Gaussian 09 GINC-KIMIK2109 CBGUSER 000123080 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25255.inp" -scrdir="/scratch/" chk=000123080.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123080 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 7 3 5 10 6 11 5 8 19 8 20 9 21 22 23 14 15 12 24 13 25 13 26 27 16 28 17 29 18 30 18 31 32 1.361 1.4268 1.4151 1.4044 1.4044 1.4044 1.4043 1.3951 1.3917 1.0885 1.3951 1.0882 1.5006 1.0982 1.0982 1.0845 1.3903 1.3903 1.3951 1.0881 1.3951 1.0881 1.3918 1.0861 1.0861 1.395 1.0865 1.3949 1.0865 1.3948 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 5 2 2 6 1 1 5 2 2 4 3 3 8 1 1 1 9 9 21 4 4 6 7 7 14 2 2 12 3 3 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 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 7 5 10 10 6 11 11 5 8 8 4 19 19 8 20 20 9 21 22 21 22 22 6 23 23 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 117.0712 119.282 119.2732 121.4448 119.2761 119.2788 121.445 119.9722 119.9849 120.0429 120.6737 120.205 119.1213 120.6747 120.4622 118.8631 109.051 110.7593 110.9024 108.6564 108.2523 109.1547 120.0506 124.121 115.8282 119.6852 119.676 120.6388 120.6777 120.5408 118.7816 120.6854 120.5364 118.7781 120.0455 119.9526 120.0019 120.0394 119.954 120.0066 119.6857 120.9592 119.355 119.6797 120.9701 119.35 119.9915 120.0063 120.0021 120.0039 120.0066 119.9895 120.0005 119.9987 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 4 4 4 5 5 10 10 3 3 10 10 3 3 5 5 2 2 11 11 2 2 6 6 1 1 8 8 1 1 5 5 3 3 20 20 1 1 21 21 22 22 7 7 15 15 7 7 14 14 2 2 24 24 3 3 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 7 7 7 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 9 21 22 6 11 6 11 4 19 4 19 12 24 12 24 8 20 8 20 13 25 13 25 2 19 2 19 6 23 6 23 4 23 4 23 14 15 14 15 14 15 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.9652 -0.0047 -178.7088 61.765 -59.593 0.0066 180.0 180.0 -0.0067 -0.0047 179.9937 -179.9979 0.0004 0.0001 179.997 179.9934 -0.0098 -0.0096 -179.9597 179.9971 0.047 0.0096 -179.9897 -179.9972 0.0035 179.9662 -0.0321 0.0057 -179.9927 -179.9692 -0.1397 -0.0087 179.8209 0.0107 -179.8325 179.9616 0.1184 -90.0134 90.0018 30.8084 -149.1763 149.2338 -30.7509 -179.9779 0.163 0.0067 -179.8524 179.9857 -0.1736 0.0011 179.8418 0.0037 -179.992 -179.9932 0.0112 -0.0058 179.9922 179.9934 -0.0085 -0.0008 -179.9989 179.9948 -0.0033 -0.009 -179.9575 179.8524 -0.0962 -0.0067 179.9446 -179.8499 0.1013 0.0034 -179.9702 179.952 -0.0217 0.0044 179.9781 -179.9468 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 26164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.01337 0.01622 0.01981 0.01997 0.02001 0.02084 0.02089 0.02092 0.02093 0.02094 0.02094 0.02156 0.02157 0.02157 0.02158 0.02163 0.02166 0.02169 0.02169 0.02173 0.02180 0.02183 0.02187 0.02189 0.02206 0.02221 0.06601 0.06666 0.10808 0.13811 0.14920 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16201 0.21851 0.22000 0.22000 0.22008 0.22282 0.22600 0.22887 0.23535 0.23762 0.24385 0.24781 0.25000 0.27434 0.31792 0.33881 0.33972 0.34986 0.35026 0.35030 0.35043 0.35222 0.35225 0.35261 0.35264 0.35268 0.35274 0.35297 0.35586 0.37292 0.38924 0.41312 0.41906 0.42292 0.42747 0.43847 0.44566 0.45709 0.45793 0.45822 0.46298 0.46484 0.46514 0.46730 0.47002 0.47143 0.49984 0.54838 RFO step: Lambda=-2.02953913D-05. 1 2 3 0.00217012 0.00000588 0.00000000 0.00000576 0.00000395 0.00000395 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.65551 2.79516 2.74566 2.69849 2.71640 2.70514 2.71060 2.64696 2.71363 2.06942 2.63893 2.07277 2.85758 2.09745 2.09738 2.06770 2.67814 2.67820 2.63791 2.07240 2.63868 2.07319 2.70921 2.07119 2.07047 2.66988 2.07291 2.66990 2.07290 2.67344 2.07070 2.67347 2.07071 2.07120 2.05487 2.08383 2.07020 2.12915 2.06635 2.08087 2.13596 2.02292 2.15981 2.10046 2.10594 2.10264 2.07460 2.12147 2.07540 2.08632 1.88317 1.90761 1.90781 1.93494 1.93538 1.89469 2.08832 2.10687 2.08799 2.10200 2.10238 2.07878 2.10814 2.07513 2.09992 2.10849 2.07468 2.10002 2.10345 2.09383 2.08590 2.09521 2.09909 2.08888 2.10385 2.08537 2.09393 2.10381 2.08538 2.09396 2.09433 2.09353 2.09532 2.09434 2.09350 2.09534 2.09125 2.09599 2.09595 3.13554 -0.00704 -3.13617 1.04147 -1.02998 -0.00020 3.14158 3.14144 0.00004 -0.00005 -3.14148 3.14149 0.00006 -0.00003 3.14155 -3.14157 0.00001 0.00012 -3.14110 3.14152 0.00029 -0.00002 3.14151 -3.14141 0.00012 3.14101 -0.00073 0.00037 -3.14137 -3.14101 -0.00035 -0.00045 3.14022 0.00020 -3.14048 3.14142 0.00074 -1.56775 1.56511 0.52059 -2.62973 2.62659 -0.52373 3.13086 -0.00206 -0.00212 -3.13504 -3.13084 0.00211 0.00214 3.13509 -0.00001 -3.14158 -3.14158 0.00003 -0.00002 3.14156 -3.14154 0.00003 0.00003 -3.14154 -3.14158 0.00003 0.00239 -3.14084 3.13527 -0.00796 -0.00243 3.14092 -3.13534 0.00801 -0.00264 3.13784 3.14059 -0.00211 0.00266 -3.13782 -3.14068 0.00202 0.00124 0.00234 -0.00071 -0.00022 -0.00013 -0.00036 -0.00010 0.00005 -0.00032 -0.00007 0.00011 -0.00009 -0.00050 -0.00041 -0.00039 -0.00034 -0.00015 -0.00017 -0.00006 -0.00007 -0.00010 -0.00007 -0.00023 -0.00013 -0.00012 -0.00016 -0.00014 -0.00017 -0.00014 -0.00019 -0.00011 -0.00019 -0.00011 -0.00012 0.00026 0.00000 0.00005 -0.00005 0.00018 0.00009 -0.00027 -0.00029 0.00043 -0.00013 0.00004 -0.00002 -0.00002 -0.00008 -0.00004 0.00012 -0.00008 -0.00023 -0.00026 0.00019 0.00020 0.00018 -0.00001 0.00017 -0.00016 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 0.00008 -0.00003 -0.00003 0.00006 -0.00003 0.00014 -0.00011 -0.00005 0.00016 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00005 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00023 -0.00024 0.00025 0.00024 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -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 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00309 0.00636 -0.00144 -0.00103 0.00009 -0.00106 -0.00042 -0.00070 -0.00020 -0.00031 -0.00155 0.00009 -0.00311 -0.00063 -0.00066 -0.00104 -0.00059 -0.00060 -0.00156 -0.00013 -0.00157 -0.00010 -0.00006 -0.00023 -0.00032 -0.00130 -0.00014 -0.00130 -0.00015 -0.00079 -0.00030 -0.00080 -0.00029 -0.00029 -0.00286 -0.00001 -0.00039 0.00039 0.00036 0.00011 -0.00047 -0.00070 0.00027 0.00043 -0.00041 0.00024 0.00018 0.00018 -0.00165 0.00147 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0.00100 0.00361 -0.00070 0.00029 0.00002 0.00020 0.00038 0.00067 -0.00045 0.00007 0.00130 -0.00025 0.00007 -0.00091 -0.00083 -0.00003 0.00037 0.00032 0.00081 -0.00003 0.00080 -0.00004 0.00009 -0.00017 -0.00009 0.00064 -0.00024 0.00061 -0.00023 0.00028 -0.00004 0.00028 -0.00004 -0.00010 0.00085 -0.00015 0.00044 -0.00029 0.00050 0.00024 -0.00073 -0.00105 0.00121 -0.00016 0.00018 -0.00007 -0.00011 -0.00045 0.00055 -0.00010 -0.00161 -0.00265 -0.00298 0.00209 0.00211 0.00285 0.00008 0.00209 -0.00217 0.00017 -0.00004 -0.00012 -0.00040 0.00062 -0.00022 -0.00038 0.00065 -0.00028 0.00007 0.00015 -0.00023 0.00002 0.00027 -0.00029 0.00007 0.00023 -0.00029 0.00007 0.00023 -0.00028 -0.00002 0.00034 -0.00031 0.00000 0.00032 -0.00033 0.00001 -0.00001 0.00000 0.00211 0.00265 0.00032 0.00030 0.00017 0.00003 -0.00013 0.00009 -0.00007 0.00028 0.00002 0.00022 -0.00004 0.00001 0.00001 0.00007 0.00007 -0.00008 -0.00039 0.00009 -0.00022 0.00010 0.00010 -0.00006 -0.00007 -0.00003 0.00023 -0.00055 -0.00029 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-0.00118 0.00127 0.00001 0.00150 -0.00151 -0.00019 0.00167 -0.00148 0.00010 -0.00053 0.00044 0.00011 -0.00054 0.00045 0.00000 0.00019 -0.00019 0.00002 0.00017 -0.00019 0.00002 -0.00002 0.00000 0.00170 0.00207 -0.00163 -0.00179 -0.00158 0.00004 -0.00012 0.00008 -0.00008 0.00028 -0.00002 0.00024 -0.00006 0.00002 0.00005 0.00007 0.00010 -0.00011 -0.00038 0.00005 -0.00022 0.00009 0.00009 -0.00007 -0.00008 -0.00017 0.00013 -0.00053 -0.00023 0.00006 0.00071 0.00045 0.00109 -0.00012 -0.00076 0.00015 -0.00049 -0.00024 -0.00139 -0.00498 -0.00613 0.00505 0.00390 -0.00037 -0.00154 0.00076 -0.00041 0.00036 0.00153 -0.00077 0.00040 0.00002 0.00000 -0.00001 -0.00003 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00089 -0.00041 0.00027 0.00076 0.00092 0.00040 -0.00026 -0.00078 0.00103 0.00073 0.00055 0.00025 -0.00104 -0.00075 -0.00052 -0.00023 2.65960 2.80513 2.74352 2.69774 2.71650 2.70429 2.71056 2.64693 2.71298 2.06918 2.63869 2.07261 2.85454 2.09591 2.09590 2.06663 2.67792 2.67793 2.63716 2.07224 2.63791 2.07304 2.70924 2.07079 2.07007 2.66922 2.07253 2.66922 2.07252 2.67293 2.07037 2.67296 2.07037 2.07082 2.05286 2.08367 2.07026 2.12925 2.06721 2.08122 2.13476 2.02117 2.16128 2.10073 2.10571 2.10280 2.07468 2.12120 2.07430 2.08769 1.88092 1.90328 1.90296 1.93826 1.93885 1.89898 2.08785 2.10663 2.08871 2.10217 2.10245 2.07853 2.10802 2.07389 2.10128 2.10839 2.07350 2.10129 2.10347 2.09533 2.08439 2.09502 2.10076 2.08741 2.10395 2.08484 2.09436 2.10392 2.08484 2.09441 2.09433 2.09372 2.09513 2.09437 2.09367 2.09515 2.09127 2.09597 2.09594 3.13724 -0.00496 -3.13780 1.03968 -1.03157 -0.00016 3.14146 3.14153 -0.00003 0.00024 -3.14150 -3.14145 -0.00001 -0.00001 -3.14159 -3.14150 0.00010 0.00001 -3.14149 3.14157 0.00007 0.00007 -3.14159 -3.14148 0.00004 3.14085 -0.00060 -0.00016 3.14158 -3.14095 0.00036 0.00000 3.14131 0.00008 -3.14124 3.14157 0.00025 -1.56799 1.56373 0.51561 -2.63586 2.63164 -0.51983 3.13049 -0.00360 -0.00137 -3.13545 -3.13048 0.00365 0.00137 3.13550 0.00001 -3.14158 3.14159 0.00000 -0.00007 3.14153 3.14159 0.00001 0.00003 -3.14157 -3.14157 0.00001 0.00150 -3.14125 3.13554 -0.00721 -0.00151 3.14132 -3.13559 0.00723 -0.00161 3.13857 3.14113 -0.00186 0.00162 -3.13857 -3.14121 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002341 0.000244 0.009161 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.341968e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 7 3 5 10 6 11 5 8 19 8 20 9 21 22 23 14 15 12 24 13 25 13 26 27 16 28 17 29 18 30 18 31 32 1.4052 1.4791 1.4529 1.428 1.4375 1.4315 1.4344 1.4007 1.436 1.0951 1.3965 1.0969 1.5122 1.1099 1.1099 1.0942 1.4172 1.4172 1.3959 1.0967 1.3963 1.0971 1.4337 1.096 1.0956 1.4128 1.0969 1.4129 1.0969 1.4147 1.0958 1.4147 1.0958 1.096 -DE/DX = 0.0012|-DE/DX = 0.0023|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 5 2 2 6 1 1 5 2 2 4 3 3 8 1 1 1 9 9 21 4 4 6 7 7 14 2 2 12 3 3 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 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 7 5 10 10 6 11 11 5 8 8 4 19 19 8 20 20 9 21 22 21 22 22 6 23 23 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 117.7351 119.3947 118.6139 121.9914 118.393 119.2253 122.3817 115.9045 123.7481 120.3473 120.6616 120.4723 118.8661 121.5513 118.9115 119.5372 107.8977 109.298 109.3096 110.864 110.8889 108.558 119.6521 120.7148 119.633 120.4356 120.4574 119.1051 120.7876 118.8961 120.3163 120.8074 118.8704 120.3222 120.5191 119.9678 119.5132 120.0468 120.2691 119.6841 120.542 119.483 119.9731 120.5393 119.4836 119.9753 119.9963 119.9505 120.0532 119.9971 119.9488 120.054 119.82 120.0911 120.0888 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 4 4 4 5 5 10 10 3 3 10 10 3 3 5 5 2 2 11 11 2 2 6 6 1 1 8 8 1 1 5 5 3 3 20 20 1 1 21 21 22 22 7 7 15 15 7 7 14 14 2 2 24 24 3 3 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 7 7 7 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 9 21 22 6 11 6 11 4 19 4 19 12 24 12 24 8 20 8 20 13 25 13 25 2 19 2 19 6 23 6 23 4 23 4 23 14 15 14 15 14 15 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 179.6533 -0.4031 -179.6894 59.6718 -59.0137 -0.0114 179.9996 179.9915 0.0024 -0.0026 -179.9938 -180.0056 0.0033 -0.0017 -180.0026 -179.9988 0.0004 0.0069 -179.9719 179.9956 0.0168 -0.0011 -180.0048 -179.9898 0.0066 179.9669 -0.0418 0.0213 180.0125 -179.9669 -0.0199 -0.0257 179.9212 0.0114 -179.9361 179.99 0.0425 -89.8257 89.6743 29.8274 -150.6727 150.4924 -30.0076 179.385 -0.118 -0.1217 -179.6246 -179.3838 0.121 0.1227 179.6275 -0.0003 -179.9992 180.0006 0.0017 -0.0009 179.9979 180.0028 0.0016 0.0016 -179.9972 -179.9994 0.0018 0.1371 -179.9566 179.6376 -0.4562 -0.1392 179.9612 -179.6415 0.4589 -0.1515 179.7849 179.9424 -0.1212 0.1525 -179.7839 -179.948 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672903 0.000000 4.169544 1.415137 0.000000 1.361039 2.432677 2.808506 0.000000 2.386652 1.404409 2.432923 1.395146 0.000000 3.656661 2.432815 1.404368 2.414083 2.788808 0.000000 1.426776 4.810074 4.983532 2.378155 3.670875 4.101517 0.000000 2.383808 2.808355 2.432644 1.391698 2.413999 1.395134 2.706675 0.000000 2.384329 6.046518 6.393218 3.653597 4.767986 5.588583 1.500558 4.194055 0.000000 4.836662 1.404437 2.432838 3.723804 2.450046 3.712058 6.085992 4.212721 7.217407 0.000000 5.573755 2.432781 1.404290 4.212725 3.712050 2.449884 6.354892 3.723631 7.783772 2.788653 0.000000 6.082430 2.432738 2.808422 4.865359 3.723818 4.212721 7.242215 5.060381 8.464465 1.395132 2.413946 0.000000 6.389517 2.808527 2.432647 5.060494 4.212865 3.723668 7.356602 4.865235 8.711359 2.414076 1.395066 1.391764 0.000000 3.213474 6.769162 7.169218 4.462256 5.478836 6.403599 2.500197 5.039386 1.390308 7.880541 8.549187 9.144788 9.439823 0.000000 3.213279 6.749106 7.141281 4.447242 5.466161 6.372840 2.500112 5.013501 1.390345 7.862887 8.518006 9.122357 9.411354 2.415829 0.000000 4.436292 8.016492 8.501143 5.746786 6.677410 7.769381 3.782149 6.395173 2.408327 9.058714 9.891027 10.365274 10.738290 1.395009 2.789772 0.000000 4.435930 7.999344 8.477395 5.734924 6.666787 7.743867 3.781911 6.374612 2.408155 9.043133 9.863890 10.345268 10.713062 2.789588 1.394859 2.415930 0.000000 4.935116 8.564258 9.083062 6.285956 7.197270 8.357183 4.281345 6.965426 2.780786 9.586249 10.484957 10.914924 11.319825 2.415973 2.415991 1.394836 1.394834 0.000000 2.614809 2.166912 3.423847 2.146977 1.088542 3.877248 4.032804 3.394101 4.844574 2.697026 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0.79479 0.93253 -0.13333 0.14016 -0.22926 1.17433 0.81400 0.75214 0.53733 0.92830 0.93890 0.76741 0.08464 0.17749 0.25065 1.17435 0.81399 0.75335 0.53551 0.92641 0.94477 0.75881 0.06443 0.20364 0.24946 1.17437 0.81411 0.75514 0.51522 0.93657 0.93511 0.75573 0.06317 0.05621 0.24488 1.17436 0.81412 0.75334 0.51427 0.94507 0.92206 0.76574 0.15335 -0.03410 0.24884 1.17436 0.81399 0.75503 0.53037 0.91158 0.78173 0.94042 0.10324 0.22502 0.17378 1.17436 0.81399 0.75493 0.53110 0.91185 0.78221 0.93966 0.10645 0.22675 0.16904 1.17438 0.81410 0.75631 0.50389 0.90770 0.77691 0.94063 0.04841 0.21555 0.09776 1.17438 0.81410 0.75634 0.50366 0.90726 0.77678 0.94126 0.04468 0.21375 0.10321 1.17439 0.81413 0.75697 0.51344 0.92383 0.77909 0.92044 0.16126 0.22833 -0.03427 0.51497 0.22486 0.52025 0.24224 0.51939 0.26782 0.51951 0.26936 0.52194 0.20918 0.52008 0.23751 0.52072 0.23797 0.52084 0.24651 0.52083 0.24718 0.52019 0.23734 0.52017 0.23756 0.52058 0.24593 0.52054 0.24605 0.52030 0.24406 1.1416 1.3711 -0.0018 1.7841 -90.2849 -98.1122 -103.7404 -1.0065 0.0520 -0.0412 7.0942 -0.7330 -6.3612 -1.0065 0.0520 -0.0412 7.5491 0.0532 0.0175 -35.0523 -27.9362 -0.7492 40.9331 -1.2563 0.0940 -0.1580 -7860.2778 -640.9327 -342.9078 -192.0015 1.2232 21.4875 0.0647 -1.2882 -0.2290 -1549.0333 -1512.4320 -196.9835 -1.2285 0.6185 -11.2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.706094 0.000000 4.259527 1.452942 0.000000 1.405235 2.457878 2.856083 0.000000 2.378339 1.427978 2.487338 1.400711 0.000000 3.758700 2.477553 1.431499 2.448750 2.834569 0.000000 1.479134 4.926293 5.162510 2.469242 3.731014 4.289653 0.000000 2.505760 2.854473 2.468064 1.435993 2.461007 1.396464 2.893665 0.000000 2.418519 6.121169 6.550097 3.734422 4.789733 5.774353 1.512165 4.383637 0.000000 4.883747 1.437455 2.485506 3.782622 2.506063 3.784226 6.215816 4.291579 7.289473 0.000000 5.692846 2.490702 1.434388 4.290189 3.791561 2.511177 6.573161 3.788652 7.978314 2.841696 0.000000 6.138271 2.463542 2.848810 4.921377 3.777423 4.279862 7.389750 5.129624 8.556597 1.395923 2.451485 0.000000 6.483822 2.859739 2.461456 5.130711 4.287506 3.781995 7.547608 4.929495 8.864559 2.456939 1.396329 1.433653 0.000000 3.266671 6.845097 7.331056 4.557466 5.507334 6.599431 2.542899 5.240833 1.417209 7.946627 8.746371 9.229877 9.591047 0.000000 3.265587 6.836503 7.323932 4.553048 5.499645 6.595091 2.543206 5.238451 1.417245 7.936304 8.738500 9.219276 9.581538 2.443566 0.000000 4.496949 8.078860 8.662313 5.850453 6.696876 7.978425 3.843195 6.614245 2.457558 9.096151 10.084634 10.421625 10.874017 1.412838 2.824619 0.000000 4.496153 8.071562 8.656273 5.847002 6.690536 7.974832 3.843396 6.612357 2.457568 9.087111 10.077796 10.412216 10.865614 2.824586 1.412850 2.448164 0.000000 5.002269 8.629470 9.256558 6.401018 7.218566 8.586387 4.352439 7.205266 2.840307 9.618344 10.690900 10.967687 11.460867 2.448695 2.448730 1.414725 1.414741 0.000000 2.561515 2.196446 3.486222 2.154585 1.095089 3.929427 4.037053 3.446858 4.793143 2.758645 4.682731 4.147788 4.945426 5.408007 5.399271 6.446178 6.438826 6.906551 0.000000 4.658196 3.470853 2.184151 3.443822 3.931428 1.096864 4.941387 2.159508 6.453032 4.665199 2.741516 4.922001 4.131272 7.275786 7.272714 8.671385 8.668809 9.292382 5.026244 0.000000 2.122470 5.111362 5.161064 2.752839 4.060738 4.161040 1.109922 2.828655 2.171194 6.447942 6.517820 7.537742 7.571488 2.694907 3.416522 4.085580 4.594603 4.862047 4.502783 4.681288 0.000000 2.122593 5.103987 5.153992 2.748326 4.054475 4.155637 1.109888 2.824974 2.171482 6.439971 6.510324 7.529349 7.563303 3.415940 2.696514 4.594428 4.086936 4.862658 4.496942 4.676883 1.802196 0.000000 2.784858 3.948648 3.454046 2.205530 3.453119 2.158317 2.572058 1.094177 4.069782 5.385697 4.667375 6.195669 5.897969 4.937481 4.939100 6.312815 6.314089 6.901466 4.349558 2.478216 2.320309 2.321194 0.000000 4.988212 2.189170 3.477165 4.130035 2.735458 4.662606 6.419532 4.931148 7.308807 1.096667 3.938362 2.167200 3.453862 7.895531 7.884487 8.931330 8.921540 9.404959 2.532051 5.620443 6.750132 6.742364 6.010466 0.000000 6.324960 3.480623 2.186474 4.928208 4.669904 2.741998 7.018270 4.133351 8.484855 3.938778 1.097084 3.450478 2.167975 9.269782 9.262924 10.643756 10.637777 11.268191 5.635787 2.514311 6.864148 6.857194 4.826034 5.035444 0.000000 7.044120 3.456797 3.944776 5.898379 4.665784 5.375887 8.354106 6.200815 9.452178 2.162950 3.438007 1.096027 2.191980 10.088332 10.076888 11.227205 11.216898 11.753533 4.854343 6.000791 8.534732 8.526107 7.274723 2.496972 4.348638 0.000000 7.566624 3.955301 3.456088 6.202240 5.383127 4.673784 8.596729 5.907682 9.936282 3.442571 2.166215 2.193526 1.095646 10.661731 10.652006 11.955016 11.946326 12.550737 6.023520 4.840861 8.585476 8.577173 6.825170 4.350469 2.502479 2.516166 0.000000 3.352517 6.632564 7.054793 4.452930 5.382760 6.327879 2.745362 5.043282 2.177607 7.734603 8.426824 8.965711 9.278356 1.096934 3.437098 2.178969 3.921503 3.442612 5.361207 6.971059 2.487653 3.743705 4.760377 7.736160 8.922352 9.830218 10.325372 0.000000 3.350653 6.616816 7.041643 4.444904 5.368793 6.319837 2.745861 5.038883 2.177643 7.715771 8.412311 8.946332 9.260899 3.437092 1.096931 3.921532 2.179001 3.442656 5.345568 6.965357 3.744993 2.490191 4.763350 7.716149 8.909694 9.809364 10.307537 4.342162 0.000000 5.311296 8.759041 9.359177 6.613338 7.401620 8.702630 4.719273 7.371615 3.448453 9.729679 10.760158 11.046614 11.521763 2.177762 3.920385 1.095769 3.441999 2.180565 7.116159 9.386126 4.786934 5.545973 7.079209 9.532319 11.322547 11.824228 12.593450 2.507935 5.017297 0.000000 5.310119 8.747112 9.349262 6.607933 7.391460 8.696783 4.719561 7.368608 3.448463 9.714702 10.748790 11.030878 11.507699 3.920354 2.177756 3.442003 1.095771 2.180589 7.104371 9.381894 5.546469 4.788686 7.081216 9.516070 11.312570 11.806882 12.578820 5.017269 2.507954 4.348834 0.000000 6.061575 9.647587 10.320747 7.464907 8.227484 9.676172 5.448470 8.297684 3.936336 10.585117 11.754355 11.949675 12.491963 3.442274 3.442290 2.181188 2.181178 1.096031 7.846954 10.388228 5.937548 5.938194 7.995678 10.310864 12.349558 12.701247 13.584666 4.348506 4.348529 2.513015 2.513009 0.000000 1.5633215 0.1481529 0.1423777 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 7931 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -730.176276256702 -730.271588922407 -0.095312665705 -730.402820101607 -0.131231179199 -730.211549654594 0.191270447013 -730.411298402452 -0.199748747858 -730.432474985742 -0.021176583291 -730.432547028808 -0.000072043066 -730.432554697373 -0.000007668565 -730.432434008014 0.000120689359 -730.432433167767 0.000000840247 -730.432434492801 -0.000001325034 -730.432434511811 -0.000000019010 -730.432434542574 -0.000000030763 -730.432434544552 -0.000000001977 -730.432434544654 -0.000000000102 -730.432434544692 -0.000000000038 -730.432434545 16 7.278588119060e+02 -3.951769807497e+03 1.366932303838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49150053e-01 5.39416147e-01 -7.01616183e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012595004 -0.032989764 -0.000053395 0.010224773 -0.008962929 0.000074599 -0.006551988 0.014158179 -0.000135866 -0.011808415 -0.010510592 0.000068185 0.018881954 -0.007916807 0.000101256 0.016116004 0.007621422 0.000118731 0.022338932 0.012248422 -0.000299770 -0.025162918 0.036165392 -0.000068098 -0.020868142 0.005972132 0.000714287 -0.018863008 -0.016166704 -0.000104579 -0.023048990 0.001654576 -0.000147431 0.009972337 -0.024531124 0.000112151 -0.007962061 0.026334234 -0.000084549 0.003995200 -0.001212748 0.011985464 0.003601878 -0.000895166 -0.012062009 0.005273564 -0.002483811 0.011144989 0.005212141 -0.002280587 -0.011428548 0.011909088 -0.004636163 -0.000143300 0.002108457 -0.004059973 0.000018400 -0.003410067 0.004459145 -0.000026564 -0.004256794 0.005037864 0.005117097 -0.004603360 0.005105949 -0.004933436 0.006821172 0.000672481 0.000056812 0.004005607 -0.004538129 0.000035812 0.000544034 0.006241789 -0.000000774 -0.004033385 -0.005110278 -0.000022270 -0.006248745 0.001846138 -0.000047803 -0.004749101 0.001607291 0.004771541 -0.004854667 0.001744466 -0.004622610 0.003315591 -0.001245809 0.005644592 0.003157921 -0.001074048 -0.005688905 0.006347987 -0.002254846 -0.000094007 0.036165392 0.010087599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.448359121046 -730.448498411575 -0.000139290529 -730.448473122091 0.000025289484 -730.448526465907 -0.000053343816 -730.448505938111 0.000020527796 -730.448505469921 0.000000468190 -730.448506381737 -0.000000911816 -730.448506434725 -0.000000052987 -730.448506461189 -0.000000026464 -730.448506461654 -0.000000000465 -730.448506461686 -0.000000000032 -730.448506461708 -0.000000000022 -730.448506462 12 7.266223255527e+02 -3.911426770141e+03 1.347562814118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85930 0.94776 0.90701 0.96962 1.14116 1.31006 0.18504 0.34105 0.46534 1.17437 0.81385 0.75638 0.43985 0.92153 0.91404 0.76560 -0.10992 -0.27817 0.21104 1.17434 0.81388 0.75438 0.44128 0.92151 0.90823 0.78210 -0.09520 -0.29911 0.20940 1.17446 0.81401 0.77531 0.31420 0.77258 0.95054 0.80858 -0.06100 -0.09852 0.19906 1.17429 0.81400 0.74362 0.58645 0.91132 0.93250 0.79702 0.13323 0.23040 0.25513 1.17438 0.81397 0.74990 0.57361 0.92156 0.93382 0.75555 0.12461 0.13038 0.24855 1.17438 0.81408 0.74081 0.71096 0.81687 0.81095 0.97375 0.07841 0.11522 0.22232 1.17432 0.81411 0.74620 0.54271 0.93491 0.90641 0.79441 0.04283 0.11623 0.28376 1.17438 0.81393 0.75545 0.39850 0.87545 0.79383 0.91941 -0.11242 0.12906 -0.22291 1.17438 0.81403 0.75244 0.54802 0.92260 0.92756 0.76292 0.09099 0.16460 0.25438 1.17439 0.81403 0.75322 0.54515 0.91359 0.94010 0.75708 0.06860 0.18997 0.25372 1.17442 0.81415 0.75457 0.53132 0.92926 0.92136 0.75175 0.05068 0.06551 0.24895 1.17440 0.81416 0.75286 0.53155 0.93841 0.90763 0.76126 0.14837 -0.03112 0.25280 1.17441 0.81404 0.75496 0.55023 0.89475 0.78041 0.92969 0.10270 0.22245 0.16514 1.17441 0.81404 0.75495 0.55039 0.89489 0.78055 0.92939 0.10374 0.22311 0.16319 1.17442 0.81415 0.75602 0.51805 0.89085 0.77985 0.93238 0.05816 0.20957 0.09396 1.17442 0.81415 0.75603 0.51801 0.89066 0.77974 0.93268 0.05679 0.20881 0.09609 1.17443 0.81417 0.75692 0.53102 0.90816 0.77993 0.91011 0.16060 0.22748 -0.03192 0.51121 0.22913 0.51567 0.25127 0.51369 0.27627 0.51365 0.27607 0.51733 0.23085 0.51586 0.24625 0.51623 0.24726 0.51621 0.25802 0.51615 0.25777 0.51548 0.24988 0.51548 0.24986 0.51577 0.25604 0.51576 0.25605 0.51563 0.25409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258700 0.391436 0.389198 0.350783 -0.577972 -0.426330 -0.457746 -0.355878 0.475317 -0.411909 -0.409833 -0.241973 -0.250328 -0.388797 -0.388673 -0.227413 -0.227376 -0.230894 0.259660 0.233058 0.210044 0.210287 0.251827 0.237890 0.236515 0.225765 0.226079 0.234635 0.234664 0.228189 0.228186 0.230288 0.00000 4.90814182e-01 5.24377566e-01 1.23163005e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2475 1.3328 0.0031 1.8256 -89.3392 -97.4614 -104.3778 -1.6902 0.0053 0.1209 7.7203 -0.4020 -7.3183 -1.6902 0.0053 0.1209 5.9589 -1.4662 0.0966 -33.9764 -34.3709 -0.1979 43.8634 -2.4966 0.1397 -0.4872 -8080.9848 -702.2002 -350.0166 -210.2481 1.7115 52.8881 -1.5856 1.3696 -3.2337 -1584.7651 -1560.1436 -209.2962 0.6579 1.0769 -4.1257 0 -730.4485065 8.003E-9 4.937E-4 5.7398488,-0.2988645,-5.4409844,-1.2566548,0.0039647,0.0898826 C01 [X(C17H14O1)] 0.4908142 0.5243776 0.0012316 @ -0.000517946 -0.002103993 -0.000089744 -0.000187966 0.000539113 0.000009062 0.000538445 -0.000608232 -0.000005024 -0.001134795 0.000872647 0.000061007 -0.000193586 -0.000091587 -0.000015574 -0.000410710 0.000110441 0.000008174 0.002613511 0.002667310 0.000068809 0.000409752 -0.000334604 0.000003404 -0.000369985 0.000021528 0.000002307 0.000017227 0.000024155 -0.000000093 0.000027777 0.000065506 -0.000001428 -0.000005372 0.000004237 -0.000000585 0.000000020 0.000031995 0.000001584 -0.000010374 -0.000092710 -0.000017659 -0.000018519 -0.000100621 0.000028886 -0.000016366 0.000061555 -0.000056880 -0.000027260 0.000067575 0.000062339 -0.000057481 -0.000002465 -0.000002026 -0.000025396 0.000065616 0.000000913 -0.000044777 -0.000107314 -0.000004249 -0.000195411 -0.000522770 -0.000172281 -0.000203804 -0.000535879 0.000144232 -0.000340924 -0.000158585 -0.000029554 0.000029368 0.000088522 0.000003007 0.000067813 -0.000047870 -0.000002065 -0.000008678 0.000183870 0.000002091 0.000100072 -0.000143824 -0.000001475 0.000065804 -0.000001047 -0.000124878 0.000065826 -0.000003365 0.000124364 -0.000023267 0.000012881 -0.000107899 -0.000022861 0.000009673 0.000108856 -0.000120138 0.000028241 0.000002377 220.1812999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000123080 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15488.inp" -scrdir="/scratch/" chk=000123080-Freq.chk nprocshared=4 mem=7GB #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 000123080 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002678 0.000494 0.026223 0.007818 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.981974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.7931065669 208 488 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.706093 0.000000 4.259527 1.452942 0.000000 1.405234 2.457878 2.856083 0.000000 2.378338 1.427978 2.487338 1.400711 0.000000 3.758700 2.477553 1.431499 2.448750 2.834569 0.000000 1.479134 4.926293 5.162510 2.469242 3.731015 4.289653 0.000000 2.505759 2.854474 2.468064 1.435993 2.461008 1.396465 2.893665 0.000000 2.418519 6.121168 6.550096 3.734421 4.789732 5.774353 1.512164 4.383637 0.000000 4.883747 1.437454 2.485505 3.782622 2.506064 3.784226 6.215817 4.291580 7.289473 0.000000 5.692846 2.490702 1.434389 4.290189 3.791561 2.511177 6.573162 3.788652 7.978314 2.841695 0.000000 6.138271 2.463542 2.848810 4.921377 3.777424 4.279862 7.389750 5.129625 8.556597 1.395922 2.451485 0.000000 6.483822 2.859740 2.461457 5.130712 4.287506 3.781995 7.547609 4.929495 8.864559 2.456939 1.396329 1.433653 0.000000 3.266672 6.845097 7.331057 4.557466 5.507335 6.599431 2.542900 5.240833 1.417209 7.946627 8.746372 9.229878 9.591048 0.000000 3.265587 6.836503 7.323932 4.553048 5.499645 6.595092 2.543206 5.238451 1.417245 7.936304 8.738500 9.219276 9.581539 2.443566 0.000000 4.496950 8.078861 8.662313 5.850453 6.696877 7.978426 3.843195 6.614245 2.457559 9.096152 10.084634 10.421626 10.874018 1.412837 2.824619 0.000000 4.496153 8.071563 8.656273 5.847002 6.690536 7.974833 3.843396 6.612357 2.457568 9.087111 10.077796 10.412216 10.865615 2.824586 1.412851 2.448165 0.000000 5.002270 8.629470 9.256558 6.401017 7.218567 8.586387 4.352439 7.205266 2.840308 9.618345 10.690901 10.967687 11.460867 2.448695 2.448730 1.414725 1.414741 0.000000 2.561514 2.196446 3.486222 2.154585 1.095088 3.929427 4.037053 3.446858 4.793142 2.758646 4.682731 4.147789 4.945427 5.408006 5.399270 6.446178 6.438826 6.906551 0.000000 4.658196 3.470853 2.184151 3.443822 3.931427 1.096864 4.941387 2.159508 6.453031 4.665198 2.741516 4.922001 4.131272 7.275786 7.272714 8.671385 8.668809 9.292382 5.026244 0.000000 2.122470 5.111362 5.161064 2.752839 4.060737 4.161040 1.109922 2.828654 2.171194 6.447942 6.517820 7.537741 7.571488 2.694907 3.416522 4.085580 4.594603 4.862048 4.502782 4.681288 0.000000 2.122593 5.103987 5.153993 2.748326 4.054475 4.155637 1.109887 2.824974 2.171482 6.439971 6.510324 7.529350 7.563303 3.415940 2.696514 4.594428 4.086937 4.862659 4.496942 4.676883 1.802196 0.000000 2.784857 3.948648 3.454046 2.205529 3.453118 2.158318 2.572057 1.094177 4.069781 5.385697 4.667375 6.195669 5.897969 4.937481 4.939100 6.312815 6.314089 6.901466 4.349557 2.478217 2.320309 2.321193 0.000000 4.988211 2.189170 3.477165 4.130036 2.735457 4.662606 6.419532 4.931148 7.308806 1.096668 3.938362 2.167200 3.453863 7.895531 7.884487 8.931329 8.921540 9.404959 2.532051 5.620443 6.750131 6.742364 6.010466 0.000000 6.324959 3.480623 2.186475 4.928209 4.669904 2.741997 7.018270 4.133351 8.484854 3.938777 1.097084 3.450478 2.167975 9.269782 9.262924 10.643757 10.637777 11.268191 5.635787 2.514310 6.864148 6.857194 4.826034 5.035445 0.000000 7.044120 3.456797 3.944776 5.898380 4.665784 5.375887 8.354107 6.200816 9.452178 2.162950 3.438006 1.096027 2.191980 10.088333 10.076888 11.227206 11.216899 11.753534 4.854343 6.000791 8.534732 8.526108 7.274723 2.496973 4.348638 0.000000 7.566623 3.955301 3.456088 6.202240 5.383127 4.673783 8.596729 5.907683 9.936282 3.442570 2.166214 2.193526 1.095646 10.661731 10.652006 11.955016 11.946326 12.550737 6.023520 4.840861 8.585476 8.577172 6.825170 4.350469 2.502479 2.516166 0.000000 3.352518 6.632565 7.054793 4.452930 5.382760 6.327879 2.745362 5.043282 2.177608 7.734604 8.426825 8.965712 9.278357 1.096935 3.437097 2.178969 3.921504 3.442613 5.361207 6.971059 2.487653 3.743705 4.760377 7.736160 8.922352 9.830218 10.325372 0.000000 3.350653 6.616815 7.041642 4.444903 5.368793 6.319837 2.745860 5.038883 2.177643 7.715771 8.412311 8.946332 9.260899 3.437092 1.096932 3.921533 2.179001 3.442656 5.345567 6.965357 3.744993 2.490191 4.763349 7.716149 8.909693 9.809364 10.307536 4.342162 0.000000 5.311297 8.759041 9.359177 6.613338 7.401620 8.702630 4.719273 7.371615 3.448454 9.729679 10.760159 11.046614 11.521764 2.177762 3.920385 1.095769 3.441999 2.180565 7.116158 9.386126 4.786934 5.545973 7.079209 9.532319 11.322547 11.824228 12.593450 2.507936 5.017297 0.000000 5.310119 8.747112 9.349262 6.607932 7.391460 8.696783 4.719560 7.368608 3.448463 9.714702 10.748789 11.030878 11.507699 3.920354 2.177756 3.442004 1.095770 2.180589 7.104371 9.381894 5.546469 4.788685 7.081215 9.516070 11.312570 11.806882 12.578820 5.017269 2.507954 4.348834 0.000000 6.061575 9.647587 10.320747 7.464907 8.227484 9.676172 5.448469 8.297684 3.936337 10.585117 11.754355 11.949675 12.491963 3.442274 3.442290 2.181188 2.181178 1.096031 7.846953 10.388228 5.937548 5.938194 7.995677 10.310863 12.349558 12.701248 13.584665 4.348507 4.348530 2.513016 2.513009 0.000000 C17H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,6,8,5,7,9,3,2,4,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:32OC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s1;s4s6;s7;s2;s3;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s6;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5633215 0.1481529 0.1423777 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= 9316 NPrTT= 48006 LenC2= 7931 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -730.216670224866 -730.299188503142 -0.082518278276 -730.415271460342 -0.116082957200 -730.189400699969 0.225870760373 -730.423278026566 -0.233877326597 -730.448412971777 -0.025134945211 -730.448502222412 -0.000089250635 -730.448513422467 -0.000011200055 -730.448516806861 -0.000003384395 -730.448503019086 0.000013787775 -730.448503300352 -0.000000281266 -730.448503251505 0.000000048848 -730.448503438341 -0.000000186836 -730.448503441609 -0.000000003268 -730.448503442099 -0.000000000490 -730.448503442169 -0.000000000069 -730.448503442156 0.000000000013 -730.448503442 17 7.266223511089e+02 -3.911426802723e+03 1.347562841605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 7.03D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 1.78D+02 3.09D+00. 96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 7.66D-01 8.94D-02. 96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 2.22D-04 1.80D-03. 73 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 8.29D-08 2.91D-05. 12 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 6.98D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 1.47D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.686 1.449 156.055 0.281 -0.044 117.437 546.110 5.717 335.937 0.818 -0.017 221.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.700S 2017-08-27T10:27:43.000+02:00 -18.78840 -9.96297 -9.95996 -9.92117 -9.91536 -9.91278 -9.91217 -9.91212 -9.91180 -9.91177 -9.91167 -9.90997 -9.90948 -9.90348 -9.90327 -9.90176 -9.90113 -9.89766 -0.96423 -0.79133 -0.78296 -0.74268 -0.71085 -0.69607 -0.67980 -0.66621 -0.65329 -0.61911 -0.56692 -0.55233 -0.54780 -0.53673 -0.52775 -0.47929 -0.46828 -0.45965 -0.44797 -0.43180 -0.41482 -0.41257 -0.39777 -0.38460 -0.38443 -0.37712 -0.37479 -0.36645 -0.36253 -0.34721 -0.34062 -0.32748 -0.31328 -0.31135 -0.30240 -0.30142 -0.29405 -0.27666 -0.26484 -0.24478 -0.23123 -0.23046 -0.20885 -0.17918 -0.06717 -0.05063 -0.04305 -0.03230 -0.00683 0.05625 0.05772 0.08407 0.08654 0.10325 0.10909 0.11836 0.12224 0.12690 0.13372 0.13447 0.13536 0.14016 0.14707 0.14810 0.15627 0.15997 0.16965 0.18356 0.19507 0.20916 0.21505 0.22214 0.22950 0.23908 0.24428 0.25330 0.25675 0.26212 0.26771 0.27367 0.28885 0.28897 0.29667 0.30489 0.30665 0.31461 0.32682 0.32737 0.33921 0.34149 0.35237 0.35503 0.35981 0.36308 0.36758 0.36802 0.37195 0.37748 0.38235 0.38491 0.39090 0.39774 0.40320 0.40461 0.40963 0.41426 0.42335 0.42396 0.42813 0.43347 0.43519 0.44600 0.45161 0.45769 0.47274 0.47940 0.48993 0.49901 0.51334 0.54208 0.55728 0.56872 0.58166 0.60106 0.60532 0.61820 0.61847 0.62573 0.64183 0.65913 0.66409 0.70342 0.71642 0.72647 0.72810 0.76390 0.78129 0.80244 0.84303 0.84720 0.85839 0.88899 0.89864 0.91035 0.91931 0.93232 0.95797 0.96809 0.97108 0.99438 1.01075 1.02643 1.03523 1.06032 1.06840 1.09389 1.09452 1.14388 1.15915 1.15974 1.18441 1.22200 1.25383 1.26681 1.29162 1.29735 1.33356 1.37371 1.43955 1.46522 1.49744 1.80509 22.25794 22.32724 22.46608 22.51581 22.54741 22.55299 22.57091 22.58458 22.60178 22.65812 22.66183 22.68283 22.69456 22.74562 22.76582 22.77423 22.79146 41.56810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258705 0.391428 0.389187 0.350784 -0.577965 -0.426321 -0.457731 -0.355884 0.475303 -0.411902 -0.409823 -0.241973 -0.250333 -0.388775 -0.388675 -0.227419 -0.227372 -0.230900 0.259657 0.233056 0.210043 0.210281 0.251829 0.237888 0.236512 0.225764 0.226080 0.234629 0.234669 0.228194 0.228182 0.230290 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 C C C C C C C C C C C C C C C C C -0.258705 0.391428 0.389187 0.350784 -0.318308 -0.193264 -0.037406 -0.104055 0.475303 -0.174013 -0.173310 -0.016209 -0.024253 -0.154146 -0.154007 0.000775 0.000810 -0.000610 0.00000 -4.86330744e-01 5.28492392e-01 5.97567409e-03 3.10686346e+02 1.44902536e+00 1.56055425e+02 2.80586252e-01 -4.41954934e-02 1.17436849e+02 -9.2335 -7.6983 -0.0010 -0.0007 -0.0006 8.1537 15.2390 29.1811 51.0367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7809 28.3380 50.9696 67.0954 129.7953 143.2370 187.0720 214.8454 291.8655 304.6744 342.1652 400.9867 402.9680 405.3622 475.7491 490.2958 503.8280 521.3589 531.3945 594.9172 617.7100 622.4117 647.1918 698.5426 713.2525 754.8393 756.3993 765.3875 776.6437 812.7765 836.9032 853.1668 861.7021 864.7494 901.2706 923.9196 938.9711 945.3948 966.7039 974.9727 976.4665 980.3990 988.2833 990.7429 997.7193 1020.7274 1026.7184 1090.2793 1120.8434 1161.0985 1165.0745 1172.7896 1173.2663 1187.5386 1194.4975 1226.3478 1240.4787 1256.0212 1271.8859 1325.9249 1350.2036 1361.4782 1386.7789 1409.8537 1419.2346 1438.7533 1440.9770 1461.7894 1481.4173 1487.2100 1513.2812 1575.7481 1597.2200 1604.2322 1617.2362 1642.8086 2949.3105 3007.1777 3116.5746 3120.7502 3122.2802 3122.9545 3123.8830 3134.7387 3139.9251 3147.8725 3150.4266 3158.1793 3159.4772 3163.6189 3.7416 5.5910 5.2076 3.7634 5.6568 5.6275 3.7167 5.3066 4.5434 4.7525 2.4195 4.7409 2.8017 3.1788 2.4666 6.3321 4.0506 5.4301 3.4775 5.7444 6.3458 6.2140 2.7704 2.6948 2.3281 4.3886 1.3189 2.4097 2.3887 1.4401 3.7656 1.2473 1.4517 4.6118 1.7284 1.9247 3.1592 1.3574 1.4207 4.5122 1.3930 1.5588 1.3359 5.7124 1.3508 2.2651 2.1805 1.5018 1.8016 1.3223 1.4878 1.1146 1.0542 1.1187 1.0887 2.4348 2.3047 1.9326 1.7401 1.2707 1.5504 1.6162 8.4429 4.6811 3.5148 3.7299 2.1857 2.3742 1.1740 2.2409 3.5424 7.5192 6.1244 5.6504 6.2106 6.9471 1.0556 1.1071 1.0857 1.0852 1.0888 1.0883 1.0881 1.0921 1.0951 1.0964 1.0919 1.0965 1.0988 1.1017 0.0002 0.0026 0.0080 0.0100 0.0561 0.0680 0.0766 0.1443 0.2280 0.2599 0.1669 0.4491 0.2680 0.3077 0.3289 0.8968 0.6058 0.8696 0.5786 1.1979 1.4266 1.4183 0.6837 0.7748 0.6978 1.4733 0.4446 0.8317 0.8489 0.5605 1.5539 0.5349 0.6351 2.0319 0.8272 0.9680 1.6411 0.7148 0.7823 2.5271 0.7826 0.8828 0.7688 3.3036 0.7922 1.3904 1.3543 1.0518 1.3335 1.0503 1.1899 0.9032 0.8550 0.9295 0.9152 2.1574 2.0895 1.7963 1.6586 1.3162 1.6653 1.7651 9.5666 5.4821 4.1712 4.5490 2.6739 2.9891 1.5180 2.9202 4.7795 11.0001 9.2054 8.5678 9.5704 11.0465 5.4098 5.8986 6.2135 6.2269 6.2537 6.2538 6.2563 6.3227 6.3611 6.4008 6.3849 6.4434 6.4622 6.4964 0.0075 0.7116 0.1975 1.8863 0.3885 0.8697 1.2629 0.3356 1.9147 1.2443 0.4543 0.6967 0.0062 0.0278 24.8084 0.4143 9.9004 4.4423 0.0867 6.2930 0.1241 8.1779 0.3042 28.9822 46.9627 13.1324 39.6759 42.5590 3.3253 53.0719 25.8146 0.1106 35.3132 1.0174 20.0118 20.2209 1.8116 0.0017 10.4001 151.9899 0.0373 1.3747 0.0830 0.4116 0.2330 2.8458 5.2226 7.0408 57.8071 132.4127 81.0309 8.0194 0.0028 0.2202 1.1074 12.3042 64.7809 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