Gaussian 09 GINC-KIMIK2100 CBGUSER 000148897 EM64L-G09RevD.01 22-Jul-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 260.15749999999986 0 1 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4978.inp" -scrdir="/scratch/" chk=000148897.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 000148897 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 3 3 4 5 6 6 6 7 7 7 8 9 9 11 12 12 13 13 14 14 14 15 16 16 17 17 17 20 20 20 8 15 10 18 19 20 18 19 10 11 12 8 10 14 9 11 13 21 16 17 15 22 23 24 25 19 18 26 27 28 29 30 31 32 1.3627 1.3585 1.4139 1.3854 1.3829 1.4323 1.2258 1.2505 1.3985 1.4083 1.4713 1.3904 1.4003 1.4902 1.3897 1.4102 1.4201 1.0859 1.3404 1.5012 1.3756 1.0814 1.0947 1.0948 1.095 1.4231 1.4716 1.0858 1.0953 1.0953 1.0959 1.0931 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 8 10 19 10 10 11 8 8 10 1 1 7 8 8 11 2 2 6 6 6 9 6 6 16 9 9 15 7 7 7 23 23 24 1 1 13 12 12 18 12 12 12 27 27 28 2 2 4 3 3 5 3 3 3 30 30 31 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 15 18 20 11 12 12 10 14 14 7 9 9 11 13 13 6 7 7 9 21 21 16 17 17 15 22 22 23 24 25 24 25 25 13 19 19 18 26 26 27 28 29 28 29 29 4 16 16 5 15 15 30 31 32 31 32 32 106.8614 121.8877 117.5026 118.4688 118.5329 122.9984 115.4795 122.6363 121.8841 125.6769 110.2758 124.0473 118.6897 105.766 135.5442 120.7584 115.6046 123.6371 119.6776 121.5821 118.7403 119.1593 119.9226 120.9182 106.3716 127.0147 126.6136 111.9211 110.3432 110.3394 107.5707 107.5621 108.9943 110.7251 117.9264 131.3484 123.0876 120.9386 115.9738 110.8115 110.8194 111.9166 108.9532 107.0892 107.0861 122.1171 116.5742 121.3087 121.051 112.4064 126.5426 108.1413 110.111 110.1147 108.8338 108.8398 110.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 18 18 10 10 20 20 19 19 19 11 11 12 12 10 10 12 12 10 10 11 11 10 10 14 14 8 8 14 14 8 8 8 10 10 10 1 1 7 7 8 8 13 13 8 8 11 11 6 6 17 17 6 6 6 16 16 16 9 9 22 22 1 1 13 13 12 12 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 15 15 10 10 18 18 19 19 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 7 9 13 19 6 7 4 16 5 15 30 31 32 2 7 2 7 9 21 9 21 16 17 16 17 1 9 1 9 2 6 2 6 23 24 25 23 24 25 11 13 11 13 6 21 6 21 15 22 15 22 18 26 18 26 27 28 29 27 28 29 1 19 1 19 3 5 3 5 2 4 2 4 -179.9818 -0.0068 0.0137 179.9914 -0.0633 179.9188 -179.9588 0.0735 0.0021 -179.9555 179.9985 -61.2023 61.1899 179.9714 -0.0092 -0.0016 -179.9822 -0.0096 -179.9789 179.9621 -0.0072 0.0521 -179.9635 -179.9196 0.0647 179.9732 0.0016 -0.0039 -179.9756 -179.9684 0.0132 0.009 179.9905 -0.0598 119.6933 -119.7995 179.9645 -60.2824 60.2249 -179.995 -0.0022 -0.0196 179.9733 0.0232 179.9934 -179.9669 0.0033 0.0102 -179.9968 -179.9988 -0.0058 -0.041 179.9862 179.9748 0.002 60.5222 -60.5602 179.9803 -119.4937 119.4239 -0.0356 -0.015 -179.9888 179.992 0.0182 179.9792 0.0243 -0.0486 179.9965 -0.0209 -179.9889 179.9532 -0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 10440 NPrTT= 54412 LenC2= 8890 LenP2D= 28979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00750 0.00896 0.01265 0.01359 0.01438 0.01539 0.01597 0.01710 0.01783 0.01784 0.01918 0.01962 0.01967 0.01984 0.02033 0.02039 0.02077 0.02127 0.02169 0.02178 0.02289 0.02309 0.05686 0.07182 0.07190 0.07282 0.07346 0.10035 0.10298 0.10750 0.14788 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16023 0.16028 0.16108 0.16203 0.16751 0.22200 0.23523 0.23783 0.24136 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25039 0.25170 0.25691 0.26251 0.29431 0.32359 0.32566 0.33652 0.34164 0.34206 0.34227 0.34253 0.34322 0.34336 0.34366 0.34500 0.34612 0.35240 0.35327 0.35632 0.35862 0.37319 0.39170 0.41185 0.41617 0.42131 0.42758 0.43940 0.44933 0.45204 0.46458 0.46987 0.48865 0.51098 0.51981 0.56924 0.82613 0.89667 RFO step: Lambda=-1.04920321D-06. 1 2 0.00053437 0.00000026 0.00000036 0.00000029 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 A56 A57 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 2.65447 2.69231 2.64494 2.75122 2.65311 2.80248 2.35267 2.36595 2.72464 2.67974 2.76872 2.64938 2.68056 2.85266 2.70962 2.66306 2.73475 2.06551 2.60858 2.85878 2.61817 2.05471 2.08020 2.08697 2.08696 2.77817 2.75555 2.06607 2.09028 2.09029 2.08163 2.07620 2.08411 2.08411 1.84088 2.12789 2.00478 2.08149 2.05933 2.14237 1.98526 2.15774 2.14019 2.17504 1.92234 2.18581 2.07653 1.85119 2.35546 2.11615 2.00450 2.16254 2.07475 2.10036 2.10808 2.08680 2.09410 2.10229 1.86915 2.23547 2.17856 1.93390 1.93314 1.93315 1.90232 1.90236 1.85703 1.94122 2.02736 2.31461 2.16245 2.11482 2.00592 1.94004 1.94006 1.93843 1.87078 1.88594 1.88595 2.04132 2.01376 2.22810 2.16289 1.91135 2.20894 1.82738 1.92406 1.92408 1.94064 1.94064 1.90618 3.14159 0.00001 0.00001 -3.14159 -0.00020 3.14133 3.14070 0.00052 -0.00055 -3.14101 3.14154 -1.05296 1.05285 3.14154 0.00002 -0.00014 3.14152 -0.00004 3.14157 -3.14154 0.00008 0.00014 -3.14140 -3.14155 0.00009 -3.14159 -0.00001 0.00003 -3.14158 -3.14152 0.00001 0.00004 3.14157 -0.00048 2.11295 -2.11397 3.14114 -1.02861 1.02765 3.14157 -0.00002 -0.00001 3.14159 0.00004 -3.14157 -3.14156 0.00001 0.00002 -3.14158 -3.14156 0.00002 0.00022 -3.14141 -3.14143 0.00013 1.04118 -1.04117 3.14159 -2.10036 2.10047 0.00005 -0.00002 3.14158 3.14158 0.00000 3.14098 0.00055 -0.00063 -3.14105 -0.00054 -3.14054 3.14109 0.00109 -0.00007 -0.00018 0.00005 0.00006 -0.00010 -0.00034 0.00021 0.00021 0.00022 -0.00001 0.00007 0.00009 0.00002 0.00007 0.00031 0.00003 0.00003 0.00002 0.00011 0.00003 0.00018 0.00002 0.00003 0.00003 0.00003 0.00011 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00008 0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00006 0.00001 0.00002 -0.00003 0.00005 -0.00007 0.00002 -0.00002 -0.00006 0.00008 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00011 0.00005 -0.00017 0.00002 0.00006 -0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00008 0.00002 0.00006 0.00009 -0.00006 -0.00003 -0.00003 0.00007 0.00007 -0.00001 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00005 0.00003 -0.00005 -0.00017 -0.00039 0.00030 -0.00091 -0.00014 -0.00046 0.00011 0.00015 0.00000 -0.00007 0.00025 0.00010 -0.00009 0.00004 0.00011 0.00012 0.00005 0.00001 -0.00005 -0.00003 0.00020 -0.00001 0.00007 0.00001 0.00001 -0.00002 0.00035 0.00002 0.00002 0.00001 0.00006 0.00008 0.00006 0.00006 0.00016 0.00005 0.00018 -0.00004 0.00004 0.00000 -0.00007 -0.00001 0.00008 0.00010 -0.00004 -0.00006 0.00004 -0.00004 -0.00001 -0.00008 -0.00008 0.00016 -0.00004 0.00008 -0.00005 -0.00014 -0.00009 0.00022 -0.00010 -0.00003 0.00012 -0.00004 0.00004 0.00004 -0.00005 -0.00005 0.00007 0.00002 0.00025 -0.00027 -0.00008 0.00022 -0.00015 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00027 0.00020 -0.00047 -0.00001 0.00009 -0.00008 0.00015 0.00019 0.00017 -0.00018 -0.00017 -0.00014 -0.00003 -0.00002 0.00007 0.00003 0.00011 0.00013 0.00042 -0.00027 0.00056 -0.00059 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00006 -0.00009 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00006 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00012 -0.00009 -0.00009 -0.00006 0.00004 -0.00004 0.00000 0.00001 -0.00007 -0.00002 -0.00009 -0.00004 -0.00003 0.00002 0.00064 -0.00055 0.00060 -0.00060 0.00028 -0.00050 0.00025 -0.00053 -0.00016 -0.00020 -0.00018 0.00097 -0.00011 -0.00057 0.00001 0.00014 0.00038 -0.00001 0.00000 0.00008 0.00009 0.00014 0.00051 -0.00002 0.00002 0.00002 0.00016 0.00011 0.00017 0.00004 0.00001 0.00004 0.00004 0.00013 -0.00022 0.00005 0.00005 0.00005 0.00000 -0.00002 0.00014 0.00014 -0.00014 -0.00004 -0.00011 0.00005 -0.00004 0.00000 -0.00010 0.00002 0.00008 -0.00006 0.00011 -0.00006 0.00013 -0.00012 -0.00002 0.00004 -0.00012 0.00009 -0.00011 0.00004 0.00007 0.00006 -0.00003 -0.00003 -0.00017 0.00008 0.00009 -0.00006 0.00001 0.00001 0.00012 0.00012 -0.00020 0.00032 0.00010 -0.00042 0.00015 0.00013 -0.00028 0.00003 0.00001 -0.00001 -0.00015 0.00006 0.00006 -0.00045 -0.00016 0.00061 0.00024 -0.00019 -0.00005 -0.00020 0.00027 0.00029 0.00003 0.00002 -0.00038 0.00010 0.00005 -0.00019 -0.00010 0.00032 0.00041 0.00115 -0.00076 -0.00049 0.00052 0.00001 0.00006 -0.00005 0.00005 -0.00004 0.00018 0.00008 0.00008 0.00002 -0.00005 -0.00011 -0.00019 -0.00026 -0.00006 -0.00013 -0.00002 0.00003 -0.00004 0.00001 -0.00010 -0.00001 -0.00008 0.00001 0.00004 0.00016 -0.00008 0.00001 0.00013 -0.00010 0.00005 0.00009 0.00001 0.00005 -0.00006 -0.00001 -0.00012 -0.00006 -0.00021 -0.00003 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0.00043 0.00054 0.00157 -0.00103 0.00007 -0.00008 0.00000 0.00003 -0.00002 0.00007 -0.00005 0.00024 0.00013 0.00009 0.00005 -0.00010 -0.00014 -0.00025 -0.00035 -0.00007 -0.00017 -0.00001 0.00003 -0.00004 0.00001 -0.00012 -0.00001 -0.00009 0.00001 0.00004 0.00009 -0.00001 0.00001 0.00006 -0.00004 0.00005 0.00007 0.00001 0.00003 -0.00007 -0.00003 -0.00010 -0.00005 -0.00014 -0.00002 -0.00011 0.00000 -0.00042 -0.00033 -0.00032 -0.00023 -0.00003 0.00005 0.00003 -0.00013 -0.00005 -0.00007 0.00016 0.00010 0.00005 -0.00002 0.00005 -0.00010 0.00012 -0.00003 0.00104 -0.00189 0.00095 -0.00198 2.65414 2.69171 2.64506 2.75128 2.65285 2.80145 2.35280 2.36624 2.72501 2.67967 2.76897 2.64956 2.68057 2.85284 2.71023 2.66315 2.73482 2.06554 2.60869 2.85887 2.61854 2.05475 2.08028 2.08702 2.08701 2.77828 2.75568 2.06614 2.09035 2.09035 2.08168 2.07627 2.08431 2.08431 1.84089 2.12790 2.00484 2.08149 2.05933 2.14236 1.98508 2.15775 2.14036 2.17509 1.92241 2.18569 2.07671 1.85104 2.35544 2.11610 2.00430 2.16279 2.07461 2.10047 2.10810 2.08672 2.09398 2.10248 1.86888 2.23553 2.17878 1.93381 1.93319 1.93320 1.90238 1.90242 1.85690 1.94156 2.02771 2.31392 2.16252 2.11518 2.00549 1.94007 1.94006 1.93838 1.87070 1.88600 1.88599 2.04114 2.01380 2.22825 2.16312 1.91125 2.20881 1.82734 1.92452 1.92454 1.94049 1.94048 1.90566 -3.14153 0.00004 -0.00011 3.14153 0.00023 -3.14132 -3.14091 -0.00051 -0.00048 -3.14109 3.14155 -1.05293 1.05283 -3.14158 -0.00003 0.00010 -3.14154 0.00005 -3.14157 3.14155 -0.00006 -0.00011 3.14143 3.14157 -0.00008 3.14158 0.00002 -0.00001 -3.14157 3.14154 -0.00001 -0.00005 3.14158 -0.00044 2.11304 -2.11398 3.14115 -1.02855 1.02761 -3.14157 0.00005 -0.00001 -3.14157 -0.00003 3.14159 3.14153 -0.00004 -0.00012 3.14158 3.14151 0.00002 -0.00021 3.14145 3.14143 -0.00010 1.04115 -1.04112 -3.14157 -2.10049 2.10043 -0.00002 0.00014 -3.14151 -3.14155 -0.00001 3.14103 0.00045 -0.00050 -3.14108 0.00051 3.14076 -3.14114 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000063 0.002855 0.000534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.561327e-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 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 11 12 12 13 13 14 14 14 15 16 16 17 17 17 20 20 20 8 15 10 18 19 20 18 19 10 11 12 8 10 14 9 11 13 21 16 17 15 22 23 24 25 19 18 26 27 28 29 30 31 32 1.4047 1.4247 1.3996 1.4559 1.404 1.483 1.245 1.252 1.4418 1.4181 1.4651 1.402 1.4185 1.5096 1.4339 1.4092 1.4472 1.093 1.3804 1.5128 1.3855 1.0873 1.1008 1.1044 1.1044 1.4701 1.4582 1.0933 1.1061 1.1061 1.1015 1.0987 1.1029 1.1029 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A56 A57 8 10 19 10 10 11 8 8 10 1 1 7 8 8 11 2 2 6 6 6 9 6 6 16 9 9 15 7 7 7 23 23 24 1 1 13 12 12 18 12 12 12 27 27 28 2 2 4 3 3 5 3 3 3 30 30 31 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 15 18 20 11 12 12 10 14 14 7 9 9 11 13 13 6 7 7 9 21 21 16 17 17 15 22 22 23 24 25 24 25 25 13 19 19 18 26 26 27 28 29 28 29 29 4 16 16 5 15 15 30 31 32 31 32 32 105.4747 121.919 114.8655 119.2603 117.9911 122.7486 113.7468 123.6293 122.6239 124.6207 110.1418 125.2375 118.9766 106.0653 134.9581 121.2462 114.8496 123.9042 118.8746 120.3416 120.7839 119.5648 119.9829 120.4523 107.0943 128.0833 124.8225 110.8045 110.761 110.7613 108.9947 108.9972 106.3997 111.2239 116.159 132.6172 123.899 121.1703 114.9307 111.156 111.1571 111.0637 107.1877 108.0564 108.0568 116.9591 115.3799 127.661 123.9247 109.5125 126.5627 104.7014 110.2407 110.2417 111.1903 111.1902 109.2161 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 8 8 18 18 10 10 20 20 19 19 19 11 11 12 12 10 10 12 12 10 10 11 11 10 10 14 14 8 8 14 14 8 8 8 10 10 10 1 1 7 7 8 8 13 13 8 8 11 11 6 6 17 17 6 6 6 16 16 16 9 9 22 22 1 1 13 13 12 12 26 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 15 15 10 10 18 18 19 19 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 7 9 13 19 6 7 4 16 5 15 30 31 32 2 7 2 7 9 21 9 21 16 17 16 17 1 9 1 9 2 6 2 6 23 24 25 23 24 25 11 13 11 13 6 21 6 21 15 22 15 22 18 26 18 26 27 28 29 27 28 29 1 19 1 19 3 5 3 5 2 4 2 -180.0003 0.0004 0.0005 180.0001 -0.0117 -180.0153 -180.0509 0.0299 -0.0314 -179.9668 179.9971 -60.3303 60.3241 -180.0028 0.0011 -0.0082 -180.0043 -0.0025 -180.0014 180.0033 0.0043 0.008 180.0108 180.0024 0.0052 180.0002 -0.0006 0.0017 -179.999 180.0041 0.0004 0.0025 179.9989 -0.0276 121.0632 -121.1218 179.9741 -58.9351 58.8799 -180.0014 -0.0011 -0.0007 -180.0004 0.0023 180.0012 180.0018 0.0007 0.0014 180.0006 180.0018 0.0011 0.0123 180.0104 180.0095 0.0076 59.6553 -59.6545 -180.0002 -120.3419 120.3483 0.0026 -0.0012 -180.0006 -180.0005 0.0001 179.9647 0.0314 -0.0359 -179.9692 -0.0307 180.0603 -180.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825815 0.000000 3.582553 8.128344 0.000000 7.111558 2.286478 10.357900 0.000000 2.810764 7.610633 2.293515 9.896201 0.000000 4.127657 2.444941 6.668337 4.086929 6.830249 0.000000 2.449464 2.381482 5.866666 4.667810 5.229602 2.467090 0.000000 1.362653 3.634766 4.506989 5.896203 4.141792 2.774640 1.390374 0.000000 2.258465 4.186387 4.231613 6.276284 4.594449 2.436900 2.455224 1.389728 0.000000 3.659510 1.413931 6.785513 3.572576 6.469972 1.398546 1.400334 2.359920 2.773149 0.000000 3.573930 3.717229 5.488630 5.494131 6.004412 1.408262 2.846436 2.408681 1.410217 2.411803 0.000000 5.598962 2.825529 8.003637 3.574670 8.290241 1.471344 3.784390 4.244457 3.808297 2.467103 2.530807 0.000000 2.249527 5.561565 2.869578 7.689319 3.689880 3.828997 3.587018 2.240620 1.420067 4.156887 2.619958 5.135483 0.000000 2.992426 2.798520 6.573653 4.876641 5.416292 3.831187 1.490200 2.527577 3.824176 2.527077 4.336623 4.988875 4.744705 0.000000 1.358511 5.818844 2.331992 8.070568 2.389203 4.590897 3.534845 2.185468 2.238297 4.508746 3.639389 6.016851 1.375569 4.314679 0.000000 6.354172 2.430889 9.093309 2.354398 9.136116 2.425572 4.191241 4.998648 4.861704 2.793081 3.726975 1.340405 6.252216 5.088843 6.978900 0.000000 6.486881 4.326765 8.331164 4.827770 8.993990 2.573373 5.038857 5.198906 4.399645 3.839514 2.989580 1.501241 5.513427 6.358059 6.624790 2.473514 0.000000 6.076947 1.385437 9.211885 1.225848 8.884131 2.861152 3.676594 4.804727 5.081516 2.447090 4.268288 2.473059 6.499474 4.178733 6.952923 1.471607 3.853948 0.000000 2.383651 7.143876 1.382929 9.416750 1.250491 6.014027 4.797897 3.524045 3.644962 5.879448 5.030413 7.437546 2.550307 5.325348 1.423138 8.398349 8.001194 8.326373 0.000000 4.785063 9.476139 1.432283 11.726689 2.696707 8.093913 7.166633 5.841596 5.657162 8.159678 6.920673 9.435624 4.301856 7.729472 3.657807 10.517612 9.748292 10.597811 2.406928 0.000000 4.412609 4.619867 5.693316 6.160392 6.581169 2.182705 3.932017 3.387016 2.154206 3.410382 1.085911 2.795414 2.946303 5.422213 4.194377 4.121521 2.663941 4.950585 5.490913 7.100031 0.000000 3.290870 6.422398 2.755752 8.453296 4.207863 4.439940 4.599809 3.292396 2.243844 5.008570 3.080171 5.585374 1.081354 5.811872 2.199051 6.807122 5.683136 7.239171 2.967455 4.117410 3.019251 0.000000 2.573402 3.881837 6.032477 5.967878 4.589966 4.619932 2.153419 2.653278 4.042482 3.438369 4.855909 5.896146 4.660796 1.094733 3.928503 6.116687 7.189785 5.265536 4.703244 7.064998 5.916836 5.740918 0.000000 3.735421 2.779428 7.263075 4.615348 6.076745 4.169416 2.133929 3.237765 4.450873 2.841119 4.825934 5.173202 5.418900 1.094810 5.028345 5.105457 6.584560 4.066498 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85934 0.95268 0.87271 1.01682 1.21280 1.24302 0.14563 0.31193 0.43245 1.13229 0.85934 0.94795 0.88327 0.99123 1.22681 1.23747 0.11001 0.37276 0.45469 1.13228 0.85942 0.94415 0.87079 1.01662 1.17007 1.26956 0.17678 0.34594 0.47166 1.13250 0.85916 0.97697 0.84802 1.11193 1.26471 1.01278 0.25569 0.36766 0.36300 1.13253 0.85914 0.97725 0.85972 1.26222 1.10044 1.01143 0.39188 0.25726 0.37516 1.17423 0.81380 0.74768 0.44331 0.92763 0.91203 0.81637 -0.08777 -0.27991 0.22839 1.17425 0.81384 0.74928 0.37721 0.90807 0.93192 0.79642 -0.12788 -0.08142 0.21307 1.17426 0.81365 0.76882 0.34006 0.81597 0.93738 0.85328 0.03878 0.11420 0.19555 1.17421 0.81383 0.75308 0.37651 0.94008 0.91922 0.81704 -0.15250 -0.20526 0.22707 1.17434 0.81367 0.76361 0.39076 0.80737 0.91260 0.84558 -0.02531 0.04976 0.19765 1.17429 0.81390 0.74143 0.63134 0.91057 0.95210 0.77540 0.18879 0.20232 0.24693 1.17442 0.81381 0.76365 0.33902 0.92843 0.92638 0.72653 -0.14774 -0.11164 0.20450 1.17427 0.81398 0.74674 0.56780 0.90948 0.96109 0.78492 0.08213 0.20630 0.22712 1.17411 0.81430 0.72358 0.71309 0.96362 0.85818 0.94331 0.23016 0.13869 0.22683 1.17426 0.81389 0.77440 0.29800 0.89114 0.83117 0.88405 -0.07335 -0.02883 0.21384 1.17431 0.81396 0.75050 0.57500 0.96616 0.89339 0.79283 0.16026 0.14641 0.24315 1.17414 0.81427 0.72384 0.72896 0.94831 0.87400 0.93476 0.25680 0.14673 0.20989 1.17449 0.81391 0.80007 0.21773 0.81114 0.91735 0.76737 0.06662 0.16096 0.15891 1.17447 0.81379 0.79573 0.22879 0.90893 0.82234 0.77057 0.08429 0.09505 0.17023 1.17429 0.81434 0.75230 0.65296 0.68630 0.98849 0.98841 0.04952 0.19647 0.20166 0.51860 0.21187 0.51063 0.19307 0.51081 0.23336 0.50885 0.23853 0.50877 0.23868 0.51331 0.22164 0.51057 0.24606 0.51056 0.24611 0.51234 0.24192 0.51562 0.24856 0.51384 0.24329 0.51384 0.24329 2.7965 -6.4578 0.0020 7.0373 -124.7635 -110.9130 -114.2325 5.3675 -0.0152 0.0071 -8.1272 5.7233 2.4039 5.3675 -0.0152 0.0071 241.8331 -18.7373 -0.0045 -19.2552 -158.4357 0.0797 1.1602 9.7846 0.0094 -0.0220 -7500.5661 -1476.1025 -132.0269 62.7222 -0.5245 7.9863 0.0291 0.0137 -0.0329 -1680.6115 -1297.8716 -278.4523 0.1969 -0.0405 -10.3160 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 0 260.15749999999986 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852953 0.000000 3.655332 8.196434 0.000000 7.157924 2.304999 10.454459 0.000000 2.857160 7.690526 2.345351 9.992259 0.000000 4.181595 2.476165 6.718755 4.158922 6.911546 0.000000 2.485249 2.374822 5.959741 4.677617 5.315705 2.524404 0.000000 1.404685 3.623658 4.589819 5.911472 4.224424 2.788668 1.401992 0.000000 2.327278 4.202718 4.284681 6.327265 4.675073 2.434505 2.518189 1.433867 0.000000 3.701864 1.399640 6.863447 3.591486 6.557702 1.441816 1.418493 2.362075 2.803397 0.000000 3.643080 3.756080 5.530242 5.575089 6.083593 1.418059 2.926788 2.449430 1.409228 2.467472 0.000000 5.646542 2.857126 8.045309 3.670854 8.365195 1.465143 3.825786 4.251313 3.800171 2.491663 2.530883 0.000000 2.319156 5.602265 2.893178 7.765337 3.748268 3.853158 3.662897 2.301899 1.447169 4.210740 2.638607 5.153017 0.000000 3.037751 2.820516 6.692712 4.878959 5.519917 3.913080 1.509565 2.566819 3.910444 2.569001 4.436351 5.056136 4.843336 0.000000 1.424709 5.872705 2.347609 8.150733 2.433473 4.633203 3.612212 2.251858 2.278719 4.571611 3.675959 6.051948 1.385474 4.418665 0.000000 6.425650 2.462870 9.177345 2.427886 9.245852 2.459265 4.239525 5.028043 4.892670 2.823869 3.770365 1.380403 6.310473 5.156315 7.053334 0.000000 6.551126 4.369930 8.369980 4.939883 9.074167 2.578865 5.100650 5.225883 4.399421 3.882270 2.990575 1.512804 5.533339 6.442391 6.661976 2.512142 0.000000 6.172261 1.455883 9.331071 1.244981 9.028219 2.917290 3.743401 4.857515 5.141285 2.496666 4.334809 2.505408 6.586560 4.269036 7.062114 1.458176 3.884109 0.000000 2.457220 7.235009 1.403963 9.531989 1.252007 6.103204 4.903585 3.624580 3.735242 5.981280 5.116402 7.520435 2.615178 5.446994 1.470146 8.518268 8.087912 8.477897 0.000000 4.884863 9.587197 1.483006 11.865166 2.743492 8.193566 7.296510 5.964146 5.759123 8.281250 7.013180 9.527692 4.376116 7.878277 3.715242 10.650619 9.839066 10.763992 2.433395 0.000000 4.508226 4.653630 5.757879 6.236639 6.685135 2.184383 4.019808 3.450219 2.181121 3.464155 1.093021 2.777847 2.992400 5.529370 4.253393 4.146488 2.636721 4.995583 5.602146 7.217216 0.000000 3.360434 6.481446 2.747234 8.555008 4.247204 4.483185 4.689900 3.363447 2.284216 5.081953 3.116779 5.624434 1.087307 5.919781 2.195958 6.886963 5.724043 7.341662 3.007757 4.163566 3.087423 0.000000 2.594740 3.904408 6.139686 5.977310 4.680248 4.685568 2.161238 2.680563 4.114170 3.471117 4.936950 5.951082 4.742491 1.100793 4.017795 6.180777 7.260440 5.357985 4.806019 7.198488 6.010716 5.827460 0.000000 3.803198 2.799178 7.406825 4.596881 6.206436 4.258341 2.163408 3.292725 4.550835 2.885625 4.936422 5.244688 5.536486 1.104378 5.154382 5.167796 6.673644 4.146814 6.166807 8.578723 6.009385 6.594153 1.795206 0.000000 3.803767 2.798494 7.407287 4.595799 6.207022 4.258108 2.163408 3.293045 4.551083 2.885275 4.936432 5.244254 5.536918 1.104374 5.154955 5.167185 6.673232 4.146228 6.167487 8.579091 6.009392 6.594582 1.795230 1.768613 0.000000 7.508834 3.433435 10.167732 2.679707 10.318317 3.465269 5.330088 6.108073 5.891986 3.916049 4.682472 2.159433 7.282782 6.198738 8.093034 1.093317 2.737938 2.160009 9.561758 11.647043 4.886890 7.783683 7.241480 6.152348 6.151629 0.000000 6.526868 4.879611 8.060343 5.613965 8.912389 2.888558 5.327125 5.276843 4.315404 4.238813 2.967223 2.172547 5.308666 6.720026 6.498896 3.246699 1.106131 4.535456 7.878708 9.506649 2.425066 5.389078 7.461796 7.115646 6.890465 3.509124 0.000000 6.526953 4.879737 8.060500 5.614282 8.912564 2.888570 5.327257 5.276921 4.315396 4.238928 2.967163 2.172561 5.308624 6.720195 6.498921 3.246748 1.106132 4.535421 7.878737 9.506946 2.424866 5.388972 7.462074 6.890935 7.115413 3.509256 1.780496 0.000000 7.588780 4.874974 9.469653 4.932665 10.157017 3.500090 5.972904 6.236579 5.482657 4.659402 4.076832 2.167910 6.634674 7.223542 7.752325 2.613352 1.101549 4.071527 9.184091 10.937087 3.726335 6.812432 8.112395 7.372821 7.372314 2.371913 1.786691 1.786697 0.000000 5.696854 10.233447 2.057524 12.474859 3.809408 8.633976 8.015800 6.640131 6.221357 8.884476 7.360413 9.891150 4.782268 8.728687 4.404369 11.088366 10.040966 11.330754 3.315435 1.098680 7.404809 4.320824 8.121418 9.430421 9.430681 12.040487 9.650183 9.650552 11.124046 0.000000 5.093131 9.844636 2.132441 12.130918 2.725682 8.589718 7.527596 6.251243 6.181997 8.580711 7.471152 9.950303 4.865465 7.990011 4.068849 11.026520 10.331969 11.064257 2.723049 1.102864 7.740848 4.760381 7.244759 8.584827 8.768482 12.040025 10.102513 9.943098 11.428972 1.816421 0.000000 5.092508 9.843769 2.132454 12.129910 2.725236 8.589018 7.526789 6.250559 6.181461 8.579907 7.470584 9.949580 4.865157 7.989135 4.068484 11.025720 10.331312 11.063447 2.723020 1.102864 7.740385 4.760307 7.243798 8.767255 8.584369 12.039191 9.942183 10.102206 11.428289 1.816419 1.798130 0.000000 0.8891857 0.1574294 0.1340901 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= 212 213 213 213 213 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 54412 LenC2= 8846 LenP2D= 28751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.340033697035 -953.130941728292 0.209091968743 -953.553502325963 -0.422560597672 -953.608258588180 -0.054756262216 -953.708088769734 -0.099830181554 -953.721351167771 -0.013262398037 -953.723653016378 -0.002301848607 -953.723820766232 -0.000167749854 -953.723857531107 -0.000036764876 -953.723867534526 -0.000010003419 -953.723823929724 0.000043604803 -953.723823950832 -0.000000021108 -953.723824238044 -0.000000287212 -953.723824421856 -0.000000183812 -953.723824461235 -0.000000039379 -953.723824462375 -0.000000001140 -953.723824462424 -0.000000000049 -953.723824462451 -0.000000000027 -953.723824462489 -0.000000000038 -953.723824462 19 9.505930468069e+02 -5.159346055018e+03 1.789407014659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 2818572288 MDV= 2500867411 LenX= 2500867411 LenY= 2500816794 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10021665e+00 -2.54070865e+00 8.01525423e-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 8 8 8 8 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 0.001298937 0.048919102 0.000033219 0.022736880 0.016900090 0.000015132 -0.023155413 -0.025207825 -0.000019150 -0.023212309 0.031945388 -0.000035303 -0.000005348 0.013436850 -0.000025951 -0.001658386 -0.028424477 -0.000009906 -0.000827045 0.011873138 0.000002857 -0.024051885 0.015645843 0.000004458 -0.017620595 -0.026402661 0.000009402 -0.006782023 0.020767702 -0.000014739 0.005405343 -0.006642130 -0.000020226 0.026918703 -0.017396758 0.000009476 0.008423537 -0.020963452 0.000018160 0.004454498 0.007021015 0.000127427 0.004475803 -0.031586579 -0.000069452 -0.016392644 0.018283389 0.000002243 -0.002261614 -0.000903594 -0.000014072 -0.007381112 -0.042712805 0.000023475 0.033066142 0.013026070 0.000075130 0.017293035 0.002308565 -0.000028416 -0.003225788 -0.005297464 0.000007442 0.003900900 -0.002405730 -0.000000671 0.005174079 -0.000394327 -0.000004919 -0.005655185 0.004017158 -0.002372253 -0.005602645 0.003971138 0.002256387 -0.005504430 0.001207363 -0.000010556 0.005084554 -0.003881269 0.003916627 0.005079226 -0.003869563 -0.003893954 -0.004727852 0.000721018 -0.000002330 -0.003195701 -0.006579730 0.000003382 0.003975965 0.006311502 -0.003087402 0.003972373 0.006313033 0.003104486 0.048919102 0.013175764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.742735436447 -953.742774201419 -0.000038764972 -953.742766954003 0.000007247416 -953.742774999955 -0.000008045951 -953.742775168549 -0.000000168594 -953.742775235271 -0.000000066722 -953.742775237189 -0.000000001918 -953.742775237282 -0.000000000093 -953.742775237317 -0.000000000035 -953.742775237343 -0.000000000026 -953.742775237 10 9.493834536123e+02 -5.117312315733e+03 1.769296764915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 2818572288 MDV= 2500867411 LenX= 2500867411 LenY= 2500816794 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847560 -18.827357 -18.818502 -18.772172 -18.762792 -10.046526 -10.037243 -9.996579 -9.992888 -9.988914 -9.964110 -9.959812 -9.949948 -9.946377 -9.945324 -9.941413 -9.940881 -9.933793 -9.922124 -9.899696 -1.040564 -1.019914 -1.016107 -0.952486 -0.941930 -0.817769 -0.781282 -0.766489 -0.718417 -0.712483 -0.678225 -0.668457 -0.645933 -0.617285 -0.602507 -0.562335 -0.554270 -0.536720 -0.509734 -0.490089 -0.488825 -0.448572 -0.443484 -0.441863 -0.429120 -0.426301 -0.414262 -0.410582 -0.402894 -0.398366 -0.398302 -0.385532 -0.378821 -0.377195 -0.375564 -0.366872 -0.361162 -0.356178 -0.340796 -0.337868 -0.333673 -0.319319 -0.312349 -0.306787 -0.284418 -0.268809 -0.265636 -0.241779 -0.236213 -0.226719 -0.213434 -0.116099 -0.097434 -0.042666 -0.041962 0.019739 0.022347 0.037320 0.041328 0.063104 0.066557 0.083110 0.088969 0.099517 0.108666 0.109605 0.121684 0.125488 0.131158 0.139897 0.142528 0.144406 0.151913 0.158838 0.164604 0.169066 0.176361 0.179563 0.181951 0.198478 0.214304 0.214738 0.219314 0.219507 0.231316 0.233358 0.234524 0.242885 0.252717 0.258696 0.259737 0.264250 0.267053 0.276784 0.282914 0.290389 0.294956 0.299979 0.307292 0.318921 0.320798 0.321569 0.337172 0.346125 0.346195 0.362283 0.376141 0.376178 0.381300 0.390640 0.396891 0.397000 0.401480 0.403255 0.414251 0.427674 0.458170 0.462456 0.476872 0.479267 0.483042 0.490846 0.495424 0.501269 0.511083 0.548250 0.560659 0.561769 0.587951 0.599051 0.603292 0.622231 0.642497 0.669408 0.680710 0.691696 0.698278 0.747454 0.751677 0.751914 0.773301 0.774286 0.803475 0.810202 0.814227 0.820089 0.821790 0.834705 0.853376 0.863189 0.879919 0.893472 0.916467 0.946589 0.962293 0.979697 0.998488 1.019233 1.027459 1.035728 1.044340 1.050313 1.064071 1.072361 1.075075 1.079854 1.096334 1.104940 1.121777 1.165539 1.188986 1.229089 1.236387 1.272464 1.275687 1.311867 1.333318 1.338747 1.388125 1.652183 1.661725 1.709352 1.736337 1.780947 22.244887 22.394847 22.448336 22.488889 22.495399 22.543913 22.575530 22.596319 22.601619 22.626546 22.644201 22.688131 22.729919 22.746024 22.796027 41.484388 41.503402 41.531002 41.536423 41.549792 29.115488 29.114697 29.116267 29.117042 29.116752 15.955675 15.956639 15.954163 15.954523 15.952256 15.955311 15.958522 15.952779 15.953490 15.952054 15.953261 15.953445 15.953069 15.955325 15.955677 2.451079 2.503347 2.512582 2.733483 2.821456 1.636472 1.590657 1.738077 1.761879 1.735589 1.512938 1.732696 1.590701 1.601411 1.757801 1.854360 1.548644 1.814729 1.540809 1.712730 1.433429 1.610763 1.643895 1.299672 1.243300 1.658221 1.352556 1.939158 1.357998 1.700296 1.127762 1.627197 1.505554 1.163578 2.006902 1.791097 1.375948 1.466309 1.414178 1.332936 2.175981 2.177597 1.681001 2.100935 1.457030 1.894067 1.891072 2.477363 2.458218 1.530797 1.749039 1.762694 1.982888 1.809004 1.793411 2.143754 2.386879 1.955921 2.203411 1.532745 1.727403 1.194919 1.362185 1.929490 1.432833 1.497024 1.368334 1.770783 1.767410 1.422859 1.644131 0.942368 2.188267 1.399274 1.097495 1.897393 1.326097 1.846577 0.986867 1.561763 1.212467 1.227718 1.236553 2.085040 1.817106 1.360958 1.782837 1.319760 2.215951 1.567737 1.260614 1.811320 1.352336 1.537083 1.643535 1.978978 1.311306 1.892998 1.848110 2.408888 1.434567 2.072659 1.787358 1.754123 1.408269 2.159874 1.431087 1.702002 1.869470 2.246106 1.452401 2.170008 1.425258 2.448131 2.237375 2.325479 2.196104 1.479716 2.464640 1.530003 2.675713 2.777990 2.673559 1.589137 2.294086 3.173596 1.628366 2.316620 3.104027 2.628645 2.071823 2.699939 2.538607 2.671196 2.616881 2.531064 2.327716 2.544130 2.434257 2.552688 2.466584 2.704326 2.482709 2.518546 2.687929 2.675935 2.656306 2.841953 2.705188 2.789812 2.576260 2.775083 2.822019 2.842497 2.991940 2.766477 2.860899 2.692982 2.833116 2.504499 2.819596 2.526324 2.603757 2.738429 2.546085 2.836051 2.744832 2.883864 2.907018 2.970823 2.999934 3.240276 2.985697 2.825695 3.231831 2.806128 2.914676 2.915552 2.854261 5.095340 5.160817 5.336083 5.396202 5.477560 57.409349 57.411715 57.408399 57.404157 57.393107 57.413642 57.391763 57.398576 57.403229 57.394041 57.399251 57.397672 57.389577 57.398952 57.387479 105.847698 105.846952 105.842594 105.841231 105.840905 9.493834536123D+02 PT1868.900S 2017-07-22T15:59:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O 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 -0.179641 -0.215825 -0.257281 -0.192432 -0.227034 0.304243 0.245243 -0.051961 0.336717 0.069975 -0.637067 0.382642 -0.473840 -0.785866 0.221416 -0.515971 -0.811709 0.111455 0.135806 -0.504731 0.269527 0.296303 0.255828 0.252620 0.252545 0.265049 0.243365 0.243331 0.245741 0.235822 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85921 0.95864 0.90353 0.99458 1.17429 1.24441 0.18364 0.32641 0.44700 1.13238 0.85926 0.95259 0.90053 0.98383 1.21138 1.22775 0.13825 0.37408 0.45891 1.13241 0.85929 0.95187 0.89328 1.00293 1.14172 1.26704 0.20746 0.34387 0.47820 1.13255 0.85911 0.98028 0.85554 1.12880 1.22122 1.01998 0.28322 0.34612 0.36824 1.13256 0.85912 0.97975 0.85879 1.26196 1.09087 1.01426 0.39082 0.25302 0.37531 1.17426 0.81384 0.74520 0.46720 0.92130 0.89518 0.81836 -0.09823 -0.26504 0.23455 1.17430 0.81388 0.74827 0.40679 0.89636 0.92184 0.79435 -0.11955 -0.09811 0.21926 1.17438 0.81369 0.76668 0.41172 0.79980 0.91832 0.83448 0.02276 0.08723 0.20458 1.17427 0.81389 0.75080 0.41537 0.92794 0.89953 0.81409 -0.14784 -0.21466 0.23194 1.17440 0.81370 0.76399 0.42573 0.80985 0.90442 0.82285 -0.02390 0.05619 0.19903 1.17431 0.81391 0.74184 0.63648 0.90932 0.94802 0.77170 0.18551 0.19105 0.24890 1.17447 0.81384 0.76338 0.38136 0.92265 0.91880 0.71123 -0.14558 -0.11493 0.20517 1.17432 0.81401 0.74740 0.57316 0.90094 0.95305 0.77845 0.07619 0.19300 0.23205 1.17415 0.81432 0.72273 0.72307 0.95926 0.84620 0.93839 0.23128 0.13835 0.22680 1.17441 0.81392 0.77249 0.36319 0.86633 0.80494 0.86942 -0.07839 -0.03481 0.22451 1.17432 0.81404 0.74868 0.56735 0.95426 0.88319 0.80124 0.15070 0.12720 0.25688 1.17417 0.81429 0.72233 0.74128 0.94537 0.86613 0.92901 0.25891 0.14513 0.21027 1.17461 0.81387 0.80120 0.24580 0.78137 0.90865 0.76003 0.07220 0.15193 0.16704 1.17454 0.81382 0.79450 0.27105 0.89316 0.81890 0.75712 0.08406 0.08528 0.17245 1.17437 0.81432 0.75244 0.67034 0.66329 0.98373 0.98099 0.05400 0.19775 0.20376 0.51522 0.21749 0.50732 0.19959 0.50807 0.23924 0.50490 0.24375 0.50490 0.24374 0.50965 0.23411 0.50607 0.25069 0.50607 0.25070 0.50990 0.24643 0.51279 0.25257 0.50959 0.24490 0.50959 0.24489 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 O O O O 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 -0.224128 -0.238964 -0.278077 -0.195059 -0.216451 0.293358 0.242598 -0.033626 0.334667 0.053741 -0.621040 0.369613 -0.442573 -0.774549 0.223992 -0.477873 -0.806885 0.123318 0.135111 -0.494998 0.267290 0.293087 0.252686 0.251349 0.251362 0.256238 0.243233 0.243231 0.243671 0.234641 0.245514 0.245524 0.00000 1.11848227e+00 -2.66732052e+00 -7.77928108e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8429 -6.7797 -0.0020 7.3516 -121.3929 -110.3913 -115.3330 6.2297 0.0123 -0.0039 -5.6872 5.3144 0.3727 6.2297 0.0123 -0.0039 253.8059 -21.4021 0.0012 -18.5852 -163.0235 -0.0379 1.5213 9.5018 -0.0070 0.0216 -7492.1889 -1522.2464 -134.2426 92.7005 0.6991 21.6613 -0.0742 0.2873 -0.0798 -1720.5038 -1333.6461 -290.3353 -0.1900 0.1368 -6.2263 0 -953.7427752 6.319E-9 1.156E-4 -4.2282751,3.9511626,0.2771125,4.6316652,0.0091647,-0.0028884 C01 [X(C15H12O5)] 1.1184823 -2.6673205 -0.0007779 @ 0.000056632 -0.000160681 -0.000004697 0.000001691 0.000093637 -0.000033784 0.000239438 0.000046226 -0.000037080 -0.000131441 0.000177110 -0.000072139 0.000047906 0.000210184 -0.000050410 0.000057139 -0.000182577 0.000001949 -0.000102620 0.000084022 0.000002706 0.000186260 0.000282724 0.000003425 -0.000074440 -0.000256768 0.000001534 0.000098933 0.000090779 -0.000020519 -0.000022513 -0.000039503 -0.000002181 -0.000005681 -0.000056259 -0.000007352 0.000053569 -0.000228754 -0.000000878 0.000048418 0.000050703 0.000000314 -0.000278525 0.000410615 -0.000036589 0.000016948 0.000002034 -0.000054580 -0.000015385 -0.000006089 0.000011373 0.000047702 -0.000211880 0.000178808 0.000176994 -0.000311962 0.000131009 -0.000482698 -0.000104734 -0.000004296 -0.000005776 -0.000015691 -0.000000143 0.000007951 -0.000017561 0.000000403 0.000034598 -0.000012712 -0.000000081 -0.000036978 0.000015884 -0.000004619 -0.000035704 0.000015286 0.000003814 -0.000056131 0.000046228 -0.000005104 0.000030434 -0.000018996 0.000015081 0.000028407 -0.000014112 -0.000015557 -0.000024141 0.000007996 -0.000001065 -0.000006278 -0.000025632 -0.000001006 0.000074775 0.000064444 -0.000025721 0.000070516 0.000066038 0.000027386 260.15749999999986 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000148897 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28657.inp" -scrdir="/scratch/" chk=000148897-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 000148897 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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| 0.000485 0.000116 0.003839 0.001087 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.371855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.8893078749 224 528 224 71 71 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 0 260.15749999999986 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852954 0.000000 3.655332 8.196435 0.000000 7.157925 2.305000 10.454459 0.000000 2.857160 7.690526 2.345351 9.992259 0.000000 4.181596 2.476165 6.718756 4.158922 6.911546 0.000000 2.485249 2.374822 5.959741 4.677618 5.315704 2.524404 0.000000 1.404685 3.623658 4.589819 5.911473 4.224423 2.788669 1.401992 0.000000 2.327278 4.202718 4.284681 6.327265 4.675072 2.434505 2.518188 1.433867 0.000000 3.701865 1.399640 6.863447 3.591486 6.557702 1.441817 1.418494 2.362075 2.803397 0.000000 3.643079 3.756080 5.530241 5.575090 6.083592 1.418059 2.926788 2.449430 1.409228 2.467472 0.000000 5.646542 2.857126 8.045309 3.670854 8.365195 1.465143 3.825786 4.251313 3.800171 2.491663 2.530884 0.000000 2.319156 5.602266 2.893177 7.765338 3.748267 3.853159 3.662897 2.301900 1.447169 4.210741 2.638607 5.153018 0.000000 3.037752 2.820515 6.692713 4.878959 5.519917 3.913081 1.509565 2.566819 3.910444 2.569000 4.436351 5.056136 4.843337 0.000000 1.424708 5.872705 2.347609 8.150733 2.433473 4.633203 3.612212 2.251857 2.278719 4.571611 3.675959 6.051948 1.385474 4.418665 0.000000 6.425651 2.462871 9.177345 2.427886 9.245852 2.459265 4.239525 5.028044 4.892670 2.823869 3.770366 1.380404 6.310474 5.156315 7.053335 0.000000 6.551126 4.369930 8.369980 4.939883 9.074166 2.578865 5.100650 5.225883 4.399421 3.882270 2.990575 1.512804 5.533339 6.442391 6.661976 2.512142 0.000000 6.172262 1.455883 9.331072 1.244981 9.028220 2.917290 3.743402 4.857516 5.141285 2.496667 4.334810 2.505408 6.586561 4.269036 7.062114 1.458176 3.884109 0.000000 2.457219 7.235009 1.403964 9.531989 1.252006 6.103205 4.903584 3.624579 3.735242 5.981280 5.116401 7.520435 2.615177 5.446994 1.470146 8.518268 8.087912 8.477897 0.000000 4.884862 9.587197 1.483006 11.865167 2.743492 8.193567 7.296509 5.964146 5.759123 8.281251 7.013180 9.527692 4.376116 7.878277 3.715242 10.650619 9.839066 10.763992 2.433396 0.000000 4.508226 4.653629 5.757879 6.236638 6.685135 2.184382 4.019808 3.450219 2.181121 3.464154 1.093021 2.777846 2.992400 5.529370 4.253393 4.146488 2.636721 4.995582 5.602146 7.217216 0.000000 3.360434 6.481446 2.747234 8.555009 4.247204 4.483186 4.689900 3.363447 2.284216 5.081954 3.116780 5.624435 1.087306 5.919782 2.195958 6.886964 5.724043 7.341662 3.007757 4.163566 3.087424 0.000000 2.594740 3.904408 6.139686 5.977310 4.680247 4.685568 2.161238 2.680562 4.114170 3.471117 4.936950 5.951082 4.742491 1.100794 4.017794 6.180778 7.260440 5.357986 4.806017 7.198488 6.010715 5.827459 0.000000 3.803199 2.799177 7.406826 4.596881 6.206436 4.258341 2.163407 3.292725 4.550834 2.885625 4.936421 5.244687 5.536486 1.104378 5.154381 5.167796 6.673644 4.146814 6.166807 8.578723 6.009384 6.594153 1.795207 0.000000 3.803768 2.798493 7.407287 4.595799 6.207023 4.258108 2.163408 3.293046 4.551083 2.885275 4.936432 5.244253 5.536919 1.104374 5.154955 5.167185 6.673232 4.146228 6.167487 8.579091 6.009392 6.594583 1.795231 1.768613 0.000000 7.508834 3.433435 10.167732 2.679707 10.318317 3.465269 5.330088 6.108074 5.891986 3.916050 4.682472 2.159432 7.282782 6.198738 8.093034 1.093316 2.737937 2.160009 9.561757 11.647043 4.886889 7.783684 7.241480 6.152348 6.151629 0.000000 6.526868 4.879611 8.060343 5.613965 8.912389 2.888558 5.327125 5.276843 4.315404 4.238813 2.967224 2.172547 5.308667 6.720025 6.498896 3.246699 1.106130 4.535456 7.878708 9.506649 2.425066 5.389078 7.461796 7.115645 6.890465 3.509123 0.000000 6.526952 4.879737 8.060500 5.614282 8.912564 2.888570 5.327257 5.276921 4.315395 4.238928 2.967162 2.172562 5.308624 6.720195 6.498921 3.246749 1.106132 4.535420 7.878736 9.506945 2.424865 5.388972 7.462074 6.890935 7.115413 3.509256 1.780496 0.000000 7.588780 4.874974 9.469652 4.932665 10.157016 3.500088 5.972904 6.236579 5.482656 4.659401 4.076832 2.167909 6.634673 7.223541 7.752324 2.613352 1.101548 4.071526 9.184090 10.937086 3.726334 6.812432 8.112394 7.372820 7.372314 2.371913 1.786690 1.786697 0.000000 5.696853 10.233447 2.057523 12.474859 3.809407 8.633976 8.015799 6.640131 6.221356 8.884475 7.360412 9.891149 4.782267 8.728687 4.404368 11.088366 10.040966 11.330754 3.315435 1.098679 7.404809 4.320824 8.121417 9.430420 9.430681 12.040486 9.650183 9.650551 11.124045 0.000000 5.093130 9.844636 2.132441 12.130919 2.725682 8.589718 7.527596 6.251242 6.181997 8.580711 7.471152 9.950304 4.865464 7.990012 4.068849 11.026520 10.331969 11.064258 2.723050 1.102865 7.740848 4.760381 7.244758 8.584827 8.768483 12.040025 10.102513 9.943098 11.428972 1.816420 0.000000 5.092508 9.843769 2.132454 12.129910 2.725236 8.589019 7.526789 6.250559 6.181462 8.579907 7.470584 9.949580 4.865157 7.989136 4.068485 11.025721 10.331313 11.063447 2.723021 1.102864 7.740386 4.760307 7.243797 8.767255 8.584369 12.039192 9.942184 10.102206 11.428289 1.816418 1.798130 0.000000 C15H12O5 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 0 260.15749999999986 AuxInfo=1/0/N:17,14,20,16,11,13,12,7,9,6,15,18,8,10,19,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32OOOO1O1C3C3C3C3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s2s6s7;s6s9;s6;s9;s7;s1s13;s12;s12;s2s4s16;s3s5s15;s3;s11;s13;s14;s14;s14;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8891857 0.1574294 0.1340901 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= 10440 NPrTT= 54412 LenC2= 8846 LenP2D= 28751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.369048682192 -953.097677042627 0.271371639565 -953.570209452200 -0.472532409573 -953.556950739891 0.013258712309 -953.683919117025 -0.126968377134 -953.739876435600 -0.055957318575 -953.742301872873 -0.002425437273 -953.742743917844 -0.000442044971 -953.742825340635 -0.000081422791 -953.742839486606 -0.000014145971 -953.742773559828 0.000065926778 -953.742770045241 0.000003514587 -953.742774277582 -0.000004232341 -953.742774195096 0.000000082487 -953.742774335812 -0.000000140716 -953.742774339277 -0.000000003466 -953.742774339612 -0.000000000334 -953.742774339666 -0.000000000055 -953.742774339671 -0.000000000005 -953.742774340 19 9.493834628697e+02 -5.117312297714e+03 1.769296752629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 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= 1.10D-14 1.01D-09 XBig12= 1.25D+03 2.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 4.20D+02 3.60D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 2.14D+00 1.25D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.38D-03 3.44D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 3.31D-07 3.58D-05. 21 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 2.80D-11 5.08D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 5.54D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.86D-15 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.843 -4.123 187.454 0.028 -0.015 83.017 715.296 -18.790 422.905 0.088 -0.065 129.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2236.200S 2017-07-22T16:13:11.000+02:00 -18.84756 -18.82736 -18.81850 -18.77217 -18.76279 -10.04653 -10.03724 -9.99658 -9.99289 -9.98891 -9.96411 -9.95981 -9.94995 -9.94638 -9.94532 -9.94141 -9.94088 -9.93379 -9.92212 -9.89970 -1.04056 -1.01991 -1.01611 -0.95249 -0.94193 -0.81777 -0.78128 -0.76649 -0.71842 -0.71248 -0.67823 -0.66846 -0.64593 -0.61728 -0.60251 -0.56234 -0.55427 -0.53672 -0.50973 -0.49009 -0.48882 -0.44857 -0.44348 -0.44186 -0.42912 -0.42630 -0.41426 -0.41058 -0.40289 -0.39837 -0.39830 -0.38553 -0.37882 -0.37720 -0.37556 -0.36687 -0.36116 -0.35618 -0.34080 -0.33787 -0.33367 -0.31932 -0.31235 -0.30679 -0.28442 -0.26881 -0.26564 -0.24178 -0.23621 -0.22672 -0.21343 -0.11610 -0.09743 -0.04267 -0.04196 0.01974 0.02235 0.03732 0.04133 0.06310 0.06656 0.08311 0.08897 0.09952 0.10867 0.10961 0.12168 0.12549 0.13116 0.13990 0.14253 0.14441 0.15191 0.15884 0.16460 0.16907 0.17636 0.17956 0.18195 0.19848 0.21430 0.21474 0.21931 0.21951 0.23132 0.23336 0.23452 0.24289 0.25272 0.25870 0.25974 0.26425 0.26705 0.27678 0.28291 0.29039 0.29496 0.29998 0.30729 0.31892 0.32080 0.32157 0.33717 0.34613 0.34620 0.36228 0.37614 0.37618 0.38130 0.39064 0.39689 0.39700 0.40148 0.40326 0.41425 0.42767 0.45817 0.46246 0.47687 0.47927 0.48304 0.49085 0.49542 0.50127 0.51108 0.54825 0.56066 0.56177 0.58795 0.59905 0.60329 0.62223 0.64250 0.66941 0.68071 0.69170 0.69828 0.74745 0.75168 0.75191 0.77330 0.77429 0.80348 0.81020 0.81423 0.82009 0.82179 0.83471 0.85338 0.86319 0.87992 0.89347 0.91647 0.94659 0.96229 0.97970 0.99849 1.01923 1.02746 1.03573 1.04434 1.05031 1.06407 1.07236 1.07508 1.07985 1.09634 1.10494 1.12178 1.16554 1.18899 1.22909 1.23639 1.27247 1.27569 1.31187 1.33332 1.33875 1.38813 1.65218 1.66172 1.70935 1.73634 1.78095 22.24489 22.39485 22.44834 22.48889 22.49540 22.54391 22.57553 22.59632 22.60162 22.62655 22.64420 22.68813 22.72992 22.74602 22.79603 41.48439 41.50340 41.53100 41.53642 41.54979 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 O O O O 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 -0.224129 -0.238959 -0.278076 -0.195059 -0.216450 0.293388 0.242604 -0.033628 0.334670 0.053713 -0.621047 0.369614 -0.442574 -0.774550 0.223994 -0.477871 -0.806886 0.123316 0.135109 -0.495000 0.267289 0.293087 0.252685 0.251348 0.251362 0.256238 0.243233 0.243230 0.243669 0.234642 0.245514 0.245524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.224129 -0.238959 -0.278076 -0.195059 -0.216450 0.293388 0.242604 -0.033628 0.334670 0.053713 -0.353758 0.369614 -0.149487 -0.019155 0.223994 -0.221633 -0.076754 0.123316 0.135109 0.230680 0.00000 -1.12820068e+00 2.66323273e+00 -7.77063235e-04 3.59842675e+02 -4.12310628e+00 1.87454285e+02 2.83878997e-02 -1.54107075e-02 8.30170389e+01 -12.3829 -3.2562 -0.6092 -0.0004 -0.0002 0.0006 38.7792 50.9277 69.9342 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 38.7711 50.9218 69.9232 76.2031 80.8669 94.2814 119.2268 151.6734 170.5247 177.9729 191.7061 210.8372 212.4680 224.1017 247.3253 291.9321 325.5781 327.1608 369.4711 379.6586 433.1236 466.3729 484.0362 488.8587 537.1541 566.7122 572.6754 579.3221 587.0105 660.7766 687.6159 709.5570 717.7180 731.9363 765.5085 765.7576 776.7861 853.8759 874.7379 875.3635 882.0018 900.6689 921.5779 959.6433 1012.3238 1041.9819 1046.7434 1054.5623 1071.8919 1079.9891 1112.6689 1126.8521 1145.9534 1166.9055 1178.6856 1215.9462 1231.0125 1274.1935 1298.3463 1368.7555 1392.6724 1402.1934 1409.1443 1422.3151 1428.0845 1452.6303 1462.4672 1464.2162 1464.5160 1467.4721 1471.6072 1474.9343 1547.7816 1589.7024 1611.6754 1631.8827 1651.5544 1686.3520 2982.8445 2998.7404 3006.0196 3059.9413 3076.5040 3104.7744 3108.3736 3118.5936 3151.7837 3168.6493 3171.5594 3241.0711 6.1337 5.0028 1.6383 1.6835 4.9841 1.2950 3.2421 4.3103 2.8954 2.6938 5.0288 1.4426 3.8657 5.7990 4.8133 4.1411 5.7391 4.3153 6.1446 6.9179 8.5845 7.5595 6.5262 3.7127 6.4100 4.9251 5.4737 4.7586 4.5182 4.7093 5.1901 5.1498 9.1619 5.8256 7.5408 4.3836 6.7940 1.3768 4.0242 1.4072 9.0638 1.5789 7.2574 3.0451 1.6580 1.4887 1.5799 3.5317 2.6690 5.8314 1.2607 4.3052 1.4964 2.0651 2.2755 5.2322 1.6781 6.5707 2.4593 3.4121 1.8492 1.4141 1.9872 1.2052 3.4644 1.0494 1.3601 2.3049 1.0440 1.0456 1.1050 1.3374 7.2659 8.9556 7.5728 7.8888 10.6849 10.4489 1.0382 1.0372 1.0296 1.0969 1.0971 1.0985 1.1047 1.1005 1.1047 1.0922 1.0922 1.0987 0.0054 0.0076 0.0047 0.0058 0.0192 0.0068 0.0272 0.0584 0.0496 0.0503 0.1089 0.0378 0.1028 0.1716 0.1735 0.2079 0.3584 0.2721 0.4942 0.5875 0.9488 0.9687 0.9009 0.5228 1.0897 0.9319 1.0577 0.9410 0.9173 1.2115 1.4458 1.5276 2.7806 1.8388 2.6035 1.5145 2.4153 0.5914 1.8142 0.6353 4.1543 0.7546 3.6316 1.6523 1.0011 0.9523 1.0199 2.3141 1.8068 4.0074 0.9196 3.2209 1.1578 1.6568 1.8626 4.5579 1.4982 6.2854 2.4426 3.7664 2.1131 1.6381 2.3249 1.4365 4.1628 1.3047 1.7139 2.9114 1.3193 1.3267 1.4099 1.7141 10.2556 13.3344 11.5895 12.3777 17.1715 17.5072 5.4425 5.4954 5.4813 6.0514 6.1178 6.2389 6.2890 6.3058 6.4655 6.4607 6.4729 6.8001 0.0134 0.5217 3.1614 1.1653 0.3450 0.5973 0.1750 5.0553 0.2148 1.6941 2.1935 1.3815 4.9671 7.0434 0.2459 19.9447 0.0031 0.6882 3.7717 0.3312 0.3595 7.5197 7.1023 4.1278 2.8121 0.3251 3.5017 2.0802 6.1902 2.1564 52.0293 6.8761 6.9319 6.4616 21.3007 7.3955 11.8834 5.5792 64.6683 4.8357 2.1898 63.0463 10.0204 3.2460 31.0913 1.0679 8.7660 189.6994 0.3311 266.5802 0.0451 23.9372 160.1214 233.2421 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