Gaussian 09 GINC-KIMIK2021 CBGUSER 000081780 EM64L-G09RevD.01 13-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 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9416.inp" -scrdir="/scratch/" chk=000081780.chk nprocshared=4 mem=7GB #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 000081780 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 4 10 4 6 7 8 5 10 13 14 15 16 17 18 19 20 21 22 23 10 11 12 24 25 26 27 28 29 30 1.2334 1.2312 1.5432 1.5337 1.5391 1.5344 1.5208 1.5188 1.0958 1.0918 1.096 1.0963 1.0949 1.0959 1.0963 1.0962 1.096 1.0947 1.0959 1.5289 1.5245 1.5269 1.0967 1.0951 1.0948 1.0957 1.0955 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 1 1 3 4 4 4 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 10 10 10 11 11 12 2 2 5 9 9 9 25 25 26 9 9 9 28 28 29 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 3 5 5 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 24 12 24 24 5 9 9 25 26 27 26 27 27 28 29 30 29 30 30 108.9675 109.4951 110.6788 108.8789 110.3416 108.4511 121.2787 120.7022 118.0165 115.4169 106.9156 110.5686 108.4449 107.7752 107.4344 111.0996 111.0482 112.2291 107.825 107.1776 107.2371 111.3207 111.2675 111.2697 107.6494 107.7165 107.4251 110.9051 112.084 111.2101 107.1543 107.9803 107.2952 110.078 111.2153 107.6871 110.7041 109.3048 107.7572 121.543 121.8544 116.5517 110.9581 110.968 111.2303 107.9486 107.3409 108.2444 110.6868 110.8375 111.5012 108.0821 107.5281 108.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 4 4 13 13 14 14 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 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 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 5 1 5 1 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 13 14 10 13 14 2 9 2 9 2 9 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -120.5756 59.9989 -1.5873 178.9872 117.9169 -61.5086 173.9841 53.9805 -66.0379 54.6118 -65.3918 174.5898 -64.3035 175.693 55.6746 -179.2214 -59.1441 60.6147 -60.1784 59.8989 179.6576 59.9132 179.9905 -60.2507 -54.964 64.7521 -175.1419 -175.658 -55.9419 64.1641 65.1665 -175.1174 -55.0114 61.7073 -59.0004 -175.6546 -118.8638 120.4286 3.7743 2.3926 179.8438 122.2656 -60.2832 -121.72 55.7312 88.2 -89.2426 -34.8703 147.6871 -152.7214 29.836 58.4724 178.4844 -60.9476 -178.1583 -58.1462 62.4217 -59.6128 60.3993 -179.0328 -55.6883 -175.603 63.9657 -178.3987 61.6866 -58.7448 62.1204 -57.7943 -178.2257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5545 LenP2D= 18781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00160 0.00233 0.00283 0.00331 0.00367 0.00445 0.00451 0.01109 0.02715 0.03113 0.04105 0.04525 0.04699 0.04867 0.05008 0.05346 0.05394 0.05471 0.05500 0.05549 0.05564 0.05638 0.05679 0.05693 0.05738 0.05767 0.06155 0.06517 0.09866 0.13720 0.14609 0.15039 0.15524 0.15772 0.15963 0.15998 0.16000 0.16001 0.16005 0.16016 0.16023 0.16038 0.16056 0.16143 0.16194 0.16427 0.16524 0.16619 0.17820 0.21080 0.24293 0.24797 0.25529 0.26743 0.28189 0.28992 0.29261 0.29492 0.29543 0.29964 0.30330 0.30942 0.32919 0.34008 0.34101 0.34106 0.34116 0.34132 0.34145 0.34154 0.34165 0.34190 0.34204 0.34209 0.34234 0.34279 0.34285 0.34316 0.34804 0.35018 0.36926 0.86099 0.91082 RFO step: Lambda=-2.29570816D-08. 1 2 3 0.00134100 0.00000104 0.00000000 0.00000052 0.00000007 0.00000007 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 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 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 2.37873 2.37372 2.92580 2.93508 2.92384 2.95365 2.90111 2.91581 2.09429 2.09195 2.08949 2.08489 2.09008 2.08956 2.08650 2.08416 2.08780 2.09024 2.08921 2.90940 2.94524 2.91838 2.09446 2.09005 2.08733 2.08740 2.08743 2.08810 2.08529 1.94481 1.91203 1.86454 1.91856 1.91170 1.91132 2.12826 2.07463 2.07982 1.98952 1.88331 1.96593 1.86116 1.88818 1.86921 1.90477 1.93912 1.96132 1.89439 1.87550 1.88659 1.91957 1.93395 1.93923 1.89510 1.90087 1.87385 1.93847 1.95901 1.90464 1.89173 1.88806 1.87974 1.88477 1.94152 1.89161 1.93967 1.88638 1.91824 2.13950 2.12659 2.01693 1.95889 1.91639 1.92262 1.88246 1.89082 1.89097 1.94474 1.92644 1.92242 1.88991 1.87989 1.89912 -2.39784 0.77728 -0.27094 2.90419 1.79790 -1.31016 3.13680 1.04854 -1.06780 1.01368 -1.07459 3.09226 -1.08712 3.10780 0.99146 3.08666 -1.10108 0.98059 -1.05395 1.04149 3.12316 1.04708 -3.14066 -1.05899 -1.05080 1.07007 -3.13076 3.12370 -1.03862 1.04374 1.01849 3.13936 -1.06147 1.57180 -0.49182 -2.55136 -1.60229 2.61728 0.55774 -0.06096 3.06125 2.01529 -1.14569 -2.26241 0.85980 1.49620 -1.62616 -0.63668 2.52415 -2.74745 0.41338 1.01582 3.10940 -1.09262 -3.13335 -1.03978 1.04139 -1.02711 1.06647 -3.13555 -1.10431 3.07839 0.98091 3.07811 0.97762 -1.11985 0.99076 -1.10973 3.07598 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00089 -0.00076 -0.00083 -0.00076 -0.00074 -0.00081 -0.00074 -0.00034 -0.00049 -0.00042 -0.00040 -0.00055 -0.00047 -0.00032 -0.00047 -0.00039 -0.00022 -0.00040 -0.00036 -0.00013 -0.00031 -0.00027 0.00007 0.00013 0.00004 0.00011 0.00027 0.00033 0.00165 0.00159 0.00149 0.00143 0.00150 0.00145 -0.00039 -0.00038 -0.00042 -0.00017 -0.00016 -0.00019 -0.00025 -0.00024 -0.00028 -0.00050 -0.00049 -0.00051 -0.00069 -0.00068 -0.00071 -0.00056 -0.00054 -0.00057 -0.00003 0.00001 0.00017 -0.00009 0.00004 -0.00003 0.00008 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00009 -0.00006 0.00001 -0.00001 -0.00009 0.00005 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00006 -0.00004 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00008 -0.00003 -0.00004 -0.00002 0.00003 -0.00002 -0.00008 -0.00002 0.00000 0.00006 0.00003 0.00002 0.00006 0.00001 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0.00017 0.00018 -0.00023 -0.00010 0.00004 -0.00007 0.00006 0.00002 -0.00009 -0.00022 -0.00006 -0.00007 0.00024 0.00014 0.00000 -0.00002 -0.00010 0.00012 -0.00011 -0.00001 0.00010 0.00006 -0.00007 -0.00003 -0.00005 0.00004 0.00005 -0.00010 -0.00001 0.00008 -0.00005 0.00006 0.00002 0.00013 0.00015 -0.00016 -0.00003 -0.00014 0.00003 -0.00015 0.00016 -0.00001 0.00006 -0.00006 0.00004 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00010 0.00000 -0.00007 -0.00005 -0.00039 -0.00046 -0.00028 -0.00035 -0.00040 -0.00047 -0.00051 -0.00031 -0.00045 -0.00078 -0.00058 -0.00072 -0.00066 -0.00046 -0.00061 -0.00112 -0.00119 -0.00119 -0.00086 -0.00093 -0.00093 -0.00091 -0.00097 -0.00098 -0.00062 -0.00077 -0.00069 -0.00071 -0.00086 -0.00078 -0.00058 -0.00072 -0.00064 -0.00011 -0.00023 -0.00015 -0.00004 -0.00016 -0.00009 -0.00010 -0.00002 -0.00015 -0.00006 0.00004 0.00013 0.00243 0.00234 0.00228 0.00220 0.00225 0.00217 -0.00074 -0.00074 -0.00079 -0.00049 -0.00048 -0.00054 -0.00056 -0.00055 -0.00060 -0.00040 -0.00042 -0.00045 -0.00065 -0.00066 -0.00069 -0.00048 -0.00050 -0.00053 2.37869 2.37374 2.92582 2.93503 2.92388 2.95374 2.90128 2.91588 2.09429 2.09191 2.08949 2.08492 2.09009 2.08958 2.08651 2.08415 2.08781 2.09027 2.08921 2.90930 2.94532 2.91827 2.09453 2.09004 2.08733 2.08742 2.08743 2.08811 2.08531 1.94498 1.91220 1.86431 1.91846 1.91174 1.91126 2.12833 2.07465 2.07973 1.98930 1.88325 1.96586 1.86139 1.88831 1.86921 1.90475 1.93903 1.96144 1.89429 1.87549 1.88669 1.91964 1.93389 1.93920 1.89505 1.90091 1.87391 1.93837 1.95900 1.90473 1.89167 1.88812 1.87977 1.88490 1.94167 1.89146 1.93965 1.88624 1.91827 2.13935 2.12675 2.01692 1.95895 1.91633 1.92266 1.88247 1.89080 1.89094 1.94471 1.92648 1.92252 1.88991 1.87982 1.89907 -2.39824 0.77682 -0.27122 2.90384 1.79750 -1.31063 3.13629 1.04823 -1.06825 1.01290 -1.07516 3.09154 -1.08779 3.10733 0.99085 3.08554 -1.10227 0.97940 -1.05481 1.04057 3.12224 1.04617 3.14155 -1.05997 -1.05142 1.06930 -3.13145 3.12299 -1.03947 1.04296 1.01791 3.13864 -1.06211 1.57169 -0.49205 -2.55151 -1.60232 2.61712 0.55766 -0.06106 3.06123 2.01514 -1.14575 -2.26237 0.85993 1.49863 -1.62382 -0.63440 2.52634 -2.74519 0.41555 1.01508 3.10866 -1.09341 -3.13384 -1.04026 1.04086 -1.02767 1.06592 -3.13615 -1.10471 3.07797 0.98046 3.07746 0.97696 -1.12055 0.99028 -1.11023 3.07545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004843 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.234607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 4 10 4 6 7 8 5 10 13 14 15 16 17 18 19 20 21 22 23 10 11 12 24 25 26 27 28 29 30 1.2588 1.2561 1.5483 1.5532 1.5472 1.563 1.5352 1.543 1.1083 1.107 1.1057 1.1033 1.106 1.1057 1.1041 1.1029 1.1048 1.1061 1.1056 1.5396 1.5586 1.5443 1.1083 1.106 1.1046 1.1046 1.1046 1.105 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 1 1 3 4 4 4 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 10 10 10 11 11 12 2 2 5 9 9 9 25 25 26 9 9 9 28 28 29 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 3 5 5 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 24 12 24 24 5 9 9 25 26 27 26 27 27 28 29 30 29 30 30 111.4296 109.5512 106.8302 109.9253 109.5324 109.5108 121.9403 118.8676 119.1648 113.9911 107.9055 112.6394 106.6365 108.1847 107.0976 109.1352 111.1037 112.3752 108.5407 107.4583 108.0935 109.9835 110.8074 111.1099 108.5813 108.9118 107.364 111.0663 112.2429 109.1281 108.388 108.1781 107.7012 107.9893 111.2409 108.3813 111.1351 108.0814 109.907 122.5846 121.8444 115.5613 112.236 109.8012 110.1579 107.8568 108.3358 108.3444 111.4252 110.377 110.1464 108.2839 107.7098 108.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 4 4 13 13 14 14 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 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 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 5 1 5 1 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 13 14 10 13 14 2 9 2 9 2 9 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -137.3863 44.5349 -15.5235 166.3977 103.0119 -75.0668 179.7254 60.0767 -61.1804 58.0795 -61.5693 177.1737 -62.2877 178.0636 56.8065 176.8524 -63.0873 56.1836 -60.387 59.6732 178.9441 59.9932 180.0534 -60.6757 -60.2065 61.3104 -179.3795 178.9747 -59.5084 59.8017 58.3553 179.8722 -60.8177 90.0575 -28.1792 -146.1819 -91.8042 149.9591 31.9564 -3.4927 175.3965 115.4677 -65.6431 -129.6263 49.2629 85.7259 -93.1723 -36.4788 144.623 -157.417 23.6848 58.2022 178.1553 -62.6024 -179.528 -59.5749 59.6674 -58.849 61.104 -179.6537 -63.2724 176.3786 56.202 176.3627 56.0137 -64.1628 56.7662 -63.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018975 0.000000 2.424709 3.956226 0.000000 1.233385 2.834701 1.543211 0.000000 2.397769 2.404030 2.626586 1.520757 0.000000 3.458911 3.838386 1.533725 2.504481 3.091073 0.000000 2.726463 4.853620 1.539095 2.517065 3.934713 2.499746 0.000000 3.466556 5.078100 1.534427 2.531471 3.140248 2.518518 2.493626 0.000000 4.521671 2.416714 5.024737 3.957929 2.592389 4.908691 6.332287 5.555585 0.000000 3.079091 1.231234 3.733361 2.569489 1.518832 3.752357 4.913418 4.531560 1.528917 0.000000 5.472585 3.217285 5.360867 4.672325 3.362145 4.845225 6.760942 5.805890 1.524474 2.502384 0.000000 5.303441 2.852510 6.251508 5.031748 3.841918 6.140618 7.412119 6.934173 1.526855 2.521590 2.510210 0.000000 2.678817 3.105542 3.313354 2.117339 1.095768 4.058964 4.509553 3.505112 2.835268 2.135579 3.855719 3.958161 0.000000 3.279156 3.091980 2.652272 2.161328 1.091783 2.820485 4.153739 2.815394 2.789128 2.123983 3.080457 4.249632 1.763399 0.000000 4.357340 4.892345 2.182594 3.470980 4.132688 1.095979 2.707106 2.810599 5.929244 4.833920 5.716128 7.181728 5.051329 3.746812 0.000000 3.399206 3.335628 2.182163 2.705696 3.336887 1.096262 2.794554 3.479678 4.838616 3.595472 4.819162 5.870913 4.378894 3.316626 1.771590 0.000000 3.945369 3.726251 2.195819 2.820605 2.831109 1.094877 3.474099 2.758552 4.280795 3.397503 3.990223 5.613690 3.812862 2.244960 1.763152 1.764055 0.000000 3.817284 5.751073 2.190072 3.484784 4.790409 2.756491 1.095925 2.746433 7.154449 5.791604 7.413056 8.304584 5.402351 4.816690 2.506566 3.173145 3.748439 0.000000 2.678559 4.552686 2.189679 2.765248 4.208449 2.753572 1.096287 3.464727 6.379279 4.886648 6.843951 7.293732 4.873959 4.582122 3.035199 2.599296 3.790846 1.769587 0.000000 2.679718 5.330782 2.189672 2.777167 4.227444 3.469044 1.096241 2.748565 6.734004 5.323159 7.343518 7.769028 4.555118 4.574512 3.732858 3.795683 4.342314 1.770307 1.767305 0.000000 3.409434 5.486768 2.180809 2.745675 3.412780 3.478188 2.782988 1.096028 5.918660 4.899402 6.387550 7.230377 3.458002 3.307807 3.827447 4.328515 3.758570 3.156886 3.787034 2.587107 0.000000 3.947848 5.001774 2.194535 2.840605 2.880454 2.758506 3.468711 1.094731 5.012660 4.246251 5.122079 6.476528 3.204559 2.234486 3.144810 3.758861 2.545507 3.741635 4.339160 3.783676 1.762810 0.000000 4.365259 5.967661 2.184522 3.492506 4.171402 2.811196 2.703983 1.095874 6.503398 5.493762 6.592683 7.907327 4.592192 3.741760 2.660333 3.829294 3.142501 2.497976 3.728611 3.036649 1.773065 1.764284 0.000000 4.702110 3.230703 5.205143 4.116803 2.632803 5.319108 6.562048 5.465674 1.096685 2.135218 2.152245 2.134334 2.475429 2.760284 6.323139 5.439777 4.665833 7.389124 6.759444 6.833316 5.682621 4.829717 6.452718 0.000000 5.358806 3.595553 4.804942 4.375195 3.112115 4.242337 6.278971 5.056050 2.172002 2.744240 1.095116 3.469488 3.673915 2.496838 5.021139 4.429660 3.268669 6.825555 6.502403 6.893048 5.711444 4.279477 5.760578 2.497782 0.000000 6.469200 4.191425 6.383793 5.684307 4.295976 5.878680 7.814402 6.703417 2.171904 3.464307 1.094822 2.752470 4.620509 3.970038 6.706587 5.891087 4.967282 8.453619 7.929030 8.369026 7.247841 5.927188 7.477592 2.502811 1.771119 0.000000 5.653311 3.069649 5.511155 4.912434 3.829523 4.763894 6.801293 6.173172 2.175860 2.768455 1.095716 2.790911 4.515337 3.624342 5.585118 4.529143 3.982793 7.414680 6.738351 7.492375 6.855250 5.604891 6.888957 3.073135 1.764984 1.774925 0.000000 5.019497 2.969276 6.361165 4.981335 3.932111 6.482118 7.397840 7.070361 2.170973 2.742567 3.467264 1.095483 3.847313 4.565575 7.562832 6.199150 6.095462 8.369861 7.249871 7.617706 7.218362 6.719273 8.100079 2.488982 4.314804 3.768936 3.785143 0.000000 6.310627 3.922860 7.154309 5.977147 4.673712 7.008194 8.387702 7.704230 2.172517 3.476591 2.779426 1.095018 4.681582 4.937584 8.020380 6.804608 6.373858 9.254744 8.325720 8.738605 7.992607 7.135700 8.667543 2.462754 3.774921 2.570840 3.175948 1.773075 0.000000 5.533998 2.713614 6.452522 5.312272 4.306853 6.155336 7.519240 7.317693 2.181294 2.820303 2.766276 1.095651 4.639103 4.719081 7.161192 5.709813 5.687219 8.382673 7.260757 7.974420 7.713322 6.936746 8.235021 3.062541 3.784121 3.091461 2.598155 1.767346 1.772992 0.000000 1.7822350 0.4746482 0.4360325 -9.91687 -9.91463 -9.89778 -9.89202 -9.88820 -9.88342 -9.87327 -0.97622 -0.96299 -0.75528 -0.74459 -0.70139 -0.63056 -0.62862 -0.61705 -0.58525 -0.54590 -0.48071 -0.45309 -0.44740 -0.43951 -0.42154 -0.40295 -0.39964 -0.39439 -0.37186 -0.36928 -0.36669 -0.35190 -0.34826 -0.33847 -0.33012 -0.32556 -0.32172 -0.31585 -0.31046 -0.30218 -0.30103 -0.29241 -0.28755 -0.20825 -0.19396 -0.06650 -0.06033 0.05409 0.08665 0.09499 0.10043 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0.10077 -0.04884 -0.04551 -0.55985 -0.21802 -0.19106 -0.57998 -1.07938 -0.29448 0.53401 0.49109 -0.42310 0.64154 0.00796 -1.25317 0.36111 0.29136 0.22378 -0.34629 -0.11138 1.53980 -0.35540 0.72820 0.21812 0.01572 0.38206 -0.37270 0.17838 -0.03017 -0.11269 -0.09941 -0.10036 0.01301 0.11130 -0.03936 -0.00312 -0.07464 -0.03787 -0.09232 0.05282 0.01453 0.04594 0.05857 0.01808 0.00300 0.00788 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13251 0.85915 0.97847 0.85219 1.30824 1.08864 0.98481 0.40685 0.19460 0.34565 1.13251 0.85915 0.97781 0.85410 1.34372 0.99338 1.04596 0.42884 0.28850 0.24118 1.17434 0.81396 0.72937 0.48415 0.86265 0.87142 0.85779 0.03738 0.00451 -0.01451 1.17465 0.81374 0.79099 0.36715 0.89887 0.87198 0.67774 0.06177 0.00328 0.17011 1.17417 0.81400 0.72774 0.67555 0.88168 0.93081 0.92047 0.10619 0.21594 0.20260 1.17422 0.81426 0.72554 0.69688 0.92357 0.90600 0.89330 0.20534 0.20823 0.17257 1.17423 0.81426 0.72569 0.69378 0.87738 0.91381 0.92726 0.17228 0.17093 0.24367 1.17423 0.81425 0.72684 0.69213 0.92087 0.90506 0.89456 0.21389 0.20436 0.16741 1.17427 0.81408 0.72733 0.56266 0.86425 0.87238 0.91401 0.04391 0.03746 0.14108 1.17465 0.81378 0.79429 0.35354 0.92447 0.72782 0.80015 0.02092 0.10170 0.06803 1.17422 0.81431 0.72780 0.68097 0.92804 0.87271 0.92326 0.22908 0.13896 0.21033 1.17421 0.81431 0.72594 0.68797 0.88044 0.90696 0.93736 0.16761 0.17695 0.23107 0.50591 0.22771 0.51432 0.23536 0.51276 0.26265 0.51286 0.23946 0.51779 0.27982 0.51482 0.28177 0.51231 0.25098 0.51284 0.25945 0.51428 0.25670 0.51761 0.27705 0.51246 0.25936 0.52049 0.26405 0.51685 0.27125 0.51330 0.25561 0.51203 0.25046 0.51413 0.25915 0.51454 0.27088 0.51081 0.25140 -0.7084 4.5009 -2.0557 4.9986 -68.2307 -81.5306 -74.2705 1.4093 3.3520 1.8052 6.4466 -6.8533 0.4067 1.4093 3.3520 1.8052 -9.4140 -6.7844 -2.9438 -6.0730 5.5396 -2.9884 2.5072 -7.0917 -0.5999 -2.8380 -2720.2636 -616.6123 -347.6416 -5.4569 3.4572 10.8217 -3.6013 -8.1905 4.8541 -565.8690 -523.7393 -160.9696 8.3171 7.3835 -8.2594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.383465 0.000000 2.458399 3.634958 0.000000 1.258771 2.865377 1.548267 0.000000 2.409832 2.458904 2.659063 1.535201 0.000000 3.638985 3.294363 1.553180 2.562552 3.053859 0.000000 2.780162 4.454980 1.547228 2.528707 3.955008 2.538547 0.000000 3.348190 4.896460 1.563002 2.498285 3.249370 2.545318 2.540128 0.000000 4.703680 2.447219 4.857596 3.974552 2.607898 4.480062 6.135379 5.542213 0.000000 3.298485 1.256118 3.527662 2.581456 1.542983 3.338977 4.679501 4.462254 1.539589 0.000000 5.640127 3.209730 5.099613 4.659529 3.403183 4.316817 6.460487 5.642874 1.558555 2.506306 0.000000 5.562078 2.892792 6.062539 5.071816 3.862804 5.650195 7.166738 6.930284 1.544340 2.545215 2.559260 0.000000 2.538971 3.106347 3.511076 2.152032 1.108251 4.129245 4.673439 3.908268 2.865931 2.142000 3.960688 3.943085 0.000000 3.275747 3.197673 2.811316 2.211490 1.107013 2.999076 4.304524 2.952643 2.764999 2.161575 3.116716 4.241959 1.781877 0.000000 4.517350 4.324553 2.181942 3.512303 4.103994 1.105713 2.751018 2.788332 5.477594 4.420519 5.113885 6.650770 5.162983 3.914511 0.000000 3.715583 2.688769 2.205349 2.826180 3.295588 1.103276 2.808686 3.517905 4.339175 3.130677 4.270146 5.262991 4.354451 3.516861 1.793217 0.000000 4.076485 3.251170 2.223403 2.855353 2.770851 1.106022 3.520108 2.792890 3.811431 2.978079 3.418671 5.108222 3.856035 2.403674 1.783165 1.788420 0.000000 3.867878 5.275603 2.187682 3.493668 4.812981 2.781491 1.105749 2.776246 6.899726 5.509520 7.019175 7.984712 5.606079 4.981543 2.533008 3.164766 3.791804 0.000000 2.870089 4.064817 2.196977 2.805421 4.176847 2.787520 1.104127 3.512217 6.082515 4.574900 6.482523 6.914801 4.902857 4.716137 3.100347 2.604514 3.824034 1.794393 0.000000 2.592346 5.059744 2.199873 2.753297 4.270093 3.509200 1.102891 2.797814 6.658904 5.192863 7.155937 7.676697 4.763522 4.691080 3.774378 3.818136 4.386161 1.797100 1.778287 0.000000 3.225223 5.482084 2.214724 2.746122 3.639953 3.517231 2.783348 1.104816 6.133095 5.019857 6.435049 7.480555 4.030527 3.489571 3.795345 4.382635 3.823710 3.117698 3.805055 2.586297 0.000000 3.785093 4.881190 2.230538 2.773520 2.963956 2.815132 3.521857 1.106107 5.023071 4.202820 5.013457 6.503599 3.579910 2.325898 3.169746 3.827799 2.608768 3.800407 4.388895 3.820926 1.793064 0.000000 4.295878 5.642052 2.190366 3.466501 4.240883 2.769745 2.774146 1.105562 6.362035 5.312991 6.254414 7.758721 4.978056 3.857582 2.554285 3.794466 3.105539 2.550842 3.788851 3.147490 1.790251 1.785882 0.000000 4.811012 3.290788 5.141495 4.138579 2.624812 5.004892 6.496066 5.569855 1.108343 2.162162 2.174807 2.186099 2.527602 2.628239 6.001485 5.057289 4.283300 7.289846 6.584422 6.886601 6.032184 4.923321 6.462885 0.000000 5.470071 3.591883 4.574887 4.355361 3.175700 3.798938 6.025842 4.876555 2.226428 2.761818 1.106009 3.534555 3.844038 2.566074 4.498395 4.021498 2.766087 6.487571 6.219457 6.723096 5.714275 4.149013 5.414521 2.535680 0.000000 6.629007 4.197020 6.154950 5.678855 4.329863 5.375682 7.545879 6.583439 2.194430 3.473597 1.104566 2.799421 4.724913 3.968051 6.118988 5.353799 4.425207 8.091456 7.585985 8.221429 7.353418 5.855497 7.181379 2.513050 1.786769 0.000000 5.879385 3.031105 5.173712 4.905487 3.891358 4.146789 6.390721 5.920413 2.199043 2.766372 1.104604 2.805667 4.605169 3.743437 4.859905 3.883656 3.370385 6.879894 6.275708 7.199152 6.796690 5.440470 6.424950 3.095705 1.792223 1.791151 0.000000 5.352671 3.132470 6.299743 5.105057 3.985598 6.130837 7.299933 7.196006 2.202603 2.840323 3.528942 1.104618 3.810114 4.562171 7.189442 5.729127 5.711316 8.214872 7.010475 7.674248 7.603812 6.839660 8.110965 2.524969 4.396772 3.800261 3.837316 0.000000 6.578903 3.947135 6.980838 6.035454 4.718536 6.490934 8.162346 7.731210 2.189593 3.504789 2.776348 1.104975 4.739882 4.922515 7.444785 6.162060 5.827429 8.943046 7.955957 8.688155 8.305218 7.192086 8.535481 2.553087 3.803045 2.560831 3.109240 1.790810 0.000000 5.743820 2.634772 6.100962 5.256853 4.268092 5.516333 7.068091 7.146095 2.185535 2.764013 2.838286 1.103487 4.548285 4.714851 6.460870 4.940881 5.086614 7.836680 6.676723 7.672759 7.772174 6.836918 7.892669 3.100326 3.851778 3.202636 2.636430 1.783103 1.795830 0.000000 1.6659602 0.4967808 0.4600306 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5567 LenP2D= 18882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.38D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.182726116015 -541.317352415920 -0.134626299905 -541.439146866681 -0.121794450761 -540.670784663003 0.768362203678 -541.511160881336 -0.840376218333 -541.577512008967 -0.066351127632 -541.580594439978 -0.003082431011 -541.580716440521 -0.000122000543 -541.580721676962 -0.000005236441 -541.580766572406 -0.000044895444 -541.580765228294 0.000001344112 -541.580767010093 -0.000001781800 -541.580767005845 0.000000004249 -541.580767018623 -0.000000012779 -541.580767021422 -0.000000002799 -541.580767021460 -0.000000000038 -541.580767021461 -0.000000000001 -541.580767021 17 5.394315014167e+02 -2.749224549560e+03 9.246181046576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78700355e-01 1.77079302e+00 -8.08794098e-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 8 8 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 0.000449969 -0.033533004 -0.001916859 -0.000465693 -0.019583276 0.030621861 0.009209582 -0.003531906 0.005611791 0.003990860 0.025650997 0.001929763 0.005952864 0.002253438 -0.004158308 -0.005780988 0.002266049 0.005309980 0.000386854 -0.004556277 0.000770501 -0.003956653 0.001684241 -0.007757855 -0.002921002 -0.008339254 -0.005260380 -0.002930930 0.011130574 -0.013460088 0.004776834 0.009135044 0.002966142 -0.002450442 -0.006007500 0.001615194 -0.003582441 -0.001174143 -0.007922940 -0.001051539 0.009363939 -0.003660910 0.005547924 0.002705088 0.000702590 -0.001334045 -0.003336222 0.004880967 -0.005527361 0.005326038 -0.001888875 0.003266016 0.006117839 0.001195190 -0.001816001 -0.003820419 0.002903262 0.000761791 -0.003873061 -0.003508241 0.003272763 -0.003406437 -0.005033925 -0.005335165 0.005540449 -0.002280168 0.004506710 0.002348544 0.003237849 0.001612160 0.003961930 -0.007818439 0.004432970 0.006987204 -0.001335565 -0.005169518 0.002077987 -0.002116200 -0.001110860 -0.001923550 0.005827548 -0.000520618 -0.006074550 -0.001965628 -0.005122811 0.003375411 -0.002666467 0.000908769 -0.000765176 0.005178211 0.033533004 0.007429087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.589094182651 -541.589142198566 -0.000048015915 -541.589142153272 0.000000045294 -541.589142368261 -0.000000214989 -541.589142486166 -0.000000117905 -541.589142493618 -0.000000007452 -541.589142493744 -0.000000000126 -541.589142493855 -0.000000000111 -541.589142493850 0.000000000005 -541.589142494 9 5.387957399211e+02 -2.748053818258e+03 9.244377061872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766162 -18.755447 -10.001199 -9.989105 -9.925086 -9.924877 -9.920626 -9.904473 -9.896824 -9.890315 -9.888745 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0.941337 0.964004 0.980633 0.991085 1.012184 1.035633 1.054200 1.068667 1.072548 1.084953 1.094564 1.116664 1.132537 1.140821 1.155268 1.167170 1.186866 1.216424 1.248109 1.270272 1.308924 1.319943 1.350972 1.402895 1.688136 1.723053 22.399820 22.480655 22.565583 22.572072 22.615318 22.620549 22.643714 22.652294 22.662712 22.686077 41.538098 41.557020 29.116487 29.116712 15.956495 15.956205 15.957927 15.959494 15.953404 15.957242 15.956686 15.956942 15.956274 15.956521 2.615363 2.659277 1.448500 1.421385 1.463078 1.351943 1.342517 1.352892 1.530339 1.453640 1.565752 1.471586 1.147143 1.102790 1.195134 1.018913 1.189028 1.271235 1.603825 1.595064 1.237732 1.064496 1.178229 1.213434 1.390398 1.359172 1.212250 1.452299 1.409307 1.290028 1.598175 1.349067 1.455084 2.296789 2.291616 2.040197 2.103261 1.096656 1.057021 1.034246 1.104348 1.182531 1.140844 1.111065 1.072509 1.155873 1.323589 1.060428 1.174487 1.190217 1.210918 1.282577 0.975929 1.107346 1.212476 1.177387 1.141415 1.239989 1.257764 1.281788 1.328437 1.289091 1.458355 1.380328 1.344416 1.603335 1.375082 1.324161 1.474744 1.396478 2.047299 1.529395 1.354112 1.621157 1.702686 2.032398 1.734775 2.066296 1.410478 1.568353 1.743749 2.612815 2.782347 2.289218 2.023298 2.068814 2.611351 2.497677 2.014430 2.296854 2.455270 2.510934 2.055415 2.058707 1.942838 1.994029 2.203730 2.201707 2.491386 2.727204 2.856456 2.607019 2.844311 2.899384 2.974808 2.975910 3.006807 3.058394 2.934715 2.982358 2.933775 2.742593 2.685668 2.747438 2.642407 2.595686 2.627676 2.656696 2.602229 2.639524 2.659522 2.656863 2.668763 2.633345 2.694451 2.640851 2.700260 2.831738 3.113458 2.901725 5.152239 5.168711 57.417617 57.409072 57.406932 57.402849 57.388477 57.393335 57.394547 57.385098 57.389348 57.384900 105.843280 105.843340 5.387957399211D+02 PT2215.100S 2017-06-13T05:34:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76616 -18.75545 -10.00120 -9.98910 -9.92509 -9.92488 -9.92063 -9.90447 -9.89682 -9.89031 -9.88875 -9.87682 -0.96484 -0.95089 -0.74836 -0.73933 -0.69536 -0.62742 -0.62442 -0.61446 -0.58306 -0.54487 -0.47917 -0.45222 -0.44438 -0.43598 -0.41306 -0.40035 -0.39492 -0.39100 -0.37144 -0.36728 -0.36263 -0.35016 -0.34893 -0.33789 -0.32810 -0.32542 -0.32120 -0.31496 -0.30923 -0.30397 -0.30039 -0.28945 -0.28771 -0.21153 -0.19662 -0.07392 -0.06732 0.05083 0.08400 0.08731 0.09480 0.10953 0.11248 0.11718 0.11750 0.12462 0.12932 0.14498 0.15138 0.15456 0.15967 0.16355 0.16856 0.17310 0.17637 0.18343 0.19078 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13255 0.85913 0.97901 0.86331 1.27470 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0.51067 0.29017 0.50936 0.25975 0.50881 0.25577 0.51014 0.25584 0.51252 0.28246 0.50909 0.26602 0.51604 0.26670 0.51192 0.27747 0.50972 0.26071 0.50843 0.25530 0.51029 0.26654 0.51030 0.27782 0.50688 0.25188 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 O O 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 -0.183177 -0.201565 0.186181 0.192995 -0.661515 -0.716607 -0.704190 -0.707464 -0.162434 0.255998 -0.690834 -0.693191 0.270246 0.245384 0.214298 0.254556 0.201911 0.199163 0.230886 0.235420 0.234021 0.205017 0.224893 0.217259 0.210611 0.229575 0.236265 0.223170 0.211881 0.241248 0.00000 -5.56414405e-01 1.71124506e+00 -5.41655553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4143 4.3496 -1.3768 4.7764 -68.8274 -80.9264 -75.6198 2.8461 4.2841 -0.7349 6.2971 -5.8018 -0.4953 2.8461 4.2841 -0.7349 -19.9384 -8.8552 10.4239 -11.8189 5.4891 4.1293 -2.8513 -4.0058 8.1829 -5.8340 -2549.1895 -618.8230 -402.8651 12.5907 38.1240 31.0773 -32.5205 33.6836 -18.1619 -537.6753 -505.6229 -175.0606 -2.1734 28.9992 5.7405 0 -541.5891425 4.058E-9 1.492E-5 4.6817763,-4.3135307,-0.3682456,2.1159851,3.1850899,-0.546389 C01 [X(C10H18O2)] -0.5564144 1.7112451 -0.5416556 @ -0.000008702 0.000026893 0.000010161 0.000016403 -0.000018494 0.000009397 -0.000033913 -0.000002112 0.000048947 0.000043325 -0.000049632 -0.000032184 -0.000044927 0.000023711 -0.000009474 0.000004630 -0.000002054 -0.000027405 0.000022348 0.000012158 -0.000000600 0.000012086 0.000011818 -0.000009882 0.000005485 -0.000028076 0.000021468 -0.000021376 0.000013321 -0.000003486 -0.000005479 -0.000001353 -0.000013968 0.000017813 0.000013512 -0.000008279 0.000011918 0.000007676 -0.000013294 0.000003570 -0.000004100 -0.000000184 -0.000002974 0.000000194 0.000011563 0.000004528 -0.000008819 0.000009982 -0.000001394 0.000009829 0.000003263 0.000005641 0.000007260 0.000007496 -0.000002618 0.000007536 0.000006524 -0.000002065 0.000005532 -0.000003509 -0.000000917 -0.000000990 0.000000848 -0.000008230 0.000006424 -0.000003947 -0.000002739 0.000011511 0.000003937 0.000002009 -0.000003941 -0.000016820 -0.000000161 -0.000001363 0.000005886 -0.000006359 -0.000004831 -0.000003300 -0.000004157 -0.000003267 0.000007275 0.000003375 -0.000010219 -0.000004869 -0.000005296 -0.000005691 0.000001045 -0.000001823 -0.000012431 0.000003407 152.1058 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000081780 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7723.inp" -scrdir="/scratch/" chk=000081780-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 000081780 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000087 0.080959 0.031466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.489892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.2312240162 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.383466 0.000000 2.458399 3.634958 0.000000 1.258771 2.865377 1.548267 0.000000 2.409832 2.458903 2.659062 1.535202 0.000000 3.638985 3.294363 1.553179 2.562552 3.053858 0.000000 2.780162 4.454981 1.547229 2.528707 3.955009 2.538548 0.000000 3.348190 4.896460 1.563001 2.498284 3.249370 2.545317 2.540128 0.000000 4.703681 2.447220 4.857596 3.974552 2.607898 4.480062 6.135380 5.542213 0.000000 3.298485 1.256118 3.527662 2.581456 1.542983 3.338976 4.679501 4.462254 1.539589 0.000000 5.640128 3.209730 5.099613 4.659529 3.403183 4.316816 6.460487 5.642873 1.558556 2.506306 0.000000 5.562079 2.892792 6.062539 5.071816 3.862803 5.650195 7.166738 6.930284 1.544339 2.545215 2.559259 0.000000 2.538972 3.106347 3.511076 2.152033 1.108251 4.129244 4.673439 3.908268 2.865931 2.142000 3.960687 3.943084 0.000000 3.275748 3.197673 2.811315 2.211491 1.107013 2.999075 4.304525 2.952642 2.764999 2.161575 3.116716 4.241959 1.781877 0.000000 4.517351 4.324553 2.181942 3.512303 4.103994 1.105713 2.751019 2.788331 5.477594 4.420519 5.113884 6.650770 5.162983 3.914511 0.000000 3.715584 2.688770 2.205349 2.826180 3.295588 1.103276 2.808687 3.517904 4.339175 3.130677 4.270145 5.262990 4.354451 3.516861 1.793217 0.000000 4.076486 3.251170 2.223402 2.855353 2.770850 1.106022 3.520109 2.792890 3.811431 2.978078 3.418670 5.108221 3.856035 2.403674 1.783166 1.788420 0.000000 3.867879 5.275604 2.187683 3.493668 4.812981 2.781491 1.105749 2.776246 6.899727 5.509521 7.019174 7.984712 5.606080 4.981544 2.533008 3.164767 3.791805 0.000000 2.870090 4.064818 2.196977 2.805421 4.176847 2.787520 1.104127 3.512216 6.082515 4.574901 6.482523 6.914801 4.902857 4.716137 3.100347 2.604515 3.824034 1.794394 0.000000 2.592347 5.059745 2.199874 2.753296 4.270093 3.509200 1.102890 2.797813 6.658905 5.192863 7.155937 7.676698 4.763522 4.691080 3.774378 3.818136 4.386160 1.797100 1.778287 0.000000 3.225223 5.482084 2.214724 2.746122 3.639953 3.517230 2.783347 1.104816 6.133095 5.019857 6.435049 7.480554 4.030528 3.489571 3.795344 4.382635 3.823710 3.117697 3.805055 2.586296 0.000000 3.785094 4.881190 2.230537 2.773521 2.963956 2.815132 3.521858 1.106107 5.023071 4.202820 5.013456 6.503598 3.579911 2.325898 3.169745 3.827799 2.608767 3.800408 4.388895 3.820926 1.793064 0.000000 4.295878 5.642053 2.190366 3.466501 4.240883 2.769746 2.774146 1.105562 6.362036 5.312992 6.254414 7.758721 4.978057 3.857582 2.554285 3.794466 3.105540 2.550842 3.788851 3.147490 1.790250 1.785882 0.000000 4.811012 3.290789 5.141495 4.138580 2.624812 5.004892 6.496067 5.569855 1.108343 2.162163 2.174808 2.186098 2.527602 2.628239 6.001485 5.057289 4.283300 7.289847 6.584423 6.886601 6.032184 4.923321 6.462886 0.000000 5.470072 3.591883 4.574887 4.355362 3.175700 3.798938 6.025843 4.876555 2.226429 2.761819 1.106009 3.534554 3.844038 2.566075 4.498395 4.021498 2.766087 6.487572 6.219458 6.723096 5.714275 4.149013 5.414522 2.535680 0.000000 6.629007 4.197019 6.154949 5.678855 4.329863 5.375681 7.545879 6.583438 2.194430 3.473597 1.104566 2.799420 4.724913 3.968050 6.118987 5.353798 4.425206 8.091455 7.585985 8.221429 7.353418 5.855497 7.181379 2.513050 1.786768 0.000000 5.879385 3.031105 5.173711 4.905487 3.891358 4.146788 6.390721 5.920412 2.199043 2.766372 1.104604 2.805667 4.605169 3.743437 4.859904 3.883655 3.370384 6.879894 6.275708 7.199152 6.796689 5.440470 6.424950 3.095706 1.792223 1.791151 0.000000 5.352671 3.132469 6.299743 5.105057 3.985598 6.130836 7.299933 7.196005 2.202602 2.840323 3.528942 1.104619 3.810113 4.562170 7.189442 5.729127 5.711315 8.214873 7.010475 7.674249 7.603812 6.839659 8.110965 2.524968 4.396772 3.800261 3.837316 0.000000 6.578904 3.947136 6.980838 6.035454 4.718536 6.490934 8.162347 7.731209 2.189593 3.504789 2.776348 1.104975 4.739881 4.922515 7.444785 6.162060 5.827429 8.943047 7.955958 8.688156 8.305218 7.192086 8.535481 2.553087 3.803045 2.560831 3.109241 1.790810 0.000000 5.743821 2.634772 6.100962 5.256854 4.268092 5.516333 7.068092 7.146095 2.185534 2.764013 2.838286 1.103487 4.548285 4.714851 6.460870 4.940881 5.086614 7.836681 6.676723 7.672759 7.772174 6.836917 7.892670 3.100326 3.851777 3.202635 2.636430 1.783103 1.795830 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,9.3,11.1,12.1/rA:30O1O1CC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s3;;s2s5s9;s9;s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6659602 0.4967808 0.4600306 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= 5886 NPrTT= 29226 LenC2= 5567 LenP2D= 18882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.38D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.207784103154 -541.333393379153 -0.125609275998 -541.433552522709 -0.100159143557 -540.783150557303 0.650401965406 -541.537289451522 -0.754138894218 -541.582654903337 -0.045365451815 -541.588990238896 -0.006335335559 -541.589062509995 -0.000072271099 -541.589068000090 -0.000005490095 -541.589097795420 -0.000029795330 -541.589096240159 0.000001555261 -541.589098179407 -0.000001939248 -541.589098179398 0.000000000009 -541.589098190399 -0.000000011001 -541.589098192764 -0.000000002365 -541.589098192793 -0.000000000030 -541.589098192799 -0.000000000005 -541.589098193 17 5.387959498292e+02 -2.748054080721e+03 9.244378086828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.18D+02 4.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.51D+01 2.45D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 3.75D-02 1.82D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.37D-05 3.35D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.24D-09 3.30D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 5.49D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.604 -2.538 106.039 0.938 -1.387 99.141 175.717 -10.784 189.542 3.832 -8.930 181.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.300S 2017-06-13T05:39:45.000+02:00 -18.76617 -18.75544 -10.00119 -9.98910 -9.92508 -9.92487 -9.92063 -9.90446 -9.89682 -9.89031 -9.88876 -9.87681 -0.96484 -0.95089 -0.74835 -0.73932 -0.69536 -0.62741 -0.62443 -0.61446 -0.58305 -0.54486 -0.47917 -0.45222 -0.44438 -0.43599 -0.41306 -0.40035 -0.39491 -0.39099 -0.37144 -0.36728 -0.36263 -0.35016 -0.34894 -0.33789 -0.32810 -0.32541 -0.32120 -0.31496 -0.30922 -0.30396 -0.30038 -0.28945 -0.28771 -0.21154 -0.19662 -0.07393 -0.06731 0.05082 0.08401 0.08731 0.09480 0.10954 0.11249 0.11717 0.11750 0.12462 0.12931 0.14499 0.15138 0.15456 0.15967 0.16355 0.16855 0.17310 0.17637 0.18342 0.19078 0.19283 0.20162 0.20637 0.21358 0.21639 0.22709 0.24276 0.24313 0.26816 0.27279 0.28309 0.29139 0.29402 0.30745 0.31966 0.32485 0.33281 0.33469 0.35116 0.35695 0.37186 0.37989 0.38567 0.39949 0.40520 0.41262 0.44262 0.45412 0.46218 0.46940 0.47822 0.51460 0.51960 0.53640 0.54914 0.57912 0.58892 0.62360 0.63096 0.65851 0.73326 0.76065 0.79370 0.82080 0.83584 0.88144 0.89748 0.90452 0.92244 0.94134 0.96400 0.98062 0.99110 1.01218 1.03564 1.05420 1.06867 1.07255 1.08495 1.09456 1.11666 1.13253 1.14082 1.15528 1.16717 1.18685 1.21643 1.24811 1.27027 1.30892 1.31996 1.35099 1.40291 1.68813 1.72308 22.39983 22.48066 22.56559 22.57208 22.61532 22.62055 22.64371 22.65230 22.66272 22.68608 41.53810 41.55702 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 O O 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 -0.183189 -0.201592 0.186752 0.192996 -0.661697 -0.716890 -0.704310 -0.707790 -0.162252 0.256079 -0.690964 -0.693207 0.270274 0.245410 0.214355 0.254589 0.201987 0.199166 0.230898 0.235416 0.234055 0.205031 0.224932 0.217212 0.210629 0.229595 0.236247 0.223153 0.211875 0.241240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.183189 -0.201592 0.186752 0.192996 -0.146013 -0.045959 -0.038830 -0.043773 0.054959 0.256079 -0.014493 -0.016938 0.00000 -5.66955640e-01 1.54509263e+00 -9.07065892e-01 1.29603896e+02 -2.53831400e+00 1.06038847e+02 9.38278270e-01 -1.38683500e+00 9.91405357e+01 -15.3964 -10.9897 -6.7230 -0.0007 -0.0005 0.0003 11.9122 35.9776 37.9241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5483 35.7110 37.1741 83.3391 117.0396 173.3814 183.0310 203.5260 208.6176 218.1496 242.8278 248.7455 263.9484 273.5090 295.8531 339.1965 350.0555 360.9866 404.3094 438.6297 553.7459 563.5278 572.4432 661.6320 702.4565 816.3994 839.7896 880.2102 903.9148 923.6341 928.6128 937.5652 948.3949 961.7355 1006.7582 1018.3541 1036.5167 1058.3556 1096.9705 1108.1855 1173.2508 1180.3825 1195.3247 1228.8038 1251.7830 1275.1872 1289.2823 1333.3036 1371.4382 1375.4739 1377.0805 1393.6811 1400.6703 1419.3335 1453.6089 1462.8343 1464.3301 1466.3675 1469.2949 1475.1653 1478.0591 1480.3190 1487.8883 1496.1673 1609.6462 1639.1010 2973.7447 2976.9497 2979.3947 2983.8292 2988.4981 2988.7936 2993.3124 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