Gaussian 09 GINC-KIMIK2068 CBGUSER 000072724 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15113.inp" -scrdir="/scratch/" chk=000072724.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072724 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 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 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 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 (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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 17 17 7 16 16 4 5 6 13 8 12 7 18 19 10 20 21 9 22 11 15 23 12 14 24 11 25 26 27 28 29 30 31 32 16 17 33 34 35 36 37 1.437 1.3641 1.2174 1.5294 1.5605 1.5533 1.5455 1.523 1.3478 1.5264 1.0977 1.0989 1.5273 1.0988 1.0975 1.5211 1.0985 1.5346 1.5316 1.0998 1.5031 1.4888 1.0964 1.5239 1.0964 1.0947 1.0966 1.0984 1.0888 1.0962 1.0927 1.0946 1.4758 1.335 1.0921 1.0959 1.0956 1.085 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 6 3 3 8 3 3 3 7 7 18 3 3 3 10 10 20 1 1 1 5 5 9 4 4 4 11 11 15 7 7 7 12 12 14 6 6 6 11 11 25 8 8 8 10 10 27 4 4 9 3 3 3 30 30 31 9 9 16 8 8 8 33 33 34 1 1 2 14 14 36 1 3 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 5 6 13 6 13 13 8 12 12 7 18 19 18 19 19 10 20 21 20 21 21 5 9 22 9 22 22 11 15 23 15 23 23 12 14 24 14 24 24 11 25 26 25 26 26 10 27 28 27 28 28 9 29 29 30 31 32 31 32 32 16 17 17 33 34 35 34 35 35 2 14 14 36 37 37 110.2847 110.582 110.7883 110.1629 106.7659 109.1895 109.2763 118.9732 121.7537 119.254 114.6431 109.4852 109.3045 109.4274 107.1504 106.4992 114.098 109.7341 110.0109 107.4418 109.1472 106.0731 111.3443 106.7625 106.3699 113.1643 108.5033 110.4881 112.1075 112.412 108.4326 111.9272 105.848 105.6169 114.8575 99.7369 109.802 112.1787 108.2515 111.8938 110.6221 109.1489 110.8518 109.21 110.5438 106.3511 113.0898 110.2833 108.8165 109.5935 108.5566 106.2531 125.5815 118.8767 115.5412 111.0806 112.5348 112.1624 106.2434 107.7732 106.7086 109.2995 128.4602 122.2054 112.8248 110.1244 111.1214 107.0451 108.0529 107.4421 125.9506 106.8555 127.1833 120.6361 121.859 117.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 16 16 16 7 7 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 3 3 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 5 5 5 22 22 22 4 4 4 15 15 15 23 23 23 4 4 4 11 11 11 23 23 23 7 7 14 14 24 24 7 7 12 12 24 24 6 6 6 25 25 25 26 26 26 9 9 17 17 9 9 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 7 7 7 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 5 9 22 2 14 8 12 8 12 8 12 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 30 31 32 30 31 32 30 31 32 11 15 23 11 15 23 9 29 9 29 1 9 22 1 9 22 1 9 22 11 25 26 11 25 26 11 25 26 12 14 24 12 14 24 12 14 24 10 27 28 10 27 28 10 27 28 33 34 35 33 34 35 33 34 35 4 29 4 29 4 29 16 17 16 17 16 17 8 27 28 8 27 28 8 27 28 1 2 1 2 36 37 36 37 147.1114 23.1398 -94.8599 172.0929 -9.026 -158.96 19.4394 -40.7864 137.6129 80.2486 -101.352 -45.165 -168.5657 75.1297 -165.7673 70.832 -45.4726 76.2039 -47.1968 -163.5014 47.0497 -73.5669 170.0942 167.52 46.9034 -69.4355 -74.5081 164.8752 48.5364 165.6749 -75.3449 44.9939 44.0521 163.0323 -76.629 -72.3898 46.5904 166.9291 42.1487 -84.9738 158.6412 -136.2913 96.5862 -19.7988 1.0601 -178.6435 179.4551 -0.2485 -69.3178 50.9468 173.9473 54.1138 174.3784 -62.6211 169.2015 -70.5339 52.4666 -56.0117 -176.1984 66.9834 65.8754 -54.3113 -171.1295 -179.5242 60.289 -56.5292 93.951 -26.1561 -143.7952 -28.8914 -148.9985 93.3624 -150.7866 89.1062 -28.5329 -48.7851 -171.8925 71.9292 78.5972 -44.5102 -160.6884 -166.8245 70.0681 -46.1101 71.1515 -169.3155 -50.3834 -56.0672 63.4658 -177.6021 -170.7874 -51.2543 67.6778 3.3953 -176.8923 116.359 -63.9287 -119.6924 60.02 21.2303 -156.6279 -100.8115 81.3303 137.296 -40.5623 56.402 179.8904 -64.46 176.5521 -59.9595 55.6902 -66.7717 56.7167 172.3664 -8.8602 170.0029 169.1579 -11.9791 -1.1862 178.7863 -178.7971 1.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9530 LenP2D= 32060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.42D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00345 0.00473 0.00568 0.00648 0.00698 0.01031 0.01223 0.01448 0.01589 0.01664 0.02074 0.02374 0.02731 0.02949 0.02977 0.03466 0.03776 0.04077 0.04311 0.04377 0.04524 0.04642 0.04852 0.04890 0.05033 0.05246 0.05331 0.05472 0.05538 0.05609 0.05645 0.05861 0.06024 0.06625 0.06705 0.07047 0.07602 0.07993 0.08231 0.08267 0.08469 0.08812 0.08922 0.09809 0.10423 0.11919 0.14147 0.14466 0.15197 0.15462 0.15794 0.15998 0.16000 0.16000 0.16005 0.16037 0.16055 0.16153 0.17695 0.18943 0.19923 0.20833 0.22873 0.23774 0.24926 0.25895 0.26109 0.26987 0.27227 0.27901 0.28417 0.28602 0.28704 0.29399 0.29633 0.29866 0.30523 0.31687 0.33241 0.33712 0.33792 0.33832 0.33846 0.33885 0.33957 0.33979 0.34065 0.34087 0.34104 0.34132 0.34169 0.34253 0.34461 0.34510 0.34656 0.34930 0.35000 0.35365 0.35452 0.37936 0.46447 0.53728 0.59825 0.96507 RFO step: Lambda=-4.51977263D-07. 1 2 3 0.00115432 0.00000105 0.00000000 0.00000101 0.00000038 0.00000038 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 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.85067 2.67474 2.35170 2.91214 2.94509 2.96041 2.95260 2.90673 2.57487 2.88444 2.09101 2.09727 2.91516 2.09821 2.09475 2.93814 2.09086 2.94074 2.94216 2.09648 2.87899 2.88384 2.09114 2.91757 2.09199 2.09162 2.09327 2.09635 2.07918 2.09074 2.08351 2.08016 2.83875 2.56039 2.08467 2.09058 2.08740 2.07027 2.07114 1.91645 1.91707 1.91323 1.94745 1.87138 1.91198 1.90109 2.08558 2.12833 2.06925 2.02971 1.91295 1.89556 1.90640 1.84664 1.86488 1.98455 1.89985 1.89477 1.88682 1.92907 1.86490 1.93458 1.84277 1.83455 1.99512 1.92119 1.92758 1.94616 1.97277 1.86160 1.94776 1.87825 1.84997 1.96940 1.78955 1.92601 1.94010 1.90751 1.92912 1.92297 1.91169 1.93027 1.91728 1.92570 1.85481 1.95949 1.90746 1.90311 1.93051 1.89398 1.86675 2.21106 2.07604 1.99583 1.91039 1.95195 1.94996 1.87911 1.87745 1.89214 1.89210 2.25868 2.13234 1.96554 1.91498 1.93408 1.87837 1.88004 1.88833 2.13356 1.88990 2.25971 2.13370 2.09181 2.05768 2.50184 0.33240 -1.70615 3.03205 -0.11496 -2.79688 0.33702 -0.74496 2.38895 1.36250 -1.78678 -0.78253 -2.95488 1.29679 -2.86034 1.25049 -0.78101 1.36233 -0.81002 -2.84153 0.85890 -1.24546 3.01379 2.93919 0.83482 -1.18911 -1.27642 2.90240 0.87847 3.02120 -1.18106 0.94358 0.89446 2.97539 -1.18316 -1.14745 0.93348 3.05812 0.75850 -1.45259 2.80444 -2.37567 1.69644 -0.32972 0.03726 -3.12985 -3.11195 0.00412 -1.21741 0.86251 3.04366 0.95830 3.03822 -1.06381 2.96010 -1.24317 0.93798 -1.01976 -3.13070 1.11388 1.09191 -1.01902 -3.05763 3.12734 1.01640 -1.02220 1.68765 -0.40082 -2.45599 -0.44331 -2.53178 1.69624 -2.62108 1.57364 -0.48153 -0.85901 -3.00779 1.24045 1.36566 -0.78312 -2.81807 -2.89485 1.23955 -0.79539 1.22632 -2.96508 -0.88093 -0.98391 1.10788 -3.09116 -3.02381 -0.93202 1.15213 0.00781 -3.10928 2.00710 -1.10998 -2.14205 1.02405 0.34273 -2.81102 -1.76604 1.36339 2.39569 -0.75807 1.00538 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-0.00030 -0.00040 -0.00041 0.00170 -0.00183 0.00155 -0.00198 0.00010 -0.00063 0.00028 -0.00045 2.85070 2.67443 2.35186 2.91213 2.94524 2.96033 2.95259 2.90682 2.57491 2.88467 2.09104 2.09728 2.91532 2.09825 2.09489 2.93815 2.09097 2.94076 2.94227 2.09654 2.87909 2.88419 2.09125 2.91763 2.09206 2.09166 2.09339 2.09644 2.07925 2.09083 2.08363 2.08020 2.83912 2.56030 2.08480 2.09068 2.08747 2.07034 2.07120 1.91667 1.91718 1.91307 1.94737 1.87138 1.91197 1.90124 2.08548 2.12848 2.06920 2.03008 1.91285 1.89542 1.90622 1.84650 1.86505 1.98457 1.89978 1.89474 1.88678 1.92918 1.86489 1.93470 1.84255 1.83454 1.99543 1.92114 1.92739 1.94634 1.97284 1.86142 1.94756 1.87831 1.85003 1.96931 1.78969 1.92600 1.94046 1.90740 1.92883 1.92298 1.91178 1.93013 1.91716 1.92576 1.85490 1.95950 1.90733 1.90324 1.93059 1.89389 1.86674 2.21121 2.07599 1.99575 1.91038 1.95219 1.94994 1.87912 1.87737 1.89200 1.89203 2.25853 2.13256 1.96542 1.91503 1.93428 1.87820 1.88009 1.88831 2.13373 1.88983 2.25958 2.13357 2.09193 2.05769 2.50326 0.33351 -1.70474 3.03355 -0.11669 -2.79726 0.33658 -0.74536 2.38847 1.36212 -1.78723 -0.78127 -2.95358 1.29803 -2.85895 1.25192 -0.77965 1.36356 -0.80876 -2.84033 0.85940 -1.24489 3.01442 2.93972 0.83544 -1.18844 -1.27581 2.90309 0.87921 3.02188 -1.18022 0.94439 0.89506 2.97614 -1.18243 -1.14692 0.93416 3.05877 0.75855 -1.45247 2.80455 -2.37555 1.69661 -0.32954 0.03679 -3.12983 -3.11249 0.00408 -1.21856 0.86138 3.04247 0.95714 3.03709 -1.06501 2.95899 -1.24426 0.93684 -1.01990 -3.13075 1.11375 1.09168 -1.01917 -3.05786 3.12714 1.01629 -1.02240 1.68812 -0.40083 -2.45574 -0.44303 -2.53197 1.69630 -2.62081 1.57343 -0.48148 -0.85865 -3.00744 1.24080 1.36611 -0.78269 -2.81763 -2.89440 1.23999 -0.79495 1.22909 -2.96256 -0.87828 -0.98128 1.11025 -3.08865 -3.02118 -0.92965 1.15464 0.00835 -3.10921 2.00800 -1.10956 -2.14136 1.02427 0.34177 -2.81182 -1.76716 1.36244 2.39467 -0.75892 1.00496 3.14062 -1.09990 3.11258 -1.03494 1.00772 -1.13126 1.00440 3.04706 -0.15263 2.97949 2.99992 -0.15115 0.02207 -3.11929 -3.13298 0.00885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000032 0.006902 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.963723e-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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 17 17 7 16 16 4 5 6 13 8 12 7 18 19 10 20 21 9 22 11 15 23 12 14 24 11 25 26 27 28 29 30 31 32 16 17 33 34 35 36 37 1.5085 1.4154 1.2445 1.541 1.5585 1.5666 1.5625 1.5382 1.3626 1.5264 1.1065 1.1098 1.5426 1.1103 1.1085 1.5548 1.1064 1.5562 1.5569 1.1094 1.5235 1.5261 1.1066 1.5439 1.107 1.1068 1.1077 1.1093 1.1003 1.1064 1.1025 1.1008 1.5022 1.3549 1.1032 1.1063 1.1046 1.0955 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 6 3 3 8 3 3 3 7 7 18 3 3 3 10 10 20 1 1 1 5 5 9 4 4 4 11 11 15 7 7 7 12 12 14 6 6 6 11 11 25 8 8 8 10 10 27 4 4 9 3 3 3 30 30 31 9 9 16 8 8 8 33 33 34 1 1 2 14 14 36 1 3 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 5 6 13 6 13 13 8 12 12 7 18 19 18 19 19 10 20 21 20 21 21 5 9 22 9 22 22 11 15 23 15 23 23 12 14 24 14 24 24 11 25 26 25 26 26 10 27 28 27 28 28 9 29 29 30 31 32 31 32 32 16 17 17 33 34 35 34 35 35 2 14 14 36 37 37 109.8042 109.84 109.6198 111.5808 107.2222 109.5481 108.9247 119.4951 121.9441 118.5594 116.2937 109.6041 108.6073 109.2286 105.8044 106.8498 113.7066 108.8531 108.5621 108.1067 110.5275 106.8507 110.8432 105.5827 105.1117 114.312 110.0762 110.4424 111.5065 113.0313 106.6621 111.5982 107.6158 105.9955 112.838 102.5336 110.352 111.1594 109.2925 110.5305 110.1778 109.532 110.5961 109.8521 110.3343 106.2726 112.2705 109.2892 109.0403 110.6103 108.5168 106.9567 126.6846 118.9485 114.3526 109.4574 111.8386 111.7248 107.6652 107.57 108.4118 108.4092 129.413 122.1741 112.6173 109.7203 110.8145 107.6228 107.7183 108.1931 122.2441 108.2833 129.4718 122.2519 119.8519 117.8962 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 16 7 7 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 3 3 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 5 5 5 22 22 22 4 4 4 15 15 15 23 23 23 4 4 4 11 11 11 23 23 23 7 7 14 14 24 24 7 7 12 12 24 24 6 6 6 25 25 25 26 26 26 9 9 17 17 9 9 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 7 7 7 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 5 9 22 2 14 8 12 8 12 8 12 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 30 31 32 30 31 32 30 31 32 11 15 23 11 15 23 9 29 9 29 1 9 22 1 9 22 1 9 22 11 25 26 11 25 26 11 25 26 12 14 24 12 14 24 12 14 24 10 27 28 10 27 28 10 27 28 33 34 35 33 34 35 33 34 35 4 29 4 29 4 29 16 17 16 17 16 17 8 27 28 8 27 28 8 27 28 1 2 1 2 36 37 36 143.3451 19.0454 -97.7554 173.7237 -6.5869 -160.2497 19.3098 -42.6829 136.8766 78.0657 -102.3748 -44.8357 -169.3024 74.3008 -163.8852 71.6481 -44.7487 78.0559 -46.4108 -162.8076 49.2116 -71.3598 172.6776 168.4029 47.8315 -68.1311 -73.1335 166.2951 50.3325 173.1019 -67.6695 54.0633 51.2485 170.4772 -67.7901 -65.7443 53.4844 175.2171 43.4586 -83.227 160.6826 -136.1158 97.1986 -18.8918 2.1347 -179.3273 -178.3018 0.2362 -69.7523 49.4183 174.3891 54.9066 174.0772 -60.952 169.601 -71.2284 53.7424 -58.4282 -179.3759 63.8208 62.562 -58.3857 -175.1891 179.1833 58.2356 -58.5678 96.695 -22.9652 -140.7177 -25.4 -145.0602 97.1873 -150.1768 90.163 -27.5895 -49.2177 -172.3337 71.0725 78.2463 -44.8696 -161.4634 -165.8628 71.0212 -45.5726 70.2629 -169.8864 -50.4736 -56.3741 63.4766 -177.1106 -173.2514 -53.4007 66.0121 0.4474 -178.1484 114.9984 -63.5974 -122.7307 58.6735 19.6371 -161.0598 -101.1864 78.1167 137.2628 -43.434 57.6038 179.9741 -62.9893 178.3597 -59.27 57.7666 -64.7994 57.5708 174.6074 -8.8425 170.8172 171.7935 -8.5467 1.2588 -178.6863 -179.5223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300561 0.000000 3.122901 5.010019 0.000000 3.551119 4.971034 1.529419 0.000000 2.447711 4.675618 1.560513 2.540154 0.000000 4.560632 6.543260 1.553327 2.537378 2.499296 0.000000 1.436969 3.472756 2.598332 2.941394 1.526364 3.890126 0.000000 4.979506 6.149639 2.629725 1.523038 3.933411 2.982948 4.464137 0.000000 2.374758 3.592914 3.028358 2.536402 2.543664 4.346467 1.521119 3.912766 0.000000 5.685741 7.406077 2.585133 2.944271 3.891786 1.527335 5.124931 2.551756 5.279259 0.000000 5.924622 7.405921 3.010727 2.536471 4.322651 2.508914 5.257285 1.534555 4.964346 1.523929 0.000000 3.256270 4.378933 2.515010 1.347786 2.838860 3.696624 2.548590 2.478394 1.503092 4.252554 3.665270 0.000000 3.028920 4.574057 1.545480 2.521332 2.531632 2.527122 3.225851 3.326359 3.835368 3.194717 3.841650 3.428340 0.000000 2.281731 2.414926 4.052788 3.544387 3.644864 5.528647 2.301364 4.792317 1.488781 6.383963 6.055701 2.482994 4.388753 0.000000 5.345886 6.097330 3.401928 2.538512 4.832923 3.894652 5.228663 1.531566 4.734600 3.241688 2.540840 3.379047 3.405023 5.234717 0.000000 1.364075 1.217388 4.023132 3.974722 3.576516 5.554950 2.298844 5.279599 2.418052 6.498775 6.474092 3.328159 3.888020 1.475847 5.481535 0.000000 3.542366 2.935608 5.267861 4.518868 4.932193 6.713351 3.585461 5.559127 2.543854 7.446659 6.919985 3.305090 5.602863 1.335030 5.914391 2.461828 0.000000 2.658652 4.939767 2.186996 3.478278 1.097709 2.812766 2.156232 4.782337 3.479690 4.283398 5.019686 3.886915 2.660123 4.375390 5.536015 3.978754 5.696559 0.000000 3.359780 5.547764 2.185554 2.902121 1.098915 2.598096 2.127589 4.169174 2.841854 3.998058 4.331347 3.111924 3.467369 4.169563 5.324908 4.384486 5.352198 1.760044 0.000000 4.954080 7.034127 2.184698 2.892131 2.613204 1.098831 3.997362 3.381172 4.373369 2.132199 2.763964 3.823621 3.469615 5.723798 4.577432 5.945294 6.860777 3.028762 2.233499 0.000000 4.795505 6.855969 2.187289 3.481758 2.805973 1.097547 4.285256 3.986305 5.042092 2.153374 3.455847 4.598259 2.673692 6.141720 4.692347 5.940220 7.399418 2.676000 2.992755 1.754948 0.000000 2.039965 3.895234 3.523465 3.936163 2.144957 4.621526 1.098536 5.451081 2.165718 5.967509 6.145061 3.436223 4.191114 2.796306 6.302792 2.811155 3.916558 2.486582 2.385538 4.548963 4.908434 0.000000 5.541425 6.529622 3.507152 2.142102 4.595794 3.879541 4.919374 1.099844 4.053818 3.448227 2.118095 2.561377 4.324706 4.899621 2.112413 5.652001 5.441336 5.553923 4.683999 4.049613 4.938915 5.838115 0.000000 3.251165 4.420931 3.752631 3.215129 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6.217190 3.455847 6.805844 7.037018 5.172690 4.143094 2.567994 3.757102 6.100938 2.338297 5.179334 2.435678 3.057417 1.755930 0.000000 4.155239 4.869172 3.500545 2.102246 3.912645 4.542159 3.521411 2.644664 2.203652 4.843284 3.940909 1.088820 4.344362 2.845919 3.447766 3.939612 3.236612 4.971660 4.077826 4.611681 5.518982 4.315880 2.280342 2.527958 5.764902 5.277342 4.660229 3.974585 0.000000 3.110723 4.793064 2.192891 3.469673 2.658402 2.881585 3.443167 4.355584 4.408781 3.766670 4.682650 4.288550 1.096168 4.921389 4.466706 4.185699 6.197633 2.318903 3.615593 3.775746 2.605683 4.222582 5.362278 5.306762 4.565845 3.497658 5.486790 5.303509 5.278249 0.000000 4.069992 5.379441 2.208363 2.924691 3.488914 2.696347 4.271659 3.215446 4.711550 2.830358 3.552989 4.028186 1.092689 5.248841 2.961828 4.799737 6.378211 3.612592 4.304701 3.765802 2.815196 5.259099 4.285500 5.646299 3.764318 2.244924 4.138421 4.429023 4.799671 1.750894 0.000000 2.521338 3.626106 2.205206 2.684856 2.935332 3.489977 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.83288 0.88042 0.12710 0.17662 0.10814 1.17439 0.81411 0.75208 0.66063 0.88568 0.87254 0.87417 0.23039 0.17434 0.28081 0.51561 0.24929 0.51599 0.26546 0.51910 0.27995 0.51915 0.26524 0.52291 0.22422 0.52225 0.25445 0.51604 0.22672 0.51893 0.26588 0.52056 0.26717 0.51916 0.27224 0.51898 0.27210 0.52023 0.23952 0.51524 0.25824 0.51930 0.27023 0.51451 0.23485 0.51848 0.25827 0.51581 0.26388 0.51437 0.25421 0.51793 0.25132 0.51245 0.22174 3.2919 -0.9828 3.9270 5.2176 -109.7774 -98.2067 -104.5906 4.8756 -12.4580 1.3913 -5.5859 5.9849 -0.3990 4.8756 -12.4580 1.3913 11.9176 -1.3393 17.6998 -14.5334 -17.9305 38.7096 2.2395 0.8501 9.7370 -2.5152 -3634.6425 -1071.9303 -678.8436 48.5067 -85.2304 5.9315 -18.3729 -2.1600 -6.1305 -733.7844 -759.1853 -291.5928 10.8275 -7.7892 6.2575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330585 0.000000 3.187164 5.062873 0.000000 3.621901 5.030889 1.541038 0.000000 2.498798 4.740026 1.558472 2.536505 0.000000 4.640902 6.612253 1.566581 2.539727 2.515700 0.000000 1.508511 3.578069 2.620338 2.960593 1.526379 3.915066 0.000000 5.054882 6.190861 2.659867 1.538175 3.953421 3.007065 4.497964 0.000000 2.439896 3.669842 3.089618 2.580290 2.588696 4.408375 1.554796 3.958046 0.000000 5.765644 7.456607 2.603295 2.955720 3.917067 1.542634 5.161659 2.574180 5.348683 0.000000 6.020986 7.472136 3.049275 2.557876 4.358166 2.531093 5.303278 1.556174 5.032568 1.543910 0.000000 3.326832 4.456514 2.540336 1.362563 2.841786 3.711839 2.564599 2.495295 1.523497 4.279059 3.693803 0.000000 3.107629 4.630015 1.562451 2.566571 2.549433 2.546199 3.287844 3.369469 3.927294 3.197385 3.882002 3.494915 0.000000 2.365177 2.486384 4.122800 3.588363 3.724733 5.606718 2.403347 4.816359 1.526063 6.449710 6.113993 2.515623 4.484215 0.000000 5.421388 6.118004 3.441479 2.581447 4.864397 3.935495 5.283406 1.556925 4.795685 3.265290 2.574756 3.427491 3.447338 5.255994 0.000000 1.415412 1.244466 4.079351 4.016709 3.641850 5.628442 2.392867 5.308148 2.456298 6.557318 6.534677 3.367551 3.965215 1.502202 5.501514 0.000000 3.645433 3.024575 5.334380 4.548754 5.033556 6.785714 3.717976 5.545433 2.605796 7.490412 6.946865 3.335159 5.684859 1.354902 5.879465 2.501995 0.000000 2.697858 5.002222 2.193263 3.489017 1.106516 2.841220 2.160252 4.816446 3.528410 4.318187 5.067386 3.903144 2.674498 4.464393 5.579366 4.053035 5.811342 0.000000 3.418249 5.627892 2.182735 2.883518 1.109826 2.599466 2.117614 4.177749 2.875581 4.018013 4.352423 3.095220 3.487741 4.249683 5.351899 4.456416 5.462368 1.779893 0.000000 5.026482 7.100591 2.193434 2.864174 2.629976 1.110323 4.000866 3.379229 4.405178 2.162680 2.768035 3.799413 3.495901 5.781642 4.602050 6.007718 6.919255 3.068898 2.228435 0.000000 4.852450 6.912425 2.188273 3.489353 2.797040 1.108495 4.288346 4.028120 5.091243 2.192654 3.500986 4.612104 2.681849 6.215334 4.753745 6.006981 7.473778 2.672118 2.971306 1.781891 0.000000 2.090469 4.011181 3.558696 3.967781 2.171056 4.660421 1.106435 5.498755 2.200740 6.020285 6.206094 3.462055 4.256510 2.909758 6.368597 2.912188 4.087103 2.504556 2.405184 4.571471 4.918361 0.000000 5.586232 6.539886 3.529536 2.139007 4.599399 3.908403 4.921679 1.109411 4.053837 3.496427 2.167354 2.538385 4.364563 4.871807 2.146335 5.638899 5.370475 5.573617 4.677124 4.046033 4.983570 5.854318 0.000000 3.319650 4.495485 3.852029 3.290251 3.157125 4.954738 2.199695 4.557662 1.106583 5.924471 5.501277 2.158602 4.897252 2.176667 5.584954 3.313662 2.879480 4.093567 3.068640 4.707598 5.667550 2.378092 4.463770 0.000000 6.719372 8.507900 3.550171 3.979098 4.684774 2.178797 6.035179 3.529014 6.286717 1.107033 2.184038 5.255826 4.155720 7.468223 4.227160 7.588009 8.518399 4.971677 4.617445 2.479054 2.514470 6.801971 4.322513 6.766425 0.000000 5.832958 7.335078 2.895283 3.330130 4.340430 2.192279 5.509327 2.867060 5.758453 1.106837 2.190067 4.690954 2.910261 6.662507 2.997260 6.582957 7.699765 4.616175 4.684932 3.090538 2.532782 6.443397 3.898760 6.484966 1.771239 0.000000 6.983485 8.273844 4.065492 3.505283 5.439673 3.500706 6.352561 2.188048 5.999737 2.194240 1.107709 4.580673 4.679206 6.982287 2.696175 7.410989 7.715897 6.116451 5.459199 3.777267 4.357052 7.283461 2.567087 6.473844 2.528027 2.524535 0.000000 6.335894 7.917035 3.426755 2.886925 4.440845 2.777840 5.380771 2.186022 5.039510 2.168448 1.109343 3.787675 4.572338 6.283012 3.504249 6.874254 7.083003 5.215359 4.157979 2.551263 3.783334 6.154559 2.396890 5.289305 2.486971 3.091881 1.781694 0.000000 4.229288 4.947194 3.535732 2.125655 3.928635 4.564553 3.548068 2.658967 2.216755 4.874457 3.967651 1.100257 4.418331 2.855252 3.495113 3.969782 3.228450 4.999859 4.074057 4.591245 5.544365 4.351231 2.245409 2.548659 5.820809 5.287858 4.680837 3.999322 0.000000 3.305385 4.987512 2.194758 3.514105 2.709558 2.821914 3.583933 4.373595 4.569428 3.676993 4.657686 4.388409 1.106372 5.126982 4.493068 4.398999 6.399314 2.363894 3.645423 3.744096 2.505558 4.365953 5.387206 5.484084 4.452959 3.371368 5.462543 5.280688 5.384623 0.000000 4.124069 5.369183 2.222273 2.904312 3.519837 2.755405 4.312435 3.179850 4.744779 2.842420 3.553722 4.019513 1.102545 5.262624 2.899245 4.813137 6.354268 3.677627 4.337923 3.823271 2.921295 5.316938 4.248016 5.712423 3.782767 2.219369 4.137967 4.440640 4.784186 1.783252 0.000000 2.477669 3.610777 2.219502 2.795368 2.876475 3.521689 3.074162 3.714681 3.597588 4.150488 4.575343 3.358525 1.100772 3.790397 3.590245 3.089368 4.931577 3.074072 3.923979 4.368252 3.734873 4.069912 4.570511 4.666909 5.168161 3.839457 5.341128 5.264543 4.217266 1.780740 1.787164 0.000000 5.379631 6.169771 3.312245 2.956159 4.816433 3.691521 5.402870 2.227558 5.221744 2.983437 2.832232 4.007517 2.920633 5.668862 1.103159 5.634950 6.441078 5.336849 5.422476 4.559921 4.299445 6.494480 3.092101 6.106503 3.925187 2.374057 2.958174 3.894605 4.312364 3.851959 2.105675 3.194204 0.000000 6.513270 7.106925 4.443034 3.521639 5.884367 4.711085 6.330455 2.193231 5.736831 3.753682 2.845610 4.295778 4.491438 6.188328 1.106285 6.527720 6.677111 6.614094 6.279166 5.303288 5.542573 7.401624 2.428355 6.440739 4.539938 3.478769 2.525656 3.734121 4.157344 5.498902 3.827716 4.672776 1.783195 0.000000 5.049917 5.363075 3.760248 2.778176 5.002643 4.608988 5.105063 2.205993 4.476604 4.206221 3.536319 3.241686 3.616413 4.631796 1.104606 4.872418 5.110546 5.745786 5.599115 5.266102 5.403601 6.192639 2.528599 5.325391 5.228932 3.928053 3.748522 4.354324 3.192634 4.699829 3.244224 3.414448 1.782925 1.790836 0.000000 4.509865 4.117828 5.760471 4.773680 5.497754 7.095506 4.276598 5.622784 2.919464 7.719280 6.991622 3.453365 6.323852 2.149461 6.095239 3.512229 1.095538 6.384851 5.741401 7.099456 7.886111 4.594198 5.239839 2.857135 8.703795 8.035282 7.717276 6.999434 3.055733 7.104816 6.940627 5.683926 6.803008 6.779481 5.380768 0.000000 4.067698 2.761925 6.105140 5.396891 5.830561 7.613506 4.475422 6.342675 3.573202 8.293159 7.796910 4.281962 6.224643 2.124921 6.462343 2.719384 1.095999 6.502339 6.369543 7.840921 8.240335 4.810285 6.209629 3.925879 9.351842 8.392848 8.520779 8.024570 4.175749 6.895997 6.861274 5.340501 6.960623 7.242955 5.579261 1.877491 0.000000 0.8807488 0.3339003 0.3024154 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9509 LenP2D= 31901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.637123017030 -732.772476245150 -0.135353228120 -732.875876020798 -0.103399775648 -732.094582657479 0.781293363319 -732.959154059963 -0.864571402484 -733.025799105727 -0.066645045764 -733.035049249221 -0.009250143494 -733.035313734258 -0.000264485036 -733.035412566383 -0.000098832125 -733.035425150875 -0.000012584492 -733.035683537085 -0.000258386211 -733.035683750883 -0.000000213798 -733.035683953785 -0.000000202902 -733.035684314005 -0.000000360220 -733.035684367109 -0.000000053104 -733.035684368213 -0.000000001104 -733.035684368464 -0.000000000251 -733.035684368477 -0.000000000013 -733.035684368472 0.000000000005 -733.035684368 19 7.303731732348e+02 -4.292788959427e+03 1.536334493446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29511738e+00 -3.86651098e-01 1.54499749e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0.003369258 0.032590987 -0.027979929 -0.026014194 0.004030112 -0.036604139 -0.002675728 0.007241306 0.002491860 0.010214370 0.004246784 0.003310438 -0.000309781 -0.004860202 -0.006052914 0.002102250 -0.000441384 -0.000022346 0.026808472 0.018043709 0.024877265 0.000074544 -0.003206747 0.001503646 0.001477245 -0.004267100 0.010729958 0.001095346 0.001471177 -0.000209687 0.004065786 0.000754622 0.002279330 -0.000261339 -0.000381959 0.000540599 -0.000510680 -0.000221137 -0.006936397 -0.007190962 -0.009984477 0.003800270 0.000506616 -0.003172357 -0.006494260 0.004750230 -0.019738998 0.017509556 -0.007360862 -0.014323261 0.004529562 0.000017280 0.005073424 -0.002446761 0.001203188 -0.001672390 0.005929419 -0.001482328 -0.000398603 0.007556220 -0.002346494 0.006946494 -0.002911677 -0.004099503 0.001920475 0.005002740 -0.004967631 -0.004403504 0.004069955 -0.003012700 -0.001519034 0.006005379 0.006345111 0.003194285 0.001321255 0.000159846 0.000150647 -0.008013359 0.004096796 -0.005945821 -0.002865940 0.000269889 0.000482863 0.007403489 -0.001910487 -0.006985885 0.001449845 -0.002140154 0.006142013 0.000721051 0.007321918 -0.003230859 -0.002557766 -0.004661119 -0.000744426 -0.000731925 0.000748602 0.005741990 -0.004881495 0.005081447 -0.005050060 -0.000577777 -0.005541871 -0.001311926 -0.001925993 -0.000188413 -0.006054179 0.005690867 -0.005033951 -0.000116579 -0.005510336 0.036604139 0.008644777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.048802758960 -733.048851341567 -0.000048582607 -733.049084940473 -0.000233598906 -733.049083092012 0.000001848461 -733.049085944752 -0.000002852739 -733.049085939141 0.000000005611 -733.049086112500 -0.000000173359 -733.049086126131 -0.000000013632 -733.049086126389 -0.000000000258 -733.049086126592 -0.000000000203 -733.049086126599 -0.000000000007 -733.049086127 11 7.292839487833e+02 -4.257393112777e+03 1.519377486466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798889 -18.755299 -10.022776 -9.969773 -9.936884 -9.932481 -9.921418 -9.919070 -9.910254 -9.907890 -9.905218 -9.903189 -9.894544 -9.893187 -9.893096 -9.883481 -9.877436 -0.998796 -0.933974 -0.785788 -0.757193 -0.727075 -0.704817 -0.680305 -0.663738 -0.626305 -0.606586 -0.591264 -0.567064 -0.551726 -0.528781 -0.505235 -0.488398 -0.458049 -0.442966 -0.433980 -0.423763 -0.414170 -0.405114 -0.392613 -0.383502 -0.376166 -0.373833 -0.371793 -0.366485 -0.360470 -0.347566 -0.343455 -0.335730 -0.331794 -0.323147 -0.320283 -0.306928 -0.300424 -0.287823 -0.286048 -0.280003 -0.270496 -0.259714 -0.249517 -0.239734 -0.224263 -0.210914 -0.090102 -0.024321 0.023992 0.049305 0.072400 0.080364 0.089261 0.093547 0.099707 0.106464 0.110220 0.117408 0.121430 0.124576 0.128062 0.134485 0.138677 0.140791 0.147377 0.154547 0.160318 0.162262 0.170719 0.176433 0.182774 0.187199 0.191686 0.195817 0.201006 0.202932 0.205716 0.216494 0.220830 0.222886 0.232480 0.241288 0.243100 0.246618 0.264559 0.269878 0.276118 0.282747 0.285189 0.291067 0.301472 0.308066 0.318834 0.323865 0.333778 0.344049 0.349740 0.356118 0.364005 0.378660 0.380146 0.387267 0.396212 0.405614 0.410292 0.415377 0.421638 0.432570 0.444133 0.453586 0.453922 0.459691 0.466665 0.474987 0.487617 0.511745 0.522393 0.525627 0.534370 0.546078 0.552444 0.570804 0.586145 0.592600 0.598491 0.611154 0.628460 0.641861 0.667461 0.694483 0.730366 0.740430 0.784824 0.798367 0.800458 0.819509 0.836094 0.844942 0.879922 0.896998 0.908484 0.915160 0.930058 0.941487 0.950597 0.985341 0.996963 1.012158 1.015538 1.046234 1.059565 1.072707 1.084877 1.096179 1.102031 1.112945 1.132090 1.154701 1.158391 1.174288 1.176474 1.188214 1.204095 1.215790 1.234750 1.251980 1.274665 1.332010 1.336390 1.357540 1.390114 1.438006 1.492451 1.534866 1.681375 1.806480 22.346482 22.432546 22.520612 22.549580 22.571620 22.597914 22.613532 22.656137 22.662317 22.674658 22.676199 22.689232 22.692026 22.755643 22.775386 41.527132 41.563927 29.115393 29.116989 15.956070 15.958589 15.954339 15.956052 15.959141 15.955144 15.955241 15.958287 15.955724 15.954492 15.957170 15.958386 15.957234 15.956737 15.955662 2.454100 2.718518 1.426969 1.505658 1.433293 1.484850 1.560390 1.485175 1.446502 1.397675 1.632139 1.494435 1.448964 1.274783 1.524172 1.506243 1.152891 1.217866 1.193093 1.165526 1.196828 1.239421 1.198451 1.457347 1.190238 1.536341 1.187235 1.304239 1.337773 1.177657 1.439474 1.131702 1.325637 1.275938 1.476690 1.589829 1.271104 1.290364 1.589058 1.159760 1.554903 1.349744 1.838877 1.747942 2.233762 1.437769 1.741568 1.520256 2.024114 2.157970 1.170531 1.151798 1.086090 1.237162 1.218176 1.324326 1.118233 1.054400 1.556976 1.188978 1.394650 1.156484 1.186766 1.305662 1.183161 1.335847 1.258866 1.409618 1.243212 1.236050 1.226643 1.144788 1.241387 1.421803 1.325287 1.289083 1.434625 1.755909 1.456885 1.322212 1.520371 1.387584 1.513402 1.448267 1.542014 1.337942 1.381244 1.385901 1.634595 1.550927 1.669503 1.542073 1.356948 1.635562 1.870203 1.605285 1.559931 1.864135 2.071702 1.617524 1.957667 1.867046 2.214997 2.230872 2.447546 2.240818 2.263396 2.156072 2.168010 2.385648 1.891943 2.002428 1.907718 2.441696 1.940727 2.534441 1.928284 2.377023 1.991119 1.884199 1.970969 2.720560 2.098927 2.022034 1.832196 1.907626 2.104832 2.193769 2.091404 1.925836 2.062045 2.218503 2.518340 2.522602 2.680255 2.383173 2.577862 2.274260 2.800249 2.807622 2.768409 3.014164 2.994742 2.978169 2.805206 3.057427 3.053736 3.029796 3.010235 3.028446 2.992552 2.769881 2.912848 2.774887 2.772346 2.832167 2.831328 2.726733 2.743291 2.721502 2.666359 2.772565 2.755479 2.734332 2.677339 2.871829 2.857848 2.876549 2.931864 2.922571 2.944709 2.861973 3.263667 3.272456 5.007652 5.263951 57.409752 57.413333 57.390221 57.416743 57.408006 57.404947 57.393533 57.403425 57.393939 57.391858 57.390073 57.386452 57.385815 57.400182 57.403070 105.847685 105.840084 7.292839487833D+02 PT2396.200S Wed Jun 7 14:15:55 2017 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 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 -0.193927 -0.194091 0.245924 0.512921 -0.542427 -0.474624 -0.145924 -0.280870 -0.300255 -0.464336 -0.427913 -0.511033 -0.765031 0.360399 -0.737331 0.089649 -0.719140 0.235101 0.218547 0.200951 0.215604 0.252863 0.223298 0.257245 0.215196 0.212264 0.208595 0.208919 0.240255 0.226528 0.210466 0.250640 0.223248 0.220312 0.231419 0.230744 0.265814 0.00000 -9.93248 -9.92142 -9.91907 -9.91025 -9.90789 -9.90522 -9.90319 -9.89454 -9.89319 -9.89310 -9.88348 -9.87744 -0.99880 -0.93397 -0.78579 -0.75719 -0.72708 -0.70482 -0.68031 -0.66374 -0.62631 -0.60659 -0.59126 -0.56706 -0.55173 -0.52878 -0.50523 -0.48840 -0.45805 -0.44297 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0.89700 0.90848 0.91516 0.93006 0.94149 0.95060 0.98534 0.99696 1.01216 1.01554 1.04623 1.05957 1.07271 1.08488 1.09618 1.10203 1.11294 1.13209 1.15470 1.15839 1.17429 1.17647 1.18821 1.20409 1.21579 1.23475 1.25198 1.27467 1.33201 1.33639 1.35754 1.39011 1.43801 1.49245 1.53487 1.68137 1.80648 22.34648 22.43255 22.52061 22.54958 22.57162 22.59791 22.61353 22.65614 22.66232 22.67466 22.67620 22.68923 22.69203 22.75564 22.77539 41.52713 41.56393 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13246 0.85918 0.95566 0.91353 1.14150 1.16306 1.08988 0.34520 0.34535 0.28647 1.13254 0.85913 0.97989 0.84851 1.04811 1.25627 1.06829 0.31527 0.43054 0.26829 1.17436 0.81386 0.71861 0.57986 0.86267 0.85190 0.85899 -0.01597 -0.01244 -0.04797 1.17447 0.81385 0.75191 0.42472 0.88953 0.88629 0.77209 -0.06359 -0.27194 0.11809 1.17427 0.81410 0.72296 0.65693 0.85766 0.90600 0.90845 0.05815 0.20798 0.20671 1.17432 0.81413 0.72195 0.65544 0.85149 0.89553 0.90312 0.05782 0.17924 0.19458 1.17448 0.81393 0.74151 0.62410 0.89248 0.91179 0.72754 0.12379 0.07798 0.04488 1.17432 0.81403 0.71842 0.66226 0.86133 0.88548 0.87052 0.08527 0.11510 0.08843 1.17425 0.81402 0.71853 0.68649 0.87651 0.85997 0.92042 0.06406 0.00303 0.18217 1.17428 0.81422 0.72080 0.63775 0.89099 0.86028 0.90927 0.16821 0.07482 0.19865 1.17431 0.81420 0.72243 0.64411 0.87189 0.87288 0.90665 0.11637 0.09541 0.19767 1.17439 0.81396 0.74040 0.60384 0.87314 0.90840 0.81860 0.13380 0.18910 0.22859 1.17425 0.81419 0.72373 0.72360 0.93593 0.91698 0.85216 0.23051 0.23235 0.13986 1.17444 0.81397 0.76050 0.36444 0.85218 0.89001 0.83376 -0.02531 0.00854 -0.04588 1.17427 0.81428 0.72533 0.69745 0.92401 0.91309 0.86262 0.24045 0.23303 0.13700 1.17462 0.81389 0.80241 0.26079 0.77372 0.81374 0.86171 0.12877 0.17550 0.10363 1.17442 0.81415 0.75169 0.67068 0.86095 0.87587 0.87494 0.22382 0.17114 0.28125 0.51134 0.25768 0.51089 0.27782 0.51422 0.29260 0.51467 0.27692 0.51831 0.23718 0.51818 0.26780 0.51185 0.24040 0.51427 0.27505 0.51545 0.27801 0.51454 0.28297 0.51419 0.28222 0.51568 0.25653 0.51135 0.27381 0.51540 0.27981 0.51074 0.23074 0.51412 0.26858 0.51145 0.27203 0.51048 0.26034 0.51209 0.25446 0.50714 0.23348 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 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 -0.232281 -0.206852 0.216131 0.504579 -0.513223 -0.447621 -0.132467 -0.275165 -0.299437 -0.449270 -0.415927 -0.484212 -0.743562 0.373342 -0.721546 0.091212 -0.698917 0.230985 0.211297 0.193172 0.208414 0.244508 0.214012 0.247756 0.210676 0.206535 0.202487 0.203594 0.227791 0.214842 0.204795 0.258516 0.217299 0.216522 0.229185 0.233448 0.259381 0.00000 1.30056778e+00 -4.77312887e-01 1.59390267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3057 -1.2132 4.0513 5.3677 -110.3821 -98.0526 -104.9784 5.8820 -12.9627 1.6545 -5.9111 6.4184 -0.5074 5.8820 -12.9627 1.6545 13.8026 -3.5437 17.9628 -15.0144 -21.4982 38.6644 2.5937 0.3919 10.1993 -3.0348 -3701.7116 -1111.0881 -704.0116 47.9294 -90.2509 6.1398 -18.3042 -8.5216 -4.1571 -746.4125 -773.6231 -302.3350 14.0085 -11.3091 3.2389 0 -733.0490861 6.806E-9 6.049E-5 -4.3947515,4.7719589,-0.3772074,4.3731183,-9.6374484,1.2300778 C01 [X(C15H20O2)] 1.3005678 -0.4773129 1.5939027 @ -0.000041328 -0.000188237 -0.000010452 -0.000106901 -0.000071016 -0.000214363 0.000064140 0.000053616 -0.000002827 -0.000036766 -0.000001929 0.000014598 0.000029343 0.000026907 -0.000011527 -0.000051067 -0.000021785 0.000002738 0.000067495 0.000091022 -0.000028802 0.000042956 0.000040837 0.000020821 0.000040394 -0.000010607 0.000031924 0.000021770 -0.000008083 -0.000011963 0.000004803 0.000019877 -0.000012410 0.000044693 0.000036602 -0.000011312 -0.000003224 -0.000017092 0.000023589 -0.000143354 -0.000247154 0.000042362 -0.000014222 -0.000033787 0.000004475 0.000062089 0.000330712 0.000153616 0.000082684 0.000020056 -0.000010442 -0.000024662 0.000003896 -0.000037369 0.000003908 -0.000017273 0.000014104 -0.000008957 -0.000000404 0.000020568 -0.000015718 0.000067628 -0.000020930 -0.000036782 -0.000011537 0.000052461 -0.000010379 -0.000006160 0.000021760 -0.000023720 -0.000012047 0.000044027 0.000027291 0.000014801 0.000011221 -0.000011855 0.000017512 -0.000029415 0.000029624 -0.000033419 -0.000029073 0.000019502 0.000022928 0.000032765 -0.000000212 -0.000039526 0.000006546 -0.000025111 0.000037422 -0.000001740 0.000007981 -0.000007900 -0.000035373 -0.000022616 -0.000007718 -0.000012706 0.000037062 0.000022842 -0.000022940 0.000032369 -0.000030884 -0.000012366 -0.000024519 -0.000002745 -0.000021996 0.000015169 -0.000022140 0.000042868 -0.000031880 -0.000015215 -0.000002436 212.15929999999992 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000072724 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15699.inp" -scrdir="/scratch/" chk=000072724-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072724 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 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 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 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 (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| 0.000308 0.000066 0.023366 0.006343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.521394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.6825618056 210 488 210 63 63 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 37 37 37 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 0 212.15929999999992 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330586 0.000000 3.187164 5.062873 0.000000 3.621901 5.030888 1.541038 0.000000 2.498798 4.740026 1.558472 2.536505 0.000000 4.640902 6.612253 1.566581 2.539728 2.515701 0.000000 1.508510 3.578069 2.620338 2.960593 1.526378 3.915066 0.000000 5.054882 6.190861 2.659867 1.538175 3.953421 3.007065 4.497964 0.000000 2.439896 3.669842 3.089618 2.580290 2.588695 4.408376 1.554796 3.958046 0.000000 5.765644 7.456607 2.603296 2.955721 3.917068 1.542634 5.161659 2.574180 5.348683 0.000000 6.020986 7.472136 3.049275 2.557876 4.358165 2.531092 5.303277 1.556173 5.032567 1.543910 0.000000 3.326832 4.456514 2.540336 1.362563 2.841785 3.711840 2.564599 2.495295 1.523497 4.279059 3.693802 0.000000 3.107628 4.630014 1.562450 2.566571 2.549432 2.546200 3.287843 3.369470 3.927294 3.197386 3.882002 3.494915 0.000000 2.365178 2.486384 4.122800 3.588363 3.724732 5.606718 2.403347 4.816359 1.526063 6.449710 6.113992 2.515623 4.484215 0.000000 5.421389 6.118004 3.441480 2.581448 4.864398 3.935495 5.283407 1.556926 4.795686 3.265290 2.574757 3.427492 3.447338 5.255995 0.000000 1.415412 1.244466 4.079351 4.016709 3.641850 5.628442 2.392867 5.308148 2.456298 6.557318 6.534677 3.367550 3.965215 1.502202 5.501514 0.000000 3.645434 3.024575 5.334380 4.548753 5.033556 6.785714 3.717976 5.545434 2.605796 7.490412 6.946865 3.335160 5.684858 1.354901 5.879465 2.501994 0.000000 2.697858 5.002221 2.193263 3.489017 1.106516 2.841220 2.160251 4.816446 3.528410 4.318188 5.067385 3.903144 2.674498 4.464393 5.579366 4.053035 5.811341 0.000000 3.418249 5.627892 2.182736 2.883518 1.109826 2.599466 2.117615 4.177750 2.875581 4.018013 4.352422 3.095220 3.487741 4.249683 5.351900 4.456416 5.462368 1.779893 0.000000 5.026482 7.100591 2.193434 2.864174 2.629976 1.110324 4.000866 3.379229 4.405178 2.162681 2.768035 3.799413 3.495901 5.781642 4.602051 6.007719 6.919255 3.068898 2.228435 0.000000 4.852450 6.912425 2.188273 3.489353 2.797040 1.108495 4.288345 4.028120 5.091242 2.192654 3.500985 4.612104 2.681849 6.215333 4.753745 6.006981 7.473778 2.672118 2.971305 1.781891 0.000000 2.090469 4.011182 3.558697 3.967782 2.171056 4.660422 1.106436 5.498755 2.200740 6.020286 6.206093 3.462055 4.256510 2.909758 6.368598 2.912188 4.087103 2.504557 2.405185 4.571472 4.918361 0.000000 5.586232 6.539886 3.529536 2.139008 4.599399 3.908403 4.921680 1.109411 4.053837 3.496427 2.167354 2.538386 4.364563 4.871807 2.146335 5.638899 5.370475 5.573617 4.677125 4.046033 4.983570 5.854319 0.000000 3.319650 4.495485 3.852028 3.290251 3.157125 4.954739 2.199696 4.557662 1.106582 5.924471 5.501276 2.158601 4.897251 2.176666 5.584954 3.313662 2.879480 4.093567 3.068640 4.707598 5.667550 2.378092 4.463771 0.000000 6.719372 8.507899 3.550171 3.979098 4.684774 2.178796 6.035179 3.529013 6.286717 1.107033 2.184037 5.255826 4.155721 7.468222 4.227160 7.588009 8.518398 4.971677 4.617445 2.479054 2.514470 6.801971 4.322512 6.766425 0.000000 5.832958 7.335078 2.895283 3.330131 4.340431 2.192279 5.509327 2.867060 5.758453 1.106837 2.190068 4.690955 2.910262 6.662507 2.997260 6.582957 7.699765 4.616175 4.684932 3.090538 2.532782 6.443398 3.898760 6.484966 1.771239 0.000000 6.983485 8.273844 4.065493 3.505283 5.439673 3.500706 6.352561 2.188048 5.999737 2.194240 1.107710 4.580674 4.679206 6.982287 2.696175 7.410989 7.715898 6.116451 5.459199 3.777267 4.357052 7.283462 2.567087 6.473844 2.528027 2.524536 0.000000 6.335895 7.917035 3.426756 2.886926 4.440845 2.777840 5.380771 2.186023 5.039510 2.168448 1.109343 3.787675 4.572339 6.283012 3.504250 6.874255 7.083004 5.215359 4.157979 2.551262 3.783333 6.154559 2.396891 5.289305 2.486971 3.091881 1.781694 0.000000 4.229289 4.947194 3.535732 2.125655 3.928634 4.564553 3.548068 2.658967 2.216756 4.874457 3.967650 1.100257 4.418331 2.855251 3.495113 3.969782 3.228450 4.999859 4.074058 4.591245 5.544365 4.351231 2.245409 2.548658 5.820809 5.287859 4.680837 3.999322 0.000000 3.305385 4.987512 2.194758 3.514105 2.709558 2.821914 3.583932 4.373595 4.569429 3.676994 4.657685 4.388410 1.106372 5.126983 4.493068 4.398999 6.399314 2.363894 3.645424 3.744097 2.505559 4.365954 5.387206 5.484084 4.452959 3.371368 5.462543 5.280689 5.384623 0.000000 4.124069 5.369183 2.222273 2.904312 3.519837 2.755404 4.312434 3.179849 4.744779 2.842420 3.553722 4.019513 1.102545 5.262624 2.899245 4.813137 6.354268 3.677626 4.337923 3.823271 2.921295 5.316938 4.248016 5.712422 3.782767 2.219369 4.137967 4.440640 4.784186 1.783252 0.000000 2.477669 3.610777 2.219502 2.795368 2.876475 3.521690 3.074162 3.714681 3.597588 4.150488 4.575343 3.358526 1.100772 3.790398 3.590246 3.089368 4.931577 3.074072 3.923980 4.368253 3.734874 4.069913 4.570511 4.666910 5.168161 3.839457 5.341129 5.264544 4.217267 1.780740 1.787164 0.000000 5.379632 6.169771 3.312245 2.956159 4.816433 3.691521 5.402870 2.227558 5.221745 2.983437 2.832232 4.007518 2.920634 5.668862 1.103159 5.634950 6.441078 5.336849 5.422476 4.559922 4.299445 6.494480 3.092101 6.106502 3.925187 2.374057 2.958174 3.894606 4.312365 3.851959 2.105676 3.194204 0.000000 6.513270 7.106925 4.443034 3.521639 5.884367 4.711085 6.330455 2.193231 5.736831 3.753682 2.845611 4.295778 4.491438 6.188328 1.106285 6.527720 6.677111 6.614094 6.279166 5.303288 5.542573 7.401625 2.428355 6.440739 4.539938 3.478769 2.525657 3.734122 4.157344 5.498901 3.827716 4.672776 1.783195 0.000000 5.049918 5.363075 3.760248 2.778176 5.002643 4.608988 5.105063 2.205993 4.476604 4.206221 3.536319 3.241686 3.616413 4.631796 1.104606 4.872418 5.110546 5.745786 5.599115 5.266102 5.403601 6.192640 2.528599 5.325391 5.228932 3.928053 3.748522 4.354324 3.192634 4.699829 3.244224 3.414448 1.782925 1.790836 0.000000 4.509866 4.117828 5.760471 4.773680 5.497754 7.095506 4.276598 5.622785 2.919464 7.719281 6.991622 3.453365 6.323852 2.149460 6.095240 3.512229 1.095539 6.384851 5.741401 7.099457 7.886112 4.594198 5.239840 2.857136 8.703795 8.035282 7.717277 6.999435 3.055733 7.104816 6.940628 5.683927 6.803009 6.779482 5.380769 0.000000 4.067699 2.761925 6.105140 5.396890 5.830561 7.613506 4.475422 6.342675 3.573203 8.293159 7.796910 4.281962 6.224642 2.124921 6.462343 2.719384 1.095999 6.502339 6.369543 7.840922 8.240335 4.810285 6.209629 3.925879 9.351842 8.392848 8.520779 8.024570 4.175749 6.895997 6.861274 5.340501 6.960623 7.242955 5.579262 1.877491 0.000000 C15H20O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,17,13,10,11,6,12,5,8,14,9,4,7,16,3,2,1/CRV:2.3,7.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s4;s7;s6;s8s10;s4s9;s3;s9;s8;s1s2s14;s14;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;s15;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8807487 0.3339003 0.3024154 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= 10153 NPrTT= 51138 LenC2= 9509 LenP2D= 31901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.668675406981 -732.792029382027 -0.123353975046 -732.853930324067 -0.061900942040 -732.249337824738 0.604592499329 -732.997301559612 -0.747963734874 -733.043103586868 -0.045802027256 -733.048561058306 -0.005457471438 -733.048775010106 -0.000213951801 -733.048813242293 -0.000038232187 -733.048815621829 -0.000002379535 -733.049073048082 -0.000257426253 -733.049073370294 -0.000000322212 -733.049073284471 0.000000085823 -733.049073835396 -0.000000550925 -733.049073864404 -0.000000029008 -733.049073866471 -0.000000002067 -733.049073866608 -0.000000000137 -733.049073866625 -0.000000000018 -733.049073866628 -0.000000000003 -733.049073867 19 7.292839981416e+02 -4.257393091372e+03 1.519377457558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140740. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 2.35D+02 7.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 6.07D+01 1.78D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 1.83D-01 3.75D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 5.36D-05 7.09D-04. 59 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.59D-09 6.52D-06. 4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.30D-13 7.24D-08. 3 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 3.92D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.680 -18.986 154.027 0.846 -4.597 134.569 298.842 -51.745 276.603 -1.436 -18.437 252.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.400S Wed Jun 7 14:28:13 2017 -18.79889 -18.75530 -10.02278 -9.96977 -9.93688 -9.93248 -9.92142 -9.91907 -9.91026 -9.90789 -9.90522 -9.90320 -9.89454 -9.89319 -9.89310 -9.88348 -9.87744 -0.99880 -0.93397 -0.78579 -0.75719 -0.72708 -0.70482 -0.68030 -0.66374 -0.62631 -0.60659 -0.59126 -0.56706 -0.55173 -0.52878 -0.50523 -0.48840 -0.45805 -0.44297 -0.43398 -0.42376 -0.41417 -0.40511 -0.39261 -0.38350 -0.37617 -0.37383 -0.37179 -0.36649 -0.36047 -0.34757 -0.34345 -0.33573 -0.33180 -0.32315 -0.32028 -0.30693 -0.30043 -0.28782 -0.28605 -0.28000 -0.27050 -0.25971 -0.24952 -0.23973 -0.22426 -0.21092 -0.09010 -0.02432 0.02399 0.04930 0.07240 0.08036 0.08926 0.09355 0.09971 0.10646 0.11022 0.11740 0.12143 0.12457 0.12806 0.13448 0.13867 0.14079 0.14737 0.15454 0.16032 0.16226 0.17072 0.17643 0.18277 0.18719 0.19168 0.19581 0.20100 0.20293 0.20571 0.21649 0.22083 0.22288 0.23247 0.24128 0.24310 0.24662 0.26455 0.26988 0.27612 0.28274 0.28518 0.29106 0.30147 0.30806 0.31883 0.32386 0.33378 0.34405 0.34973 0.35611 0.36400 0.37866 0.38014 0.38726 0.39620 0.40561 0.41029 0.41537 0.42163 0.43257 0.44413 0.45359 0.45391 0.45969 0.46667 0.47498 0.48762 0.51174 0.52240 0.52563 0.53436 0.54607 0.55244 0.57080 0.58614 0.59261 0.59850 0.61116 0.62846 0.64186 0.66748 0.69448 0.73037 0.74045 0.78483 0.79837 0.80046 0.81951 0.83609 0.84496 0.87992 0.89700 0.90848 0.91515 0.93005 0.94149 0.95059 0.98534 0.99697 1.01215 1.01554 1.04623 1.05956 1.07271 1.08488 1.09618 1.10203 1.11295 1.13209 1.15470 1.15839 1.17429 1.17647 1.18822 1.20409 1.21579 1.23475 1.25198 1.27466 1.33201 1.33639 1.35754 1.39011 1.43801 1.49245 1.53487 1.68137 1.80648 22.34648 22.43254 22.52061 22.54958 22.57162 22.59791 22.61353 22.65614 22.66232 22.67466 22.67620 22.68923 22.69203 22.75564 22.77538 41.52713 41.56393 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 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 -0.232283 -0.206854 0.216288 0.504535 -0.513230 -0.447645 -0.132466 -0.275184 -0.299396 -0.449366 -0.415877 -0.484177 -0.743685 0.373314 -0.721583 0.091225 -0.698902 0.230977 0.211295 0.193173 0.208423 0.244498 0.214015 0.247758 0.210687 0.206550 0.202484 0.203585 0.227796 0.214854 0.204811 0.258531 0.217305 0.216530 0.229196 0.233444 0.259372 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 O O C C C C C C C C C C C C C C C -0.232283 -0.206854 0.216288 0.504535 -0.070958 -0.046049 0.112033 -0.061170 -0.051638 -0.032129 -0.009808 -0.256381 -0.065489 0.373314 -0.058552 0.091225 -0.206085 0.00000 1.28261148e+00 4.49613830e-01 -1.61638553e+00 1.90679962e+02 -1.89857241e+01 1.54027486e+02 8.45806937e-01 -4.59691157e+00 1.34569444e+02 -18.5744 -2.3890 -0.0004 0.0004 0.0007 8.4942 37.7361 64.6294 94.6710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4844 64.5844 94.6538 117.5348 147.9309 170.6300 193.8346 232.0367 235.6875 247.6412 265.3015 284.5470 293.7018 332.1522 336.4446 348.0741 404.3157 414.4939 451.2742 482.1528 497.1835 557.6536 595.0534 606.4356 616.6263 636.3514 659.8694 674.5490 739.3217 763.1926 783.4744 809.8156 837.6016 838.6626 853.3697 862.3023 878.9105 917.5335 928.4341 936.7098 954.7491 961.3985 982.2772 984.0857 998.6576 1027.9152 1041.2954 1048.9951 1056.4739 1099.6643 1104.4744 1142.0598 1151.0765 1158.4403 1175.0274 1196.4690 1203.9772 1209.6387 1244.3772 1257.1662 1287.1476 1290.6559 1301.2681 1308.0943 1314.7173 1320.1297 1337.5558 1342.9469 1346.8801 1358.7060 1375.2239 1382.0266 1395.0133 1418.3804 1442.5674 1456.8537 1462.3256 1466.2453 1473.2288 1475.5001 1484.3717 1492.5404 1656.7738 1672.1223 1683.2882 2957.0278 2961.0575 2973.5783 2976.7832 2981.9321 2988.7779 2992.1736 2993.6968 3016.0452 3018.2475 3026.8650 3039.4413 3044.7195 3072.4791 3082.0775 3086.5724 3090.7308 3097.8685 3117.7751 3206.6807 4.0437 5.8534 3.4082 2.7908 1.5754 1.7180 2.1531 1.5783 3.3782 3.1806 2.2030 3.3084 2.6787 2.7649 2.8167 2.8907 2.2445 2.4307 3.1616 3.3539 3.4397 3.5316 4.3297 4.8189 2.7042 3.6748 3.3862 2.3973 3.3383 2.7328 2.3816 2.4388 2.2935 3.4856 1.6079 1.6226 2.4046 1.8976 2.3105 2.0879 2.4913 1.8267 1.4417 1.5860 1.6361 2.0850 2.2698 2.4904 1.9906 1.5134 1.7308 2.0706 1.7265 2.5514 1.7251 1.5315 1.9988 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