Gaussian 09 GINC-KIMIK2065 CBGUSER 000293854 EM64L-G09RevD.01 16-Apr-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 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10663.inp" -scrdir="/scratch/" chk=000293854.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 000293854 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 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 8 9 13 7 9 10 8 11 22 9 13 23 8 19 20 12 21 14 15 13 24 16 25 17 26 18 27 18 28 29 1.2146 1.2205 1.2079 1.4785 1.4382 1.4036 1.3936 1.4364 1.0366 1.4013 1.4538 1.0319 1.5452 1.1164 1.1195 1.3541 1.0999 1.4108 1.4038 1.4555 1.0927 1.3944 1.0881 1.3969 1.0946 1.3997 1.09 1.3976 1.0904 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 11 9 9 13 4 4 4 8 8 19 1 1 5 2 2 4 4 4 12 5 5 14 10 10 13 3 3 6 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 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 9 10 10 11 22 22 13 23 23 8 19 20 19 20 20 5 7 7 4 6 6 12 21 21 14 15 15 13 24 24 6 12 12 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 117.638 120.5703 121.7273 125.6883 118.4599 115.7855 124.8335 117.063 118.0969 111.0583 110.5472 109.7667 108.2242 110.972 106.1511 125.3799 120.5501 114.0585 120.3701 123.869 115.7606 120.6596 116.4991 122.841 116.9121 122.4785 120.6084 122.8328 121.8434 115.3233 116.5522 129.4295 114.018 119.2174 120.8792 119.9034 119.1385 120.7003 120.1612 120.5465 119.5713 119.8821 120.7231 119.3251 119.9518 119.7661 120.0588 120.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 22 22 8 8 22 22 13 13 23 23 9 9 23 23 4 4 19 19 20 20 4 4 21 21 5 5 15 15 5 5 14 14 10 10 24 24 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 19 20 8 19 20 2 6 2 6 12 21 12 21 1 7 1 7 14 15 14 15 2 4 2 4 3 12 3 12 1 5 1 5 1 5 13 24 13 24 16 25 16 25 17 26 17 26 3 6 3 6 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 87.2586 -152.5954 -35.828 -89.8716 30.2744 147.0418 -2.1337 178.0619 174.9612 -4.8431 -178.9655 0.8633 4.0237 -176.1476 -0.8651 -179.6332 -177.7711 3.4608 -177.2324 3.1237 -0.2532 -179.8971 -177.2529 2.5438 1.792 -178.4113 -179.6301 0.5298 1.3341 -178.506 104.4692 -76.6971 -17.0463 161.7874 -133.1402 45.6935 -0.5854 179.6662 179.597 -0.1514 -179.5669 0.4721 0.0841 -179.8769 179.5661 -0.5148 -0.0649 179.8541 178.5725 -1.6127 -1.6639 178.1509 -0.0445 179.9875 179.9169 -0.0511 0.0061 179.9984 -179.9134 0.0789 -0.0133 -179.9845 179.9546 -0.0166 0.0329 -179.9959 -179.9593 0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7476 LenP2D= 24705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.18D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00518 0.00725 0.01158 0.01183 0.01197 0.01302 0.01357 0.01453 0.01559 0.01762 0.01932 0.01986 0.02002 0.02050 0.02056 0.02085 0.02105 0.02109 0.02119 0.02126 0.02133 0.02295 0.03445 0.04516 0.06053 0.06489 0.09987 0.13709 0.14515 0.15393 0.15996 0.16000 0.16000 0.16000 0.16006 0.16016 0.16055 0.20342 0.21977 0.22003 0.22166 0.23035 0.23109 0.23566 0.24428 0.24680 0.24854 0.25401 0.25727 0.27723 0.31736 0.31878 0.32686 0.33060 0.33690 0.33914 0.34488 0.34773 0.34819 0.35042 0.35099 0.35530 0.35762 0.38049 0.40524 0.41169 0.41435 0.42487 0.42672 0.43187 0.43882 0.44930 0.45567 0.45968 0.46748 0.48253 0.52303 0.52919 0.77639 0.96515 0.99680 RFO step: Lambda=-1.01424223D-07. 1 2 0.00062775 0.00000033 0.00000041 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.39690 2.40244 2.38267 2.80662 2.67313 2.63821 2.61255 2.69385 1.95509 2.62924 2.71997 1.93812 2.93090 2.07910 2.08548 2.59472 2.06540 2.68615 2.68450 2.76220 2.05994 2.66244 2.07337 2.66814 2.06257 2.67401 2.07013 2.67148 2.07069 2.06954 2.04691 2.11824 2.11790 2.24105 2.00479 2.03513 2.22981 2.02317 2.02969 1.97649 1.89242 1.87863 1.87190 1.93121 1.91249 2.20560 2.10266 1.97491 2.12773 2.15289 2.00257 2.13839 2.01247 2.13233 2.04165 2.14828 2.09324 2.10503 2.11669 2.06147 2.09317 2.21920 1.97080 2.09664 2.09049 2.09606 2.07989 2.08560 2.11770 2.09924 2.08614 2.09781 2.11456 2.07658 2.09205 2.08281 2.09915 2.10123 1.46989 -2.73804 -0.67053 -1.65390 0.42136 2.48887 -0.05153 3.09127 3.07226 -0.06813 -3.11202 0.03255 0.04811 -3.09051 -0.01747 3.12842 -3.08438 0.06152 -3.09478 0.05218 -0.02897 3.11798 -3.09252 0.04785 0.01303 -3.12979 3.13200 -0.00437 0.02656 -3.10981 1.83950 -1.30611 -0.24755 2.89003 -2.33272 0.80485 0.00018 3.13859 3.13860 -0.00618 -3.13569 0.00753 0.00072 -3.13925 3.13564 -0.00714 -0.00044 3.13997 3.12610 -0.02117 -0.01240 3.12352 -0.00027 -3.14081 3.13969 -0.00084 -0.00029 -3.14150 -3.14068 0.00130 -0.00045 3.14158 3.14008 -0.00108 0.00074 -3.14129 -3.14125 -0.00009 0.00004 0.00000 -0.00002 0.00000 -0.00006 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00007 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 0.00010 0.00005 0.00001 -0.00003 -0.00003 -0.00002 0.00007 -0.00007 -0.00009 -0.00002 -0.00006 -0.00001 0.00007 0.00004 0.00003 -0.00001 0.00001 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00001 -0.00001 -0.00005 0.00016 -0.00011 -0.00011 -0.00008 0.00003 -0.00004 0.00009 0.00011 -0.00005 -0.00009 0.00014 -0.00009 0.00003 0.00007 0.00003 0.00010 -0.00014 0.00005 -0.00001 -0.00005 -0.00006 -0.00014 0.00019 -0.00009 0.00001 0.00008 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00000 0.00010 0.00017 0.00000 0.00011 -0.00036 0.00007 -0.00037 0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00001 -0.00003 0.00021 0.00019 0.00017 0.00024 -0.00005 0.00002 0.00042 -0.00002 0.00032 -0.00011 -0.00014 -0.00004 -0.00005 0.00005 0.00012 0.00013 0.00031 0.00032 0.00015 0.00017 -0.00004 0.00000 -0.00001 0.00003 0.00007 0.00003 0.00001 -0.00004 -0.00006 -0.00010 0.00000 -0.00003 0.00018 0.00007 0.00014 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00012 -0.00013 -0.00004 -0.00019 0.00010 0.00005 0.00001 -0.00006 0.00014 -0.00010 0.00006 0.00015 0.00001 -0.00006 -0.00011 -0.00004 -0.00001 0.00000 0.00025 0.00004 0.00004 0.00004 0.00004 -0.00001 0.00005 0.00003 0.00006 0.00003 0.00004 0.00001 -0.00008 0.00008 0.00011 -0.00010 -0.00001 0.00009 -0.00037 0.00029 0.00036 -0.00001 0.00005 -0.00013 -0.00018 -0.00009 0.00008 0.00001 -0.00009 0.00022 -0.00021 -0.00001 -0.00002 -0.00024 0.00026 -0.00009 0.00004 0.00005 0.00003 0.00029 -0.00032 0.00017 -0.00007 -0.00010 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00083 0.00087 0.00079 0.00030 0.00035 0.00026 -0.00110 0.00076 -0.00058 0.00128 -0.00007 0.00010 -0.00061 -0.00044 -0.00005 0.00041 -0.00013 0.00034 -0.00035 -0.00044 -0.00028 -0.00037 0.00037 -0.00153 0.00071 -0.00118 0.00046 0.00095 0.00013 0.00062 0.00080 0.00036 0.00069 0.00026 0.00098 0.00054 -0.00001 0.00010 -0.00019 -0.00008 -0.00014 -0.00007 -0.00004 0.00003 0.00014 0.00025 0.00004 0.00015 0.00042 -0.00010 0.00031 -0.00022 0.00002 0.00005 -0.00005 -0.00002 -0.00001 0.00003 -0.00012 -0.00008 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 0.00002 -0.00005 -0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00019 0.00007 0.00001 -0.00002 0.00000 0.00007 -0.00019 0.00004 0.00009 -0.00001 0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00016 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00009 -0.00009 -0.00002 0.00004 -0.00021 0.00018 0.00025 -0.00009 0.00008 -0.00017 -0.00009 0.00002 0.00003 -0.00008 0.00005 0.00012 -0.00018 0.00005 0.00001 -0.00013 0.00012 -0.00004 0.00004 0.00000 -0.00002 0.00015 -0.00013 0.00007 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00099 0.00087 0.00089 0.00047 0.00035 0.00037 -0.00147 0.00083 -0.00095 0.00134 -0.00011 0.00004 -0.00065 -0.00050 -0.00007 0.00038 0.00008 0.00053 -0.00017 -0.00020 -0.00033 -0.00036 0.00079 -0.00154 0.00103 -0.00130 0.00032 0.00090 0.00008 0.00066 0.00092 0.00050 0.00100 0.00058 0.00113 0.00071 -0.00005 0.00010 -0.00021 -0.00005 -0.00006 -0.00004 -0.00003 -0.00001 0.00007 0.00015 0.00004 0.00012 0.00060 -0.00003 0.00045 -0.00018 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00008 -0.00008 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00004 0.00000 2.39694 2.40244 2.38264 2.80663 2.67294 2.63828 2.61256 2.69383 1.95510 2.62931 2.71978 1.93816 2.93099 2.07910 2.08549 2.59465 2.06539 2.68613 2.68451 2.76236 2.05995 2.66244 2.07339 2.66815 2.06256 2.67402 2.07014 2.67148 2.07070 2.06955 2.04693 2.11821 2.11791 2.24114 2.00470 2.03511 2.22985 2.02296 2.02987 1.97674 1.89233 1.87871 1.87173 1.93112 1.91251 2.20563 2.10258 1.97496 2.12785 2.15271 2.00262 2.13840 2.01233 2.13245 2.04161 2.14832 2.09324 2.10500 2.11684 2.06134 2.09324 2.21914 1.97078 2.09665 2.09047 2.09606 2.07988 2.08558 2.11772 2.09923 2.08613 2.09782 2.11456 2.07659 2.09204 2.08280 2.09916 2.10122 1.47088 -2.73717 -0.66964 -1.65343 0.42171 2.48924 -0.05300 3.09209 3.07131 -0.06679 -3.11213 0.03259 0.04746 -3.09102 -0.01754 3.12881 -3.08430 0.06205 -3.09495 0.05197 -0.02930 3.11762 -3.09174 0.04630 0.01406 -3.13108 3.13232 -0.00347 0.02664 -3.10915 1.84042 -1.30561 -0.24655 2.89060 -2.33159 0.80556 0.00013 3.13869 3.13839 -0.00623 -3.13575 0.00749 0.00069 -3.13926 3.13571 -0.00699 -0.00039 3.14009 3.12671 -0.02120 -0.01195 3.12333 -0.00028 -3.14079 3.13966 -0.00085 -0.00030 -3.14150 -3.14076 0.00122 -0.00041 3.14158 3.14009 -0.00111 0.00070 -3.14129 -3.14129 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.002034 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.475216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 8 9 13 7 9 10 8 11 22 9 13 23 8 19 20 12 21 14 15 13 24 16 25 17 26 18 27 18 28 29 1.2684 1.2713 1.2609 1.4852 1.4146 1.3961 1.3825 1.4255 1.0346 1.3913 1.4393 1.0256 1.551 1.1002 1.1036 1.3731 1.093 1.4214 1.4206 1.4617 1.0901 1.4089 1.0972 1.4119 1.0915 1.415 1.0955 1.4137 1.0958 1.0952 -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 = -0.0001|-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 = 0.0001|-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 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 7 7 9 8 8 11 9 9 13 4 4 4 8 8 19 1 1 5 2 2 4 4 4 12 5 5 14 10 10 13 3 3 6 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 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 9 10 10 11 22 22 13 23 23 8 19 20 19 20 20 5 7 7 4 6 6 12 21 21 14 15 15 13 24 24 6 12 12 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 117.2791 121.3663 121.3466 128.4025 114.866 116.6044 127.7586 115.9194 116.2925 113.2445 108.4276 107.6373 107.2521 110.6502 109.5774 126.3717 120.4737 113.1541 121.9097 123.3518 114.7385 122.5205 115.3058 122.1735 116.978 123.0875 119.9338 120.6091 121.2773 118.1133 119.9297 127.1507 112.9188 120.1286 119.776 120.0953 119.1689 119.4958 121.3353 120.2775 119.5268 120.1956 121.1552 118.9793 119.8655 119.336 120.2724 120.3917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 22 22 8 8 22 22 13 13 23 23 9 9 23 23 4 4 19 19 20 20 4 4 21 21 5 5 15 15 5 5 14 14 10 10 24 24 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 19 20 8 19 20 2 6 2 6 12 21 12 21 1 7 1 7 14 15 14 15 2 4 2 4 3 12 3 12 1 5 1 5 1 5 13 24 13 24 16 25 16 25 17 26 17 26 3 6 3 6 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 84.2183 -156.8783 -38.4184 -94.7614 24.1421 142.602 -2.9525 177.1166 176.0273 -3.9036 -178.3056 1.8648 2.7563 -177.0733 -1.0009 179.2455 -176.7217 3.5246 -177.3179 2.9896 -1.6601 178.6473 -177.1884 2.7414 0.7467 -179.3235 179.4503 -0.2505 1.5218 -178.1791 105.3957 -74.8345 -14.1835 165.5864 -133.6553 46.1146 0.0105 179.8278 179.8285 -0.3542 -179.6615 0.4314 0.0412 -179.8658 179.6589 -0.4091 -0.0249 179.907 179.1125 -1.2128 -0.7105 178.9643 -0.0157 -179.955 179.891 -0.0483 -0.0168 -179.9947 -179.9475 0.0747 -0.0256 179.9993 179.9133 -0.0618 0.0422 -179.9828 -179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.528435 0.000000 6.952947 4.582461 0.000000 3.312965 2.309328 4.061587 0.000000 2.318999 2.965774 6.487891 3.115902 0.000000 5.433226 2.315074 2.267676 2.404910 4.527998 0.000000 2.402251 2.753452 5.539193 1.478504 2.466882 3.752567 0.000000 1.214634 3.347066 6.279489 2.493042 1.393636 4.512181 1.545166 0.000000 4.326945 1.220541 3.575319 1.438168 3.315608 1.401269 2.495405 3.289589 0.000000 3.749114 3.583538 3.609728 1.403593 4.179212 2.788056 2.503385 3.328827 2.482231 0.000000 2.940178 4.145648 7.479130 4.448168 1.436366 5.630358 3.851217 2.518121 4.559275 5.372506 0.000000 4.967131 4.071012 2.410498 2.396257 5.162422 2.440127 3.747335 4.518931 2.852229 1.354103 6.270952 0.000000 5.795385 3.653173 1.207893 2.859048 5.405760 1.453768 4.337483 5.109799 2.530647 2.467604 6.477085 1.455453 0.000000 4.328755 4.384874 7.880746 5.292530 2.426497 5.983877 4.867307 3.748143 5.033517 6.320004 1.410793 7.060377 6.996683 0.000000 2.831377 5.383499 8.309786 5.230693 2.489846 6.650678 4.531445 3.004316 5.617566 5.917036 1.403804 6.871381 7.295095 2.444952 0.000000 5.294396 5.748167 9.020119 6.611668 3.708815 7.240098 6.175221 4.930451 6.372675 7.552864 2.419768 8.256040 8.195711 1.394425 2.806232 0.000000 4.174332 6.535137 9.394449 6.563942 3.750503 7.795658 5.918052 4.398340 6.839717 7.223736 2.414876 8.097795 8.450323 2.802316 1.396888 2.419720 0.000000 5.238789 6.695619 9.721673 7.164202 4.229763 8.059989 6.623747 5.198231 7.168997 7.953155 2.794577 8.724223 8.858416 2.426436 2.428898 1.399718 1.397637 0.000000 2.531056 3.785011 6.037980 2.142644 3.372108 4.510619 1.116385 2.170897 3.394055 2.655040 4.655987 3.982422 4.842009 5.794538 5.097747 7.045041 6.491413 7.348537 0.000000 3.201946 2.464598 5.981828 2.135133 2.678422 3.983514 1.119500 2.208859 2.632196 3.364060 4.075989 4.483023 4.826512 4.886604 4.945539 6.236569 6.283628 6.838617 1.787431 0.000000 3.423419 4.438921 4.554727 2.134867 4.463241 3.886019 2.662076 3.344875 3.448806 1.099944 5.590944 2.158459 3.480833 6.707705 5.903005 7.883731 7.219925 8.112743 2.397752 3.651443 0.000000 3.213676 2.113476 6.105843 2.979500 1.036613 3.985145 2.567551 2.096110 2.759584 4.230090 2.105497 5.082862 5.074838 2.546632 3.385242 3.937592 4.520234 4.745535 3.623642 2.461404 4.728614 0.000000 6.254885 2.552880 2.485637 3.336242 5.049824 1.031891 4.571966 5.261707 2.084248 3.819894 6.048986 3.380435 2.142721 6.172673 7.173791 7.382333 8.230264 8.328788 5.404483 4.635927 4.917596 4.361521 0.000000 5.612577 5.162820 2.690712 3.400631 6.086799 3.418156 4.643815 5.347193 3.944079 2.142200 7.125856 1.092735 2.161699 7.968107 7.590418 9.105915 8.781875 9.477862 4.706260 5.448993 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7.734039 10.665278 8.235429 5.317216 9.062766 7.706974 6.268204 8.217699 8.992043 3.882144 9.728856 9.844188 3.410035 3.413017 2.160325 2.159688 1.087567 8.414252 7.919814 9.137001 5.812293 9.292594 10.452223 4.305014 4.314981 2.487523 2.488690 0.000000 0.8705288 0.2063565 0.1903958 -14.04594 -10.06894 -10.03110 -10.02158 -9.99107 -9.97429 -9.95594 -9.93315 -9.91014 -9.90828 -9.90480 -9.90211 -9.89926 -1.02982 -1.00160 -0.99754 -0.92198 -0.87301 -0.86557 -0.78135 -0.75450 -0.70260 -0.68487 -0.67266 -0.64675 -0.60147 -0.58117 -0.56351 -0.54097 -0.52653 -0.51849 -0.49777 -0.48119 -0.47132 -0.44264 -0.43856 -0.43274 -0.41470 -0.40327 -0.40189 -0.39134 -0.38857 -0.38651 -0.38106 -0.37904 -0.37430 -0.36523 -0.33903 -0.33469 -0.32146 -0.30844 -0.28115 -0.27337 -0.26589 -0.24283 -0.23392 -0.23218 -0.21692 -0.20358 -0.09085 -0.06015 -0.04924 -0.03854 -0.01119 0.04387 0.04781 0.06490 0.07320 0.08294 0.08527 0.09795 0.10420 0.11072 0.11592 0.12895 0.13294 0.13903 0.14766 0.15776 0.16346 0.17036 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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 1.13242 0.85926 0.97079 0.83541 1.25081 1.05663 1.11130 0.40039 0.25015 0.34408 1.13239 0.85930 0.96375 0.84640 1.09874 1.08370 1.24495 0.31638 0.29607 0.42108 1.13243 0.85923 0.97316 0.83040 1.09008 1.22305 1.10103 0.30102 0.41128 0.27707 1.15920 0.83108 0.82708 0.69462 1.05416 1.02965 0.99869 0.25484 0.15967 0.15702 1.15916 0.83108 0.82279 0.76843 0.99975 1.04941 1.06343 0.20410 0.28437 0.28960 1.15924 0.83102 0.83361 0.73856 1.04094 1.04179 1.01733 0.22205 0.27030 0.26582 1.17428 0.81415 0.72754 0.73948 0.83220 0.96765 0.85053 0.08559 0.23150 0.13863 1.17446 0.81411 0.78835 0.23213 0.87272 0.83573 0.80791 0.05367 0.07172 0.13216 1.17441 0.81442 0.79355 0.11799 0.84458 0.83710 0.84083 0.07615 0.09737 0.15414 1.17444 0.81417 0.77172 0.43443 0.82793 0.81329 0.93731 0.07646 0.07459 0.13653 1.17439 0.81408 0.76774 0.28637 0.80643 0.89832 0.87258 -0.05481 -0.05717 0.00051 1.17425 0.81423 0.74683 0.51717 0.89223 0.90543 0.87239 0.14487 0.18772 0.04052 1.17451 0.81409 0.79803 0.20916 0.80354 0.82196 0.88837 0.10206 0.12030 0.10627 1.17432 0.81410 0.74877 0.54027 0.90660 0.88129 0.85519 0.16202 0.20972 0.16464 1.17432 0.81408 0.75148 0.54065 0.89802 0.86500 0.87837 0.06336 0.15469 0.20782 1.17439 0.81413 0.75728 0.50238 0.89043 0.86984 0.86001 0.03355 0.10707 0.18719 1.17439 0.81409 0.75612 0.52451 0.89551 0.87603 0.84739 0.06193 0.17360 0.10245 1.17437 0.81416 0.75471 0.51585 0.91040 0.86281 0.85251 0.17058 0.07772 0.12201 0.50225 0.24333 0.49906 0.22787 0.50700 0.22488 0.47686 0.16246 0.47745 0.16211 0.50561 0.23883 0.51836 0.24176 0.50489 0.19039 0.51858 0.25086 0.51832 0.25029 0.51930 0.24757 -0.5556 -1.0054 -1.5829 1.9558 -109.8926 -103.6695 -105.0844 -0.1326 -18.0641 -2.3727 -3.6771 2.5460 1.1311 -0.1326 -18.0641 -2.3727 -73.8649 30.1510 26.8656 22.3502 21.6436 -25.8834 8.3027 -17.9505 12.5971 -7.5427 -6143.9239 -688.8572 -1026.1642 -19.4304 -510.6056 128.4397 86.2051 -179.3891 91.4344 -1002.1904 -1248.0796 -265.1734 -80.5194 -21.9634 32.9397 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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570898 0.000000 7.136259 4.682347 0.000000 3.402905 2.349125 4.126550 0.000000 2.366407 2.889484 6.588661 3.123567 0.000000 5.489325 2.344567 2.339319 2.363057 4.510228 0.000000 2.451451 2.778400 5.610637 1.485198 2.450107 3.720239 0.000000 1.268385 3.333063 6.408048 2.535640 1.382500 4.515987 1.550963 0.000000 4.373800 1.271318 3.651918 1.414561 3.281635 1.391336 2.476407 3.284654 0.000000 3.899443 3.614620 3.649809 1.396081 4.235949 2.725282 2.512639 3.421785 2.450449 0.000000 3.021767 3.995898 7.567507 4.450714 1.425523 5.583758 3.840506 2.528212 4.490462 5.453789 0.000000 5.140340 4.141732 2.439734 2.428050 5.254276 2.418031 3.786315 4.638459 2.871122 1.373067 6.381824 0.000000 5.929281 3.696925 1.260854 2.869004 5.451373 1.439346 4.353855 5.185822 2.541668 2.462865 6.515835 1.461693 0.000000 4.416923 4.162934 7.908390 5.254673 2.427158 5.886906 4.832519 3.755032 4.918006 6.355651 1.421449 7.122898 6.978351 0.000000 2.947688 5.288126 8.466765 5.302976 2.502238 6.658321 4.585595 3.062263 5.603125 6.089937 1.420577 7.068873 7.407483 2.460445 0.000000 5.417851 5.527430 9.058008 6.600833 3.727904 7.150068 6.171747 4.969002 6.268040 7.630109 2.452749 8.354862 8.195962 1.408900 2.837530 0.000000 4.310574 6.409076 9.544733 6.637286 3.771715 7.791222 5.979778 4.468899 6.812905 7.410581 2.442682 8.308085 8.560353 2.818028 1.411920 2.441500 0.000000 5.383047 6.522931 9.823211 7.206194 4.259773 8.018322 6.664779 5.265248 7.108980 8.101147 2.835836 8.894237 8.923226 2.449006 2.461165 1.415026 1.413687 0.000000 2.534723 3.810032 6.062460 2.109346 3.341786 4.443553 1.100214 2.151304 3.352739 2.606043 4.645677 3.960609 4.814039 5.764896 5.158549 7.053695 6.569697 7.406399 0.000000 3.239456 2.476272 6.004711 2.101656 2.651672 3.919041 1.103589 2.197873 2.589469 3.316991 4.041455 4.466089 4.791065 4.822172 4.972122 6.197529 6.312134 6.843625 1.800577 0.000000 3.578541 4.454420 4.586035 2.109042 4.522529 3.815679 2.651407 3.437337 3.402287 1.092961 5.700359 2.162888 3.471659 6.777083 6.119726 8.009365 7.464452 8.318252 2.319263 3.589481 0.000000 3.231378 1.974005 6.124195 2.894562 1.034592 3.900692 2.476855 2.045625 2.655041 4.176958 2.103197 5.070834 5.030557 2.556812 3.401844 3.962849 4.545803 4.781130 3.527446 2.368865 4.674002 0.000000 6.283520 2.542442 2.528810 3.283929 4.997204 1.025611 4.526653 5.236140 2.057953 3.750740 5.948739 3.346394 2.105085 6.012291 7.119689 7.214464 8.151943 8.206501 5.334499 4.564415 4.840743 4.257644 0.000000 5.779073 5.231402 2.737174 3.417716 6.182496 3.414886 4.663298 5.461148 3.961064 2.151217 7.259984 1.090074 2.196915 8.061278 7.819713 9.247143 9.038070 9.696872 4.656078 5.412472 2.521012 6.087079 4.263762 0.000000 4.913689 3.515917 7.461425 5.047270 2.632309 5.364457 4.774332 4.011294 4.449833 6.244688 2.184798 6.918505 6.586376 1.097183 3.453095 2.176943 3.915208 3.443367 5.799605 4.590137 6.809642 2.306638 5.349197 7.919902 0.000000 2.231121 5.578504 8.473193 5.131626 2.747091 6.770808 4.317378 2.775306 5.701041 5.753849 2.176272 6.816697 7.365572 3.445976 1.091467 3.928940 2.188073 3.455061 4.677738 4.860114 5.598233 3.766147 7.367560 7.476612 4.349518 0.000000 6.450820 5.982456 9.500154 7.333116 4.595679 7.613574 6.994897 5.905426 6.824132 8.403038 3.442590 9.037950 8.725783 2.169406 3.932982 1.095467 3.437613 2.182113 7.933435 6.923816 8.871177 4.643613 7.535909 9.956641 2.498954 5.024368 0.000000 4.740825 7.387421 10.317627 7.395670 4.662156 8.665240 6.695612 5.149007 7.701673 8.050138 3.432163 8.965234 9.331938 3.913784 2.166416 3.435885 1.095761 2.177605 7.159827 7.109578 7.985014 5.516102 9.082886 9.613264 5.010960 2.510559 4.346050 0.000000 6.397997 7.558515 10.768544 8.284903 5.354803 9.022125 7.757561 6.345099 8.159712 9.153618 3.930986 9.911323 9.914166 3.441704 3.451876 2.182675 2.182743 1.095153 8.485376 7.932278 9.362805 5.855723 9.165752 10.690612 4.348485 4.360217 2.518075 2.513391 0.000000 0.8613784 0.2049001 0.1863786 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7464 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.82D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.355024807708 -851.937078795367 0.417946012341 -852.660714702050 -0.723635906683 -852.756960443710 -0.096245741661 -852.771714573251 -0.014754129541 -852.777675429573 -0.005960856322 -852.778702514525 -0.001027084952 -852.778753022820 -0.000050508294 -852.778764849842 -0.000011827023 -852.778824742866 -0.000059893024 -852.778824789889 -0.000000047023 -852.778824809407 -0.000000019518 -852.778825652750 -0.000000843344 -852.778825728656 -0.000000075906 -852.778825730337 -0.000000001682 -852.778825730597 -0.000000000260 -852.778825730616 -0.000000000018 -852.778825730614 0.000000000002 -852.778825731 18 8.494860878379e+02 -4.458880346706e+03 1.522548602338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18601211e-01 -3.95545074e-01 -6.22755631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018176860 0.062834259 -0.037662971 -0.043890789 -0.050421548 0.007181236 0.057494361 0.016654896 0.055030710 0.009096040 0.003593119 0.000573496 -0.004045268 -0.000565576 0.003744998 -0.007910706 0.006668930 -0.019216225 0.000562970 -0.012632902 -0.007309083 0.015502907 -0.062336025 0.031938050 0.036946378 0.043313901 -0.007253617 -0.013476031 -0.010588924 -0.008570840 0.018991925 -0.009059184 -0.003630924 0.017638557 0.014041431 0.009704247 -0.050700660 -0.025032528 -0.037746112 0.002520357 -0.001264425 -0.000576877 0.002600135 0.010991591 -0.011565493 -0.004624817 -0.006171241 0.008383224 -0.004943129 0.006278896 -0.002388250 -0.010357078 0.003134020 0.003909227 -0.001376304 0.001490011 0.010662656 0.001854296 0.008637402 0.005831230 -0.000348386 -0.003763927 0.003447479 0.002119076 0.005193062 -0.005654473 0.000165302 0.004649147 -0.004624364 -0.001412521 -0.000162346 -0.001872215 0.003883850 -0.004358568 0.001364457 -0.000259272 -0.002944011 0.002799418 -0.001474213 -0.002134174 0.002889192 -0.001569926 0.002777381 -0.001460725 -0.004810197 0.001177336 0.002072549 0.062834259 0.019537917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.795290017933 -852.795352620127 -0.000062602194 -852.795351933263 0.000000686864 -852.795353008081 -0.000001074818 -852.795353101521 -0.000000093440 -852.795353131425 -0.000000029904 -852.795353132221 -0.000000000796 -852.795353132310 -0.000000000089 -852.795353132345 -0.000000000035 -852.795353132347 -0.000000000002 -852.795353132 10 8.488438505797e+02 -4.441804831622e+03 1.514271324334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000293854 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11295.inp" -scrdir="/scratch/" chk=000293854-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 000293854 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 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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| 0.000200 0.000061 0.030459 0.013204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.8943232739 202 476 202 64 64 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 29 29 29 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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570898 0.000000 7.136259 4.682347 0.000000 3.402905 2.349126 4.126550 0.000000 2.366406 2.889484 6.588661 3.123567 0.000000 5.489324 2.344567 2.339319 2.363057 4.510227 0.000000 2.451450 2.778400 5.610637 1.485198 2.450106 3.720240 0.000000 1.268385 3.333064 6.408049 2.535641 1.382499 4.515988 1.550963 0.000000 4.373799 1.271318 3.651919 1.414561 3.281634 1.391337 2.476407 3.284654 0.000000 3.899442 3.614621 3.649809 1.396081 4.235948 2.725282 2.512639 3.421785 2.450450 0.000000 3.021767 3.995898 7.567507 4.450714 1.425524 5.583757 3.840506 2.528212 4.490462 5.453789 0.000000 5.140340 4.141733 2.439734 2.428050 5.254276 2.418031 3.786315 4.638460 2.871122 1.373068 6.381824 0.000000 5.929280 3.696925 1.260854 2.869004 5.451373 1.439346 4.353855 5.185823 2.541668 2.462865 6.515835 1.461692 0.000000 4.416923 4.162934 7.908390 5.254673 2.427159 5.886905 4.832519 3.755032 4.918006 6.355651 1.421448 7.122898 6.978351 0.000000 2.947689 5.288126 8.466765 5.302976 2.502238 6.658321 4.585594 3.062263 5.603124 6.089937 1.420577 7.068873 7.407483 2.460445 0.000000 5.417851 5.527430 9.058009 6.600833 3.727905 7.150068 6.171747 4.969002 6.268039 7.630109 2.452748 8.354862 8.195962 1.408900 2.837530 0.000000 4.310574 6.409076 9.544733 6.637286 3.771715 7.791221 5.979778 4.468899 6.812905 7.410581 2.442682 8.308084 8.560352 2.818028 1.411919 2.441500 0.000000 5.383046 6.522930 9.823210 7.206193 4.259773 8.018321 6.664779 5.265248 7.108979 8.101146 2.835835 8.894237 8.923225 2.449005 2.461164 1.415025 1.413687 0.000000 2.534722 3.810032 6.062460 2.109346 3.341785 4.443554 1.100214 2.151304 3.352739 2.606043 4.645677 3.960610 4.814039 5.764896 5.158548 7.053695 6.569697 7.406398 0.000000 3.239455 2.476272 6.004711 2.101656 2.651671 3.919041 1.103589 2.197873 2.589469 3.316991 4.041455 4.466090 4.791065 4.822172 4.972122 6.197528 6.312133 6.843624 1.800576 0.000000 3.578541 4.454421 4.586035 2.109042 4.522528 3.815679 2.651407 3.437337 3.402287 1.092960 5.700360 2.162888 3.471659 6.777083 6.119726 8.009366 7.464451 8.318252 2.319263 3.589480 0.000000 3.231378 1.974005 6.124195 2.894562 1.034592 3.900691 2.476855 2.045625 2.655040 4.176958 2.103197 5.070834 5.030557 2.556812 3.401844 3.962850 4.545803 4.781130 3.527446 2.368865 4.674002 0.000000 6.283519 2.542442 2.528810 3.283929 4.997203 1.025611 4.526653 5.236140 2.057953 3.750740 5.948738 3.346393 2.105085 6.012291 7.119689 7.214464 8.151942 8.206500 5.334499 4.564416 4.840743 4.257643 0.000000 5.779073 5.231403 2.737175 3.417716 6.182496 3.414886 4.663298 5.461149 3.961064 2.151217 7.259984 1.090074 2.196915 8.061278 7.819713 9.247143 9.038070 9.696871 4.656079 5.412473 2.521012 6.087079 4.263762 0.000000 4.913689 3.515917 7.461426 5.047271 2.632310 5.364457 4.774332 4.011294 4.449833 6.244688 2.184798 6.918506 6.586376 1.097183 3.453095 2.176943 3.915207 3.443366 5.799605 4.590137 6.809643 2.306638 5.349197 7.919902 0.000000 2.231121 5.578505 8.473193 5.131627 2.747091 6.770808 4.317378 2.775306 5.701041 5.753849 2.176273 6.816697 7.365572 3.445976 1.091468 3.928940 2.188073 3.455061 4.677738 4.860114 5.598233 3.766147 7.367560 7.476612 4.349519 0.000000 6.450820 5.982456 9.500154 7.333116 4.595680 7.613574 6.994897 5.905426 6.824132 8.403038 3.442589 9.037950 8.725783 2.169406 3.932982 1.095467 3.437613 2.182112 7.933434 6.923816 8.871177 4.643613 7.535909 9.956641 2.498955 5.024368 0.000000 4.740826 7.387421 10.317627 7.395670 4.662156 8.665239 6.695611 5.149007 7.701672 8.050138 3.432163 8.965234 9.331938 3.913784 2.166416 3.435884 1.095761 2.177605 7.159827 7.109578 7.985014 5.516102 9.082885 9.613264 5.010960 2.510559 4.346049 0.000000 6.397998 7.558516 10.768544 8.284904 5.354803 9.022125 7.757561 6.345099 8.159712 9.153618 3.930987 9.911323 9.914166 3.441704 3.451877 2.182675 2.182744 1.095154 8.485376 7.932278 9.362805 5.855724 9.165752 10.690612 4.348486 4.360217 2.518074 2.513391 0.000000 C12H11N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,12,10,7,11,13,8,9,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:29O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s1s5s7;s2s4s6;s4;s5;s10;s3s6s12;s11;s11;s14;s15;s16s17;s7;s7;s10;s5;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8613784 0.2049001 0.1863786 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= 8515 NPrTT= 44367 LenC2= 7464 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.82D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.363235004998 -851.754513305576 0.608721699422 -852.431391186006 -0.676877880430 -852.784498175428 -0.353106989422 -852.787039300399 -0.002541124971 -852.794612001586 -0.007572701186 -852.795299305318 -0.000687303733 -852.795361580333 -0.000062275015 -852.795426367347 -0.000064787013 -852.795430271012 -0.000003903665 -852.795367003177 0.000063267834 -852.795366682361 0.000000320816 -852.795367443133 -0.000000760771 -852.795367535080 -0.000000091947 -852.795367578826 -0.000000043746 -852.795367581602 -0.000000002777 -852.795367581681 -0.000000000079 -852.795367581753 -0.000000000071 -852.795367581761 -0.000000000008 -852.795367582 19 8.488437730377e+02 -4.441804868765e+03 1.514271404871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 4.53D+02 9.73D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.54D+02 2.37D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 6.51D-01 1.03D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 5.24D-04 2.24D-03. 73 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.10D-07 3.27D-05. 12 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 9.82D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.53D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.601 -8.018 161.525 5.891 -11.509 105.830 378.800 -2.888 361.752 31.834 -37.774 211.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.800S 2018-04-16T11:58:26.000+02:00 -18.78239 -18.76309 -18.75681 -14.10228 -14.07656 -14.05054 -10.07675 -10.03710 -10.02344 -9.99750 -9.97910 -9.95999 -9.94250 -9.91448 -9.91334 -9.91036 -9.90828 -9.90522 -1.01709 -0.97466 -0.96780 -0.92795 -0.88027 -0.87262 -0.77768 -0.75834 -0.71144 -0.68232 -0.67713 -0.65585 -0.61511 -0.58619 -0.56440 -0.54848 -0.52667 -0.51885 -0.49876 -0.48427 -0.47451 -0.44518 -0.44120 -0.43287 -0.42080 -0.40754 -0.40071 -0.39173 -0.38817 -0.38274 -0.37882 -0.37378 -0.37292 -0.36564 -0.33902 -0.33078 -0.32376 -0.30859 -0.27895 -0.27226 -0.26865 -0.24371 -0.23320 -0.23143 -0.21808 -0.20478 -0.09919 -0.07040 -0.06436 -0.04256 -0.01638 0.03343 0.04664 0.06148 0.07151 0.08197 0.08501 0.09666 0.10035 0.10787 0.11285 0.12558 0.12816 0.13450 0.13908 0.15657 0.15863 0.16657 0.16812 0.18414 0.19521 0.20349 0.21826 0.22353 0.23860 0.23950 0.24779 0.26335 0.26774 0.27486 0.27802 0.28387 0.28717 0.29728 0.30342 0.30719 0.31362 0.32011 0.32408 0.32926 0.33190 0.34149 0.35317 0.36039 0.36338 0.36674 0.38083 0.38644 0.39459 0.39890 0.40081 0.41100 0.41670 0.43303 0.43408 0.43660 0.44818 0.45569 0.47109 0.47645 0.50320 0.50426 0.51151 0.54484 0.55390 0.57353 0.58596 0.59151 0.61595 0.61895 0.62418 0.65184 0.65618 0.68472 0.70079 0.70758 0.72277 0.73849 0.75514 0.76152 0.76876 0.79000 0.79878 0.83034 0.84050 0.84787 0.87873 0.88287 0.90748 0.91281 0.91514 0.93491 0.96199 0.96721 0.98005 0.98694 0.99537 1.02612 1.03942 1.08441 1.10036 1.11588 1.14145 1.18210 1.20112 1.22237 1.28712 1.32825 1.34752 1.36059 1.39706 1.47979 1.48952 1.67101 1.67758 1.68639 22.26228 22.29469 22.35865 22.42404 22.47189 22.54057 22.55312 22.56528 22.62779 22.64377 22.67085 22.76520 31.41645 31.44714 31.50568 41.51743 41.53513 41.53811 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.247541 -0.305790 -0.231939 -0.141960 -0.448091 -0.393170 -0.555866 0.208042 0.261052 -0.074416 0.485952 -0.274902 0.151039 -0.444346 -0.352989 -0.194937 -0.212608 -0.252039 0.254250 0.281945 0.266710 0.366765 0.366257 0.262144 0.237677 0.302523 0.228382 0.227773 0.230083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.247541 -0.305790 -0.231939 -0.141960 -0.081327 -0.026913 -0.019670 0.208042 0.261052 0.192294 0.485952 -0.012758 0.151039 -0.206669 -0.050467 0.033445 0.015165 -0.021955 0.00000 1.65190390e-01 3.93810083e-01 6.48099286e-01 2.21601491e+02 -8.01769980e+00 1.61525147e+02 5.89141866e+00 -1.15090540e+01 1.05829826e+02 -4.7991 0.0005 0.0006 0.0009 3.7369 9.0603 27.0156 38.1608 64.9092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9963 38.1407 64.9043 72.7988 92.7326 129.3118 162.2159 188.5123 239.3260 260.3710 299.0485 342.1802 366.6180 394.3236 407.9081 415.8262 455.9191 508.7749 516.3550 524.9155 590.1020 613.4168 623.7734 682.6050 692.6926 698.2580 718.2570 741.6453 769.1750 772.5980 804.8684 811.1999 821.6614 839.6265 863.4262 924.1093 925.8626 933.2282 948.7666 955.6438 978.0197 985.6513 1000.6633 1027.4232 1064.3023 1089.6956 1169.6223 1173.1556 1185.8876 1189.4740 1208.5113 1233.9487 1273.8953 1316.7746 1325.3171 1340.6400 1345.9693 1378.1557 1386.8329 1413.9919 1437.2379 1452.6632 1486.4807 1545.1051 1596.4252 1604.7769 1615.3605 1616.9439 1647.1817 1670.8041 3038.7294 3120.8186 3124.3605 3133.8939 3146.8220 3166.2189 3179.0739 3193.5503 3218.8085 3334.0960 3521.2282 7.6086 4.2188 5.4392 9.1583 6.5819 6.3963 6.2481 8.3150 7.4914 5.0042 5.9288 5.9709 7.2451 2.9554 2.9254 3.3266 6.1892 4.4173 5.0818 3.6419 5.9440 6.3169 5.7537 3.2107 3.1126 1.9494 3.4157 6.4520 1.6630 1.7693 3.2490 2.3025 2.1143 1.7871 1.2690 3.3856 1.5796 3.4789 1.3207 2.5249 1.3551 6.2020 1.3081 2.1370 2.0593 1.5476 4.5829 1.0778 1.6600 1.1927 2.2764 2.0417 2.1758 2.8610 1.4288 1.3264 1.4956 1.8405 7.6689 3.6956 2.3205 1.1178 2.3857 2.1587 4.8349 5.3011 5.7380 8.8996 4.0010 5.8680 1.0618 1.0879 1.1034 1.0875 1.0939 1.0999 1.0918 1.0953 1.0979 1.0809 1.0772 0.0033 0.0036 0.0135 0.0286 0.0333 0.0630 0.0969 0.1741 0.2528 0.1999 0.3124 0.4119 0.5737 0.2707 0.2868 0.3389 0.7580 0.6737 0.7983 0.5912 1.2195 1.4004 1.3190 0.8814 0.8800 0.5600 1.0382 2.0909 0.5797 0.6222 1.2401 0.8927 0.8410 0.7423 0.5574 1.7035 0.7978 1.7851 0.7004 1.3586 0.7637 3.5500 0.7717 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