Gaussian 09 GINC-KIMIK2065 CBGUSER 000282459 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.18920319999984 0 1 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15759.inp" -scrdir="/scratch/" chk=000282459.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282459 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 19 16 16 16 12 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 18.9984033 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 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 0 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 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 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 R35 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 10 22 33 22 7 8 13 8 10 11 12 15 23 10 14 16 12 24 25 17 26 19 22 18 27 20 18 28 29 21 30 21 31 32 1.3324 1.2052 1.3714 0.9994 1.2096 1.4197 1.4297 1.4317 1.3747 1.4925 1.4283 1.4318 1.4316 1.0961 1.5144 1.4034 1.4005 1.3713 1.0906 1.0893 1.372 1.0898 1.401 1.4899 1.3723 1.0889 1.3998 1.4264 1.0888 1.0894 1.3999 1.0929 1.3956 1.0913 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 7 7 8 8 8 10 5 5 12 5 5 6 10 10 14 2 2 6 6 6 12 7 7 11 5 5 17 9 9 19 7 7 18 1 1 9 13 13 18 15 15 17 14 14 21 16 16 21 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 8 13 13 10 11 11 12 15 15 6 23 23 14 16 16 6 9 9 12 24 24 11 25 25 17 26 26 19 22 22 18 27 27 9 20 20 18 28 28 17 29 29 21 30 30 21 31 31 20 32 32 4 14 14 112.3079 119.3114 119.2831 121.4054 120.9594 120.8822 118.1444 119.2335 119.1204 121.6455 120.0235 119.0208 120.9437 122.6303 120.1983 117.1328 124.4552 120.6957 114.8254 119.9637 118.8798 121.1556 120.5755 118.6833 120.74 120.3605 118.6107 121.0285 120.9601 120.3401 118.683 120.3598 118.6774 120.9628 118.6905 118.0847 123.2239 120.3604 120.929 118.7105 120.5148 120.8517 118.6334 120.1844 119.6426 120.1698 118.1846 120.8924 120.9224 120.3086 119.8029 119.8882 120.2268 110.6482 129.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 33 33 8 8 13 13 7 7 13 13 7 7 8 8 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 12 12 14 14 16 16 10 10 16 16 10 10 14 14 6 6 24 24 5 5 26 26 9 9 22 22 9 9 19 19 7 7 27 27 1 1 9 9 13 13 28 28 14 14 30 30 16 16 31 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 7 7 7 7 8 8 8 8 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 4 14 12 15 12 15 6 23 6 23 17 26 17 26 5 23 5 23 2 9 2 9 12 24 12 24 11 25 11 25 18 27 18 27 2 6 2 6 19 22 19 22 1 20 1 20 7 25 7 25 18 28 18 28 21 30 21 30 3 4 3 4 17 29 17 29 21 31 21 31 15 29 15 29 20 32 20 32 19 32 19 32 -3.2285 178.7509 -0.6805 179.61 179.3448 -0.3647 0.2469 179.0043 -179.779 -1.0216 0.3003 -179.4992 -179.6739 0.5266 179.2792 0.5462 0.6632 -178.0699 -117.5298 64.2329 61.1232 -117.1142 -1.1483 178.5113 -179.8024 -0.1428 0.2049 -179.3893 179.9068 0.3126 0.192 -179.9092 -179.5102 0.3886 76.2965 -105.3938 -101.3762 76.9336 -176.9582 4.5528 0.7816 -177.7074 -2.0674 177.5939 -179.8651 -0.2038 0.697 -179.7172 -178.9547 0.6311 -0.0562 -179.9462 179.7384 -0.1516 -0.8374 178.511 177.6761 -2.9755 -136.2517 45.9519 45.2253 -132.5712 0.053 179.9475 -179.8435 0.051 179.3416 -0.3943 -0.3217 179.9424 -0.1229 179.9803 179.7695 -0.1273 0.2856 -179.9353 -179.0594 0.7197 0.2792 -179.4997 -179.985 0.2361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 10431 LenP2D= 33904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00573 0.01067 0.01608 0.01681 0.01717 0.01723 0.01743 0.01846 0.01890 0.01932 0.01949 0.02010 0.02046 0.02062 0.02069 0.02072 0.02085 0.02095 0.02109 0.02114 0.02116 0.02126 0.02165 0.02211 0.02271 0.02672 0.02841 0.03793 0.06022 0.15157 0.15406 0.15929 0.15990 0.16000 0.16000 0.16000 0.16002 0.16009 0.16016 0.16053 0.18933 0.21425 0.22003 0.22171 0.22338 0.22953 0.23555 0.23695 0.24195 0.24406 0.24763 0.24878 0.24962 0.25109 0.25447 0.25897 0.28567 0.30295 0.33039 0.33830 0.34167 0.34511 0.34635 0.34660 0.34748 0.34840 0.34887 0.34909 0.34945 0.34996 0.36791 0.38635 0.39018 0.39627 0.40108 0.40907 0.41316 0.41931 0.42692 0.45102 0.45559 0.46415 0.47073 0.47812 0.48243 0.48622 0.48835 0.50056 0.51262 0.52555 0.89856 1.00087 RFO step: Lambda=-6.53469976D-08. 1 2 0.00076049 0.00000028 0.00000031 0.00000028 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 R35 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 D80 D81 D82 2.66206 2.38829 2.65109 1.87966 2.36847 2.74063 2.70257 2.71137 2.65000 2.81114 2.71798 2.71650 2.70634 2.07279 2.89424 2.69492 2.66039 2.62613 2.06809 2.07177 2.63922 2.07239 2.68162 2.81529 2.64195 2.07197 2.65393 2.70553 2.06976 2.07036 2.66398 2.06443 2.66962 2.06710 2.06766 1.89686 2.07668 2.07861 2.12790 2.12554 2.09073 2.06691 2.07478 2.07569 2.13271 2.11220 2.07374 2.09724 2.16458 2.07718 2.03553 2.14556 2.05742 2.07840 2.10073 2.05691 2.12554 2.11126 2.07221 2.09972 2.10665 2.07571 2.10083 2.10674 2.07308 2.10327 2.10696 2.07617 2.10005 2.06008 2.05874 2.16436 2.09731 2.09911 2.08677 2.10115 2.09644 2.08559 2.10176 2.07018 2.11124 2.06354 2.08868 2.13095 2.09441 2.09838 2.09039 2.12343 1.96382 2.19591 -0.01003 3.13879 -0.00016 -3.14037 3.14057 0.00035 0.00136 3.14008 -3.13934 -0.00062 -0.00074 3.14068 3.13997 -0.00180 -3.13861 0.00590 -0.00194 -3.14062 3.08248 0.00668 -0.05425 -3.13005 0.00131 3.13983 3.13814 -0.00652 -0.00046 -3.14022 3.13972 -0.00005 0.00012 3.14127 -3.14005 0.00110 1.50339 -1.70067 -1.51769 1.56144 -3.01831 0.13782 0.00540 -3.12166 -0.11352 3.02933 3.13977 -0.00056 -0.00011 3.13963 -3.13851 0.00123 0.00064 -3.14135 -3.14078 0.00042 -0.00449 3.13677 3.12232 -0.01961 -3.06043 0.08874 0.09567 -3.03835 -0.00023 3.14150 -3.14138 0.00036 3.13767 0.00136 -0.00519 -3.14150 -0.00015 3.14130 -3.14135 0.00011 -0.00147 3.14033 3.14047 -0.00092 0.00611 -3.13568 -3.14090 0.00049 0.00001 -0.00002 -0.00009 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00016 -0.00002 -0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00003 2.66211 2.38828 2.65085 1.87966 2.36842 2.74063 2.70251 2.71135 2.64994 2.81116 2.71793 2.71645 2.70634 2.07282 2.89407 2.69500 2.66018 2.62613 2.06808 2.07176 2.63918 2.07238 2.68157 2.81537 2.64190 2.07197 2.65390 2.70551 2.06976 2.07035 2.66402 2.06444 2.66955 2.06711 2.06765 1.89703 2.07669 2.07860 2.12790 2.12550 2.09078 2.06689 2.07479 2.07569 2.13270 2.11217 2.07379 2.09722 2.16426 2.07761 2.03543 2.14557 2.05742 2.07840 2.10070 2.05698 2.12549 2.11124 2.07224 2.09970 2.10665 2.07571 2.10082 2.10680 2.07314 2.10315 2.10696 2.07615 2.10007 2.05997 2.05874 2.16447 2.09732 2.09910 2.08677 2.10115 2.09645 2.08559 2.10175 2.07020 2.11123 2.06356 2.08856 2.13106 2.09434 2.09842 2.09042 2.12348 1.96381 2.19587 -0.00989 3.13893 -0.00016 -3.14036 3.14059 0.00040 0.00142 3.14003 -3.13931 -0.00070 -0.00077 3.14063 3.13996 -0.00183 -3.13834 0.00628 -0.00205 -3.14062 3.08200 0.00607 -0.05436 -3.13029 0.00142 3.13990 3.13789 -0.00682 -0.00044 -3.14018 3.13971 -0.00003 0.00009 3.14126 -3.14006 0.00112 1.50307 -1.70087 -1.51812 1.56113 -3.01829 0.13786 0.00556 -3.12147 -0.11332 3.02916 3.13989 -0.00082 -0.00018 3.13953 -3.13853 0.00118 0.00065 -3.14139 -3.14075 0.00040 -0.00449 3.13669 3.12230 -0.01972 -3.05967 0.08951 0.09645 -3.03756 -0.00022 3.14149 -3.14139 0.00032 3.13747 0.00121 -0.00500 -3.14127 -0.00015 3.14133 -3.14130 0.00018 -0.00155 3.14022 3.14047 -0.00094 0.00611 -3.13566 -3.14095 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.002624 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.764087e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 10 22 33 22 7 8 13 8 10 11 12 15 23 10 14 16 12 24 25 17 26 19 22 18 27 20 18 28 29 21 30 21 31 32 1.4087 1.2638 1.4029 0.9947 1.2533 1.4503 1.4301 1.4348 1.4023 1.4876 1.4383 1.4375 1.4321 1.0969 1.5316 1.4261 1.4078 1.3897 1.0944 1.0963 1.3966 1.0967 1.4191 1.4898 1.3981 1.0964 1.4044 1.4317 1.0953 1.0956 1.4097 1.0925 1.4127 1.0939 1.0942 -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 = -0.0001|-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 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 22 7 7 8 8 8 10 5 5 12 5 5 6 10 10 14 2 2 6 6 6 12 7 7 11 5 5 17 9 9 19 7 7 18 1 1 9 13 13 18 15 15 17 14 14 21 16 16 21 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 8 13 13 10 11 11 12 15 15 6 23 23 14 16 16 6 9 9 12 24 24 11 25 25 17 26 26 19 22 22 18 27 27 9 20 20 18 28 28 17 29 29 21 30 30 21 31 31 20 32 32 4 14 14 108.6823 118.9849 119.0957 121.9194 121.7843 119.7897 118.4254 118.876 118.9285 122.1954 121.0203 118.8164 120.1632 124.0214 119.0136 116.6275 122.9318 117.8816 119.0837 120.3627 117.8525 121.7845 120.9663 118.7287 120.305 120.702 118.9292 120.3688 120.7075 118.7786 120.5085 120.7199 118.9559 120.3242 118.0337 117.9574 124.0089 120.1668 120.2704 119.5629 120.3872 120.1173 119.4955 120.422 118.6128 120.9652 118.232 119.6726 122.0947 120.0007 120.2286 119.7708 121.6638 112.5183 125.8165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 33 33 8 8 13 13 7 7 13 13 7 7 8 8 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 12 12 14 14 16 16 10 10 16 16 10 10 14 14 6 6 24 24 5 5 26 26 9 9 22 22 9 9 19 19 7 7 27 27 1 1 9 9 13 13 28 28 14 14 30 30 16 16 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 22 22 7 7 7 7 8 8 8 8 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 4 14 12 15 12 15 6 23 6 23 17 26 17 26 5 23 5 23 2 9 2 9 12 24 12 24 11 25 11 25 18 27 18 27 2 6 2 6 19 22 19 22 1 20 1 20 7 25 7 25 18 28 18 28 21 30 21 30 3 4 3 4 17 29 17 29 21 31 21 31 15 29 15 29 20 32 20 32 19 32 19 -0.5745 179.8392 -0.0089 -179.9302 179.9416 0.0203 0.0782 179.9134 -179.8709 -0.0356 -0.0422 179.9479 179.9068 -0.1031 -179.8291 0.3379 -0.1113 -179.9444 176.6134 0.3827 -3.1081 -179.3388 0.0751 179.8991 179.8023 -0.3737 -0.0261 -179.9215 179.8924 -0.0029 0.0068 179.9818 -179.9117 0.0632 86.138 -97.4409 -86.957 89.4641 -172.9363 7.8965 0.3096 -178.8577 -6.5045 173.5681 179.8954 -0.032 -0.0063 179.8874 -179.8232 0.0705 0.0366 -179.9862 -179.9533 0.0238 -0.2571 179.7237 178.8957 -1.1234 -175.3497 5.0844 5.4813 -174.0845 -0.013 179.995 -179.9876 0.0203 179.7752 0.078 -0.2973 -179.9946 -0.0088 179.9833 -179.9861 0.006 -0.084 179.9278 179.9356 -0.0526 0.3503 -179.6614 -179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.18920319999984 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.500765 0.000000 5.826564 4.194501 0.000000 5.350248 3.473547 2.239157 0.000000 5.143700 4.684210 6.409958 4.333439 0.000000 3.235332 2.390672 5.115361 3.517175 2.429157 0.000000 5.228651 5.071768 7.524097 5.528681 1.419686 2.813006 0.000000 4.220627 3.429772 5.077508 3.112454 1.429747 1.374689 2.459081 0.000000 2.351292 2.368362 3.543282 3.088327 4.480190 2.533514 5.145247 3.148013 0.000000 2.805755 1.205193 4.093299 3.068634 3.808696 1.492485 4.304911 2.495636 1.514364 0.000000 3.382720 3.078391 6.462982 4.920946 2.823264 1.428342 2.434715 2.438357 3.592295 2.505748 0.000000 4.429060 4.384571 7.521984 5.750008 2.459882 2.424243 1.431810 2.818919 4.758135 3.769169 1.371252 0.000000 6.350585 5.873026 6.868912 4.726197 1.431682 3.744178 2.460397 2.495431 5.478809 4.991017 4.254727 3.766783 0.000000 3.609654 3.197124 2.354029 2.440394 5.077156 3.532526 6.013198 3.719371 1.403440 2.560264 4.792562 5.870734 5.794752 0.000000 6.484650 6.482277 8.831591 6.763047 2.458259 4.244381 1.431578 3.764054 6.535145 5.736448 3.748803 2.500068 2.816643 7.359696 0.000000 1.332437 3.326534 4.665722 4.429686 5.122945 3.264230 5.558800 3.992997 1.400514 2.527514 3.927746 5.024025 6.168497 2.392460 6.874595 0.000000 7.368335 7.072184 8.234300 6.081700 2.432678 4.861831 2.820103 3.744068 6.749046 6.214643 5.074815 4.251692 1.372046 7.133293 2.430111 7.325486 0.000000 7.425833 7.335904 9.132093 6.987745 2.816617 5.064582 2.432783 4.246224 7.208294 6.531320 4.867474 3.748061 2.428035 7.828924 1.372283 7.635841 1.426365 0.000000 4.095645 4.478502 2.817177 3.536784 6.123363 4.753167 7.070042 4.866398 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13091 0.86136 1.02390 0.90880 1.34236 1.39875 1.20761 0.44712 0.47966 0.35231 1.13249 0.85914 0.97989 0.85193 1.33747 1.12009 0.93514 0.38399 0.19240 0.32419 1.13231 0.85942 0.95095 0.88194 1.17789 1.20691 1.07926 0.37925 0.45104 0.29249 1.13244 0.85922 0.97045 0.85408 1.13229 1.07424 1.20643 0.24067 0.36665 0.37930 1.17432 0.81377 0.75503 0.43081 0.91642 0.81190 0.89585 -0.12543 0.13146 -0.16905 1.17429 0.81384 0.75492 0.39641 0.89151 0.83689 0.90774 -0.09626 0.07782 -0.15414 1.17433 0.81380 0.75697 0.43960 0.91479 0.81125 0.89432 -0.11379 0.11501 -0.17380 1.17433 0.81377 0.75110 0.60157 0.91804 0.78618 0.92696 0.12303 0.21179 0.24213 1.17427 0.81375 0.75178 0.44056 0.85782 0.86716 0.91180 0.09570 0.06750 -0.00260 1.17450 0.81365 0.78630 0.42984 0.94867 0.88109 0.68046 0.10321 0.05982 0.21419 1.17435 0.81397 0.75160 0.55419 0.91896 0.81162 0.89758 0.08431 0.22137 0.16560 1.17434 0.81395 0.75175 0.54834 0.92574 0.80558 0.89964 0.15308 0.19748 0.15626 1.17436 0.81398 0.75456 0.53441 0.92713 0.79987 0.90108 0.12620 0.20689 0.18421 1.17428 0.81385 0.75523 0.42378 0.87595 0.87186 0.88716 -0.00495 0.04338 -0.08675 1.17435 0.81399 0.75403 0.52854 0.90731 0.80768 0.91508 0.10314 0.21067 0.19255 1.17439 0.81381 0.78074 0.28679 0.85663 0.90338 0.77747 0.06817 0.05485 0.05477 1.17438 0.81411 0.75442 0.52100 0.91816 0.80710 0.89821 0.02150 0.22187 0.11582 1.17438 0.81411 0.75488 0.52483 0.92961 0.80221 0.88964 0.15962 0.18464 0.00768 1.17435 0.81400 0.75242 0.55818 0.83866 0.84739 0.94208 0.15102 0.12922 0.15936 1.17433 0.81408 0.75231 0.54541 0.84427 0.84986 0.94663 0.14766 0.17112 0.14339 1.17438 0.81411 0.75672 0.51754 0.85367 0.86018 0.90653 0.18198 0.17374 -0.06040 1.17453 0.81374 0.80622 0.24472 0.82693 0.77191 0.88585 0.07190 0.17054 0.15831 0.50823 0.20058 0.51606 0.23035 0.51851 0.23845 0.51863 0.23248 0.51922 0.23788 0.51912 0.24775 0.51901 0.24893 0.51269 0.22058 0.51006 0.22490 0.51566 0.24121 0.46770 0.14483 1.0092 3.5752 -0.9238 3.8280 -104.6892 -128.6672 -111.4204 6.4622 -7.3579 -0.2811 10.2364 -13.7416 3.5052 6.4622 -7.3579 -0.2811 -16.0869 21.4288 6.5472 24.4935 55.1078 10.8229 31.5584 -10.4623 9.9935 35.9955 -5902.6589 -1053.6140 -1520.2141 73.5703 21.9782 114.1612 46.1298 -86.6920 61.6599 -1152.2848 -1152.2577 -383.5560 0.3962 28.1469 -29.9214 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 0 283.18920319999984 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.359745 0.000000 6.088575 4.846637 0.000000 5.217092 3.194143 2.320555 0.000000 4.864637 4.883535 6.397351 4.729931 0.000000 3.440145 2.419577 5.124377 3.193967 2.465528 0.000000 5.651961 5.119046 7.247075 5.277718 1.450278 2.856366 0.000000 3.694595 3.682102 5.281008 3.679413 1.430136 1.402318 2.481677 0.000000 2.414652 2.398615 3.719492 2.920862 4.403816 2.602608 5.287307 2.974317 0.000000 2.818170 1.263830 4.392765 2.745984 3.839772 1.487592 4.343292 2.525271 1.531567 0.000000 4.478909 2.867274 6.147055 3.957351 2.853989 1.438294 2.460371 2.457499 3.909525 2.513677 0.000000 5.460508 4.256039 7.108362 4.922199 2.486624 2.453688 1.437509 2.837499 5.055897 3.795084 1.389689 0.000000 5.646717 6.166735 6.998683 5.664337 1.434795 3.785615 2.487098 2.504750 5.279383 5.030016 4.288517 3.793504 0.000000 3.698724 3.316091 2.405919 2.444519 5.120030 3.578170 6.092363 3.760750 1.426090 2.612185 4.861918 5.952675 5.828529 0.000000 6.934620 6.528798 8.465861 6.542420 2.482676 4.288216 1.432135 3.783568 6.680243 5.775353 3.778592 2.512218 2.840725 7.436945 0.000000 1.408701 3.238512 4.815373 4.320838 4.941444 3.435784 5.909833 3.596768 1.407815 2.533613 4.716335 5.784509 5.653907 2.411494 7.248013 0.000000 6.904492 7.343991 8.230363 6.829869 2.460774 4.926283 2.853869 3.776817 6.646011 6.276236 5.127897 4.291026 1.396617 7.196556 2.455469 7.015397 0.000000 7.471485 7.498939 8.897133 7.213506 2.848645 5.128376 2.459918 4.278535 7.252452 6.590523 4.920256 3.785437 2.451515 7.907504 1.398058 7.717902 1.431703 0.000000 4.190624 4.553635 2.751085 3.696554 6.146309 4.857823 7.263388 4.832832 2.472705 3.901284 6.203119 7.254145 6.631336 1.419053 8.561415 2.781977 8.009737 8.883643 0.000000 2.410760 4.503132 5.033470 5.157055 5.994761 4.754431 7.104579 4.706797 2.483141 3.856052 6.086171 7.110520 6.474954 2.834644 8.389584 1.404399 7.841563 8.707361 2.444298 0.000000 3.696568 5.036430 4.160179 4.892459 6.529531 5.337700 7.708563 5.230751 2.861151 4.386058 6.720265 7.756547 6.924949 2.454984 8.989974 2.417665 8.307015 9.249561 1.409718 1.412704 0.000000 4.924123 3.551873 1.402897 1.253341 5.229831 3.745032 6.028745 4.030158 2.509749 3.005684 4.792718 5.813857 5.997654 1.489785 7.319201 3.777762 7.267191 7.852825 2.525801 4.324282 3.820037 0.000000 3.424091 4.014226 4.841837 3.703252 2.181889 2.171491 3.472117 1.096873 2.588754 2.755213 3.455917 3.934371 2.729554 3.197826 4.660888 3.053434 4.120014 4.914958 4.044327 3.936288 4.358635 3.709947 0.000000 4.761826 2.513922 6.358468 4.138845 3.947683 2.176500 3.464000 3.431524 4.204441 2.679453 1.094385 2.175100 5.382400 5.151812 4.683105 5.033078 6.203408 5.909330 6.520734 6.424171 7.061203 5.022676 4.337612 0.000000 6.356904 4.922329 7.975881 5.717771 3.475666 3.451640 2.187103 3.933822 6.030169 4.673936 2.161196 1.096334 4.670157 6.928352 2.739013 6.762833 4.928010 4.130699 8.262802 8.116789 8.785498 6.702465 5.030692 2.519395 0.000000 5.469216 6.366435 6.671527 5.677667 2.187140 4.130103 3.477285 2.733268 5.068405 5.145555 4.926752 4.670236 1.096660 5.479054 3.937381 5.320680 2.168378 3.449842 6.077698 5.934620 6.288860 5.784897 2.498340 5.997883 5.624536 0.000000 7.659428 6.980264 9.206037 7.159804 3.473698 4.927135 2.184863 4.662542 7.444157 6.386429 4.124515 2.740964 3.937165 8.238121 1.096441 8.049575 3.452383 2.169017 9.430760 9.257095 9.890819 8.042774 5.617213 4.851552 2.509923 5.033822 0.000000 7.628998 8.308490 8.838475 7.637185 3.455443 5.904318 3.949042 4.667475 7.408910 7.191857 6.199272 5.386278 2.166177 7.870762 3.440708 7.695427 1.095272 2.190144 8.549994 8.383390 8.790613 7.977399 4.827544 7.281099 6.005212 2.503155 4.348654 0.000000 8.515349 8.548574 9.907703 8.233313 3.944163 6.199494 3.453478 5.374108 8.347943 7.669889 5.897391 4.674931 3.437270 8.988697 2.166102 8.796987 2.189670 1.095586 9.950438 9.768663 10.310898 8.898453 5.992535 6.839282 4.837219 4.347044 2.501378 2.511503 0.000000 5.282916 5.370323 2.356029 3.968614 6.863030 5.683839 7.986003 5.617308 3.450547 4.772944 6.990723 8.008445 7.266213 2.166092 9.243428 3.874225 8.608243 9.515159 1.092452 3.440784 2.183007 2.718057 4.823940 7.298200 9.003687 6.669367 10.117493 9.091546 10.559365 0.000000 2.622844 5.282998 6.105101 6.225798 6.609309 5.514218 7.714893 5.413165 3.457542 4.696598 6.791901 7.762049 7.001784 3.927975 8.945938 2.165607 8.318695 9.209292 3.448947 1.093861 2.198719 5.417525 4.654394 7.130450 8.749657 6.429303 9.814324 8.803002 10.241489 4.366163 0.000000 4.581123 6.097921 4.792138 5.844444 7.474840 6.413330 8.706588 6.227678 3.955308 5.479407 7.805202 8.816867 7.745602 3.447110 9.950774 3.413125 9.103363 10.125360 2.176603 2.174379 1.094161 4.700418 5.295648 8.154438 9.855755 7.015030 10.881354 9.497775 11.166576 2.522675 2.537284 0.000000 6.866589 5.247463 0.994672 2.382709 6.672922 5.475008 7.394648 5.678302 4.457734 4.876987 6.330448 7.215503 7.294582 3.260188 8.548493 5.658923 8.438328 9.011253 3.741838 5.983387 5.151433 1.962513 5.374449 6.500066 8.003597 7.059037 9.223179 9.059315 9.980934 3.316026 7.064062 5.780713 0.000000 0.4733490 0.1725936 0.1677282 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 10391 LenP2D= 33638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.40819073203 -1016.37185250359 0.036338228434 -1016.64328952938 -0.271437025786 -1016.70004985903 -0.056760329655 -1016.75682200756 -0.056772148526 -1016.75982945558 -0.003007448019 -1016.76054149871 -0.000712043128 -1016.76060204901 -0.000060550298 -1016.76061555447 -0.000013505468 -1016.76060297838 0.000012576094 -1016.76060792528 -0.000004946902 -1016.76060550897 0.000002416309 -1016.76060842724 -0.000002918270 -1016.76060850332 -0.000000076078 -1016.76060850549 -0.000000002169 -1016.76060850560 -0.000000000112 -1016.76060850561 -0.000000000007 -1016.76060850567 -0.000000000059 -1016.76060851 18 1.013120210460e+03 -5.705253551818e+03 2.010965176007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97037784e-01 1.40658455e+00 -3.63453485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 8 6 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 -0.029082271 -0.015335144 0.049841671 0.022044985 -0.077040201 0.003338187 0.027897322 -0.005620160 -0.010473385 -0.065880078 -0.011627569 -0.018546140 0.009250670 0.002482256 -0.012545922 0.005975979 -0.009984120 0.011478775 -0.010040704 -0.003400980 0.013429835 -0.007474211 0.014297252 -0.014042458 -0.001672683 0.003293990 -0.001026718 -0.019977842 0.068223433 -0.002929602 0.010962056 -0.008135328 0.002369568 -0.014119391 0.004409614 0.000627321 0.015742206 -0.004897897 -0.001400722 -0.000000207 -0.004428100 -0.007708579 0.007754053 -0.008405288 0.012005918 0.022439231 0.014044344 -0.035215683 -0.015313039 0.006089397 -0.001852550 -0.010246544 0.008711162 -0.010662730 0.008826826 0.004497420 -0.007477775 -0.000139754 0.001657524 0.005344518 0.008329576 0.007754082 -0.003785660 0.045716367 0.009506678 0.016846705 -0.000314355 -0.000743789 0.001730878 0.001172665 -0.001332278 0.002348513 -0.002311068 -0.000994860 0.003964370 0.002215521 0.001062147 -0.003572833 -0.003006371 -0.001064093 0.004051924 -0.001194776 0.002345423 -0.003841090 -0.004254013 0.000825260 0.001041811 -0.000267865 -0.000376307 -0.000455114 -0.001327703 -0.000884114 0.002747398 0.001168096 0.001518954 0.000138511 -0.002872679 0.003551290 0.004231060 0.077040201 0.016995750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.78998508067 -1016.79002113091 -0.000036050235 -1016.79002091075 0.000000220156 -1016.79002137166 -0.000000460911 -1016.79002143949 -0.000000067827 -1016.79002146049 -0.000000021003 -1016.79002146114 -0.000000000642 -1016.79002146121 -0.000000000072 -1016.79002146119 0.000000000017 -1016.79002146 9 1.011903045191e+03 -5.665696034997e+03 1.992049727152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.287555 -18.823003 -18.779123 -18.760109 -10.052276 -10.011458 -10.001507 -9.956577 -9.952043 -9.942842 -9.939815 -9.935922 -9.927864 -9.927446 -9.923947 -9.922412 -9.918403 -9.917495 -9.916882 -9.915669 -9.913741 -9.910997 -1.117224 -1.029379 -0.956517 -0.948240 -0.818052 -0.805155 -0.758957 -0.731717 -0.718204 -0.710021 -0.687442 -0.663670 -0.634023 -0.601224 -0.580707 -0.570045 -0.560575 -0.548149 -0.524160 -0.501053 -0.471535 -0.469789 -0.459123 -0.457153 -0.441998 -0.436120 -0.423846 -0.418803 -0.410889 -0.405176 -0.399521 -0.396123 -0.381397 -0.379131 -0.367811 -0.366351 -0.361451 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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 33 F O O O C 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 -0.152783 -0.116707 -0.411465 -0.215766 0.364931 0.396984 0.367502 -0.548900 0.022260 -0.091742 -0.393561 -0.426160 -0.422676 0.246213 -0.407325 0.229003 -0.246564 -0.241602 -0.366675 -0.389053 -0.178460 0.075341 0.291196 0.253594 0.243039 0.248897 0.242904 0.233140 0.232060 0.266731 0.265038 0.243134 0.387472 0.00000 -10.01146 -10.00151 -9.95658 -9.95204 -9.94284 -9.93981 -9.93592 -9.92786 -9.92745 -9.92395 -9.92241 -9.91840 -9.91749 -9.91688 -9.91567 -9.91374 -9.91100 -1.11722 -1.02938 -0.95652 -0.94824 -0.81805 -0.80516 -0.75896 -0.73172 -0.71820 -0.71002 -0.68744 -0.66367 -0.63402 -0.60122 -0.58071 -0.57005 -0.56057 -0.54815 -0.52416 -0.50105 -0.47154 -0.46979 -0.45912 -0.45715 -0.44200 -0.43612 -0.42385 -0.41880 -0.41089 -0.40518 -0.39952 -0.39612 -0.38140 -0.37913 -0.36781 -0.36635 -0.36145 -0.35898 -0.34920 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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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 F 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1S|2S|33 H 1S|2S 1.13099 0.86130 1.02729 0.91635 1.33300 1.41513 1.16654 0.46284 0.49337 0.37441 1.13257 0.85908 0.98072 0.86984 1.30802 1.05973 0.98800 0.40662 0.26598 0.31232 1.13235 0.85938 0.95233 0.89333 1.20914 1.17922 1.05838 0.44723 0.41304 0.29396 1.13255 0.85911 0.97669 0.86982 1.05123 1.08602 1.23197 0.28324 0.30576 0.43156 1.17434 0.81380 0.75434 0.44217 0.91877 0.88384 0.80798 -0.18548 -0.10813 0.11752 1.17436 0.81385 0.75609 0.43932 0.89744 0.89372 0.81883 -0.11799 -0.17556 0.10359 1.17437 0.81382 0.75757 0.45408 0.92123 0.88059 0.79750 -0.16645 -0.11984 0.11129 1.17437 0.81376 0.75136 0.62074 0.92857 0.89626 0.78532 0.11629 0.20865 0.22370 1.17432 0.81371 0.75052 0.47720 0.85853 0.86280 0.88644 0.09120 0.05126 0.01684 1.17460 0.81363 0.78719 0.41842 0.92673 0.81152 0.72854 0.06533 0.10121 0.14815 1.17438 0.81399 0.75231 0.57241 0.92428 0.89743 0.78870 0.06645 0.19141 0.21236 1.17437 0.81397 0.75084 0.57088 0.93838 0.88221 0.79449 0.15957 0.12611 0.20737 1.17439 0.81400 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F O O O C 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 -0.181219 -0.182876 -0.438369 -0.227944 0.380853 0.396357 0.375828 -0.519021 0.017177 0.024673 -0.393724 -0.418206 -0.422515 0.159134 -0.405151 0.246736 -0.244089 -0.236768 -0.354884 -0.381380 -0.182797 0.095786 0.246299 0.275764 0.240217 0.241698 0.242206 0.231434 0.230948 0.284569 0.265637 0.242727 0.390902 0.00000 -1.27703205e-01 1.36650500e+00 -1.33294764e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3246 3.4733 -3.3880 4.8629 -100.6710 -119.2158 -124.5606 9.8307 -7.7173 1.2540 14.1448 -4.4000 -9.7448 9.8307 -7.7173 1.2540 -34.5630 12.2270 -28.4668 10.4397 30.1208 -16.6525 26.0486 -19.8621 -8.2875 43.8110 -5775.9031 -1438.8910 -1205.3290 117.7677 94.7410 29.6222 11.9820 -15.7686 95.7406 -1140.9329 -1283.2674 -402.4417 -30.3189 5.2513 -55.7649 0 -1016.7900215 7.14E-9 2.627E-5 10.5163092,-3.2712847,-7.2450244,7.3088613,-5.7376511,0.9323326 C01 [X(C18H11F1O3)] -0.1277032 1.366505 -1.3329476 @ -0.000004719 -0.000014505 0.000011119 -0.000005238 0.000016135 -0.000010863 -0.000056530 -0.000002989 0.000075017 0.000025941 0.000029905 0.000000480 0.000012955 -0.000008335 0.000005340 -0.000040633 0.000004466 -0.000045986 0.000006770 -0.000007361 0.000009983 -0.000001635 -0.000010841 0.000028377 -0.000022386 0.000046034 0.000144989 0.000025726 -0.000002841 -0.000017085 0.000022540 0.000006225 0.000003209 -0.000007947 0.000014376 0.000000451 -0.000016158 -0.000002243 0.000001146 0.000008533 0.000014605 -0.000004160 -0.000004217 0.000017542 -0.000006040 0.000013732 -0.000007654 -0.000110411 0.000013790 -0.000010865 0.000006178 0.000009957 -0.000012677 0.000014907 -0.000027453 -0.000019218 -0.000008946 0.000015831 -0.000017338 -0.000035190 -0.000006964 0.000012409 0.000018828 0.000025913 -0.000033659 -0.000079386 0.000010720 0.000001284 -0.000008087 -0.000005366 0.000000006 0.000002333 0.000007643 -0.000001236 0.000000661 -0.000003300 -0.000001628 0.000002903 0.000004456 0.000000385 0.000005600 -0.000000255 -0.000002619 0.000006301 0.000002929 -0.000000521 0.000004474 0.000002493 -0.000001069 -0.000007354 -0.000005526 -0.000002353 0.000006158 -0.000002744 -0.000004614 -0.000004640 0.000001142 0.000001193 -0.000010304 283.18920319999984 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282459 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H11FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.18920319999984 0 1 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16538.inp" -scrdir="/scratch/" chk=000282459-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282459 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 19 16 16 16 12 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 18.9984033 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 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 0 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 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 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| 0.000133 0.000037 0.091342 0.030040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.294711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.9532128430 242 572 242 76 76 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 33 33 33 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 0 283.18920319999984 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.359746 0.000000 6.088576 4.846637 0.000000 5.217093 3.194144 2.320555 0.000000 4.864637 4.883535 6.397351 4.729932 0.000000 3.440145 2.419577 5.124376 3.193967 2.465528 0.000000 5.651962 5.119045 7.247074 5.277718 1.450278 2.856366 0.000000 3.694596 3.682102 5.281008 3.679414 1.430136 1.402318 2.481677 0.000000 2.414652 2.398616 3.719492 2.920863 4.403816 2.602608 5.287307 2.974318 0.000000 2.818171 1.263830 4.392765 2.745984 3.839773 1.487592 4.343292 2.525271 1.531567 0.000000 4.478910 2.867274 6.147054 3.957351 2.853989 1.438295 2.460371 2.457498 3.909525 2.513677 0.000000 5.460509 4.256039 7.108362 4.922200 2.486624 2.453689 1.437509 2.837499 5.055897 3.795084 1.389689 0.000000 5.646718 6.166735 6.998683 5.664338 1.434796 3.785615 2.487098 2.504750 5.279384 5.030016 4.288517 3.793505 0.000000 3.698725 3.316091 2.405918 2.444519 5.120029 3.578169 6.092362 3.760750 1.426091 2.612185 4.861918 5.952675 5.828528 0.000000 6.934620 6.528798 8.465860 6.542420 2.482676 4.288216 1.432136 3.783568 6.680244 5.775353 3.778592 2.512218 2.840725 7.436945 0.000000 1.408702 3.238512 4.815372 4.320838 4.941444 3.435784 5.909833 3.596768 1.407815 2.533613 4.716335 5.784510 5.653907 2.411494 7.248012 0.000000 6.904492 7.343991 8.230363 6.829870 2.460774 4.926283 2.853869 3.776817 6.646011 6.276237 5.127897 4.291026 1.396617 7.196555 2.455469 7.015397 0.000000 7.471485 7.498939 8.897133 7.213506 2.848645 5.128376 2.459919 4.278536 7.252453 6.590523 4.920256 3.785437 2.451516 7.907503 1.398058 7.717902 1.431703 0.000000 4.190624 4.553635 2.751085 3.696554 6.146309 4.857823 7.263388 4.832832 2.472705 3.901284 6.203118 7.254145 6.631336 1.419053 8.561415 2.781977 8.009737 8.883643 0.000000 2.410760 4.503133 5.033470 5.157055 5.994761 4.754431 7.104579 4.706797 2.483141 3.856052 6.086171 7.110521 6.474954 2.834644 8.389584 1.404399 7.841564 8.707361 2.444298 0.000000 3.696568 5.036430 4.160179 4.892459 6.529530 5.337699 7.708562 5.230752 2.861151 4.386058 6.720265 7.756548 6.924948 2.454985 8.989974 2.417665 8.307015 9.249561 1.409719 1.412704 0.000000 4.924123 3.551874 1.402897 1.253342 5.229831 3.745032 6.028746 4.030158 2.509750 3.005684 4.792718 5.813858 5.997654 1.489785 7.319201 3.777762 7.267192 7.852825 2.525801 4.324283 3.820037 0.000000 3.424092 4.014226 4.841837 3.703253 2.181889 2.171491 3.472117 1.096874 2.588754 2.755214 3.455917 3.934372 2.729554 3.197826 4.660888 3.053435 4.120013 4.914958 4.044327 3.936288 4.358635 3.709948 0.000000 4.761826 2.513921 6.358467 4.138845 3.947682 2.176500 3.463999 3.431523 4.204441 2.679453 1.094385 2.175100 5.382400 5.151811 4.683104 5.033078 6.203407 5.909330 6.520734 6.424171 7.061203 5.022676 4.337612 0.000000 6.356905 4.922329 7.975881 5.717772 3.475666 3.451640 2.187103 3.933821 6.030170 4.673936 2.161197 1.096334 4.670158 6.928352 2.739013 6.762833 4.928010 4.130700 8.262802 8.116789 8.785498 6.702466 5.030693 2.519395 0.000000 5.469216 6.366435 6.671527 5.677668 2.187140 4.130103 3.477285 2.733268 5.068404 5.145555 4.926752 4.670236 1.096661 5.479054 3.937382 5.320680 2.168378 3.449843 6.077698 5.934620 6.288859 5.784897 2.498339 5.997883 5.624537 0.000000 7.659429 6.980264 9.206037 7.159805 3.473698 4.927136 2.184863 4.662542 7.444157 6.386429 4.124516 2.740964 3.937166 8.238121 1.096441 8.049575 3.452383 2.169017 9.430760 9.257096 9.890819 8.042774 5.617213 4.851552 2.509923 5.033822 0.000000 7.628998 8.308490 8.838475 7.637185 3.455442 5.904317 3.949042 4.667475 7.408910 7.191857 6.199272 5.386278 2.166176 7.870761 3.440708 7.695427 1.095272 2.190144 8.549994 8.383390 8.790613 7.977399 4.827543 7.281099 6.005212 2.503155 4.348654 0.000000 8.515349 8.548574 9.907703 8.233314 3.944163 6.199494 3.453479 5.374108 8.347943 7.669889 5.897392 4.674931 3.437271 8.988697 2.166102 8.796987 2.189670 1.095586 9.950438 9.768664 10.310898 8.898454 5.992535 6.839282 4.837219 4.347045 2.501377 2.511504 0.000000 5.282916 5.370324 2.356030 3.968614 6.863030 5.683839 7.986003 5.617309 3.450547 4.772944 6.990723 8.008445 7.266213 2.166092 9.243428 3.874224 8.608243 9.515160 1.092452 3.440783 2.183007 2.718057 4.823941 7.298200 9.003687 6.669367 10.117493 9.091545 10.559365 0.000000 2.622843 5.282998 6.105101 6.225798 6.609309 5.514217 7.714892 5.413165 3.457542 4.696597 6.791901 7.762049 7.001784 3.927975 8.945938 2.165607 8.318695 9.209292 3.448947 1.093860 2.198719 5.417525 4.654394 7.130450 8.749657 6.429302 9.814324 8.803001 10.241489 4.366163 0.000000 4.581122 6.097921 4.792138 5.844444 7.474839 6.413329 8.706587 6.227678 3.955307 5.479406 7.805200 8.816867 7.745601 3.447110 9.950773 3.413124 9.103363 10.125359 2.176602 2.174378 1.094160 4.700418 5.295648 8.154437 9.855755 7.015029 10.881354 9.497774 11.166576 2.522675 2.537283 0.000000 6.866589 5.247462 0.994672 2.382708 6.672921 5.475007 7.394647 5.678302 4.457734 4.876986 6.330447 7.215503 7.294582 3.260188 8.548493 5.658923 8.438328 9.011253 3.741838 5.983386 5.151434 1.962513 5.374449 6.500065 8.003597 7.059037 9.223178 9.059315 9.980933 3.316026 7.064062 5.780713 0.000000 C18H11FO3 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 0 283.18920319999984 AuxInfo=1/0/N:18,17,21,15,13,19,20,12,11,8,7,5,6,14,16,9,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;s5s6;;s2s6s9;s6;s7s11;s5;s9;s7;s1s9;s13;s15s17;s14;s16;s19s20;s3s4s14;s8;s11;s12;s13;s15;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4733490 0.1725936 0.1677282 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= 11935 NPrTT= 62623 LenC2= 10391 LenP2D= 33638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.44888400010 -1016.53122348216 -0.082339482055 -1016.55878673852 -0.027563256358 -1015.71711784404 0.841668894471 -1016.69878657775 -0.981668733709 -1016.62016360448 0.078622973273 -1016.77228478021 -0.152121175729 -1016.78799636028 -0.015711580074 -1016.78988893489 -0.001892574609 -1016.79006581444 -0.000176879544 -1016.79008558978 -0.000019775347 -1016.79008803881 -0.000002449026 -1016.79006612519 0.000021913625 -1016.79007104897 -0.000004923782 -1016.79006904203 0.000002006937 -1016.79007135043 -0.000002308403 -1016.79007143711 -0.000000086672 -1016.79007143897 -0.000000001867 -1016.79007143908 -0.000000000111 -1016.79007143912 -0.000000000033 -1016.79007143912 0.000000000000 -1016.79007144 21 1.011902613915e+03 -5.665695215396e+03 1.992049317199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 7.46D+02 1.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.15D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.29D-01 9.97D-02. 99 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.22D-04 2.20D-03. 90 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.56D-07 3.81D-05. 21 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.58D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.79D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 510 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.788 7.502 171.821 -5.804 25.425 180.995 547.269 10.320 355.188 -28.520 96.898 425.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3926.100S 2018-04-24T20:49:29.000+02:00 -24.28755 -18.82301 -18.77913 -18.76012 -10.05228 -10.01147 -10.00151 -9.95658 -9.95205 -9.94285 -9.93982 -9.93593 -9.92787 -9.92745 -9.92395 -9.92241 -9.91841 -9.91749 -9.91688 -9.91567 -9.91374 -9.91100 -1.11722 -1.02939 -0.95652 -0.94825 -0.81807 -0.80515 -0.75896 -0.73172 -0.71820 -0.71002 -0.68744 -0.66367 -0.63403 -0.60123 -0.58071 -0.57005 -0.56058 -0.54815 -0.52417 -0.50106 -0.47154 -0.46979 -0.45913 -0.45715 -0.44200 -0.43612 -0.42385 -0.41881 -0.41089 -0.40518 -0.39952 -0.39612 -0.38140 -0.37913 -0.36781 -0.36635 -0.36146 -0.35899 -0.34921 -0.33786 -0.33678 -0.33518 -0.32621 -0.31109 -0.29926 -0.29406 -0.28768 -0.26608 -0.26093 -0.24786 -0.24568 -0.23041 -0.21004 -0.20612 -0.10834 -0.10260 -0.07013 -0.06357 -0.02954 -0.01510 -0.01435 0.02382 0.03957 0.05634 0.08102 0.09574 0.09651 0.10680 0.11274 0.11771 0.12273 0.12495 0.12908 0.12931 0.13954 0.14853 0.16350 0.17176 0.17506 0.18756 0.19794 0.20263 0.20567 0.21259 0.22339 0.22843 0.23395 0.24122 0.24682 0.25480 0.25575 0.26201 0.26822 0.27300 0.28313 0.29055 0.29604 0.30347 0.31463 0.32540 0.33204 0.33723 0.33923 0.34142 0.34729 0.34938 0.35474 0.35974 0.36081 0.36413 0.36849 0.37568 0.38117 0.38341 0.38546 0.38972 0.39540 0.40002 0.40462 0.40581 0.41235 0.41832 0.42328 0.42700 0.45227 0.45508 0.46598 0.48012 0.48038 0.48466 0.49748 0.50699 0.51961 0.52730 0.53831 0.55581 0.56011 0.56956 0.57500 0.58442 0.59266 0.60740 0.62459 0.62702 0.62937 0.64010 0.65247 0.66728 0.67702 0.70223 0.71417 0.71755 0.72447 0.75947 0.77236 0.78069 0.80408 0.81483 0.82087 0.82712 0.85547 0.87298 0.89270 0.90753 0.91276 0.92736 0.93792 0.93918 0.95864 0.98129 0.98818 0.99573 1.00689 1.00991 1.01481 1.04120 1.05522 1.05972 1.09726 1.11656 1.13905 1.15531 1.15915 1.16235 1.18782 1.22274 1.23567 1.24099 1.27675 1.29135 1.40620 1.43399 1.43631 1.47216 1.61457 1.73196 1.75436 1.95118 22.22651 22.36878 22.46850 22.47841 22.51938 22.54376 22.56017 22.56845 22.57507 22.62875 22.64562 22.67530 22.68100 22.68896 22.75491 22.75722 22.76074 22.78823 41.45500 41.54100 41.56322 52.98587 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 33 F O O O C 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 -0.181228 -0.182842 -0.438338 -0.227927 0.380829 0.396487 0.375887 -0.519181 0.017125 0.024618 -0.393669 -0.418178 -0.422467 0.159178 -0.405216 0.246822 -0.244126 -0.236786 -0.355013 -0.381405 -0.182792 0.095654 0.246362 0.275753 0.240216 0.241694 0.242214 0.231459 0.230964 0.284596 0.265659 0.242740 0.390913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F O O O C C C C C C C C C C C C C C C C C C -0.181228 -0.182842 -0.047425 -0.227927 0.380829 0.396487 0.375887 -0.272819 0.017125 0.024618 -0.117917 -0.177962 -0.180773 0.159178 -0.163002 0.246822 -0.012668 -0.005822 -0.070417 -0.115747 0.059948 0.095654 0.00000 6.34701922e-02 -5.84766827e-01 -1.82053356e+00 2.89788024e+02 7.50164285e+00 1.71821364e+02 -5.80429900e+00 2.54246167e+01 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