Gaussian 09 GINC-KIMIK2080 CBGUSER 000099467 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.16060959999976 0 1 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24590.inp" -scrdir="/scratch/" chk=000099467.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 000099467 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 19 19 19 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 2 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 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 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 17 17 19 19 20 20 21 18 18 18 12 22 32 22 8 12 24 11 14 12 13 17 11 15 18 23 19 22 16 25 16 26 27 20 28 21 29 21 30 31 1.366 1.366 1.3649 1.2403 1.3603 0.981 1.2338 1.4165 1.4007 1.0182 1.3843 1.3844 1.4571 1.3948 1.3949 1.3948 1.3949 1.4913 1.0872 1.3949 1.457 1.395 1.0795 1.3948 1.0865 1.0862 1.3949 1.087 1.3949 1.0869 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 12 7 7 11 12 12 13 11 11 15 8 8 10 4 4 7 9 9 19 8 8 16 10 10 16 14 14 15 9 9 20 1 1 1 2 2 3 13 13 21 17 17 21 19 19 20 5 5 6 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 12 24 24 11 14 14 13 17 17 15 18 18 10 23 23 7 9 9 19 22 22 16 25 25 16 26 26 15 27 27 20 28 28 2 3 10 3 10 10 21 29 29 21 30 30 20 31 31 6 13 13 111.8584 128.3982 114.9206 116.6808 119.2585 119.2199 121.5216 121.2967 118.6985 120.0047 119.992 120.0222 119.9858 119.244 120.8078 119.9482 125.2562 118.953 115.7799 119.9948 121.3051 118.7001 119.2397 125.2283 115.532 120.0131 121.0775 118.9094 119.9896 120.0742 119.9361 119.9951 120.7118 119.2931 105.1003 105.5535 113.6289 105.5607 113.5926 112.6288 120.0077 121.8214 118.1656 120.003 120.0034 119.9937 119.9947 120.0319 119.9731 122.304 112.3768 125.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 12 12 24 24 8 8 24 24 7 7 14 14 7 7 11 11 13 13 17 17 12 12 17 17 12 12 13 13 15 15 18 18 11 11 18 18 11 11 11 15 15 15 9 9 22 22 9 9 19 19 8 8 25 25 10 10 26 26 9 9 28 28 13 13 29 29 17 17 30 30 5 5 7 7 7 7 7 7 7 7 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 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 19 19 19 19 22 22 22 22 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 6 13 11 14 11 14 4 9 4 9 10 23 10 23 16 25 16 25 4 7 4 7 19 22 19 22 20 28 20 28 8 23 8 23 16 26 16 26 1 2 3 1 2 3 21 29 21 29 5 6 5 6 15 27 15 27 14 27 14 27 21 30 21 30 20 31 20 31 19 31 19 31 -0.0267 -179.9664 179.9892 0.0073 0.2226 -179.7593 -0.0086 -178.7845 179.7545 0.9786 -179.9768 0.0186 0.0046 -180.0 179.9833 -0.0401 0.0018 179.9785 91.1953 -89.947 -88.8662 89.9914 179.9526 -0.0633 0.015 179.9991 -179.9593 0.0666 -0.0201 -179.9942 -0.009 179.9955 -179.9772 0.0273 0.007 -179.985 179.9753 -0.0168 179.9762 -59.9344 60.0123 0.008 120.0974 -119.9559 -0.0075 179.1424 -179.992 -0.8421 149.9549 -29.9827 -30.0608 150.0016 -0.0039 179.9892 -179.9827 0.0103 -0.0005 -179.9936 179.9917 -0.0013 0.0177 -179.9418 179.9922 0.0327 0.0051 179.8042 -179.1755 0.6235 -0.0102 -179.8094 179.9493 0.1501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9623 LenP2D= 30889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00139 0.00690 0.01015 0.01223 0.01597 0.01803 0.02017 0.02054 0.02107 0.02145 0.02150 0.02158 0.02160 0.02161 0.02165 0.02169 0.02189 0.02211 0.02221 0.02231 0.02301 0.02354 0.02471 0.04657 0.05612 0.07171 0.10570 0.10759 0.14807 0.15718 0.15926 0.15953 0.16001 0.16009 0.16021 0.16049 0.16095 0.16357 0.21687 0.22022 0.22298 0.22657 0.23322 0.23653 0.23800 0.24151 0.24465 0.24719 0.25180 0.25549 0.25667 0.26260 0.28207 0.30987 0.33104 0.35121 0.35163 0.35197 0.35249 0.35265 0.35273 0.35342 0.35716 0.37285 0.38445 0.39130 0.41923 0.42528 0.42750 0.44053 0.44742 0.45052 0.45828 0.46090 0.46266 0.46493 0.46606 0.47571 0.48087 0.48572 0.48858 0.50579 0.51250 0.51605 0.52037 0.58707 0.84770 0.87872 1.67487 RFO step: Lambda=-1.24959425D-08. 1 2 0.00065020 0.00000031 0.00000028 0.00000013 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 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 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 2.68011 2.69755 2.67568 2.40972 2.62963 1.88088 2.39266 2.67961 2.60911 1.96953 2.68657 2.68892 2.91057 2.73118 2.68766 2.66000 2.67618 2.83601 2.06981 2.69824 2.81665 2.66719 2.06114 2.66376 2.06712 2.06902 2.65864 2.06685 2.65404 2.06404 2.66746 2.06930 2.06842 1.89841 2.22593 2.02210 2.03348 2.02778 2.17081 2.08459 2.29814 1.94006 2.04340 2.11175 2.08918 2.08172 2.09434 2.09497 2.09381 2.14541 2.06461 2.07264 2.08134 2.19855 2.00313 2.08553 2.07821 2.11943 2.07041 2.10113 2.11158 2.11976 2.07771 2.08572 2.14506 2.03149 2.10635 1.83755 1.86016 1.96733 1.84302 1.96929 1.97543 2.12920 2.06058 2.09338 2.08927 2.08961 2.10427 2.07767 2.09511 2.11040 2.07163 1.97735 2.23376 0.01052 -3.10165 -3.11428 0.02978 -0.03734 3.10672 -0.01797 -3.12421 -3.09455 0.08240 -3.14058 0.01372 -0.00132 -3.13020 3.14101 -0.00721 0.00196 3.13692 2.80357 -0.37172 -0.27433 2.83356 -3.05898 0.10320 0.01590 -3.10511 3.09746 -0.01861 0.00928 -3.10679 0.00158 3.13047 3.10741 -0.04688 -0.00244 -3.13196 -3.10842 0.04524 2.51405 -1.69042 0.40127 -0.66268 1.41603 -2.77546 -0.02936 3.11968 3.09388 -0.04026 -2.83897 0.33537 0.32240 -2.78644 -0.00291 3.13693 -3.13771 0.00213 0.00312 -3.13671 3.13257 -0.00726 -0.02204 3.12883 3.09297 -0.03935 0.01682 -3.12801 -3.13235 0.00601 0.00872 -3.12961 3.14095 0.00262 0.00000 0.00001 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0.00026 -0.00009 -0.00010 -0.00018 -0.00002 0.00019 0.00035 -0.00009 -0.00015 -0.00008 -0.00014 0.00004 0.00005 0.00003 0.00004 -0.00014 -0.00029 -0.00020 -0.00035 -0.00018 -0.00035 -0.00012 -0.00028 0.00014 0.00012 0.00009 0.00007 0.00005 0.00011 0.00015 0.00021 0.00002 0.00003 -0.00008 -0.00008 -0.00121 -0.00122 -0.00115 -0.00111 -0.00112 -0.00105 0.00003 0.00000 0.00018 0.00014 0.00064 0.00070 0.00048 0.00054 0.00004 0.00003 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00006 0.00003 0.00003 0.00005 0.00005 0.00009 0.00006 0.00013 0.00010 -0.00012 -0.00009 -0.00012 -0.00009 -0.00001 0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 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-0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00017 -0.00016 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00009 0.00002 -0.00007 0.00004 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00008 0.00008 0.00020 0.00024 -0.00013 -0.00009 -0.00007 0.00014 0.00026 0.00047 -0.00004 -0.00008 -0.00007 -0.00012 -0.00001 -0.00005 0.00003 0.00000 -0.00014 -0.00034 -0.00025 -0.00045 -0.00037 -0.00057 -0.00025 -0.00045 0.00029 0.00020 0.00019 0.00011 0.00006 0.00011 0.00017 0.00021 -0.00001 0.00002 -0.00012 -0.00009 -0.00114 -0.00131 -0.00118 -0.00103 -0.00120 -0.00107 0.00011 0.00002 0.00029 0.00020 0.00084 0.00083 0.00064 0.00063 0.00002 0.00002 0.00006 0.00006 -0.00003 -0.00003 -0.00006 -0.00006 0.00001 0.00000 0.00010 0.00009 0.00010 0.00005 0.00019 0.00014 -0.00016 -0.00011 -0.00015 -0.00010 2.68013 2.69758 2.67567 2.40967 2.62969 1.88089 2.39264 2.67961 2.60915 1.96953 2.68655 2.68892 2.91054 2.73119 2.68764 2.65997 2.67621 2.83598 2.06981 2.69823 2.81664 2.66719 2.06114 2.66375 2.06713 2.06902 2.65865 2.06685 2.65405 2.06403 2.66744 2.06930 2.06841 1.89839 2.22591 2.02208 2.03351 2.02780 2.17078 2.08460 2.29809 1.94011 2.04340 2.11173 2.08935 2.08156 2.09434 2.09498 2.09379 2.14543 2.06463 2.07260 2.08134 2.19856 2.00312 2.08553 2.07823 2.11941 2.07042 2.10115 2.11155 2.11974 2.07772 2.08572 2.14506 2.03151 2.10633 1.83746 1.86018 1.96725 1.84306 1.96929 1.97552 2.12920 2.06060 2.09337 2.08927 2.08961 2.10427 2.07767 2.09512 2.11039 2.07163 1.97732 2.23379 0.01061 -3.10157 -3.11407 0.03002 -0.03747 3.10663 -0.01804 -3.12407 -3.09428 0.08287 -3.14061 0.01365 -0.00139 -3.13032 3.14101 -0.00725 0.00199 3.13692 2.80343 -0.37206 -0.27459 2.83311 -3.05934 0.10263 0.01566 -3.10556 3.09774 -0.01841 0.00947 -3.10668 0.00164 3.13058 3.10758 -0.04667 -0.00245 -3.13194 -3.10854 0.04515 2.51292 -1.69173 0.40009 -0.66372 1.41482 -2.77654 -0.02925 3.11969 3.09418 -0.04006 -2.83813 0.33620 0.32304 -2.78581 -0.00289 3.13694 -3.13765 0.00218 0.00308 -3.13674 3.13251 -0.00732 -0.02203 3.12883 3.09307 -0.03925 0.01692 -3.12796 -3.13216 0.00615 0.00856 -3.12972 3.14080 0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003259 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204504e-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 R30 R31 R32 R33 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 17 17 19 19 20 20 21 18 18 18 12 22 32 22 8 12 24 11 14 12 13 17 11 15 18 23 19 22 16 25 16 26 27 20 28 21 29 21 30 31 1.4183 1.4275 1.4159 1.2752 1.3915 0.9953 1.2661 1.418 1.3807 1.0422 1.4217 1.4229 1.5402 1.4453 1.4222 1.4076 1.4162 1.5008 1.0953 1.4278 1.4905 1.4114 1.0907 1.4096 1.0939 1.0949 1.4069 1.0937 1.4045 1.0922 1.4116 1.095 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 8 12 7 7 11 12 12 13 11 11 15 8 8 10 4 4 7 9 9 19 8 8 16 10 10 16 14 14 15 9 9 20 1 1 1 2 2 3 13 13 21 17 17 21 19 19 20 5 5 6 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 12 24 24 11 14 14 13 17 17 15 18 18 10 23 23 7 9 9 19 22 22 16 25 25 16 26 26 15 27 27 20 28 28 2 3 10 3 10 10 21 29 29 21 30 30 20 31 31 6 13 13 108.7708 127.5365 115.858 116.51 116.1835 124.3782 119.4382 131.6734 111.1575 117.0782 120.9941 119.701 119.2736 119.9966 120.033 119.9664 122.9231 118.2935 118.7535 119.2521 125.9678 114.7706 119.492 119.0725 121.4344 118.6256 120.386 120.9848 121.4533 119.0438 119.5029 122.9031 116.3957 120.6849 105.2839 106.5794 112.7196 105.5971 112.8318 113.1835 121.9941 118.0627 119.9418 119.7062 119.726 120.5657 119.0418 120.0412 120.9168 118.6956 113.2937 127.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 12 12 24 24 8 8 24 24 7 7 14 14 7 7 11 11 13 13 17 17 12 12 17 17 12 12 13 13 15 15 18 18 11 11 18 18 11 11 11 15 15 15 9 9 22 22 9 9 19 19 8 8 25 25 10 10 26 26 9 9 28 28 13 13 29 29 17 17 30 5 5 7 7 7 7 7 7 7 7 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 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 22 22 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 19 19 19 19 22 22 22 22 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 6 13 11 14 11 14 4 9 4 9 10 23 10 23 16 25 16 25 4 7 4 7 19 22 19 22 20 28 20 28 8 23 8 23 16 26 16 26 1 2 3 1 2 3 21 29 21 29 5 6 5 6 15 27 15 27 14 27 14 27 21 30 21 30 20 31 20 31 19 31 19 0.603 -177.7112 -178.435 1.7062 -2.1394 178.0018 -1.0297 -179.0041 -177.3045 4.7211 -179.9418 0.7864 -0.0756 -179.3474 179.9669 -0.4131 0.1124 179.7324 160.6327 -21.2982 -15.7182 162.3509 -175.2664 5.9129 0.9112 -177.9094 177.4712 -1.0665 0.5319 -178.0058 0.0904 179.3627 178.0415 -2.6862 -0.1395 -179.4482 -178.0992 2.5921 144.0447 -96.8541 22.9911 -37.9689 81.1324 -159.0224 -1.6823 178.7443 177.2665 -2.3069 -162.661 19.2153 18.4722 -159.6515 -0.1667 179.7326 -179.7775 0.1218 0.1785 -179.7203 179.4829 -0.4159 -1.263 179.2687 177.2139 -2.2544 0.9637 -179.2216 -179.4707 0.3441 0.4995 -179.3136 179.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.16060959999976 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168900 0.000000 2.174585 2.174638 0.000000 7.670655 7.236255 7.215816 0.000000 9.495669 8.869378 7.976430 4.799322 0.000000 8.432493 8.125247 7.343648 2.976783 2.272995 0.000000 6.064041 5.262223 5.243213 2.346442 4.514728 3.396392 0.000000 4.789281 4.297129 4.277874 2.998019 5.551023 4.192509 1.416507 0.000000 8.480555 7.535653 7.524822 2.326164 3.589587 2.955772 2.420784 3.789320 0.000000 2.392322 2.391776 2.377672 5.318582 7.391003 6.215488 3.690940 2.397560 6.111603 0.000000 3.679293 2.999315 2.982018 4.364883 6.208423 5.183996 2.416512 1.384300 4.814144 1.394804 0.000000 7.322210 6.615579 6.595817 1.240281 4.157718 2.793900 1.400681 2.536357 1.457072 4.929961 3.754310 0.000000 9.173964 8.299723 7.974279 3.223627 2.341427 2.392461 3.285862 4.621016 1.394755 6.850944 5.543628 2.485919 0.000000 4.987901 4.987782 4.968488 2.827502 6.228429 4.449457 2.416125 1.384406 4.404957 2.789742 2.415940 2.964378 5.272912 0.000000 2.736347 3.467680 3.454083 5.232079 7.924046 6.400886 4.184861 2.768355 6.523201 1.394895 2.415853 5.172476 7.319259 2.415841 0.000000 4.130980 4.647962 4.631096 4.150957 7.407885 5.617515 3.690822 2.397736 5.794901 2.416068 2.789783 4.358692 6.633905 1.394962 1.394757 0.000000 9.116033 7.936344 8.257576 3.171860 4.713394 4.328604 3.251720 4.567957 1.394926 6.794532 5.497705 2.453753 2.415992 5.203966 7.250067 6.559288 0.000000 1.366034 1.365971 1.364879 6.746970 8.335298 7.421955 4.916503 3.765955 7.303089 1.491335 2.500215 6.243944 7.971894 4.281077 2.499835 3.781657 7.922033 0.000000 10.372594 9.337516 9.062260 4.474588 2.722097 3.565218 4.521982 5.904051 2.415845 8.083107 6.733444 3.759606 1.394896 6.624402 8.637442 7.992625 2.789656 9.121134 0.000000 10.321489 9.016186 9.312608 4.437476 4.913573 5.071823 4.497327 5.862702 2.416028 8.035444 6.695786 3.738484 2.789766 6.569721 8.578967 7.930868 1.394931 9.077688 2.415862 0.000000 10.898479 9.663985 9.679487 4.967131 4.091506 4.765602 5.016308 6.431725 2.789758 8.611244 7.238132 4.246583 2.416096 7.180684 9.198890 8.563164 2.416021 9.624036 1.394863 1.394808 0.000000 8.897176 8.307507 7.618975 3.452985 1.360269 1.233827 3.501618 4.585408 2.485978 6.655928 5.464556 2.908723 1.457023 5.129144 7.052859 6.383495 3.759734 7.765711 2.453704 4.246540 3.738460 0.000000 4.046042 2.879691 2.865276 4.897403 6.033583 5.410366 2.650682 2.154005 4.831686 2.154385 1.087154 4.050421 5.457364 3.401487 3.400761 3.876937 5.427869 2.706328 6.506931 6.482324 6.961270 5.462827 0.000000 6.186693 5.104209 5.088504 3.212624 4.335396 3.751459 1.018238 2.063685 2.523919 3.927213 2.538104 2.068701 3.220123 3.301715 4.705594 4.459117 3.207862 4.922209 4.276679 4.267567 4.712942 3.553240 2.328749 0.000000 6.018883 6.045060 6.025076 2.150222 6.139559 4.145854 2.721787 2.192307 4.161892 3.866929 3.421839 2.722037 5.038294 1.079550 3.361872 2.099882 4.966321 5.358002 6.386802 6.330229 6.937992 4.921839 4.332705 3.724378 0.000000 2.389370 3.717566 3.708442 6.219595 8.917769 7.367351 5.271188 3.854698 7.600706 2.165825 3.407599 6.234677 8.389046 3.393014 1.086482 2.142648 8.316416 2.725122 9.714788 9.652216 10.284568 8.072663 4.307952 5.778030 4.236678 0.000000 4.758044 5.542171 5.526107 4.554341 8.090615 6.131938 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5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13097 0.86127 1.02874 0.89922 1.15111 1.37458 1.41136 0.32660 0.46696 0.49876 1.13098 0.86128 1.02812 0.90485 1.41252 1.22042 1.30211 0.49926 0.36639 0.42363 1.13098 0.86128 1.02815 0.90459 1.41406 1.36456 1.15681 0.49892 0.45955 0.32972 1.13250 0.85915 0.97524 0.86050 1.32360 1.04741 1.01747 0.42934 0.20144 0.35439 1.13227 0.85946 0.94955 0.87198 1.25114 1.22902 1.00026 0.48275 0.44124 0.19554 1.13250 0.85916 0.97439 0.86287 1.02803 1.04469 1.31532 0.31124 0.24387 0.44366 1.15914 0.83107 0.82429 0.75043 0.97150 1.00003 1.15107 0.10665 0.20535 0.46922 1.17433 0.81401 0.77004 0.23852 0.83328 0.94983 0.82658 -0.12609 -0.20099 0.16168 1.17424 0.81368 0.75779 0.39938 0.90614 0.82010 0.92593 -0.02397 0.12335 -0.08000 1.17423 0.81403 0.75675 0.36651 0.90219 0.91521 0.83860 -0.14533 -0.14488 0.20191 1.17424 0.81398 0.74340 0.57275 0.92111 0.93739 0.81070 0.12204 0.23099 0.23635 1.17441 0.81384 0.78871 0.26266 0.89698 0.87303 0.76168 0.10429 0.04892 0.16168 1.17424 0.81381 0.75567 0.42201 0.90672 0.84763 0.90292 -0.04618 0.13020 -0.02034 1.17430 0.81402 0.75527 0.54507 0.96288 0.92494 0.76664 0.06676 0.11061 0.21339 1.17433 0.81404 0.75132 0.55899 0.96294 0.90467 0.77189 0.18860 0.06667 0.21890 1.17438 0.81404 0.75556 0.53375 0.92591 0.93997 0.75798 -0.04444 0.14305 0.22814 1.17435 0.81399 0.75463 0.53260 0.89378 0.81170 0.92995 0.13464 0.16889 0.16351 1.17470 0.81374 0.82061 0.27884 0.83029 0.80215 0.72470 0.10862 0.11341 0.08616 1.17436 0.81395 0.75640 0.54136 0.89032 0.78911 0.94746 0.12296 0.16620 0.12434 1.17440 0.81409 0.75969 0.50746 0.87910 0.80416 0.93571 0.04629 0.18511 0.11619 1.17438 0.81411 0.75665 0.52081 0.90281 0.81285 0.91107 0.16797 0.20118 -0.03513 1.17451 0.81376 0.80472 0.22051 0.78359 0.83527 0.87590 0.17550 0.11685 0.13037 0.51624 0.22631 0.49732 0.18612 0.50841 0.16542 0.51557 0.21577 0.51873 0.23727 0.51748 0.21902 0.51507 0.21064 0.51893 0.23538 0.51891 0.23564 0.47591 0.13438 -4.0035 -2.5347 0.1808 4.7419 -124.5860 -128.3363 -114.7522 22.1071 4.3837 -2.8239 -2.0279 -5.7781 7.8060 22.1071 4.3837 -2.8239 -161.8122 1.0637 -37.5884 22.7030 11.7700 9.5997 -44.1201 -4.1370 10.0725 22.6655 -8752.1837 -1160.2449 -876.6213 405.9831 58.6401 39.7046 24.8321 82.2868 -56.1292 -1638.1245 -1562.6092 -404.9029 -73.7369 -10.5806 -2.0349 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261966 0.000000 2.272057 2.264814 0.000000 7.667490 7.430107 7.099217 0.000000 8.915518 8.548839 7.046934 5.849612 0.000000 6.828882 6.341078 5.040369 4.571934 2.287239 0.000000 6.022401 5.626758 5.001056 2.333699 4.545263 2.642857 0.000000 4.822977 4.575782 4.212863 2.938246 5.732062 3.639021 1.417988 0.000000 8.508677 8.034056 7.297739 2.420774 3.769098 3.144105 2.514838 3.877762 0.000000 2.430595 2.439774 2.435184 5.326660 7.248194 5.027574 3.711643 2.450197 6.225859 0.000000 3.651863 3.344215 2.802206 4.337353 5.910588 3.674363 2.410574 1.421669 4.898643 1.407610 0.000000 7.288103 6.928001 6.373563 1.275171 4.667462 3.315546 1.380679 2.510496 1.540206 4.948129 3.735057 0.000000 8.824985 8.329861 7.308803 3.789167 2.407983 2.479459 3.196065 4.604350 1.445278 6.709675 5.312200 2.724181 0.000000 5.057337 5.030870 5.062684 2.865380 6.976556 4.994463 2.512758 1.422916 4.595386 2.824816 2.456481 3.063861 5.593001 0.000000 2.863989 3.209764 3.713316 5.301210 8.272046 6.086014 4.263175 2.847683 6.706723 1.416172 2.457627 5.262830 7.431081 2.460762 0.000000 4.239427 4.459997 4.846469 4.229297 8.133058 6.050124 3.777784 2.448304 5.994055 2.430069 2.816504 4.469234 6.933204 1.411416 1.409598 0.000000 9.706305 9.191778 8.624041 2.686550 4.830411 4.531908 3.697325 4.934900 1.422246 7.358441 6.099947 2.444648 2.446017 5.363187 7.663522 6.768587 0.000000 1.418252 1.427483 1.415909 6.751795 7.825894 5.658392 4.923961 3.822862 7.392472 1.500750 2.515347 6.245942 7.672790 4.325115 2.517196 3.803265 8.608782 0.000000 10.225248 9.680398 8.632251 4.864103 2.671253 3.650801 4.602261 6.016918 2.478785 8.130043 6.728947 3.970180 1.427846 6.951537 8.851791 8.315101 2.790561 9.060795 0.000000 10.977678 10.409126 9.752130 4.077086 4.969194 5.256988 4.958968 6.265406 2.485162 8.658243 7.353261 3.790685 2.846380 6.763065 9.035312 8.170417 1.406890 9.847525 2.426883 0.000000 11.217249 10.635639 9.760098 4.996942 4.065886 4.902789 5.332684 6.730810 2.879284 9.004658 7.630064 4.399418 2.477143 7.462186 9.572563 8.866476 2.437227 10.054832 1.404457 1.411557 0.000000 8.022412 7.572910 6.289669 4.574951 1.391539 1.266144 3.193422 4.439952 2.615511 6.142888 4.758391 3.347431 1.490508 5.668383 7.087732 6.865605 3.862881 6.877646 2.458404 4.329499 3.780351 0.000000 3.968149 3.473787 2.451452 4.849536 5.207007 2.971222 2.615765 2.186212 4.869885 2.172839 1.095298 3.993650 4.985178 3.450999 3.446942 3.911738 6.184662 2.722000 6.353802 7.317383 7.394933 4.176360 0.000000 6.075993 5.577195 4.689539 3.233605 3.716310 1.641296 1.042232 2.094292 2.621917 3.928363 2.522921 2.068120 2.801569 3.408998 4.769184 4.542260 3.979496 4.895973 4.209628 5.062660 5.160827 2.397965 2.266191 0.000000 6.120811 6.088738 6.121064 2.154144 7.157992 5.379706 2.762130 2.173158 4.295407 3.915447 3.439970 2.783268 5.484801 1.090711 3.453349 2.188025 4.807215 5.415741 6.747673 6.210082 7.067468 5.836513 4.346379 3.784451 0.000000 2.586658 3.244589 4.066338 6.317683 9.292312 7.103470 5.356659 3.941516 7.797358 2.183861 3.447151 6.343132 8.519823 3.453567 1.093873 2.184290 8.733241 2.728373 9.942036 10.111998 10.665264 8.138706 4.347291 5.839279 4.361777 0.000000 4.907817 5.253392 5.819724 4.665847 9.083710 7.059761 4.671162 3.436440 6.693473 3.424144 3.911372 5.153812 7.747169 2.165942 2.169289 1.094879 7.306483 4.683521 9.090554 8.712159 9.526568 7.803855 5.006598 5.517111 2.511926 2.511983 0.000000 9.697483 9.217763 8.848473 2.213143 5.814066 5.243285 3.852816 4.876423 2.145257 7.312183 6.172381 2.506447 3.423752 5.014019 7.417237 6.377116 1.093730 8.658527 3.883573 2.178553 3.433857 4.748374 6.441322 4.385040 4.287053 8.447629 6.774527 0.000000 10.609881 10.067986 8.864990 5.853151 2.228149 3.827731 5.315902 6.704089 3.458415 8.649756 7.246754 4.874320 2.167737 7.750623 9.490376 9.073482 3.882675 9.446809 1.092241 3.420103 2.167210 2.595986 6.729564 4.753955 7.643210 10.568063 9.906391 4.975442 0.000000 11.872535 11.286344 10.736356 4.655082 6.028173 6.339045 5.857652 7.095063 3.465939 9.516736 8.255183 4.609665 3.941254 7.442785 9.789669 8.831154 2.169383 10.756755 3.425731 1.095026 2.182572 5.424163 8.291493 6.057276 6.776975 10.847350 9.274853 2.508307 4.334927 0.000000 12.264421 11.656356 10.746434 6.050910 4.656746 5.805466 6.417041 7.819581 3.973802 10.073912 8.691280 5.492372 3.463692 8.554837 10.663230 9.959968 3.435808 11.092476 2.170191 2.185910 1.094558 4.627723 8.411320 6.201681 8.142648 11.756314 10.611451 4.349722 2.497583 2.530786 0.000000 8.540329 8.206748 6.564625 6.447107 0.995321 2.325882 4.857181 5.886067 4.536392 7.088361 5.826043 5.228548 3.261314 7.204819 8.219403 8.248353 5.702029 7.485578 3.649812 5.929836 5.049032 1.954073 4.998332 3.927587 7.523684 9.189456 9.248200 6.642992 3.155319 6.998295 5.622419 0.000000 0.5672335 0.1280316 0.1076801 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9556 LenP2D= 30683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.28D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1155.79172078117 -1155.53629988093 0.255420900233 -1156.00711160354 -0.470811722611 -1156.09849825924 -0.091386655700 -1156.21196688059 -0.113468621350 -1156.22272790999 -0.010761029395 -1156.22392089497 -0.001192984984 -1156.22409383784 -0.000172942866 -1156.22411083058 -0.000016992738 -1156.22420059884 -0.000089768268 -1156.22420336131 -0.000002762469 -1156.22420132269 0.000002038620 -1156.22420432767 -0.000003004976 -1156.22420444700 -0.000000119333 -1156.22420445066 -0.000000003658 -1156.22420445082 -0.000000000162 -1156.22420445083 -0.000000000005 -1156.22420445083 -0.000000000003 -1156.22420445 18 1.152538624562e+03 -6.145518586174e+03 2.120901902014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57511522e+00 -9.97232857e-01 7.11451621e-02 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 9 9 9 8 8 8 7 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 0.035135024 0.022798663 0.001972905 -0.003950661 -0.035517488 0.030988880 -0.009710463 -0.017413694 -0.043921223 0.005575233 0.032654237 0.013325838 -0.015237800 -0.022861711 -0.017602102 0.019850936 0.025553867 -0.004828070 -0.002224640 -0.006994985 -0.000592505 -0.036373414 -0.001156470 0.002343846 -0.003085651 -0.014131928 0.003319161 0.004873065 0.001058350 0.001008994 0.008566159 -0.017256812 -0.005014461 0.022469249 -0.003225899 -0.005902699 -0.008735365 -0.006676194 -0.006723957 0.014795133 0.034138986 0.007475450 0.015854441 0.009615308 0.001022692 0.002299171 0.000248742 -0.000053079 0.001134887 -0.002395127 0.010300075 -0.014965618 0.020704760 0.006685505 -0.015833338 -0.008008149 -0.001402875 -0.003757319 -0.004479924 0.010301696 -0.009822753 -0.004683380 -0.001027198 0.002598948 0.003331547 0.006032924 -0.001854692 -0.006028741 -0.001417991 -0.004190969 -0.004152637 -0.000704454 -0.012849049 -0.003272833 -0.000172839 0.005815468 -0.001342185 -0.000861808 0.000805711 0.005033815 0.001141656 0.004494942 0.001566087 0.003403329 0.001784913 0.001476852 -0.006261085 -0.001701640 -0.002698987 0.005412577 -0.005283955 -0.002983504 -0.000285678 0.003524048 0.007099437 -0.007963507 0.043921223 0.013032292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1156.25982478567 -1156.25993920137 -0.000114415694 -1156.25994080258 -0.000001601213 -1156.25993942216 0.000001380425 -1156.25997001572 -0.000030593564 -1156.25997333486 -0.000003319139 -1156.25997194527 0.000001389591 -1156.25997386197 -0.000001916699 -1156.25997396967 -0.000000107706 -1156.25997397011 -0.000000000436 -1156.25997397020 -0.000000000095 -1156.25997397026 -0.000000000055 -1156.25997397032 -0.000000000061 -1156.25997397 13 1.150992211527e+03 -6.099095904630e+03 2.098702850602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301035 -24.298489 -24.292560 -18.844972 -18.806147 -18.748319 -14.042936 -10.147453 -10.079823 -10.023562 -9.970360 -9.968787 -9.962513 -9.945727 -9.942924 -9.941300 -9.940090 -9.931980 -9.930139 -9.925662 -9.922635 -9.916369 -1.181560 -1.108338 -1.100087 -1.057488 -0.973218 -0.962900 -0.871273 -0.816748 -0.798872 -0.734792 -0.726927 -0.717115 -0.696892 -0.641563 -0.636319 -0.607694 -0.578631 -0.575693 -0.568809 -0.539876 -0.524894 -0.508880 -0.508235 -0.502796 -0.484626 -0.458107 -0.455189 -0.448028 -0.444816 -0.433263 -0.423132 -0.415159 -0.405888 -0.400965 -0.398034 -0.383914 -0.382566 -0.376891 -0.368160 -0.363659 -0.354482 -0.354245 -0.352531 -0.348445 -0.340624 -0.336576 -0.335821 -0.331269 -0.321869 -0.311655 -0.286089 -0.275802 -0.265880 -0.256624 -0.248386 -0.219373 -0.211290 -0.127876 -0.089245 -0.070052 -0.050838 -0.035260 -0.005282 0.012869 0.036386 0.047335 0.056123 0.078278 0.083377 0.088996 0.101423 0.108055 0.113857 0.115444 0.132992 0.138476 0.144629 0.151801 0.152602 0.162677 0.169664 0.175860 0.184443 0.197686 0.206533 0.215037 0.222387 0.235174 0.239109 0.244984 0.249445 0.252077 0.254146 0.265296 0.270161 0.276214 0.284086 0.292940 0.298137 0.303983 0.307512 0.323299 0.323987 0.327904 0.334802 0.338110 0.345287 0.348472 0.360784 0.365138 0.370272 0.371752 0.378611 0.381501 0.385572 0.390787 0.397195 0.399854 0.404576 0.419077 0.425056 0.428622 0.432484 0.437773 0.455084 0.458818 0.465176 0.481720 0.491777 0.519906 0.525113 0.531198 0.548963 0.577375 0.584366 0.591900 0.596049 0.602939 0.611417 0.616219 0.636380 0.639126 0.664362 0.684648 0.692053 0.703178 0.723480 0.728646 0.754825 0.762451 0.775196 0.780717 0.789463 0.798282 0.817767 0.858848 0.872084 0.881358 0.895495 0.906485 0.913975 0.940293 0.949628 0.959341 0.966266 0.970504 0.975341 0.999427 1.016417 1.027017 1.040819 1.045302 1.054663 1.074865 1.092274 1.101984 1.121868 1.127481 1.143371 1.152461 1.184301 1.206166 1.229125 1.253715 1.299653 1.321095 1.350921 1.441269 1.456176 1.490034 1.613532 1.699757 1.736554 1.801433 1.851607 2.178769 22.216288 22.277490 22.411554 22.450594 22.519536 22.543387 22.551381 22.553656 22.579740 22.636555 22.644667 22.664947 22.692319 22.744576 22.764020 31.533029 41.429346 41.517385 41.558883 52.913540 52.935921 53.063621 37.166721 37.166831 37.167193 29.115899 29.116263 29.117235 22.042881 15.964965 15.956799 15.956886 15.956624 15.954558 15.954865 15.953334 15.954002 15.955114 15.955262 15.953628 15.953116 15.954650 15.955364 15.954244 3.298931 3.871982 3.883487 2.497609 2.796142 2.468459 2.109435 1.529206 1.619044 1.653667 1.752178 1.711535 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13103 0.86124 1.03030 0.91306 1.23453 1.28636 1.38838 0.39653 0.43195 0.49376 1.13104 0.86124 1.03112 0.91333 1.33873 1.19189 1.37396 0.46005 0.38111 0.48475 1.13102 0.86124 1.02999 0.91289 1.36084 1.38110 1.16908 0.47290 0.48434 0.36591 1.13251 0.85920 0.97005 0.86919 1.31472 1.03135 1.03446 0.45427 0.32956 0.28724 1.13235 0.85939 0.95338 0.89161 1.19754 1.25276 1.00034 0.41473 0.49292 0.22763 1.13247 0.85922 0.96411 0.88135 1.04478 1.06107 1.29016 0.19825 0.40810 0.46959 1.15914 0.83101 0.82345 0.77132 0.96124 1.09211 1.07148 0.11078 0.36268 0.29656 1.17439 0.81408 0.76603 0.30554 0.82385 0.84925 0.89985 -0.09885 0.04972 -0.07680 1.17442 0.81378 0.75086 0.54345 0.89465 0.78629 0.89015 -0.01008 0.15728 -0.10718 1.17428 0.81405 0.75590 0.38642 0.90441 0.86016 0.86962 -0.20621 0.08326 0.00473 1.17431 0.81396 0.74417 0.62162 0.90994 0.83675 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0.50608 0.20031 0.51109 0.20703 0.51425 0.24156 0.51416 0.24130 0.46823 0.13359 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 F F F O O O N 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 -0.167145 -0.167233 -0.169312 -0.282538 -0.422629 -0.309105 -0.479761 0.492943 0.106387 0.353374 -0.587041 0.129066 0.139811 -0.347555 -0.366415 -0.196219 -0.308879 0.247790 -0.304717 -0.226630 -0.224852 0.154262 0.275198 0.382198 0.319182 0.261946 0.235486 0.293611 0.281879 0.244190 0.244533 0.398175 0.00000 -2.48468050e+00 -3.67119192e-01 -1.22714805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3154 -0.9331 -0.3119 6.3916 -116.9999 -127.3554 -118.3963 14.2224 11.6700 3.7694 3.9173 -6.4382 2.5209 14.2224 11.6700 3.7694 -216.3968 13.9951 -16.8730 3.7247 10.6410 84.5805 -41.0580 -7.0916 -1.2146 0.8896 -8565.7552 -712.9576 -1510.3640 -65.2398 417.9758 -379.7166 -313.0810 452.5934 -250.5683 -1642.5787 -1714.5069 -373.5499 -38.8559 185.8261 -59.3647 0 -1156.259974 2.626E-9 1.095E-5 2.9124516,-4.7866673,1.8742157,10.5740097,8.6763366,2.8024388 C01 [X(C15H10F3N1O3)] -2.4846805 -0.3671192 -0.1227148 @ 0.000000437 -0.000006163 0.000005100 0.000006346 -0.000004879 0.000008068 -0.000003351 -0.000001817 -0.000018460 -0.000000008 -0.000026282 -0.000025391 -0.000012876 0.000004455 -0.000026414 -0.000019737 -0.000001043 -0.000013721 0.000009526 -0.000007484 0.000006466 0.000000910 -0.000003437 -0.000007601 -0.000006229 0.000010163 0.000023819 -0.000004814 -0.000034444 -0.000002673 0.000002131 0.000012957 0.000004028 0.000002531 0.000034935 0.000029781 0.000006130 -0.000013663 -0.000014688 -0.000000264 -0.000004602 -0.000000578 0.000002402 0.000003191 -0.000000524 -0.000000716 0.000002108 0.000002776 0.000005425 0.000004580 -0.000010928 -0.000011257 0.000029691 0.000002858 0.000005046 -0.000004272 0.000000240 -0.000005629 -0.000004055 -0.000005849 -0.000000759 0.000005005 0.000006283 0.000021523 0.000013024 0.000030246 0.000001192 -0.000005604 0.000004576 0.000002416 0.000000544 -0.000006007 0.000002199 -0.000001244 0.000002570 0.000000460 -0.000004577 0.000006210 0.000001220 -0.000005025 0.000002395 -0.000003883 -0.000001779 -0.000000154 -0.000001346 0.000004990 0.000000132 0.000000006 0.000001181 -0.000001692 0.000000535 0.000000631 -0.000000240 0.000000435 0.000002919 -0.000000628 299.16060959999976 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000099467 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.16060959999976 0 1 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26264.inp" -scrdir="/scratch/" chk=000099467-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 000099467 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 19 19 19 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 2 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 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| 0.000130 0.000037 0.150371 0.030526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254511e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.1408501661 240 568 240 79 79 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 32 32 32 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261966 0.000000 2.272057 2.264814 0.000000 7.667490 7.430107 7.099217 0.000000 8.915518 8.548839 7.046934 5.849612 0.000000 6.828882 6.341078 5.040369 4.571934 2.287239 0.000000 6.022401 5.626758 5.001057 2.333699 4.545264 2.642858 0.000000 4.822976 4.575782 4.212863 2.938246 5.732063 3.639021 1.417988 0.000000 8.508677 8.034056 7.297739 2.420774 3.769098 3.144105 2.514839 3.877762 0.000000 2.430595 2.439774 2.435185 5.326659 7.248194 5.027574 3.711643 2.450196 6.225859 0.000000 3.651863 3.344216 2.802207 4.337353 5.910588 3.674363 2.410573 1.421669 4.898643 1.407611 0.000000 7.288103 6.928000 6.373563 1.275171 4.667463 3.315546 1.380679 2.510497 1.540206 4.948128 3.735056 0.000000 8.824984 8.329860 7.308803 3.789167 2.407984 2.479460 3.196065 4.604350 1.445277 6.709675 5.312199 2.724180 0.000000 5.057337 5.030870 5.062685 2.865379 6.976556 4.994463 2.512758 1.422916 4.595386 2.824816 2.456480 3.063861 5.593000 0.000000 2.863989 3.209764 3.713317 5.301210 8.272046 6.086014 4.263174 2.847683 6.706723 1.416172 2.457627 5.262830 7.431081 2.460762 0.000000 4.239426 4.459996 4.846469 4.229296 8.133057 6.050123 3.777783 2.448303 5.994055 2.430068 2.816504 4.469233 6.933203 1.411416 1.409598 0.000000 9.706305 9.191778 8.624041 2.686550 4.830411 4.531909 3.697325 4.934900 1.422246 7.358441 6.099947 2.444648 2.446017 5.363187 7.663523 6.768587 0.000000 1.418252 1.427484 1.415909 6.751795 7.825893 5.658391 4.923961 3.822862 7.392472 1.500751 2.515347 6.245942 7.672790 4.325115 2.517196 3.803265 8.608782 0.000000 10.225248 9.680397 8.632251 4.864103 2.671253 3.650801 4.602261 6.016918 2.478785 8.130043 6.728947 3.970180 1.427847 6.951537 8.851791 8.315101 2.790561 9.060795 0.000000 10.977678 10.409127 9.752131 4.077087 4.969195 5.256989 4.958969 6.265407 2.485162 8.658243 7.353262 3.790686 2.846380 6.763065 9.035313 8.170417 1.406890 9.847525 2.426884 0.000000 11.217249 10.635639 9.760098 4.996943 4.065887 4.902790 5.332684 6.730811 2.879284 9.004658 7.630064 4.399418 2.477144 7.462186 9.572563 8.866476 2.437227 10.054831 1.404457 1.411557 0.000000 8.022412 7.572910 6.289668 4.574950 1.391539 1.266143 3.193422 4.439952 2.615511 6.142888 4.758391 3.347431 1.490509 5.668383 7.087732 6.865604 3.862881 6.877645 2.458404 4.329500 3.780352 0.000000 3.968150 3.473787 2.451453 4.849536 5.207007 2.971221 2.615765 2.186212 4.869885 2.172840 1.095298 3.993649 4.985177 3.450998 3.446943 3.911737 6.184661 2.722000 6.353801 7.317383 7.394932 4.176359 0.000000 6.075993 5.577195 4.689539 3.233605 3.716310 1.641296 1.042232 2.094292 2.621918 3.928363 2.522921 2.068120 2.801569 3.408998 4.769184 4.542260 3.979496 4.895973 4.209628 5.062661 5.160827 2.397964 2.266190 0.000000 6.120811 6.088738 6.121065 2.154144 7.157992 5.379706 2.762129 2.173158 4.295407 3.915446 3.439970 2.783268 5.484800 1.090711 3.453349 2.188025 4.807216 5.415740 6.747674 6.210083 7.067468 5.836513 4.346379 3.784451 0.000000 2.586659 3.244589 4.066339 6.317682 9.292312 7.103470 5.356659 3.941516 7.797358 2.183861 3.447152 6.343132 8.519822 3.453567 1.093872 2.184290 8.733241 2.728373 9.942036 10.111998 10.665264 8.138706 4.347292 5.839279 4.361777 0.000000 4.907817 5.253392 5.819724 4.665847 9.083710 7.059761 4.671162 3.436440 6.693474 3.424144 3.911372 5.153812 7.747168 2.165942 2.169289 1.094880 7.306483 4.683521 9.090554 8.712160 9.526568 7.803855 5.006598 5.517111 2.511926 2.511982 0.000000 9.697483 9.217764 8.848474 2.213144 5.814066 5.243286 3.852816 4.876424 2.145257 7.312183 6.172382 2.506448 3.423752 5.014019 7.417237 6.377116 1.093730 8.658527 3.883573 2.178553 3.433857 4.748374 6.441322 4.385041 4.287054 8.447629 6.774527 0.000000 10.609880 10.067985 8.864990 5.853151 2.228149 3.827731 5.315902 6.704090 3.458415 8.649756 7.246754 4.874320 2.167737 7.750623 9.490376 9.073481 3.882675 9.446808 1.092241 3.420103 2.167210 2.595986 6.729563 4.753954 7.643210 10.568063 9.906391 4.975442 0.000000 11.872535 11.286344 10.736357 4.655082 6.028174 6.339046 5.857652 7.095064 3.465939 9.516736 8.255183 4.609665 3.941254 7.442785 9.789669 8.831154 2.169383 10.756755 3.425732 1.095026 2.182573 5.424164 8.291493 6.057277 6.776976 10.847351 9.274853 2.508307 4.334928 0.000000 12.264421 11.656356 10.746435 6.050911 4.656747 5.805466 6.417042 7.819582 3.973802 10.073912 8.691280 5.492372 3.463693 8.554837 10.663231 9.959968 3.435808 11.092476 2.170192 2.185910 1.094559 4.627724 8.411320 6.201681 8.142649 11.756315 10.611451 4.349722 2.497584 2.530786 0.000000 8.540329 8.206747 6.564625 6.447107 0.995320 2.325882 4.857182 5.886067 4.536392 7.088360 5.826042 5.228548 3.261315 7.204819 8.219403 8.248352 5.702029 7.485577 3.649812 5.929836 5.049032 1.954073 4.998331 3.927587 7.523684 9.189456 9.248200 6.642992 3.155319 6.998295 5.622419 0.000000 C15H10F3NO3 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,16,15,14,17,19,11,10,8,9,13,12,22,18,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;;s8s10;s4s7s9;s9;s8;s10;s14s15;s9;s1s2s3s10;s13;s17;s19s20;s5s6s13;s11;s7;s14;s15;s16;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5672334 0.1280316 0.1076801 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= 11628 NPrTT= 61218 LenC2= 9556 LenP2D= 30683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.28D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1155.84263290019 -1155.85178611579 -0.009153215597 -1155.62422073372 0.227565382071 -1155.82669540324 -0.202474669519 -1156.21710324930 -0.390407846069 -1156.24036085909 -0.023257609786 -1156.25593092282 -0.015570063732 -1156.25935958628 -0.003428663456 -1156.25974967494 -0.000390088664 -1156.25995390064 -0.000204225700 -1156.25997246144 -0.000018560798 -1156.25995938974 0.000013071704 -1156.25995901804 0.000000371700 -1156.25995862012 0.000000397917 -1156.25996360032 -0.000004980203 -1156.25996398702 -0.000000386695 -1156.25996399395 -0.000000006927 -1156.25996399509 -0.000000001146 -1156.25996399516 -0.000000000072 -1156.25996399521 -0.000000000046 -1156.25996400 20 1.150992204883e+03 -6.099095828319e+03 2.098702809274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 7.93D+02 1.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 2.05D+02 3.03D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 6.98D-01 8.92D-02. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 6.49D-04 2.13D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 1.63D-07 3.00D-05. 21 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 2.01D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 4.20D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.480 2.405 198.041 9.346 -0.880 80.421 561.026 -18.346 432.623 14.591 3.121 130.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3416.200S 2017-06-28T08:07:39.000+02:00 -24.30103 -24.29848 -24.29255 -18.84498 -18.80615 -18.74832 -14.04293 -10.14745 -10.07983 -10.02356 -9.97036 -9.96880 -9.96251 -9.94573 -9.94293 -9.94131 -9.94009 -9.93198 -9.93013 -9.92566 -9.92263 -9.91636 -1.18155 -1.10833 -1.10008 -1.05749 -0.97322 -0.96290 -0.87127 -0.81676 -0.79887 -0.73479 -0.72693 -0.71711 -0.69689 -0.64156 -0.63632 -0.60770 -0.57863 -0.57569 -0.56881 -0.53987 -0.52490 -0.50888 -0.50823 -0.50280 -0.48463 -0.45811 -0.45519 -0.44803 -0.44482 -0.43327 -0.42313 -0.41516 -0.40589 -0.40096 -0.39803 -0.38391 -0.38256 -0.37689 -0.36816 -0.36366 -0.35448 -0.35424 -0.35253 -0.34845 -0.34062 -0.33657 -0.33582 -0.33127 -0.32187 -0.31166 -0.28609 -0.27581 -0.26589 -0.25662 -0.24839 -0.21938 -0.21129 -0.12788 -0.08925 -0.07005 -0.05084 -0.03527 -0.00528 0.01286 0.03639 0.04734 0.05612 0.07827 0.08337 0.08901 0.10140 0.10805 0.11386 0.11544 0.13298 0.13847 0.14463 0.15180 0.15261 0.16267 0.16965 0.17585 0.18444 0.19766 0.20651 0.21505 0.22238 0.23515 0.23909 0.24495 0.24943 0.25210 0.25416 0.26526 0.27018 0.27618 0.28409 0.29294 0.29817 0.30395 0.30751 0.32332 0.32394 0.32787 0.33480 0.33807 0.34529 0.34846 0.36080 0.36516 0.37025 0.37174 0.37861 0.38149 0.38559 0.39080 0.39720 0.39985 0.40457 0.41907 0.42507 0.42863 0.43249 0.43778 0.45507 0.45880 0.46517 0.48174 0.49178 0.51995 0.52512 0.53117 0.54896 0.57739 0.58436 0.59189 0.59604 0.60295 0.61142 0.61618 0.63639 0.63911 0.66427 0.68465 0.69203 0.70318 0.72347 0.72866 0.75482 0.76247 0.77522 0.78073 0.78947 0.79829 0.81780 0.85888 0.87213 0.88136 0.89549 0.90649 0.91397 0.94031 0.94965 0.95935 0.96628 0.97049 0.97533 0.99944 1.01644 1.02706 1.04077 1.04531 1.05464 1.07485 1.09228 1.10197 1.12186 1.12747 1.14337 1.15245 1.18429 1.20614 1.22910 1.25370 1.29963 1.32108 1.35091 1.44128 1.45618 1.49004 1.61352 1.69977 1.73653 1.80139 1.85159 2.17875 22.21629 22.27749 22.41156 22.45059 22.51953 22.54338 22.55139 22.55366 22.57973 22.63656 22.64466 22.66494 22.69232 22.74457 22.76402 31.53303 41.42934 41.51738 41.55888 52.91355 52.93592 53.06363 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 F F F O O O N 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 -0.167134 -0.167245 -0.169314 -0.282556 -0.422600 -0.309065 -0.479749 0.492896 0.106404 0.353557 -0.587050 0.129226 0.139719 -0.347693 -0.366469 -0.196064 -0.308925 0.247775 -0.304688 -0.226626 -0.224828 0.154216 0.275095 0.382178 0.319137 0.261999 0.235413 0.293586 0.281879 0.244208 0.244533 0.398185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O O O N C C C C C C C C C C C C C C C -0.167134 -0.167245 -0.169314 -0.282556 -0.024415 -0.309065 -0.097571 0.492896 0.106404 0.353557 -0.311955 0.129226 0.139719 -0.028555 -0.104471 0.039349 -0.015338 0.247775 -0.022808 0.017582 0.019705 0.154216 0.00000 2.47867850e+00 4.25168905e-01 -2.64211492e-03 3.11480489e+02 2.40519524e+00 1.98041106e+02 9.34634884e+00 -8.80023480e-01 8.04213225e+01 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