000000 2.628354 4.746980 8.843035 2.163581 1.107823 2.814640 2.189193 3.391853 2.840465 4.012917 4.876551 5.641846 5.800002 6.618602 6.871097 7.583142 7.694212 9.855027 3.094268 0.000000 2.673715 4.365135 7.659471 2.174126 1.105591 3.505495 2.201626 3.990742 3.524038 3.797855 4.731322 5.058429 5.164262 5.804479 5.982863 6.549763 6.629397 8.574042 2.506933 1.783378 0.000000 2.756269 2.826214 9.404296 2.177558 3.503624 1.104888 3.985707 2.197262 3.518920 2.998080 4.306936 5.520741 6.503919 6.015138 7.714219 7.307931 8.069141 10.053485 2.479634 3.814246 4.333032 0.000000 2.679571 3.983056 9.809793 2.165367 2.810149 1.108176 3.383823 2.188356 2.833516 3.581946 4.634156 5.899682 6.565211 6.733674 7.846375 7.993252 8.486676 10.669013 3.082051 2.617713 3.810548 1.789712 0.000000 4.615251 6.177059 10.129563 3.486103 2.185388 3.987401 1.106447 3.516696 2.195132 5.830157 6.961233 7.510730 7.678111 8.217440 8.511643 9.006856 9.143042 10.984285 3.844771 2.509189 2.538710 5.031378 4.204726 0.000000 4.176596 5.105851 9.519555 2.808471 2.185053 3.404378 1.109536 2.838160 2.181447 5.091950 6.430546 6.920927 7.344583 7.362313 8.135062 8.153061 8.514258 10.184633 2.667570 3.100526 2.512005 4.225357 4.072281 1.778289 0.000000 4.207832 4.384480 10.436501 2.810078 3.405609 2.183865 2.839192 1.109495 2.182735 4.748906 6.240867 7.132387 7.970890 7.462692 8.986119 8.538053 9.245904 10.984366 2.651862 4.077920 4.229917 2.504872 3.099558 3.850583 2.672646 0.000000 4.664681 5.197532 11.513268 3.490668 3.990875 2.185626 3.517239 1.106440 2.195288 5.340260 6.677405 7.830763 8.641498 8.367509 9.813440 9.574899 10.240967 12.180642 3.828992 4.214773 5.036658 2.535337 2.511192 4.362963 3.849323 1.777829 0.000000 5.380361 6.395080 11.724087 3.962808 3.519351 3.517851 2.191045 2.191562 1.107005 6.383703 7.738354 8.598555 9.119222 9.174424 10.114463 10.167323 10.605876 12.440578 4.219429 3.852048 4.366254 4.362125 3.846676 2.540655 2.497573 2.500832 2.542174 0.000000 4.508683 6.003103 11.247783 3.385360 2.841512 2.838303 2.181499 2.181292 1.109635 5.686133 6.845224 7.844713 8.264551 8.651072 9.380711 9.728834 10.062320 12.122999 4.085856 2.672521 3.853598 3.849350 2.664005 2.502658 3.093316 3.094434 2.503606 1.780627 0.000000 2.430040 3.313908 6.224997 3.930474 4.659675 4.596631 6.153924 6.106529 6.624234 2.154837 1.101381 2.174488 2.648847 3.464257 4.053116 4.636774 4.867697 7.263016 4.412468 4.509346 4.648477 4.542013 4.443774 6.808734 6.560994 6.511956 6.735431 7.713301 6.605462 0.000000 3.210969 2.693877 6.253481 4.509435 5.643775 4.953326 6.992837 6.447843 7.309977 2.130074 1.105533 2.172818 3.322716 2.824437 4.524290 4.175212 4.866224 7.000831 4.681407 5.727958 5.713159 4.497057 5.032128 7.823780 7.209567 6.654078 6.978317 8.340470 7.454397 1.792833 0.000000 3.878053 4.851706 4.550529 5.236764 5.462656 6.344808 6.987764 7.697541 7.877142 3.793584 2.764962 2.180208 1.096377 3.430905 2.166388 3.920627 3.433375 5.854574 5.558012 5.355173 4.964970 6.507271 6.275121 7.390878 7.305165 8.014466 8.510362 8.923230 7.899007 2.393252 3.593252 0.000000 4.321367 2.801544 4.663658 5.232015 6.334131 6.064566 7.503231 7.275872 8.122521 3.047383 2.760197 2.173221 3.429059 1.096063 3.916043 2.172391 3.435810 4.957410 4.819601 6.830415 6.084828 5.597493 6.576429 8.348729 7.323965 7.077048 7.997024 9.011429 8.594097 3.819334 2.729569 4.338180 0.000000 5.927026 6.432430 2.562932 7.087222 7.187481 8.396949 8.581826 9.617764 9.713975 5.668211 4.749607 3.459984 2.188309 3.914118 1.094221 3.436751 2.166473 4.023736 7.121816 7.284199 6.407666 8.547386 8.509795 8.881207 8.676713 9.744915 10.539062 10.672358 9.884249 4.752398 5.451301 2.515996 5.010057 0.000000 6.212939 5.049252 2.791660 7.070597 7.861404 8.170267 8.997578 9.267550 9.901202 5.182187 4.731848 3.447360 3.918320 2.170249 3.453446 1.094185 2.193696 2.586791 6.549132 8.419117 7.304750 7.857236 8.717310 9.686249 8.684506 8.973912 10.110974 10.733730 10.434988 5.594672 4.906085 5.014683 2.488180 4.348282 0.000000 8.974572 8.403006 2.048237 9.839161 10.196026 11.169594 11.317765 12.201511 12.508387 8.271738 7.647689 6.128542 5.718128 5.367701 4.432757 3.961914 3.329558 1.099973 9.387848 10.678300 9.354784 11.081127 11.636210 11.736354 10.997793 11.943114 13.161527 13.306397 12.997523 8.195432 8.029601 6.598752 6.054121 4.491303 3.680602 0.000000 8.256651 7.362618 2.133932 9.202958 9.811491 10.389138 10.990749 11.508425 12.019566 7.336754 6.639099 5.196231 5.123765 4.221206 4.094773 2.871566 2.775933 1.107667 8.743997 10.292859 9.116752 10.143721 10.860626 11.557065 10.695030 11.247627 12.387196 12.860021 12.507629 7.312213 6.816052 6.125487 4.747476 4.523816 2.376544 1.804663 0.000000 7.781679 6.971765 2.133938 8.499344 8.964843 9.798124 9.993358 10.746331 11.132648 7.019013 6.646830 5.203252 5.125543 4.229626 4.094132 2.878557 2.777892 1.107645 7.925102 9.570252 8.180482 9.665554 10.375905 10.498511 9.580460 10.395806 11.699354 11.884242 11.712517 7.350572 7.040749 6.124738 4.751651 4.520029 2.384481 1.804679 1.809107 0.000000 0.9909174 0.1448042 0.1394519 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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 9295 LenP2D= 29608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.31D-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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.837429797714 -807.879648862444 -0.042219064730 -808.099796150307 -0.220147287863 -807.154828122126 0.944968028180 -808.101277282161 -0.946449160035 -808.208107896180 -0.106830614019 -808.210044779081 -0.001936882901 -808.210229751151 -0.000184972070 -808.210281868214 -0.000052117063 -808.210288802108 -0.000006933894 -808.210438753167 -0.000149951059 -808.210438994650 -0.000000241483 -808.210439029286 -0.000000034636 -808.210439185750 -0.000000156464 -808.210439203386 -0.000000017636 -808.210439204401 -0.000000001015 -808.210439204511 -0.000000000110 -808.210439204506 0.000000000005 -808.210439205 18 8.049780946432e+02 -4.422598130722e+03 1.540656255202e+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. -2.85622076e-01 4.33308313e-02 -1.45405930e-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 -0.001869066 -0.018059876 0.001388850 0.010904960 0.066261589 -0.018645486 0.009770016 -0.005957913 -0.004413145 0.002480795 -0.007063862 0.002514196 -0.000582735 -0.001499507 -0.004548077 0.001205775 0.007950907 0.002356252 -0.004387505 -0.006130051 -0.006257301 -0.006301911 0.006111487 0.002898513 -0.007141583 0.000695667 -0.002128635 -0.007280635 -0.049470058 0.022263877 -0.002027515 -0.006564755 0.017327996 -0.002421209 -0.000562171 0.003649107 -0.003787645 -0.004637541 0.002253713 -0.004328111 0.008337387 0.002191967 -0.000204950 0.000832686 -0.000139544 0.003188362 0.003178047 -0.002392799 0.000699230 -0.012783017 0.000760956 0.006115714 -0.012040607 -0.002136638 -0.004333158 -0.000365464 0.001027199 -0.001069199 0.003166233 0.001502273 0.001049769 0.001619142 -0.000363312 0.000258254 -0.000599245 -0.001480985 -0.000360773 -0.003304714 -0.002139167 -0.000183392 -0.000519784 -0.000508284 0.000222628 0.001876049 -0.000353577 0.000600633 -0.000223958 -0.001714093 -0.000192905 0.000527603 0.000499940 -0.000934943 0.000389614 -0.000626223 0.000972174 -0.001116705 0.001562084 0.001613162 0.007407721 -0.004395094 -0.001178524 0.001350951 -0.003868679 -0.002688452 -0.002974890 0.001673058 -0.000282542 -0.000089327 0.000463217 0.003105965 -0.002700290 -0.001407056 0.003406696 0.005018610 -0.002029884 0.004321482 0.006592705 -0.002743009 0.003271253 0.008108207 0.003652325 -0.001630115 0.007239129 -0.005694533 0.066261589 0.009411744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.222056954980 -808.222384431075 -0.000327476095 -808.222382805948 0.000001625127 -808.222253376729 0.000129429220 -808.222252062088 0.000001314640 -808.222253920470 -0.000001858381 -808.222253936056 -0.000000015586 -808.222253973763 -0.000000037707 -808.222253977981 -0.000000004218 -808.222253978150 -0.000000000170 -808.222253978165 -0.000000000015 -808.222253978 11 8.041679321130e+02 -4.400716007876e+03 1.530185175592e+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. (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 -18.797608 -18.789498 -18.753089 -10.022463 -9.961060 -9.951887 -9.949135 -9.912743 -9.912168 -9.904518 -9.904044 -9.902281 -9.899947 -9.895520 -9.894540 -9.894200 -9.892568 -9.892416 -0.998363 -0.964669 -0.922014 -0.776848 -0.756285 -0.714073 -0.679343 -0.674923 -0.671941 -0.654873 -0.616294 -0.563180 -0.551635 -0.550499 -0.523767 -0.499908 -0.496312 -0.476461 -0.441575 -0.432565 -0.426116 -0.419808 -0.410243 -0.403163 -0.398620 -0.394235 -0.388844 -0.376332 -0.373288 -0.369137 -0.357446 -0.345012 -0.341803 -0.336002 -0.330100 -0.322425 -0.311984 -0.306662 -0.301980 -0.290712 -0.280007 -0.276483 -0.274271 -0.271405 -0.268869 -0.243800 -0.225808 -0.219870 -0.187086 -0.044669 -0.035938 -0.017895 0.045814 0.054878 0.089161 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1.138301 1.150094 1.158184 1.177495 1.189413 1.192123 1.211890 1.231996 1.286440 1.298923 1.346320 1.389435 1.418740 1.441141 1.473157 1.674488 1.779077 1.787394 22.281914 22.440956 22.462858 22.513658 22.543730 22.573388 22.579150 22.599938 22.629003 22.653901 22.664887 22.668209 22.682096 22.714577 22.786073 41.534161 41.546178 41.561687 29.115366 29.116558 29.117159 15.957132 15.957259 15.959551 15.958374 15.956022 15.954721 15.955141 15.954807 15.954583 15.954610 15.958566 15.958477 15.956913 15.956932 15.958556 2.482201 2.538901 2.804620 1.521007 1.373152 1.566002 1.583342 1.591779 1.416117 1.602302 1.700915 1.640813 1.427571 1.407844 1.578140 1.197670 1.554756 1.411847 1.415459 1.309885 1.262439 1.341382 1.162346 1.715880 1.176315 1.135958 1.149549 1.490637 1.209975 1.417600 1.409716 1.349595 1.419120 1.188820 1.161472 1.517238 1.620264 1.531787 1.132704 1.620645 1.369203 2.014794 1.460632 1.439136 1.613826 2.101140 1.400253 2.116003 1.730483 2.129569 1.400683 1.796936 1.884986 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2.640124 2.770050 2.735455 2.677797 2.764128 2.724992 2.598305 2.722441 2.706742 2.810372 2.755734 2.697147 2.807552 2.898293 2.975922 2.888814 2.981382 5.118986 5.227549 5.367170 57.409856 57.404560 57.417464 57.390994 57.406765 57.411761 57.408181 57.412327 57.401601 57.370821 57.377234 57.384523 57.388609 57.397195 57.383034 105.848092 105.842027 105.841547 8.041679321130D+02 PT4478.200S Thu Jan 4 17:40:43 2018 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 -0.268947 -0.222304 -0.261439 0.017467 -0.454600 -0.445055 -0.401555 -0.406413 -0.393133 0.275911 -0.686903 0.469322 -0.419595 -0.356281 -0.361584 -0.373087 0.323309 -0.540958 0.247670 0.213384 0.216748 0.235448 0.209570 0.205760 0.198626 0.201800 0.205429 0.205318 0.192158 0.245509 0.236836 0.236983 0.265083 0.255596 0.245863 0.242822 0.222276 0.222968 0.00000 -9.95189 -9.94913 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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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0.00017 0.00641 0.00399 -0.02002 0.01065 0.00101 0.00832 0.04778 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 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 1.13243 0.85923 0.95181 0.91031 1.05343 1.18301 1.17274 0.25341 0.36984 0.38940 1.13253 0.85917 0.97449 0.85782 1.23229 1.05164 1.09450 0.43240 0.23003 0.38793 1.13233 0.85936 0.94534 0.90150 1.07840 1.13878 1.21146 0.27227 0.33748 0.39154 1.17449 0.81402 0.74685 0.55456 0.77204 0.91620 0.84183 0.00534 0.07373 0.05721 1.17427 0.81421 0.72373 0.63430 0.89345 0.87854 0.89651 0.13351 0.13571 0.16350 1.17428 0.81422 0.72448 0.62743 0.86277 0.92183 0.88360 0.07919 0.20124 0.14553 1.17430 0.81427 0.72278 0.62594 0.85697 0.91186 0.88415 0.07826 0.17892 0.14915 1.17430 0.81426 0.72244 0.63219 0.87858 0.88487 0.89009 0.13081 0.13943 0.13360 1.17430 0.81429 0.72300 0.62796 0.88468 0.88036 0.88780 0.13716 0.12602 0.13207 1.17468 0.81392 0.80888 0.25111 0.81915 0.83555 0.76913 0.06406 0.05805 0.12172 1.17419 0.81412 0.72124 0.74003 0.86852 0.94444 0.89379 0.11066 0.23586 0.16447 1.17438 0.81404 0.75204 0.39356 0.84849 0.91589 0.82136 -0.01652 -0.24105 0.08786 1.17441 0.81406 0.75343 0.54340 0.87381 0.92523 0.80847 0.14951 0.13234 0.21545 1.17439 0.81400 0.75039 0.57442 0.86444 0.94241 0.80392 0.09840 0.16184 0.18249 1.17435 0.81411 0.74953 0.54156 0.87605 0.92659 0.82482 0.11061 0.14156 0.19170 1.17432 0.81413 0.74636 0.52453 0.88770 0.91104 0.83789 0.12745 0.09916 0.22523 1.17448 0.81404 0.77669 0.32112 0.77704 0.95531 0.79324 0.02767 -0.08475 0.12733 1.17435 0.81432 0.74816 0.68639 0.88384 0.82051 0.93057 0.17043 0.12831 0.18155 0.51238 0.25550 0.51153 0.28320 0.51327 0.26948 0.51322 0.25236 0.51133 0.28815 0.51483 0.27913 0.51309 0.28909 0.51278 0.28676 0.51451 0.27986 0.51480 0.28209 0.51301 0.29614 0.51015 0.25420 0.50655 0.25573 0.51618 0.24974 0.51307 0.23209 0.51175 0.23927 0.51568 0.24480 0.51317 0.24282 0.51175 0.26779 0.51171 0.26710 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 -0.275593 -0.252804 -0.268458 0.043730 -0.447742 -0.434564 -0.396615 -0.400567 -0.387634 0.283757 -0.667342 0.449965 -0.390115 -0.366695 -0.350881 -0.347799 0.317845 -0.538433 0.232125 0.205264 0.217254 0.234413 0.200523 0.206042 0.197815 0.200460 0.205634 0.203119 0.190854 0.235655 0.237721 0.234080 0.254832 0.248982 0.239516 0.244008 0.220457 0.221190 0.00000 -2.24978589e-01 -2.08052663e-02 -2.87311413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5718 -0.0529 -0.7303 0.9290 -88.4330 -109.6927 -104.3100 9.2686 -4.0499 -3.7650 12.3789 -8.8808 -3.4981 9.2686 -4.0499 -3.7650 71.5714 -89.9147 -64.9705 23.9341 34.6239 -67.7921 13.7983 -18.5725 -26.1108 -9.4007 -8094.3615 -789.0583 -901.8978 520.4430 -214.4300 273.1717 -111.8502 26.5823 -87.7344 -1576.5649 -1581.6696 -285.1148 -80.9136 29.9683 104.6836 0 -808.222254 7.403E-9 3.094E-5 9.2034372,-6.6026485,-2.6007887,6.8910027,-3.0110196,-2.7991557 C01 [X(C15H20O3)] -0.2249786 -0.0208053 -0.2873114 @ -0.000014032 -0.000103137 0.000027669 -0.000018362 -0.000131570 0.000048434 -0.000022091 -0.000022952 -0.000003536 -0.000065227 0.000044387 -0.000041477 0.000022101 0.000007479 0.000034633 0.000053061 -0.000020477 0.000032407 -0.000013140 0.000032043 -0.000011563 0.000006774 0.000003847 -0.000010877 0.000001425 -0.000002369 0.000008536 0.000083089 0.000193657 -0.000082659 -0.000016527 -0.000022015 0.000005120 -0.000018269 0.000033935 0.000006811 -0.000016561 -0.000023365 -0.000010345 -0.000002073 -0.000019501 0.000010842 0.000007614 -0.000026474 -0.000013185 0.000021470 -0.000013040 -0.000012259 0.000005200 0.000006373 0.000001867 0.000008022 0.000020385 0.000008145 0.000008080 0.000004738 -0.000000400 0.000000711 0.000004838 -0.000008884 -0.000004514 0.000001950 -0.000004285 -0.000006887 -0.000001317 0.000009411 -0.000007867 0.000009124 -0.000010165 -0.000006317 0.000017742 -0.000006363 0.000009303 0.000013365 0.000007200 0.000004866 0.000016306 0.000004384 -0.000006978 0.000009563 -0.000003320 -0.000001151 0.000017314 -0.000002108 -0.000009263 0.000010139 -0.000008579 0.000008116 -0.000005481 0.000009024 -0.000007547 -0.000017921 0.000012814 -0.000001175 -0.000003866 -0.000005944 -0.000003695 -0.000007264 0.000008978 -0.000004864 -0.000001908 -0.000008183 0.000003559 -0.000008428 0.000003555 -0.000001700 -0.000000523 0.000002471 0.000003037 -0.000010860 -0.000002956 0.000001810 -0.000004719 0.000004790 228.1586999999999 AuxInfo=1/0/N:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230183 EM64L-G09RevD.01 4-Jan-2018 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:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32466.inp" -scrdir="/scratch/" chk=000230183-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 000230183 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| 0.000214 0.000053 0.077742 0.028005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.303770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.1406479422 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:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336876 0.000000 7.131597 6.828319 0.000000 1.505910 2.791543 8.118831 0.000000 2.435758 4.198788 8.462365 1.534149 0.000000 2.489620 3.334735 9.442515 1.539008 2.552576 0.000000 3.823761 5.190341 9.702729 2.527286 1.550193 2.985768 0.000000 3.858749 4.518787 10.568052 2.531006 2.988475 1.549838 2.554420 0.000000 4.323284 5.513144 10.853409 2.962716 2.560203 2.557458 1.548460 1.547891 0.000000 1.393416 1.254631 6.503075 2.472958 3.686553 3.223778 4.952857 4.618290 5.384167 0.000000 2.407074 2.472038 5.775167 3.812680 4.779340 4.536630 6.199597 6.014172 6.691729 1.526231 0.000000 3.355579 3.197648 4.246317 4.652354 5.416284 5.676184 6.836898 7.044214 7.592451 2.525421 1.529337 0.000000 3.988473 4.435917 3.686898 5.299695 5.706792 6.463268 7.183584 7.798170 8.103304 3.581268 2.562700 1.419078 0.000000 4.242001 3.302682 3.764102 5.303428 6.198210 6.316104 7.476529 7.573696 8.244603 3.161183 2.562222 1.415338 2.434922 0.000000 5.208827 5.449938 2.384733 6.390120 6.687818 7.661458 8.089668 8.911432 9.149069 4.771135 3.862307 2.461419 1.407571 2.820075 0.000000 5.411066 4.572162 2.499821 6.396709 7.117719 7.540744 8.355229 8.717587 9.278375 4.466776 3.867549 2.464715 2.824276 1.412837 2.454293 0.000000 5.818313 5.507596 1.405142 6.876872 7.336405 8.142303 8.637290 9.331079 9.694714 5.133234 4.373703 2.844369 2.443277 2.444299 1.416762 1.417487 0.000000 8.022962 7.343600 1.464180 8.900126 9.356447 10.187973 10.497635 11.244348 11.626346 7.251166 6.649557 5.148160 4.894349 4.300860 3.724609 2.888973 2.452373 0.000000 2.119161 2.439299 7.810381 1.107785 2.192892 2.177340 2.837980 2.825761 3.399023 2.565288 4.027670 4.639343 5.408044 5.001581 6.352166 6.010155 6.619703 8.438214 0.000000 2.628354 4.746980 8.843035 2.163582 1.107823 2.814641 2.189193 3.391853 2.840466 4.012917 4.876550 5.641847 5.800002 6.618603 6.871097 7.583142 7.694211 9.855027 3.094268 0.000000 2.673715 4.365135 7.659471 2.174125 1.105591 3.505495 2.201626 3.990742 3.524038 3.797855 4.731322 5.058430 5.164262 5.804479 5.982863 6.549763 6.629397 8.574042 2.506933 1.783378 0.000000 2.756269 2.826213 9.404295 2.177558 3.503625 1.104888 3.985707 2.197262 3.518921 2.998080 4.306935 5.520741 6.503919 6.015138 7.714219 7.307931 8.069141 10.053485 2.479633 3.814246 4.333032 0.000000 2.679571 3.983056 9.809793 2.165366 2.810148 1.108176 3.383822 2.188356 2.833516 3.581946 4.634156 5.899683 6.565211 6.733675 7.846376 7.993252 8.486676 10.669013 3.082050 2.617713 3.810547 1.789712 0.000000 4.615251 6.177058 10.129562 3.486102 2.185388 3.987401 1.106447 3.516696 2.195132 5.830157 6.961232 7.510730 7.678111 8.217439 8.511643 9.006856 9.143041 10.984285 3.844770 2.509188 2.538709 5.031378 4.204725 0.000000 4.176597 5.105851 9.519555 2.808472 2.185054 3.404379 1.109537 2.838160 2.181447 5.091951 6.430546 6.920928 7.344583 7.362314 8.135063 8.153062 8.514258 10.184633 2.667570 3.100527 2.512006 4.225357 4.072281 1.778289 0.000000 4.207832 4.384480 10.436501 2.810078 3.405608 2.183865 2.839192 1.109495 2.182735 4.748906 6.240867 7.132387 7.970890 7.462692 8.986119 8.538053 9.245903 10.984366 2.651861 4.077920 4.229916 2.504872 3.099558 3.850583 2.672646 0.000000 4.664682 5.197533 11.513268 3.490668 3.990875 2.185626 3.517238 1.106440 2.195287 5.340260 6.677405 7.830763 8.641499 8.367509 9.813440 9.574899 10.240967 12.180642 3.828991 4.214774 5.036657 2.535338 2.511192 4.362963 3.849323 1.777829 0.000000 5.380361 6.395080 11.724086 3.962808 3.519350 3.517851 2.191044 2.191563 1.107005 6.383703 7.738353 8.598555 9.119222 9.174424 10.114463 10.167323 10.605875 12.440578 4.219428 3.852048 4.366253 4.362125 3.846676 2.540654 2.497572 2.500832 2.542173 0.000000 4.508683 6.003103 11.247782 3.385359 2.841511 2.838303 2.181498 2.181293 1.109634 5.686133 6.845223 7.844713 8.264551 8.651072 9.380711 9.728833 10.062319 12.122998 4.085855 2.672520 3.853597 3.849350 2.664005 2.502658 3.093316 3.094433 2.503606 1.780627 0.000000 2.430040 3.313907 6.224996 3.930474 4.659675 4.596631 6.153924 6.106529 6.624234 2.154837 1.101381 2.174488 2.648847 3.464257 4.053116 4.636773 4.867697 7.263016 4.412468 4.509346 4.648476 4.542013 4.443774 6.808734 6.560995 6.511956 6.735431 7.713300 6.605462 0.000000 3.210968 2.693876 6.253481 4.509434 5.643775 4.953326 6.992837 6.447842 7.309977 2.130073 1.105533 2.172817 3.322717 2.824437 4.524291 4.175212 4.866224 7.000831 4.681407 5.727958 5.713159 4.497056 5.032128 7.823779 7.209567 6.654077 6.978317 8.340469 7.454396 1.792833 0.000000 3.878052 4.851705 4.550528 5.236764 5.462656 6.344808 6.987764 7.697540 7.877142 3.793584 2.764961 2.180207 1.096377 3.430905 2.166389 3.920627 3.433375 5.854573 5.558012 5.355173 4.964970 6.507270 6.275121 7.390877 7.305165 8.014466 8.510362 8.923230 7.899006 2.393251 3.593252 0.000000 4.321367 2.801543 4.663658 5.232015 6.334131 6.064566 7.503231 7.275871 8.122521 3.047383 2.760197 2.173221 3.429059 1.096063 3.916043 2.172391 3.435810 4.957410 4.819601 6.830415 6.084828 5.597492 6.576429 8.348728 7.323964 7.077048 7.997024 9.011429 8.594097 3.819334 2.729569 4.338179 0.000000 5.927026 6.432430 2.562931 7.087222 7.187481 8.396950 8.581827 9.617764 9.713976 5.668211 4.749608 3.459985 2.188308 3.914119 1.094221 3.436751 2.166474 4.023737 7.121817 7.284199 6.407667 8.547386 8.509795 8.881207 8.676714 9.744915 10.539063 10.672358 9.884249 4.752398 5.451301 2.515997 5.010058 0.000000 6.212938 5.049251 2.791661 7.070597 7.861404 8.170267 8.997578 9.267550 9.901202 5.182187 4.731847 3.447359 3.918319 2.170248 3.453445 1.094185 2.193695 2.586791 6.549132 8.419117 7.304751 7.857235 8.717309 9.686248 8.684506 8.973912 10.110973 10.733730 10.434987 5.594671 4.906084 5.014683 2.488180 4.348283 0.000000 8.974572 8.403005 2.048238 9.839161 10.196026 11.169595 11.317765 12.201510 12.508387 8.271739 7.647689 6.128542 5.718127 5.367701 4.432757 3.961915 3.329558 1.099974 9.387848 10.678300 9.354785 11.081127 11.636210 11.736354 10.997793 11.943114 13.161527 13.306396 12.997523 8.195432 8.029601 6.598752 6.054122 4.491304 3.680602 0.000000 8.256651 7.362617 2.133932 9.202958 9.811491 10.389137 10.990749 11.508424 12.019566 7.336754 6.639099 5.196231 5.123764 4.221206 4.094773 2.871566 2.775933 1.107666 8.743997 10.292858 9.116752 10.143720 10.860626 11.557064 10.695030 11.247627 12.387195 12.860021 12.507628 7.312213 6.816052 6.125487 4.747476 4.523817 2.376544 1.804663 0.000000 7.781679 6.971765 2.133938 8.499344 8.964843 9.798124 9.993358 10.746331 11.132648 7.019013 6.646830 5.203252 5.125542 4.229626 4.094132 2.878557 2.777891 1.107645 7.925102 9.570252 8.180482 9.665554 10.375904 10.498511 9.580461 10.395806 11.699354 11.884242 11.712516 7.350571 7.040749 6.124738 4.751650 4.520029 2.384481 1.804679 1.809107 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:18,9,7,8,5,6,13,14,15,16,11,12,17,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.1/rA:38OO1OCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s11;s12;s12;s13;s14;s3s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9909175 0.1448042 0.1394519 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= 9295 LenP2D= 29608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.31D-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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.859704393130 -807.853580929274 0.006123463856 -808.065869048757 -0.212288119483 -807.384285053071 0.681583995686 -808.160914048412 -0.776628995342 -808.218853961712 -0.057939913299 -808.222157773901 -0.003303812189 -808.222307250091 -0.000149476190 -808.222335838852 -0.000028588761 -808.222340680462 -0.000004841610 -808.222236675757 0.000104004705 -808.222236842396 -0.000000166639 -808.222236849057 -0.000000006662 -808.222237024229 -0.000000175172 -808.222237055298 -0.000000031069 -808.222237056375 -0.000000001076 -808.222237056407 -0.000000000032 -808.222237056408 0.000000000000 -808.222237056 18 8.041680528404e+02 -4.400716075458e+03 1.530185137619e+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=300908245. 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= 2.70D+02 7.67D+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= 7.30D+01 2.31D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.18D-01 5.37D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.24D-04 1.38D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.54D-08 7.77D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.01D-12 8.48D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.36D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.051 -18.101 142.124 13.127 10.188 147.368 314.037 -48.986 247.134 31.948 42.902 300.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2455.700S Thu Jan 4 17:51:06 2018 -18.79761 -18.78950 -18.75309 -10.02246 -9.96106 -9.95188 -9.94913 -9.91274 -9.91217 -9.90452 -9.90405 -9.90228 -9.89995 -9.89552 -9.89453 -9.89420 -9.89257 -9.89241 -0.99836 -0.96467 -0.92202 -0.77686 -0.75628 -0.71407 -0.67934 -0.67492 -0.67195 -0.65487 -0.61629 -0.56318 -0.55164 -0.55050 -0.52377 -0.49991 -0.49631 -0.47647 -0.44157 -0.43256 -0.42611 -0.41981 -0.41024 -0.40316 -0.39862 -0.39424 -0.38885 -0.37633 -0.37329 -0.36914 -0.35744 -0.34501 -0.34180 -0.33601 -0.33010 -0.32243 -0.31198 -0.30666 -0.30198 -0.29071 -0.28001 -0.27648 -0.27427 -0.27141 -0.26887 -0.24380 -0.22581 -0.21987 -0.18708 -0.04466 -0.03594 -0.01790 0.04581 0.05488 0.08917 0.09338 0.09828 0.10231 0.10405 0.11045 0.11215 0.12170 0.12301 0.12850 0.13460 0.14611 0.15275 0.15789 0.15943 0.16876 0.16967 0.17158 0.17425 0.18068 0.18399 0.18739 0.19022 0.19880 0.19951 0.20516 0.21129 0.21293 0.21389 0.22236 0.22635 0.23289 0.23474 0.24612 0.26516 0.27140 0.29176 0.29347 0.29985 0.30165 0.30225 0.30669 0.31066 0.31881 0.32917 0.33383 0.34094 0.34786 0.35910 0.35942 0.36841 0.36949 0.37281 0.38666 0.39052 0.40039 0.40159 0.41409 0.41589 0.42626 0.42839 0.43850 0.44090 0.45009 0.46095 0.46935 0.47059 0.47696 0.49586 0.50421 0.51454 0.51916 0.53924 0.54934 0.59484 0.59636 0.62882 0.63409 0.65092 0.66648 0.68642 0.68992 0.69980 0.71271 0.77192 0.78134 0.78500 0.79823 0.82448 0.84157 0.84673 0.86342 0.87520 0.88841 0.91519 0.92835 0.95435 0.95833 0.96479 0.96839 0.97531 1.00233 1.02869 1.03840 1.04776 1.05670 1.05975 1.08051 1.08948 1.10617 1.10842 1.11526 1.13831 1.15008 1.15819 1.17750 1.18941 1.19213 1.21187 1.23199 1.28644 1.29891 1.34632 1.38945 1.41870 1.44112 1.47317 1.67451 1.77907 1.78739 22.28191 22.44096 22.46286 22.51366 22.54373 22.57339 22.57914 22.59994 22.62901 22.65390 22.66489 22.66821 22.68210 22.71457 22.78607 41.53416 41.54618 41.56169 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 -0.275549 -0.252820 -0.268455 0.043491 -0.447410 -0.434751 -0.396699 -0.400168 -0.387820 0.283774 -0.667304 0.450178 -0.390185 -0.366888 -0.350923 -0.347866 0.317926 -0.538363 0.232158 0.205201 0.217221 0.234458 0.200569 0.206059 0.197824 0.200377 0.205585 0.203110 0.190863 0.235638 0.237691 0.234115 0.254848 0.248990 0.239518 0.244001 0.220437 0.221166 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 -0.275549 -0.252820 -0.268455 0.275650 -0.024988 0.000275 0.007184 0.005793 0.006153 0.283774 -0.193974 0.450178 -0.156069 -0.112040 -0.101933 -0.108348 0.317926 0.147241 0.00000 2.16848715e-01 2.68694255e-01 -1.19824374e-01 2.22050976e+02 -1.81006053e+01 1.42124309e+02 1.31273592e+01 1.01877605e+01 1.47368036e+02 -18.0394 -4.9972 -0.0003 0.0003 0.0006 8.1895 12.6665 17.5999 25.9176 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 -12.7301 17.5113 25.0194 61.0086 67.5714 92.9166 104.5325 147.9560 187.0569 211.4412 218.5735 230.3582 268.2777 309.5599 321.8952 327.3015 361.2012 411.4404 414.9851 428.0877 437.4818 458.3805 498.9002 513.0403 536.4235 596.9916 634.0361 684.2160 711.5002 762.6766 786.3520 791.0266 811.2000 820.0703 824.6752 844.1445 864.7916 882.1025 896.3904 921.9709 934.0947 937.5709 953.6200 961.9083 988.8309 999.6824 1004.5180 1045.7260 1052.2037 1081.4613 1093.4702 1110.1008 1111.9018 1121.1076 1152.5325 1155.6386 1179.6310 1197.7152 1204.2566 1227.0095 1231.4056 1240.7474 1252.9392 1258.3649 1284.0475 1300.6995 1307.8590 1310.3688 1331.3034 1337.3883 1338.3569 1349.3667 1360.9216 1384.1435 1418.6440 1436.4060 1453.1300 1462.4247 1463.7648 1466.2109 1466.4843 1472.0800 1472.8277 1480.4580 1502.0198 1586.3753 1620.6975 1627.6871 2957.9283 2969.8819 2972.3596 2973.5390 2986.6475 2988.8379 3010.3375 3014.0460 3033.4586 3036.3613 3044.7698 3044.9133 3056.3826 3064.8313 3094.8759 3123.2555 3129.7607 3137.2212 3163.1232 3167.9148 4.1916 3.5201 3.6997 6.1187 4.1748 3.7453 4.4775 4.3834 3.5613 1.9708 1.9223 1.5816 3.4803 3.2776 1.9615 4.3996 3.4959 4.5129 3.2022 2.9134 2.9910 2.0733 3.8850 2.4533 2.4209 4.5079 6.5182 5.4224 3.6004 4.9654 1.9387 1.6261 2.1028 1.5470 3.0648 2.2617 2.4822 1.8798 1.6468 1.7144 2.5961 1.8778 1.9193 1.3842 8.6144 2.8127 2.6997 1.8513 1.0829 1.3310 1.6727 2.6180 1.2608 1.4174 2.3101 1.3433 1.2571 1.5086 2.3798 1.9021 2.8389 1.3183 1.2808 1.2943 1.4678 1.2354 1.3213 1.3719 1.3677 1.5072 1.4631 1.5630 1.4888 5.0783 3.2035 1.1715 1.0970 1.0899 1.0854 1.0502 1.0911 1.0830 1.0730 1.0973 2.4274 7.2013 7.2583 8.4492 1.0330 1.0637 1.0629 1.0631 1.0619 1.0643 1.0824 1.0619 1.0959 1.0982 1.1010 1.1038 1.1021 1.1026 1.1001 1.0992 1.0896 1.0887 1.0946 1.0957 0.0004 0.0006 0.0014 0.0134 0.0112 0.0191 0.0288 0.0565 0.0734 0.0519 0.0541 0.0494 0.1476 0.1851 0.1197 0.2777 0.2687 0.4501 0.3249 0.3146 0.3373 0.2567 0.5697 0.3804 0.4104 0.9466 1.5439 1.4956 1.0739 1.7017 0.7063 0.5995 0.8153 0.6130 1.2281 0.9496 1.0937 0.8618 0.7796 0.8586 1.3346 0.9726 1.0284 0.7546 4.9627 1.6561 1.6050 1.1928 0.7064 0.9172 1.1784 1.9008 0.9184 1.0496 1.8079 1.0570 1.0306 1.2750 2.0334 1.6872 2.5363 1.1957 1.1847 1.2076 1.4259 1.2314 1.3316 1.3879 1.4282 1.5883 1.5441 1.6767 1.6247 5.7323 3.7986 1.4241 1.3648 1.3734 1.3702 1.3302 1.3825 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