Gaussian 09 GINC-KIMIK2064 CBGUSER 000266070 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4516.inp" -scrdir="/scratch/" chk=000266070.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266070 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 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 1 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 1.0078250 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 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 (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 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 17 4 5 18 19 7 8 6 9 10 11 20 12 21 14 22 15 23 13 24 13 25 17 16 26 16 27 28 1.2113 1.1564 1.5 1.5247 1.1168 1.1088 1.4054 1.4038 1.492 1.4042 1.4018 1.3933 1.0944 1.3955 1.0893 1.3969 1.093 1.3972 1.0907 1.4064 1.0915 1.4048 1.091 1.4321 1.3987 1.0893 1.3994 1.0891 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 18 3 3 7 1 1 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 5 18 19 18 19 19 7 8 8 3 6 6 9 10 10 11 20 20 12 21 21 14 22 22 15 23 23 13 24 24 13 25 25 12 17 17 16 26 26 16 27 27 15 28 28 111.8163 108.8122 112.0255 108.3769 110.5183 104.9868 119.9157 120.2373 119.8392 120.3818 122.1619 117.435 118.1684 121.9363 119.8832 120.2843 119.6623 120.0534 120.1658 120.3151 119.5174 120.0439 119.4798 120.4749 119.8976 120.3711 119.7255 119.6719 120.2447 120.0833 119.7626 120.1962 120.0412 120.2755 119.893 119.8315 119.9414 119.9497 120.1076 120.1163 119.9203 119.9632 120.1092 119.9615 119.9288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 17 17 13 13 25 25 -1 -2 179.9483 estimate D2E/DX2|estimate D2E/DX2 179.9781 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 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 20 20 4 4 21 21 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 8 7 8 7 8 1 6 1 6 1 6 11 20 11 20 12 21 12 21 9 10 9 10 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 16 26 16 26 16 27 16 27 12 17 12 17 11 17 11 17 15 28 15 28 14 28 14 28 -51.0458 129.9701 68.632 -110.3521 -175.741 5.2749 90.0046 -91.6399 -29.9288 148.4267 -144.4656 33.8898 -179.2545 0.7927 -0.2663 179.7809 179.1083 -0.4102 0.1234 -179.3951 29.8712 -148.8565 -148.4529 32.8194 -179.8415 -0.2748 -1.0867 178.4799 179.3492 0.2288 0.6427 -178.4776 0.1723 -179.8817 -179.875 0.071 0.1108 -179.8455 179.6331 -0.3232 0.7366 -179.6681 -178.8257 0.7696 0.1487 -179.6682 179.2747 -0.5422 0.0635 -179.9968 -179.8825 0.0571 -0.2052 179.8551 179.7512 -0.1885 0.0566 179.7906 -179.538 0.1959 -0.5008 179.7651 179.316 -0.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6944 LenP2D= 23349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.90D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00616 0.00770 0.01523 0.01716 0.02011 0.02026 0.02034 0.02062 0.02072 0.02079 0.02091 0.02093 0.02099 0.02104 0.02109 0.02110 0.02114 0.02119 0.02122 0.02161 0.03327 0.05135 0.05843 0.06452 0.07611 0.09070 0.12662 0.15747 0.15982 0.15997 0.16000 0.16000 0.16001 0.16005 0.16010 0.16121 0.19033 0.21950 0.22001 0.22012 0.22679 0.23082 0.23576 0.24115 0.24907 0.25034 0.25737 0.28422 0.30291 0.31854 0.32215 0.32630 0.34309 0.34461 0.34541 0.34645 0.34698 0.34821 0.34886 0.34908 0.34957 0.37165 0.40711 0.41170 0.41533 0.41639 0.42215 0.44714 0.44904 0.45465 0.45598 0.45736 0.46233 0.46577 0.48966 0.82534 1.19355 RFO step: Lambda=-2.73261023D-07. 1 2 3 0.00188304 0.00000154 0.00000000 0.00000090 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.39410 2.26072 2.88875 2.91398 2.08820 2.08565 2.68403 2.67969 2.83375 2.68914 2.68590 2.65883 2.07052 2.66190 2.07234 2.65998 2.06932 2.66648 2.06795 2.68912 2.06829 2.68621 2.06834 2.72073 2.67723 2.06980 2.67263 2.06973 2.07059 1.95495 1.90991 1.92297 1.84701 1.94266 1.88333 2.09673 2.11402 2.07232 2.07651 2.11245 2.09394 2.06077 2.14357 2.07883 2.10875 2.08337 2.09106 2.11205 2.08959 2.08147 2.10323 2.06093 2.11903 2.10050 2.10267 2.07996 2.09595 2.10140 2.08584 2.09293 2.10329 2.08697 2.08437 2.10040 2.09841 2.09424 2.09497 2.09398 2.09587 2.09349 2.09383 2.09371 2.09542 2.09406 3.14051 3.13931 -0.93140 2.22665 1.11121 -2.01392 -3.10395 0.05410 1.67758 -1.43877 -0.40246 2.76437 -2.44404 0.72280 -3.12681 0.01495 -0.00128 3.14048 3.12405 -0.00365 -0.00131 -3.12901 0.04066 -3.09538 -3.12671 0.02044 -3.13957 0.00141 -0.00332 3.13766 3.13707 0.00734 0.00109 -3.12864 0.00140 3.14149 -3.14037 -0.00027 0.00375 -3.13590 3.13152 -0.00813 0.00237 -3.13934 -3.13858 0.00289 0.00207 -3.13755 3.13195 -0.00766 0.00105 3.14025 -3.13906 0.00014 -0.00359 3.14039 3.13607 -0.00313 0.00083 3.14116 -3.14065 -0.00031 -0.00304 3.13981 3.13658 -0.00376 0.00018 -0.00003 -0.00010 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00012 0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00007 0.00005 -0.00003 0.00002 0.00005 -0.00001 0.00006 -0.00008 0.00002 0.00006 0.00003 -0.00010 0.00006 -0.00009 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00010 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00020 0.00013 -0.00029 0.00005 0.00006 -0.00006 0.00006 -0.00029 0.00004 -0.00006 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00041 0.00012 -0.00029 0.00032 0.00052 -0.00023 0.00022 -0.00029 0.00007 0.00000 0.00006 -0.00005 0.00015 -0.00016 0.00001 -0.00007 -0.00002 0.00009 -0.00004 0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00005 0.00007 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00047 0.00167 0.00029 0.00024 0.00051 0.00046 0.00012 0.00008 -0.00065 -0.00103 -0.00077 -0.00115 -0.00095 -0.00133 0.00010 0.00004 0.00015 0.00008 -0.00013 -0.00014 -0.00017 -0.00019 0.00146 0.00123 0.00185 0.00162 -0.00008 -0.00002 0.00014 0.00020 -0.00004 -0.00006 -0.00027 -0.00029 -0.00005 -0.00008 0.00002 -0.00002 0.00010 0.00004 0.00011 0.00006 0.00004 -0.00022 -0.00002 -0.00028 0.00022 0.00005 0.00024 0.00007 -0.00003 0.00004 0.00001 0.00008 0.00000 -0.00007 0.00006 -0.00001 -0.00010 -0.00011 0.00016 0.00015 -0.00003 -0.00002 0.00014 0.00015 0.00008 0.00019 -0.00033 0.00023 0.00001 -0.00005 0.00008 -0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00004 0.00011 0.00001 0.00005 0.00001 -0.00005 -0.00001 0.00001 0.00006 0.00000 0.00001 0.00006 0.00027 -0.00020 -0.00007 -0.00028 0.00026 0.00006 -0.00008 0.00002 0.00012 0.00000 -0.00011 0.00004 -0.00010 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00014 -0.00036 -0.00076 -0.00025 -0.00065 0.00011 -0.00029 0.00148 0.00150 0.00118 0.00119 0.00105 0.00107 -0.00002 -0.00013 0.00038 0.00027 -0.00002 -0.00001 -0.00042 -0.00041 0.00000 0.00029 -0.00001 0.00028 0.00005 0.00033 -0.00024 0.00004 -0.00038 -0.00010 -0.00008 0.00020 -0.00010 -0.00017 0.00001 -0.00006 0.00018 0.00008 0.00017 0.00007 0.00028 0.00002 -0.00001 -0.00026 0.00036 0.00012 0.00008 -0.00016 -0.00015 0.00003 -0.00008 0.00010 0.00010 -0.00008 0.00021 0.00003 0.00000 -0.00020 0.00025 0.00006 -0.00032 -0.00012 -0.00008 0.00012 0.00023 -0.00001 -0.00019 -0.00006 0.00006 0.00002 0.00002 0.00004 -0.00033 0.00004 -0.00002 -0.00006 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00006 0.00007 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00008 -0.00002 0.00000 -0.00035 0.00038 -0.00049 0.00025 0.00024 0.00003 0.00028 -0.00036 0.00009 0.00012 0.00005 -0.00016 0.00019 -0.00026 0.00007 -0.00009 -0.00003 0.00011 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00007 -0.00002 0.00009 0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00052 0.00182 -0.00007 -0.00052 0.00026 -0.00019 0.00023 -0.00021 0.00083 0.00047 0.00041 0.00004 0.00011 -0.00026 0.00009 -0.00009 0.00052 0.00034 -0.00015 -0.00015 -0.00059 -0.00059 0.00146 0.00152 0.00183 0.00190 -0.00003 0.00031 -0.00009 0.00024 -0.00042 -0.00016 -0.00035 -0.00010 -0.00015 -0.00025 0.00003 -0.00007 0.00028 0.00012 0.00028 0.00012 0.00032 -0.00019 -0.00003 -0.00054 0.00057 0.00016 0.00032 -0.00009 -0.00017 0.00008 -0.00007 0.00018 0.00010 -0.00014 0.00026 0.00002 -0.00010 -0.00030 0.00041 0.00021 -0.00035 -0.00014 0.00006 0.00027 2.39434 2.26071 2.88856 2.91391 2.08826 2.08566 2.68405 2.67972 2.83342 2.68919 2.68588 2.65877 2.07053 2.66191 2.07229 2.65997 2.06935 2.66650 2.06801 2.68918 2.06830 2.68625 2.06834 2.72071 2.67721 2.06980 2.67270 2.06971 2.07059 1.95460 1.91029 1.92248 1.84725 1.94289 1.88336 2.09701 2.11366 2.07241 2.07663 2.11251 2.09378 2.06096 2.14331 2.07890 2.10866 2.08335 2.09118 2.11201 2.08961 2.08148 2.10320 2.06091 2.11907 2.10043 2.10265 2.08005 2.09601 2.10137 2.08580 2.09291 2.10330 2.08698 2.08437 2.10042 2.09840 2.09422 2.09498 2.09398 2.09588 2.09349 2.09382 2.09372 2.09539 2.09407 3.14103 3.14113 -0.93148 2.22612 1.11147 -2.01411 -3.10372 0.05388 1.67841 -1.43830 -0.40206 2.76442 -2.44393 0.72254 -3.12672 0.01486 -0.00076 3.14082 3.12391 -0.00380 -0.00190 -3.12960 0.04212 -3.09386 -3.12488 0.02233 -3.13960 0.00171 -0.00341 3.13790 3.13666 0.00718 0.00074 -3.12874 0.00125 3.14124 -3.14033 -0.00034 0.00403 -3.13578 3.13180 -0.00801 0.00269 -3.13954 -3.13861 0.00235 0.00264 -3.13738 3.13228 -0.00775 0.00088 3.14032 -3.13913 0.00032 -0.00349 3.14025 3.13634 -0.00311 0.00073 3.14086 -3.14024 -0.00010 -0.00339 3.13966 3.13664 -0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000032 0.007777 0.001883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.745681e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 17 4 5 18 19 7 8 6 9 10 11 20 12 21 14 22 15 23 13 24 13 25 17 16 26 16 27 28 1.2669 1.1963 1.5287 1.542 1.105 1.1037 1.4203 1.418 1.4996 1.423 1.4213 1.407 1.0957 1.4086 1.0966 1.4076 1.095 1.411 1.0943 1.423 1.0945 1.4215 1.0945 1.4397 1.4167 1.0953 1.4143 1.0953 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 18 3 3 7 1 1 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 5 18 19 18 19 19 7 8 8 3 6 6 9 10 10 11 20 20 12 21 21 14 22 22 15 23 23 13 24 24 13 25 25 12 17 17 16 26 26 16 27 27 15 28 28 112.0103 109.4298 110.1778 105.8257 111.306 107.907 120.134 121.1244 118.735 118.9753 121.0346 119.974 118.0733 122.8176 119.1083 120.8224 119.3686 119.8091 121.0113 119.7245 119.2595 120.506 118.0824 121.4115 120.3495 120.474 119.1731 120.089 120.4014 119.5095 119.916 120.5094 119.5745 119.4259 120.3442 120.2298 119.9908 120.0331 119.976 120.0843 119.948 119.9676 119.9606 120.0588 119.9806 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 2 17 13 25 -1 179.938 -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 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 20 20 4 4 21 21 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 8 7 8 7 8 1 6 1 6 1 6 11 20 11 20 12 21 12 21 9 10 9 10 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 16 26 16 26 16 27 16 27 12 17 12 17 11 17 11 17 15 28 15 28 14 28 14 -53.3654 127.5776 63.6677 -115.3893 -177.8434 3.0995 96.1183 -82.4353 -23.0595 158.3869 -140.0332 41.4132 -179.1528 0.8568 -0.0734 179.9362 178.9951 -0.2092 -0.0749 -179.2791 2.3295 -177.3523 -179.1473 1.171 -179.8838 0.0806 -0.1899 179.7744 179.7411 0.4206 0.0625 -179.258 0.08 179.9943 -179.9297 -0.0154 0.215 -179.6737 179.4229 -0.4658 0.1357 -179.871 -179.8275 0.1658 0.1185 -179.7683 179.4478 -0.439 0.0601 179.923 -179.8549 0.008 -0.206 179.931 179.6838 -0.1792 0.0473 179.9753 -179.946 -0.0179 -0.1742 179.8978 179.7126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.004872 0.000000 2.379101 6.886753 0.000000 3.208348 5.386792 1.500048 0.000000 1.211269 7.594048 1.524733 2.504981 0.000000 2.370072 8.135296 2.578207 3.386629 1.491999 0.000000 3.235135 4.837794 2.515580 1.405413 2.996512 4.016554 0.000000 4.532384 4.838110 2.518271 1.403808 3.656953 4.182157 2.430885 0.000000 2.867155 9.416617 3.792595 4.733045 2.485160 1.404241 5.226991 5.585081 0.000000 3.583209 7.626840 3.026716 3.415963 2.530591 1.401822 4.222776 3.748528 2.428690 0.000000 4.556950 3.508560 3.797873 2.427200 4.321114 5.166065 1.393267 2.806560 6.392161 5.125687 0.000000 5.557594 3.505580 3.800545 2.426293 4.805705 5.298585 2.804367 1.395494 6.691562 4.744062 2.437934 0.000000 5.566470 2.588544 4.298215 2.798250 5.072520 5.714576 2.420602 2.422186 7.042272 5.347405 1.406433 1.404756 0.000000 4.244719 10.158498 4.953479 5.785179 3.775903 2.426374 6.339603 6.432265 1.396873 2.802138 7.390953 7.473710 7.903304 0.000000 4.754918 8.524590 4.396247 4.768692 3.804601 2.422769 5.539080 4.924920 2.797935 1.397195 6.325533 5.796625 6.438486 2.424579 0.000000 5.020458 9.756684 5.196252 5.799287 4.289501 2.798096 6.470386 6.156232 2.420348 2.423335 7.362020 7.089715 7.641304 1.398731 1.399394 0.000000 6.901895 1.156402 5.730352 4.230391 6.460990 7.039168 3.729440 3.730502 8.340187 6.580485 2.456986 2.454776 1.432142 9.129263 7.554530 8.780554 0.000000 2.548122 7.314174 1.116828 2.139604 2.155419 3.441470 2.867459 3.173401 4.463252 4.087710 4.157368 4.374875 4.768754 5.721253 5.434990 6.126472 6.172539 0.000000 3.212013 7.377358 1.108816 2.174198 2.177027 2.704270 3.447521 2.631326 3.884392 2.867168 4.600064 4.024147 4.827419 4.862239 4.099437 4.948883 6.234368 1.765572 0.000000 2.594637 5.662670 2.717698 2.166848 2.774941 3.962238 1.094393 3.420796 4.972855 4.498847 2.160122 3.898736 3.415049 6.188226 5.811316 6.542962 4.614356 2.860051 3.796703 0.000000 4.974072 5.651072 2.732290 2.168177 3.949762 4.269037 3.420692 1.089308 5.636048 3.689477 3.895844 2.152182 3.407612 6.369744 4.739464 5.992971 4.604564 3.394015 2.378904 4.323287 0.000000 2.603786 9.943860 4.081459 5.140100 2.671350 2.162705 5.486620 6.169341 1.093033 3.415775 6.725636 7.297229 7.538097 2.166718 3.890804 3.414470 8.856338 4.513598 4.320309 5.028582 6.292881 0.000000 3.885900 6.692913 2.735128 2.730373 2.761735 2.168169 3.656500 2.772563 3.420057 1.090740 4.409827 3.710100 4.429650 3.892777 2.157123 3.409702 5.647597 3.847659 2.557910 4.177782 2.722510 4.319209 0.000000 5.014909 3.494983 4.674012 3.417986 5.002193 5.878327 2.159752 3.898045 6.994323 5.941682 1.091493 3.426427 2.169883 8.005131 7.100651 8.051663 2.683808 4.936866 5.565546 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13245 0.85921 0.97355 0.84724 1.24606 1.06176 1.09619 0.40960 0.35444 0.18757 1.16035 0.82967 0.94630 0.74171 0.98028 0.94121 0.82225 0.17887 0.18848 0.20415 1.17418 0.81410 0.72060 0.72195 0.88264 0.89702 0.93730 0.11243 0.17514 0.24407 1.17439 0.81396 0.76056 0.36408 0.83727 0.82440 0.92980 0.01414 0.02691 -0.26371 1.17456 0.81372 0.79364 0.34583 0.87720 0.73745 0.87918 0.10211 0.14201 0.03987 1.17433 0.81385 0.75646 0.42985 0.91111 0.82399 0.89069 -0.10308 0.10747 -0.12281 1.17434 0.81399 0.75109 0.55756 0.85556 0.83159 0.94792 0.11835 0.13069 0.19413 1.17435 0.81401 0.75141 0.54237 0.86154 0.84306 0.92927 0.17073 0.20150 0.15789 1.17438 0.81399 0.75552 0.54505 0.91538 0.80166 0.90140 0.05613 0.21290 0.20457 1.17436 0.81393 0.75439 0.55716 0.94604 0.80836 0.87291 0.16249 0.16218 0.10803 1.17438 0.81397 0.75451 0.56604 0.85498 0.83661 0.92736 0.15434 0.19041 0.10037 1.17438 0.81398 0.75433 0.55990 0.85382 0.82705 0.93889 0.15106 0.15755 0.14762 1.17427 0.81405 0.75573 0.38191 0.85366 0.85096 0.94237 0.04772 0.07323 -0.28977 1.17438 0.81412 0.75597 0.51824 0.94068 0.80010 0.88158 0.14085 0.15125 0.04974 1.17438 0.81409 0.75545 0.51471 0.91416 0.81303 0.89603 -0.03172 0.20944 0.18527 1.17441 0.81411 0.75891 0.52208 0.93162 0.79893 0.88176 0.08643 0.19157 0.06791 1.17454 0.81357 0.78421 0.30284 0.89633 0.87188 0.80264 0.17665 0.18611 0.26229 0.50052 0.23771 0.50953 0.24945 0.51203 0.20916 0.51824 0.22624 0.51306 0.21751 0.51821 0.22809 0.51447 0.22331 0.51522 0.22394 0.51803 0.24269 0.51824 0.24472 0.51786 0.24337 4.4840 2.4180 2.2068 5.5519 -109.8825 -105.3222 -96.3521 -15.7804 6.4209 3.4670 -6.0302 -1.4699 7.5001 -15.7804 6.4209 3.4670 182.8371 23.2913 54.8522 28.0689 64.6005 -12.1527 -31.8216 -18.3821 7.4955 -21.8052 -5726.0228 -943.8360 -819.8296 -953.1787 180.8878 -570.9558 186.5553 136.6015 196.8738 -1322.9808 -965.4119 -290.1386 66.6719 83.0553 -159.0865 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 0 210.1665999999999 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.239088 0.000000 2.423963 7.012776 0.000000 3.319231 5.484253 1.528662 0.000000 1.266905 7.730259 1.542010 2.545868 0.000000 2.410937 8.141136 2.633814 3.378510 1.499556 0.000000 3.389008 4.916517 2.556193 1.420327 3.067103 3.992583 0.000000 4.650576 4.913976 2.566819 1.418028 3.700948 4.177882 2.442272 0.000000 2.827913 9.087031 3.918713 4.640392 2.506419 1.423032 4.984564 5.514713 0.000000 3.706728 7.928954 3.043652 3.529387 2.564965 1.421318 4.430095 3.832812 2.452139 0.000000 4.728425 3.573121 3.855200 2.458619 4.401541 5.130300 1.406990 2.823188 6.066141 5.373923 0.000000 5.708479 3.569231 3.864851 2.460328 4.869983 5.280194 2.826851 1.408616 6.514756 4.894295 2.456251 0.000000 5.747795 2.636071 4.376724 2.848182 5.161403 5.692122 2.451971 2.449906 6.762092 5.579773 1.423019 1.421479 0.000000 4.235219 9.760895 5.090735 5.701670 3.809834 2.457638 6.101300 6.359601 1.407600 2.829141 7.044498 7.274387 7.589451 0.000000 4.867719 8.692863 4.454673 4.842310 3.850282 2.457207 5.658405 4.973657 2.826647 1.411039 6.458551 5.868415 6.558466 2.451252 0.000000 5.080977 9.581320 5.308952 5.787303 4.336826 2.838144 6.391075 6.134093 2.445834 2.447848 7.219254 6.995417 7.501485 1.416731 1.414293 0.000000 7.095454 1.196323 5.816455 4.287931 6.557941 7.013310 3.769150 3.767192 8.008479 6.837554 2.483532 2.480777 1.439749 8.744436 7.686504 8.600483 0.000000 2.495526 7.441886 1.105027 2.163731 2.127972 3.479486 2.875348 3.249174 4.612537 4.069366 4.192999 4.460811 4.847914 5.885562 5.472982 6.246077 6.260075 0.000000 3.251083 7.471813 1.103676 2.172285 2.198328 2.826533 3.464431 2.649016 4.194818 2.806950 4.630158 4.055381 4.874040 5.189427 4.151593 5.173843 6.289043 1.785824 0.000000 2.755890 5.737593 2.749779 2.178129 2.854518 3.950045 1.095674 3.434940 4.724256 4.715663 2.170903 3.922522 3.444365 5.953104 5.947359 6.481120 4.651724 2.835484 3.815700 0.000000 5.070400 5.729590 2.774904 2.180710 3.981610 4.289768 3.438588 1.096633 5.688147 3.683357 3.919769 2.167217 3.439771 6.428913 4.749771 6.037190 4.645451 3.484013 2.395895 4.344250 0.000000 2.462662 9.444107 4.205137 4.982178 2.668196 2.165920 5.107804 6.051090 1.095036 3.433867 6.235643 7.036669 7.123237 2.187947 3.921392 3.448138 8.368002 4.683951 4.669690 4.615573 6.337208 0.000000 4.064093 7.385694 2.682444 3.006330 2.806982 2.189809 4.142125 3.005462 3.449856 1.094313 5.016207 4.126001 5.017064 3.923343 2.166544 3.433613 6.284987 3.738598 2.208023 4.636385 2.670356 4.342596 0.000000 5.194138 3.550212 4.731452 3.451131 5.089475 5.838284 2.176264 3.917671 6.604088 6.220736 1.094493 3.446304 2.181108 7.584517 7.253450 7.878158 2.705074 4.962395 5.598535 2.505544 5.014239 6.641590 5.976978 0.000000 6.714225 3.545202 4.744336 3.452618 5.795416 6.070448 3.921352 2.178899 7.322045 5.475715 3.447014 1.094517 2.180447 7.960256 6.304396 7.513204 2.702382 5.358380 4.742795 5.017022 2.500326 7.933263 4.617134 4.348708 0.000000 4.886364 10.589378 6.055760 6.677050 4.679407 3.449649 6.953789 7.397421 2.173541 3.924431 7.872290 8.272661 8.494599 1.095292 3.443405 2.181147 9.606326 6.778898 6.213829 6.698446 7.508834 2.526545 5.018619 8.314676 8.977408 0.000000 5.838084 8.781619 5.088821 5.337858 4.737235 3.448735 6.252202 5.180820 3.921893 2.175690 6.921093 5.969104 6.800475 3.443696 1.095254 2.178829 7.835732 6.134797 4.627640 6.687485 4.803614 5.016623 2.491246 7.770231 6.218143 4.348154 0.000000 6.152371 10.294055 6.379354 6.806290 5.432454 3.933854 7.400861 7.051366 3.438374 3.439980 8.148002 7.834043 8.354580 2.182383 2.179346 1.095711 9.372678 7.328659 6.190674 7.517408 6.907888 4.356956 4.335480 8.785354 8.265605 2.512810 2.508919 0.000000 0.8896648 0.2341597 0.2129054 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6961 LenP2D= 23277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.52D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.959320062272 -706.972594616028 -0.013274553755 -707.112717566104 -0.140122950077 -707.171267262313 -0.058549696209 -707.195677581868 -0.024410319555 -707.199790401814 -0.004112819946 -707.200228529080 -0.000438127266 -707.200259966473 -0.000031437393 -707.200265428750 -0.000005462277 -707.200287778755 -0.000022350005 -707.200287870648 -0.000000091894 -707.200287942310 -0.000000071662 -707.200288004906 -0.000000062595 -707.200288020431 -0.000000015526 -707.200288021621 -0.000000001190 -707.200288021666 -0.000000000045 -707.200288021660 0.000000000006 -707.200288021677 -0.000000000017 -707.200288022 18 7.044411622683e+02 -3.691948356532e+03 1.256628191169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76414792e+00 9.51319970e-01 8.68239821e-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 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 1 0.001506598 0.007049892 -0.078437646 -0.066730622 -0.057332163 0.011767337 0.000316827 0.021788847 0.005762714 0.002350908 0.003875498 0.002701025 0.001878287 -0.001297664 0.065030609 -0.005239489 0.002748502 -0.005954653 0.002352738 0.000772868 -0.009430741 -0.000259051 0.000076793 0.004735507 0.004687087 0.002722985 -0.009984373 -0.007466162 0.000579460 0.008123095 -0.002292350 -0.003502506 -0.009079422 -0.001842650 0.000268478 0.010744403 -0.008833617 -0.007746427 0.001193444 0.008316066 0.001714779 -0.005988839 -0.002448440 -0.005292081 0.008576758 0.008450219 -0.005545801 0.006181644 0.060710298 0.052244348 -0.010619988 0.003866919 -0.006087367 -0.001655319 -0.001737165 -0.004624116 -0.000768659 0.000286737 0.000230434 -0.000309320 0.002218088 0.002568312 0.002922695 -0.001100822 0.001061006 -0.001248860 -0.002308386 -0.000260733 0.000952122 -0.001340486 -0.001259042 -0.000979133 -0.001554905 -0.000993191 0.001771919 0.003897978 0.000353815 -0.001414597 -0.000633377 -0.002389225 0.003521509 0.002948775 -0.001725704 0.001886769 0.078437646 0.017830729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.213656764971 -707.213706026091 -0.000049261120 -707.213705800022 0.000000226069 -707.213706333011 -0.000000532989 -707.213706898826 -0.000000565815 -707.213706917859 -0.000000019033 -707.213706918854 -0.000000000995 -707.213706919055 -0.000000000201 -707.213706919103 -0.000000000048 -707.213706919 9 7.035390122086e+02 -3.667781819029e+03 1.245118205356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768153 -14.020098 -10.005405 -9.961401 -9.952824 -9.949665 -9.939460 -9.937645 -9.936408 -9.933981 -9.933603 -9.932263 -9.929245 -9.928636 -9.928038 -9.927268 -9.925721 -0.963577 -0.842220 -0.810348 -0.799228 -0.746538 -0.710671 -0.704816 -0.697433 -0.673579 -0.596915 -0.579206 -0.576300 -0.563400 -0.516364 -0.514016 -0.476375 -0.451183 -0.447405 -0.431515 -0.418991 -0.416142 -0.408531 -0.400051 -0.395124 -0.385985 -0.371078 -0.364967 -0.359619 -0.344556 -0.333204 -0.331953 -0.323563 -0.318850 -0.310595 -0.304674 -0.298535 -0.255188 -0.251461 -0.247378 -0.242465 -0.215292 -0.112355 -0.087385 -0.065174 -0.058328 -0.021599 -0.018044 0.017887 0.063348 0.068987 0.087748 0.088955 0.096298 0.098451 0.113407 0.116603 0.125199 0.129071 0.133992 0.140291 0.151624 0.155871 0.165659 0.177822 0.181987 0.190466 0.203747 0.208733 0.214949 0.228204 0.242772 0.249462 0.256396 0.260106 0.263614 0.270920 0.284958 0.289343 0.296167 0.301746 0.312752 0.317247 0.326212 0.335034 0.338897 0.339563 0.348129 0.352248 0.355027 0.361859 0.364588 0.375149 0.378159 0.383688 0.386462 0.394776 0.397246 0.406840 0.410460 0.416617 0.420336 0.436602 0.441867 0.451070 0.455746 0.470202 0.485276 0.495970 0.509898 0.517888 0.526988 0.541582 0.574664 0.594080 0.600283 0.606043 0.613670 0.616857 0.626146 0.650422 0.660617 0.665089 0.688271 0.710237 0.716167 0.742834 0.773439 0.780092 0.797905 0.839141 0.849293 0.880085 0.894406 0.902240 0.922841 0.940373 0.959774 0.967591 0.981408 0.990608 1.019414 1.030240 1.051534 1.070934 1.093561 1.119169 1.123982 1.163706 1.184210 1.217405 1.250326 1.291381 1.337377 1.355906 1.385244 1.451905 1.474415 1.687300 22.246191 22.334338 22.481735 22.499867 22.533565 22.548362 22.568708 22.585051 22.640151 22.645243 22.654344 22.665864 22.701563 22.754355 22.758128 31.478794 41.538695 29.116906 22.048151 15.956067 15.955460 15.947714 15.956203 15.954683 15.954663 15.953584 15.954585 15.954302 15.956047 15.955523 15.954147 15.954534 15.955627 15.954459 2.614425 2.157981 1.568543 1.512230 1.580651 1.658758 1.612733 1.618991 1.591030 1.649912 1.428043 1.552781 1.502677 1.217757 1.366949 1.309434 1.291292 1.357732 1.326430 1.427456 1.316541 1.343439 1.256821 1.203145 1.467207 1.352133 1.435628 1.346194 1.281622 1.411844 1.410150 1.592047 1.439706 1.295918 1.956113 1.496827 1.144197 1.254088 1.251055 1.419022 2.267349 1.750348 1.562434 1.382480 1.394708 1.717715 1.872382 1.758771 1.290788 1.226513 1.690854 1.588904 1.219394 1.277429 1.185491 1.306543 1.272175 1.374003 1.294297 1.342665 1.347456 1.350212 1.259445 1.368644 1.016189 1.399441 1.326327 1.230029 1.672874 1.274419 1.189000 1.396235 1.321115 1.322991 1.321145 1.473429 1.436273 1.490399 1.317168 1.779739 1.782331 1.536950 1.780162 1.792637 1.705781 1.685453 1.715098 1.829100 1.565935 1.477891 1.893435 1.637691 1.944053 1.577420 1.914450 1.586802 1.692633 1.887898 2.277570 1.948238 1.786689 2.006311 1.856438 2.013309 1.751935 2.033504 2.035966 1.829112 2.002222 1.925124 2.418960 2.095912 2.258961 3.216655 2.788657 2.482143 2.197794 2.339621 2.117851 2.275344 2.090446 2.150913 2.290592 2.166245 2.545519 2.293912 2.300737 2.473833 2.352000 3.017077 3.319698 2.758003 2.843153 2.901616 3.032568 2.971816 2.986367 3.030688 3.039412 3.026954 3.036758 3.019524 3.080678 3.145419 2.745885 2.696092 2.803857 2.562186 2.597351 2.803956 2.724884 2.781785 3.659392 2.890269 2.798166 2.924726 2.910287 5.152178 57.413039 57.408369 57.413821 57.414103 57.405741 57.407227 57.407167 57.403517 57.398521 57.382987 57.391447 57.395644 57.398835 57.381605 57.381230 80.059625 105.843431 7.035390122086D+02 PT2293.200S Sun Mar 4 10:57:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.168062 0.006728 -0.679434 0.518195 0.094428 0.318146 -0.375220 -0.446142 -0.380973 -0.359853 -0.372963 -0.378575 0.395869 -0.226908 -0.244834 -0.227742 -0.271060 0.261764 0.241026 0.278809 0.255517 0.269431 0.253702 0.262223 0.260844 0.239279 0.237042 0.238764 0.00000 -9.94967 -9.93946 -9.93765 -9.93641 -9.93398 -9.93360 -9.93226 -9.92924 -9.92864 -9.92804 -9.92727 -9.92572 -0.96358 -0.84222 -0.81035 -0.79923 -0.74654 -0.71067 -0.70482 -0.69743 -0.67358 -0.59692 -0.57921 -0.57630 -0.56340 -0.51636 -0.51402 -0.47637 -0.45118 -0.44741 -0.43152 -0.41899 -0.41614 -0.40853 -0.40005 -0.39512 -0.38599 -0.37108 -0.36497 -0.35962 -0.34456 -0.33320 -0.33195 -0.32356 -0.31885 -0.31060 -0.30467 -0.29853 -0.25519 -0.25146 -0.24738 -0.24246 -0.21529 -0.11235 -0.08738 -0.06517 -0.05833 -0.02160 -0.01804 0.01789 0.06335 0.06899 0.08775 0.08895 0.09630 0.09845 0.11341 0.11660 0.12520 0.12907 0.13399 0.14029 0.15162 0.15587 0.16566 0.17782 0.18199 0.19047 0.20375 0.20873 0.21495 0.22820 0.24277 0.24946 0.25640 0.26011 0.26361 0.27092 0.28496 0.28934 0.29617 0.30175 0.31275 0.31725 0.32621 0.33503 0.33890 0.33956 0.34813 0.35225 0.35503 0.36186 0.36459 0.37515 0.37816 0.38369 0.38646 0.39478 0.39725 0.40684 0.41046 0.41662 0.42034 0.43660 0.44187 0.45107 0.45575 0.47020 0.48528 0.49597 0.50990 0.51789 0.52699 0.54158 0.57466 0.59408 0.60028 0.60604 0.61367 0.61686 0.62615 0.65042 0.66062 0.66509 0.68827 0.71024 0.71617 0.74283 0.77344 0.78009 0.79791 0.83914 0.84929 0.88008 0.89441 0.90224 0.92284 0.94037 0.95977 0.96759 0.98141 0.99061 1.01941 1.03024 1.05153 1.07093 1.09356 1.11917 1.12398 1.16371 1.18421 1.21741 1.25033 1.29138 1.33738 1.35591 1.38524 1.45190 1.47442 1.68730 22.24619 22.33434 22.48173 22.49987 22.53356 22.54836 22.56871 22.58505 22.64015 22.64524 22.65434 22.66586 22.70156 22.75435 22.75813 31.47879 41.53869 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76815 -14.02010 -10.00541 -9.96140 -9.95282 -9.94967 -9.93946 -9.93765 -9.93641 -9.93398 -9.93360 -9.93226 -9.92924 -9.92864 -9.92804 -9.92727 -9.92572 -0.96358 -0.84222 -0.81035 -0.79923 -0.74654 -0.71067 -0.70482 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 0.97613 0.86951 1.24914 1.05758 1.05636 0.42596 0.37141 0.21999 1.16045 0.82962 0.95345 0.76597 0.94664 0.94365 0.81066 0.19485 0.19548 0.21911 1.17421 0.81409 0.72008 0.73155 0.86734 0.89722 0.93920 0.11422 0.17342 0.25321 1.17444 0.81401 0.75943 0.39014 0.81799 0.82409 0.92225 0.05055 0.00762 -0.27754 1.17466 0.81376 0.79258 0.37713 0.86126 0.73488 0.85067 0.08178 0.13726 0.04667 1.17437 0.81387 0.75459 0.46634 0.87817 0.81736 0.90825 -0.02578 0.12387 -0.21652 1.17437 0.81402 0.75185 0.56758 0.83969 0.83649 0.94227 0.13247 0.12995 0.17897 1.17438 0.81404 0.75194 0.55339 0.84444 0.84594 0.92519 0.17512 0.18639 0.14950 1.17441 0.81401 0.75643 0.55736 0.86989 0.78371 0.94820 0.07531 0.16871 0.20044 1.17440 0.81395 0.75487 0.57067 0.89706 0.79692 0.91120 0.14113 0.19017 0.09105 1.17441 0.81400 0.75492 0.57257 0.83649 0.84045 0.92496 0.15861 0.17621 0.10930 1.17441 0.81400 0.75471 0.56856 0.83761 0.83251 0.93234 0.16316 0.15785 0.13480 1.17431 0.81409 0.75502 0.39887 0.84489 0.84595 0.93614 0.06158 0.05851 -0.28008 1.17441 0.81414 0.75535 0.53443 0.89705 0.80000 0.90919 0.14797 0.17607 0.01997 1.17441 0.81412 0.75511 0.52674 0.87444 0.80211 0.93084 0.02528 0.18002 0.15933 1.17445 0.81413 0.76005 0.53448 0.88869 0.79372 0.90802 0.13031 0.20868 0.00862 1.17460 0.81365 0.78734 0.33273 0.87246 0.87063 0.78583 0.17418 0.17604 0.26861 0.50470 0.22848 0.51145 0.26101 0.51167 0.21751 0.51542 0.24776 0.50963 0.21139 0.51798 0.24797 0.51293 0.22854 0.51329 0.22940 0.51495 0.24847 0.51519 0.25144 0.51497 0.24836 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 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 H -0.217754 -0.019893 -0.684550 0.517024 0.129363 0.305481 -0.367657 -0.420342 -0.348459 -0.341416 -0.361916 -0.369940 0.390732 -0.228580 -0.242383 -0.221154 -0.256062 0.266826 0.227543 0.270819 0.236815 0.278976 0.234053 0.258528 0.257310 0.236584 0.233378 0.236673 0.00000 1.72484484e+00 7.71791785e-01 1.01793236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3841 1.9617 2.5873 5.4555 -109.7764 -109.7314 -93.4561 -20.5843 5.1174 6.2122 -5.4551 -5.4101 10.8652 -20.5843 5.1174 6.2122 149.8953 27.0382 55.0987 31.4629 46.0478 -1.5774 -27.9485 -23.5554 17.0394 -6.2339 -5549.5563 -1194.2747 -809.1662 -1072.8570 68.4238 -651.7380 174.2951 90.3246 182.2879 -1356.5580 -907.9306 -345.8700 61.5719 64.8960 -172.9499 0 -707.2137069 9.799E-9 4.476E-5 -4.0557117,-4.0222822,8.0779939,-15.3039508,3.8046636,4.6185852 C01 [X(C15H11N1O1)] 1.7248448 0.7717918 1.0179324 @ 0.000025720 0.000051023 -0.000166298 -0.000018355 0.000056098 -0.000032343 -0.000038983 -0.000010999 0.000027978 0.000063625 0.000042871 -0.000042903 -0.000003479 -0.000156907 0.000191856 -0.000058723 0.000032310 -0.000030940 -0.000020054 -0.000065945 -0.000029719 0.000053313 0.000024255 0.000046576 0.000019216 -0.000025113 0.000007524 -0.000024555 0.000036910 -0.000016055 0.000049884 0.000048224 -0.000006215 -0.000016014 0.000009267 0.000008435 -0.000071824 0.000004267 -0.000018038 0.000019216 0.000030364 0.000027061 -0.000039788 -0.000033419 0.000005026 0.000037404 0.000011951 -0.000032257 0.000069641 -0.000089864 0.000048094 0.000006899 0.000036623 0.000001793 -0.000032508 -0.000019091 0.000041436 0.000009265 0.000008420 0.000002197 0.000002820 -0.000025427 -0.000012269 0.000007173 0.000023939 -0.000007858 -0.000024294 0.000022625 0.000010732 -0.000005543 0.000005656 -0.000006407 -0.000001509 -0.000004799 -0.000000492 -0.000011000 -0.000014145 -0.000004517 0.000001647 0.000003157 -0.000006598 0.000000805 -0.000002250 -0.000005799 210.1665999999999 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266070 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29424.inp" -scrdir="/scratch/" chk=000266070-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 000266070 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 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 1 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 1.0078250 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 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 (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| 0.000267 0.000061 0.064202 0.023384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.661338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.9108850051 192 452 192 58 58 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 28 28 28 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 0 210.1665999999999 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.239088 0.000000 2.423962 7.012777 0.000000 3.319231 5.484253 1.528662 0.000000 1.266904 7.730259 1.542010 2.545868 0.000000 2.410937 8.141136 2.633813 3.378510 1.499556 0.000000 3.389009 4.916516 2.556194 1.420328 3.067103 3.992584 0.000000 4.650576 4.913977 2.566819 1.418029 3.700948 4.177883 2.442273 0.000000 2.827913 9.087030 3.918713 4.640392 2.506419 1.423032 4.984564 5.514713 0.000000 3.706728 7.928954 3.043652 3.529387 2.564966 1.421318 4.430095 3.832812 2.452139 0.000000 4.728425 3.573121 3.855200 2.458619 4.401541 5.130300 1.406990 2.823188 6.066141 5.373923 0.000000 5.708479 3.569231 3.864851 2.460328 4.869982 5.280194 2.826851 1.408616 6.514755 4.894295 2.456251 0.000000 5.747796 2.636071 4.376724 2.848183 5.161404 5.692123 2.451972 2.449907 6.762092 5.579773 1.423019 1.421480 0.000000 4.235219 9.760895 5.090735 5.701670 3.809834 2.457637 6.101300 6.359601 1.407600 2.829141 7.044497 7.274387 7.589452 0.000000 4.867719 8.692863 4.454674 4.842310 3.850283 2.457207 5.658406 4.973657 2.826647 1.411039 6.458551 5.868415 6.558467 2.451252 0.000000 5.080977 9.581320 5.308952 5.787303 4.336826 2.838144 6.391075 6.134092 2.445834 2.447848 7.219253 6.995417 7.501485 1.416731 1.414293 0.000000 7.095454 1.196323 5.816456 4.287932 6.557941 7.013311 3.769151 3.767193 8.008479 6.837555 2.483533 2.480778 1.439749 8.744437 7.686504 8.600483 0.000000 2.495526 7.441885 1.105027 2.163730 2.127972 3.479486 2.875348 3.249173 4.612537 4.069366 4.192999 4.460811 4.847915 5.885562 5.472983 6.246077 6.260075 0.000000 3.251083 7.471812 1.103676 2.172284 2.198328 2.826533 3.464431 2.649015 4.194818 2.806950 4.630158 4.055380 4.874040 5.189427 4.151593 5.173843 6.289043 1.785825 0.000000 2.755890 5.737592 2.749779 2.178129 2.854518 3.950046 1.095673 3.434940 4.724256 4.715663 2.170902 3.922521 3.444365 5.953104 5.947360 6.481120 4.651724 2.835484 3.815700 0.000000 5.070400 5.729590 2.774904 2.180709 3.981610 4.289768 3.438588 1.096632 5.688147 3.683357 3.919768 2.167217 3.439771 6.428913 4.749771 6.037189 4.645451 3.484013 2.395894 4.344250 0.000000 2.462662 9.444108 4.205137 4.982178 2.668196 2.165920 5.107804 6.051091 1.095036 3.433867 6.235644 7.036669 7.123238 2.187947 3.921392 3.448138 8.368002 4.683951 4.669690 4.615573 6.337208 0.000000 4.064093 7.385694 2.682444 3.006330 2.806982 2.189809 4.142125 3.005462 3.449856 1.094313 5.016206 4.126001 5.017064 3.923343 2.166544 3.433613 6.284987 3.738599 2.208023 4.636385 2.670356 4.342596 0.000000 5.194138 3.550211 4.731452 3.451131 5.089475 5.838284 2.176264 3.917672 6.604088 6.220736 1.094494 3.446304 2.181109 7.584517 7.253451 7.878158 2.705074 4.962395 5.598534 2.505544 5.014239 6.641591 5.976978 0.000000 6.714225 3.545202 4.744336 3.452618 5.795415 6.070448 3.921352 2.178899 7.322044 5.475714 3.447013 1.094517 2.180447 7.960256 6.304396 7.513203 2.702382 5.358380 4.742795 5.017021 2.500326 7.933263 4.617134 4.348708 0.000000 4.886364 10.589377 6.055759 6.677049 4.679407 3.449649 6.953789 7.397421 2.173540 3.924431 7.872289 8.272660 8.494599 1.095292 3.443404 2.181146 9.606326 6.778898 6.213829 6.698446 7.508833 2.526545 5.018618 8.314676 8.977407 0.000000 5.838084 8.781619 5.088821 5.337858 4.737235 3.448735 6.252203 5.180820 3.921893 2.175690 6.921093 5.969104 6.800475 3.443696 1.095254 2.178830 7.835733 6.134798 4.627640 6.687485 4.803614 5.016624 2.491246 7.770231 6.218143 4.348154 0.000000 6.152371 10.294055 6.379354 6.806290 5.432454 3.933854 7.400862 7.051366 3.438374 3.439980 8.148002 7.834043 8.354581 2.182383 2.179346 1.095711 9.372679 7.328660 6.190674 7.517408 6.907888 4.356956 4.335481 8.785354 8.265605 2.512809 2.508920 0.000000 C15H11NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,17,4,13,6,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:28O1N1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s1s3;s5;s4;s4;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s2s13;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8896647 0.2341597 0.2129054 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= 7750 NPrTT= 40293 LenC2= 6961 LenP2D= 23277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.52D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.983624775081 -706.955942509298 0.027682265783 -707.118960162532 -0.163017653234 -707.164967658508 -0.046007495976 -707.207532552156 -0.042564893648 -707.212454502675 -0.004921950519 -707.213578605574 -0.001124102899 -707.213669649232 -0.000091043658 -707.213682028688 -0.000012379456 -707.213690923954 -0.000008895265 -707.213691119778 -0.000000195825 -707.213691208162 -0.000000088384 -707.213691367975 -0.000000159813 -707.213691411283 -0.000000043308 -707.213691414468 -0.000000003185 -707.213691414609 -0.000000000140 -707.213691414639 -0.000000000030 -707.213691414640 0.000000000000 -707.213691415 18 7.035390492537e+02 -3.667781739897e+03 1.245118114223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 4.34D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.85D+02 4.68D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 1.11D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 9.27D-04 4.32D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 1.94D-07 5.98D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.93D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 3.54D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.822 10.783 157.877 1.281 -15.329 128.104 371.028 41.184 353.218 7.927 -59.051 268.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.500S Sun Mar 4 11:03:48 2018 -18.76816 -14.02010 -10.00540 -9.96140 -9.95283 -9.94967 -9.93946 -9.93765 -9.93640 -9.93398 -9.93360 -9.93226 -9.92924 -9.92864 -9.92804 -9.92726 -9.92572 -0.96358 -0.84222 -0.81035 -0.79922 -0.74654 -0.71067 -0.70482 -0.69743 -0.67358 -0.59692 -0.57921 -0.57630 -0.56340 -0.51636 -0.51401 -0.47637 -0.45119 -0.44740 -0.43152 -0.41899 -0.41615 -0.40853 -0.40006 -0.39512 -0.38599 -0.37108 -0.36497 -0.35962 -0.34456 -0.33321 -0.33195 -0.32357 -0.31885 -0.31060 -0.30468 -0.29854 -0.25519 -0.25146 -0.24737 -0.24247 -0.21530 -0.11235 -0.08739 -0.06518 -0.05833 -0.02160 -0.01805 0.01788 0.06336 0.06899 0.08776 0.08896 0.09630 0.09845 0.11342 0.11660 0.12520 0.12908 0.13399 0.14030 0.15162 0.15587 0.16566 0.17784 0.18198 0.19048 0.20374 0.20874 0.21495 0.22820 0.24279 0.24945 0.25640 0.26008 0.26361 0.27092 0.28496 0.28934 0.29623 0.30175 0.31276 0.31724 0.32621 0.33502 0.33890 0.33959 0.34815 0.35225 0.35501 0.36187 0.36457 0.37513 0.37817 0.38369 0.38646 0.39480 0.39726 0.40683 0.41043 0.41660 0.42030 0.43659 0.44187 0.45106 0.45575 0.47020 0.48529 0.49596 0.50988 0.51786 0.52697 0.54160 0.57467 0.59410 0.60027 0.60604 0.61367 0.61685 0.62611 0.65043 0.66063 0.66507 0.68825 0.71025 0.71618 0.74284 0.77348 0.78011 0.79790 0.83914 0.84928 0.88008 0.89442 0.90223 0.92283 0.94037 0.95977 0.96757 0.98140 0.99059 1.01937 1.03017 1.05150 1.07094 1.09354 1.11916 1.12398 1.16370 1.18423 1.21740 1.25034 1.29139 1.33738 1.35593 1.38526 1.45191 1.47443 1.68730 22.24619 22.33434 22.48174 22.49986 22.53357 22.54836 22.56871 22.58505 22.64015 22.64524 22.65435 22.66587 22.70156 22.75435 22.75813 31.47879 41.53869 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 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 H -0.217751 -0.019892 -0.684554 0.516901 0.129337 0.305417 -0.367519 -0.420460 -0.348371 -0.341290 -0.361982 -0.369798 0.390727 -0.228648 -0.242381 -0.221077 -0.256065 0.266826 0.227560 0.270802 0.236850 0.278958 0.233999 0.258547 0.257260 0.236612 0.233363 0.236628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.217751 -0.019892 -0.190168 0.516901 0.129337 0.305417 -0.096717 -0.183610 -0.069414 -0.107291 -0.103435 -0.112538 0.390727 0.007963 -0.009018 0.015552 -0.256065 0.00000 1.80464737e+00 -4.58405879e-01 1.06744224e+00 2.17822494e+02 1.07825435e+01 1.57877040e+02 1.28120957e+00 -1.53291424e+01 1.28103776e+02 -12.5888 -5.4155 -1.6183 -0.0008 -0.0007 -0.0002 14.7627 26.5236 45.9627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2347 26.3809 45.9359 70.0691 108.1700 138.8801 155.6687 198.3626 250.6372 300.4572 369.4524 391.5143 399.2174 402.9768 432.8207 447.8061 478.8663 545.5968 554.6562 577.9533 613.1536 642.0716 651.4719 692.1919 710.2887 727.7741 754.5448 793.4082 825.2941 851.9152 856.4818 867.1385 928.6282 943.3140 972.6281 988.3881 990.1758 990.7104 1011.3050 1012.3402 1015.4059 1037.7753 1086.7924 1115.4660 1152.9974 1175.4409 1188.4463 1189.3198 1204.8350 1207.7587 1268.7778 1278.8747 1315.0014 1318.6173 1368.2192 1388.5988 1412.9457 1435.6547 1461.1267 1480.3870 1497.5763 1560.5769 1568.7064 1595.2144 1609.5115 1618.2249 2177.6748 3013.4905 3075.0076 3126.6691 3131.1324 3141.0289 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