Gaussian 09 GINC-KIMIK2124 CBGUSER 000041932 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12752.inp" -scrdir="/scratch/" chk=000041932.chk nprocshared=8 mem=31GB #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 000041932 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 15 20 11 12 7 27 28 6 7 11 12 13 10 9 11 16 12 17 14 15 14 21 22 23 24 18 25 19 26 19 29 30 31 32 33 1.4211 1.4213 1.2246 1.2247 1.4157 1.0105 1.0096 1.3964 1.4002 1.4772 1.4772 1.4001 1.3952 1.3966 1.4772 1.4 1.4772 1.3999 1.3934 1.4953 1.3951 1.0867 1.087 1.0957 1.0987 1.3952 1.0867 1.3952 1.0867 1.3934 1.0862 1.0862 1.0944 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 15 7 7 27 6 6 7 5 5 12 4 4 5 9 9 11 8 8 12 7 7 14 2 2 5 3 3 6 6 6 14 10 10 13 1 1 1 10 10 23 8 8 18 9 9 19 16 16 19 17 17 18 1 1 1 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 27 28 28 7 11 11 12 13 13 5 10 10 11 16 16 12 17 17 14 15 15 5 8 8 6 9 9 14 21 21 13 22 22 10 23 24 23 24 24 18 25 25 19 26 26 19 29 29 18 30 30 31 32 33 32 33 33 111.5431 119.904 121.4137 117.6422 119.9175 120.4818 119.6007 120.4778 119.9159 119.6063 122.3801 117.6442 119.9757 120.4762 119.9172 119.6066 120.4748 119.918 119.6072 120.1044 121.4484 118.4472 122.4735 118.4823 119.0441 120.4786 120.4762 119.0452 119.9832 121.3206 118.6961 120.1032 120.8525 119.044 109.2461 111.3502 108.7663 112.7864 109.2079 105.3384 119.9772 121.4939 118.5288 119.9773 121.3398 118.6829 120.1021 119.9411 119.9567 120.1081 119.9382 119.9537 110.4944 110.5487 108.3379 110.1945 108.5857 108.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 15 27 27 28 28 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 12 12 4 4 5 5 11 11 16 16 9 9 16 16 9 9 11 11 8 8 17 17 8 8 12 12 7 7 15 15 7 7 7 14 14 14 6 6 21 21 8 8 25 25 9 9 26 26 16 16 29 29 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 20 20 20 7 7 7 7 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 10 23 24 31 32 33 5 10 5 10 12 13 12 13 4 10 4 10 2 8 2 8 3 9 3 9 14 21 14 21 14 15 14 15 12 17 12 17 2 5 2 5 18 25 18 25 3 6 3 6 19 26 19 26 13 22 13 22 1 23 24 1 23 24 10 22 10 22 19 29 19 29 18 30 18 30 17 30 17 30 -179.9959 54.7693 -60.8742 -61.3763 60.8785 179.7848 0.7811 -179.1787 -167.2799 12.7603 179.9944 -0.0087 -0.0031 179.9938 -179.948 0.0109 0.0495 -179.9916 179.9395 0.0117 -0.058 -179.9858 -179.98 -0.0063 0.0232 179.9968 0.0047 -179.9509 -179.9984 0.0459 179.9518 -0.0464 -0.009 179.9928 0.0017 179.9918 -179.9942 -0.0042 -179.9417 -0.0111 0.0542 179.9849 0.005 179.9975 -179.991 0.0015 179.9807 0.007 -0.0094 -179.9831 0.011 -179.9999 -179.9989 -0.0098 0.005 179.8242 -179.9968 -0.1776 -89.9982 34.3992 151.1544 90.0035 -145.599 -28.8438 -0.0028 -179.8253 179.954 0.1315 -0.0127 179.9968 179.9946 0.0041 -0.0187 179.9965 179.9919 0.0071 0.0196 -179.9956 -179.9899 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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= 10731 NPrTT= 55737 LenC2= 9359 LenP2D= 30670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.01057 0.01263 0.01347 0.01411 0.01593 0.01652 0.01679 0.01756 0.01793 0.01843 0.01872 0.01921 0.01950 0.02112 0.02116 0.02118 0.02121 0.02122 0.02158 0.02160 0.02162 0.02167 0.02578 0.04185 0.05798 0.06925 0.07358 0.10052 0.10607 0.11577 0.13989 0.14149 0.15183 0.15985 0.15999 0.16000 0.16000 0.16000 0.16006 0.16056 0.16138 0.16407 0.21721 0.21996 0.22283 0.22576 0.23191 0.24138 0.24494 0.24559 0.24998 0.25021 0.25068 0.25119 0.25822 0.30873 0.31882 0.32276 0.33164 0.33711 0.33914 0.34276 0.34329 0.34476 0.34623 0.35127 0.35177 0.35194 0.35197 0.35257 0.35283 0.35844 0.37625 0.40182 0.40855 0.41899 0.42075 0.43349 0.44281 0.45159 0.45578 0.45728 0.45982 0.46058 0.46211 0.46358 0.46778 0.49704 0.53296 0.69621 0.79140 0.92472 RFO step: Lambda=-2.01235812D-06. 1 2 3 0.00131276 0.00000159 0.00000000 0.00000140 0.00000058 0.00000058 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 A56 A57 A58 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 2.80073 2.76979 2.44245 2.40807 2.59078 1.94999 1.93827 2.71378 2.73615 2.77554 2.83050 2.65833 2.73264 2.69165 2.82483 2.67803 2.81956 2.67812 2.65053 2.85749 2.67598 2.06624 2.07246 2.10811 2.09600 2.66272 2.06775 2.66153 2.06857 2.68138 2.07005 2.06987 2.09880 2.09627 2.08021 1.95168 2.03410 2.04875 2.16948 2.07852 2.10325 2.10134 2.12003 2.10582 2.05728 2.11970 2.08255 2.08087 2.11865 2.08608 2.07845 2.10576 2.09234 2.08509 2.08519 2.10061 2.09373 2.13714 2.07814 2.06790 2.11818 2.11425 2.05076 2.09191 2.06751 2.12374 2.12314 2.07560 2.08432 1.92925 1.88637 1.91240 1.92297 1.92223 1.88983 2.09965 2.05963 2.12390 2.09860 2.06039 2.12420 2.09659 2.09360 2.09299 2.09311 2.09577 2.09430 1.94626 1.93563 1.85563 1.90243 1.91355 1.90974 -3.09060 1.08683 -0.96902 -1.04327 1.08043 -3.12825 0.00412 -3.12565 -2.88481 0.26860 -3.13144 -0.00125 -0.00321 3.12698 3.12112 -0.03228 -0.00713 3.12266 -3.14097 -0.00284 -0.01291 3.12521 -3.13649 0.00497 0.01619 -3.12553 0.01959 -3.13095 -3.13301 -0.00035 -3.10529 0.12811 0.04785 -3.00193 -0.00553 3.13742 3.14043 0.00020 -3.13765 0.00729 -0.00041 -3.13866 -0.00123 3.14060 -3.13855 0.00327 3.14091 -0.00055 -0.00204 3.13968 0.00079 3.14155 -3.13946 0.00130 -0.03031 3.12848 3.01985 -0.10455 -0.90553 1.17826 -3.02129 2.32832 -1.87108 0.21256 -0.00364 3.12067 -3.13600 -0.01168 0.00126 -3.14041 -3.14057 0.00095 -0.00076 3.14059 -3.14149 -0.00014 -0.00026 3.14157 3.14140 0.00005 -0.00024 -0.00012 0.00010 -0.00011 -0.00026 -0.00019 0.00000 -0.00008 0.00006 0.00024 -0.00009 -0.00004 -0.00002 -0.00008 -0.00014 0.00000 -0.00011 0.00000 -0.00009 0.00002 -0.00014 -0.00001 -0.00002 -0.00008 0.00003 -0.00008 -0.00001 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00006 -0.00016 -0.00016 0.00000 0.00010 -0.00013 -0.00008 0.00021 -0.00002 0.00006 -0.00003 -0.00007 0.00001 0.00006 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00026 -0.00023 0.00028 -0.00032 0.00004 -0.00006 -0.00003 0.00009 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00010 0.00003 -0.00007 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00011 0.00004 0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00010 -0.00015 0.00007 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00007 -0.00002 -0.00006 -0.00001 -0.00012 0.00002 -0.00013 0.00001 -0.00006 0.00005 -0.00009 0.00003 0.00001 0.00000 0.00004 0.00002 0.00006 0.00007 0.00002 0.00002 0.00006 0.00003 0.00005 0.00002 0.00010 -0.00003 0.00011 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00007 0.00008 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00004 -0.00002 -0.00006 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00025 -0.00008 -0.00012 -0.00017 -0.00017 -0.00032 0.00006 0.00007 -0.00017 0.00046 -0.00005 -0.00013 -0.00008 -0.00004 -0.00023 -0.00006 0.00004 -0.00004 0.00001 -0.00021 0.00001 0.00000 -0.00003 -0.00011 0.00006 0.00002 -0.00001 0.00008 -0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00005 -0.00032 -0.00057 0.00000 0.00003 -0.00013 -0.00019 0.00033 0.00004 0.00005 -0.00008 0.00024 -0.00038 0.00015 -0.00007 0.00007 0.00000 0.00009 -0.00003 -0.00006 -0.00005 0.00024 -0.00017 0.00032 -0.00044 0.00013 0.00003 -0.00005 0.00001 0.00003 0.00018 -0.00022 -0.00006 0.00014 -0.00008 -0.00015 -0.00007 0.00003 0.00002 0.00005 0.00013 -0.00002 0.00021 -0.00019 -0.00001 0.00020 -0.00019 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00006 0.00011 0.00004 -0.00027 0.00023 -0.00009 -0.00003 0.00059 0.00070 0.00057 0.00009 0.00049 0.00031 -0.00159 -0.00252 0.00058 -0.00035 0.00005 0.00033 0.00018 0.00045 -0.00142 -0.00049 -0.00154 -0.00062 -0.00186 -0.00019 -0.00173 -0.00007 -0.00175 0.00025 -0.00202 -0.00002 0.00009 0.00003 0.00036 0.00029 0.00116 0.00086 0.00025 -0.00005 0.00069 0.00031 0.00059 0.00021 0.00136 -0.00024 0.00146 -0.00014 -0.00015 0.00000 -0.00024 -0.00010 0.00132 -0.00068 0.00169 -0.00031 -0.00014 0.00000 -0.00051 -0.00037 0.00018 0.00007 0.00050 0.00039 -0.00275 -0.00291 -0.00271 -0.00305 -0.00322 -0.00302 -0.00035 -0.00024 -0.00029 -0.00017 0.00001 0.00004 -0.00014 -0.00011 0.00000 0.00007 -0.00014 -0.00007 0.00006 -0.00001 0.00004 -0.00004 -0.00079 -0.00015 0.00011 0.00010 -0.00012 0.00008 -0.00006 -0.00026 0.00015 -0.00020 -0.00009 0.00012 0.00003 -0.00004 0.00010 0.00006 -0.00022 0.00004 -0.00012 0.00032 -0.00019 -0.00003 -0.00001 -0.00002 -0.00001 -0.00013 0.00000 -0.00017 0.00001 -0.00004 -0.00005 -0.00006 -0.00003 -0.00007 -0.00019 -0.00001 -0.00005 -0.00035 0.00004 -0.00004 0.00016 -0.00013 -0.00014 0.00003 0.00011 -0.00058 0.00058 0.00000 0.00000 -0.00003 0.00002 -0.00010 0.00001 0.00009 -0.00002 0.00037 -0.00040 0.00013 -0.00003 -0.00009 -0.00018 0.00001 0.00016 0.00001 -0.00013 0.00012 0.00004 -0.00010 0.00006 0.00047 0.00050 -0.00033 0.00012 -0.00031 -0.00045 -0.00003 -0.00009 0.00012 -0.00002 -0.00010 0.00012 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00005 -0.00017 -0.00003 0.00017 0.00004 -0.00027 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-0.00035 0.00006 -0.00018 -0.00003 0.00020 -0.00010 0.00007 0.00003 -0.00034 0.00020 0.00015 -0.00006 0.00005 0.00002 -0.00002 -0.00002 0.00003 -0.00007 0.00061 -0.00057 0.00045 -0.00047 0.00003 -0.00015 -0.00004 0.00017 0.00004 0.00005 -0.00010 -0.00002 0.00004 -0.00002 0.00032 0.00043 -0.00030 0.00014 -0.00026 -0.00033 -0.00005 0.00012 -0.00007 -0.00004 0.00011 -0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00009 -0.00044 0.00020 0.00009 0.00001 0.00032 -0.00031 0.00001 -0.00033 0.00002 -0.00019 -0.00073 -0.00155 0.00289 0.00207 -0.00084 -0.00009 -0.00162 -0.00087 -0.00084 -0.00003 -0.00006 0.00075 -0.00321 0.00069 -0.00401 -0.00011 -0.00276 0.00245 -0.00350 0.00172 0.00018 -0.00010 0.00091 0.00062 0.00085 0.00124 0.00006 0.00045 0.00162 0.00088 0.00104 0.00031 0.00307 -0.00070 0.00365 -0.00012 -0.00025 0.00004 -0.00081 -0.00052 0.00277 -0.00243 0.00350 -0.00170 -0.00021 0.00016 -0.00093 -0.00057 0.00004 0.00000 -0.00029 -0.00033 0.00023 0.00106 0.00058 0.00060 0.00142 0.00094 -0.00015 -0.00011 0.00014 0.00018 0.00010 0.00018 -0.00021 -0.00013 0.00005 0.00015 -0.00033 -0.00023 0.00000 -0.00010 -0.00008 -0.00018 2.80019 2.76956 2.44244 2.40800 2.59049 1.94975 1.93827 2.71360 2.73613 2.77580 2.83037 2.65831 2.73258 2.69157 2.82471 2.67803 2.81938 2.67811 2.65042 2.85760 2.67580 2.06621 2.07242 2.10798 2.09605 2.66261 2.06774 2.66144 2.06853 2.68133 2.07001 2.06983 2.09874 2.09622 2.08008 1.95135 2.03347 2.04840 2.16955 2.07835 2.10321 2.10154 2.11993 2.10589 2.05732 2.11936 2.08276 2.08102 2.11858 2.08612 2.07847 2.10574 2.09232 2.08512 2.08512 2.10122 2.09316 2.13758 2.07766 2.06794 2.11803 2.11422 2.05093 2.09195 2.06756 2.12364 2.12312 2.07564 2.08430 1.92957 1.88680 1.91210 1.92311 1.92197 1.88951 2.09960 2.05976 2.12383 2.09857 2.06050 2.12412 2.09661 2.09360 2.09298 2.09315 2.09577 2.09427 1.94631 1.93572 1.85518 1.90262 1.91364 1.90974 -3.09028 1.08652 -0.96902 -1.04360 1.08045 -3.12844 0.00339 -3.12720 -2.88193 0.27067 -3.13228 -0.00134 -0.00483 3.12611 3.12028 -0.03231 -0.00718 3.12341 3.13900 -0.00215 -0.01693 3.12511 -3.13926 0.00742 0.01270 -3.12381 0.01977 -3.13105 -3.13210 0.00027 -3.10444 0.12935 0.04791 -3.00148 -0.00391 3.13831 3.14147 0.00051 -3.13457 0.00659 0.00324 -3.13878 -0.00148 3.14064 -3.13936 0.00275 -3.13951 -0.00298 0.00146 3.13798 0.00058 -3.14148 -3.14039 0.00073 -0.03027 3.12848 3.01956 -0.10488 -0.90529 1.17931 -3.02071 2.32892 -1.86966 0.21350 -0.00380 3.12056 -3.13586 -0.01151 0.00136 -3.14023 -3.14078 0.00082 -0.00071 3.14074 3.14137 -0.00036 -0.00026 3.14147 3.14133 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000077 0.007500 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.812840e-06 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 15 20 11 12 7 27 28 6 7 11 12 13 10 9 11 16 12 17 14 15 14 21 22 23 24 18 25 19 26 19 29 30 31 32 33 1.4821 1.4657 1.2925 1.2743 1.371 1.0319 1.0257 1.4361 1.4479 1.4688 1.4978 1.4067 1.4461 1.4244 1.4948 1.4172 1.492 1.4172 1.4026 1.5121 1.4161 1.0934 1.0967 1.1156 1.1092 1.409 1.0942 1.4084 1.0946 1.4189 1.0954 1.0953 1.1106 1.1093 1.1008 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A58 15 7 7 27 6 6 7 5 5 12 4 4 5 9 9 11 8 8 12 7 7 14 2 2 5 3 3 6 6 6 14 10 10 13 1 1 1 10 10 23 8 8 18 9 9 19 16 16 19 17 17 18 1 1 1 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 27 28 28 7 11 11 12 13 13 5 10 10 11 16 16 12 17 17 14 15 15 5 8 8 6 9 9 14 21 21 13 22 22 10 23 24 23 24 24 18 25 25 19 26 26 19 29 29 18 30 30 31 32 33 32 33 33 111.8232 116.5451 117.3845 124.3023 119.0906 120.5071 120.3978 121.4689 120.6544 117.8737 121.4499 119.3216 119.2251 121.3895 119.5234 119.0866 120.6511 119.882 119.4669 119.4726 120.3561 119.9618 122.449 119.0685 118.4822 121.3626 121.1377 117.4997 119.8574 118.4595 121.6811 121.6468 118.9234 119.4226 110.538 108.0813 109.5725 110.1782 110.1355 108.2794 120.3011 118.0082 121.6907 120.241 118.0516 121.7074 120.126 119.9545 119.9195 119.9265 120.079 119.9945 111.5122 110.9036 106.3196 109.0009 109.6383 109.4198 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 20 15 15 15 27 27 28 28 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 12 12 4 4 5 5 11 11 16 16 9 9 16 16 9 9 11 11 8 8 17 17 8 8 12 12 7 7 15 15 7 7 7 14 14 14 6 6 21 21 8 8 25 25 9 9 26 26 16 16 29 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 15 15 15 20 20 20 7 7 7 7 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 10 23 24 31 32 33 5 10 5 10 12 13 12 13 4 10 4 10 2 8 2 8 3 9 3 9 14 21 14 21 14 15 14 15 12 17 12 17 2 5 2 5 18 25 18 25 3 6 3 6 19 26 19 26 13 22 13 22 1 23 24 1 23 24 10 22 10 22 19 29 19 29 18 30 18 30 17 30 17 -177.0783 62.2708 -55.521 -59.7752 61.9039 -179.2354 0.2361 -179.0867 -165.2877 15.3895 -179.4184 -0.0716 -0.1839 179.1629 178.827 -1.8495 -0.4083 178.9152 180.0356 -0.1628 -0.74 179.0616 -179.7078 0.2846 0.9279 -179.0797 1.1223 -179.39 -179.508 -0.0202 -177.9201 7.3401 2.7419 -171.9979 -0.3168 179.7612 179.9337 0.0117 -179.7739 0.4177 -0.0233 -179.8318 -0.0702 179.9429 -179.8255 0.1876 -180.0393 -0.0317 -0.117 179.8906 0.045 -180.0026 -179.8779 0.0745 -1.7364 179.2486 173.0245 -5.9905 -51.883 67.5091 -173.1071 133.403 -107.2049 12.1788 -0.2088 178.8013 -179.6796 -0.6695 0.0722 -179.932 -179.9413 0.0544 -0.0434 179.9427 180.006 -0.0079 -0.0152 179.9987 179.9891 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.720499 0.000000 7.050279 5.343671 0.000000 3.383069 2.593790 6.045954 0.000000 4.457650 2.371552 3.602779 2.467305 0.000000 4.942532 3.617260 2.348925 3.733304 1.396358 0.000000 3.234407 2.832330 4.768417 1.415667 1.400161 2.420850 0.000000 6.890007 2.325273 3.602937 4.365730 2.546187 2.904038 3.824037 0.000000 7.213277 3.587233 2.348896 5.187575 2.903998 2.546240 4.303960 1.396575 0.000000 2.378249 4.225933 4.999229 2.404906 2.420565 2.793690 1.395207 4.966752 5.158950 0.000000 5.586773 1.224559 4.119683 2.889348 1.477233 2.494945 2.487171 1.477182 2.495018 3.769178 0.000000 6.376693 4.119003 1.224718 4.962165 2.494893 1.477230 3.777792 2.495041 1.477229 4.270879 2.894965 0.000000 4.424675 4.789922 2.794797 4.207743 2.420745 1.400062 2.792942 4.303903 3.824040 2.416192 3.777721 2.487153 0.000000 3.194461 5.030176 4.188703 3.690104 2.793679 2.420507 2.416270 5.158914 4.966746 1.393396 4.270872 3.769136 1.395133 0.000000 1.421067 5.206325 6.460594 2.832254 3.802321 4.288614 2.521761 6.321554 6.625529 1.495262 5.008527 5.765659 3.772156 2.482397 0.000000 8.023223 2.756410 4.768410 5.228877 3.823924 4.303820 4.973173 1.399981 2.420878 6.219672 2.487046 3.777757 5.703782 6.525022 7.494914 0.000000 8.572569 4.745457 2.794679 6.560658 4.303697 3.823893 5.703757 2.420816 1.399898 6.524979 3.777652 2.487024 4.973129 6.219595 8.002704 2.793025 0.000000 9.259405 4.150709 4.999222 6.589352 4.966628 5.158831 6.219686 2.420441 2.793651 7.387192 3.769071 4.270841 6.525033 7.517438 8.731020 1.395223 2.416300 0.000000 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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 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 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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|33 H 1S|2S 1.13232 0.85943 0.94359 0.88842 1.02542 1.33734 1.08199 0.21359 0.44870 0.30317 1.13239 0.85929 0.96341 0.85767 1.33846 1.09283 0.98982 0.43455 0.20121 0.36690 1.13245 0.85922 0.97240 0.84798 1.34111 1.09860 0.95988 0.41155 0.20628 0.33952 1.15907 0.83131 0.81641 0.77459 1.00814 0.96064 1.17541 0.22073 0.20407 0.54014 1.17416 0.81369 0.74382 0.44907 0.91116 0.92879 0.83575 -0.02337 -0.15891 0.24774 1.17429 0.81365 0.75445 0.46079 0.92370 0.93508 0.77959 -0.08755 -0.28106 0.21455 1.17437 0.81373 0.76471 0.37634 0.95918 0.85079 0.77316 -0.06432 0.02609 0.17441 1.17429 0.81364 0.75501 0.45683 0.92216 0.93756 0.77944 -0.07928 -0.25542 0.21962 1.17429 0.81365 0.75461 0.45864 0.93015 0.92887 0.78145 -0.03809 -0.27279 0.21830 1.17425 0.81384 0.75304 0.37194 0.90480 0.93145 0.80349 -0.20899 -0.14105 0.21730 1.17445 0.81356 0.78595 0.33372 0.94935 0.87742 0.70985 0.20554 0.11758 0.16965 1.17446 0.81354 0.78748 0.34754 0.94863 0.88375 0.70193 0.30281 0.10217 0.17960 1.17430 0.81395 0.75022 0.55186 0.91979 0.96475 0.75768 0.09223 0.20937 0.21933 1.17437 0.81393 0.75594 0.55455 0.94741 0.93771 0.74082 0.17109 0.06517 0.23450 1.17428 0.81408 0.73783 0.68670 0.89873 0.97146 0.77479 0.11426 0.26364 0.06446 1.17435 0.81394 0.75520 0.54578 0.92421 0.96870 0.73708 0.03828 0.21456 0.21316 1.17435 0.81393 0.75577 0.54710 0.92293 0.97120 0.73441 0.05293 0.19790 0.21063 1.17439 0.81407 0.75753 0.52366 0.94160 0.93767 0.74280 0.07613 0.03056 0.23413 1.17439 0.81407 0.75724 0.52453 0.95157 0.92702 0.74447 0.14830 -0.04499 0.23551 1.17429 0.81432 0.75117 0.64317 0.74252 0.94631 0.97855 0.06215 0.17230 0.22217 0.51432 0.19773 0.51945 0.23087 0.52320 0.28774 0.52170 0.26572 0.51451 0.19500 0.51433 0.19477 0.47762 0.14944 0.50078 0.17842 0.51981 0.23753 0.51973 0.23730 0.52028 0.28210 0.51943 0.27452 0.51706 0.23968 2.5608 1.9922 1.0717 3.4169 -75.9974 -118.0746 -119.6711 -1.4725 5.7466 -0.9933 28.5836 -13.4936 -15.0900 -1.4725 5.7466 -0.9933 18.0772 18.1446 -1.8442 18.5739 34.5822 4.9408 -9.2309 -3.5319 0.9862 -2.5050 -5302.3692 -1546.8863 -215.1621 49.9321 35.5748 -77.0838 -4.0976 -21.4350 -0.8476 -1252.5577 -1220.1801 -301.6125 -20.1206 8.5902 5.6005 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339411 0.000000 7.449439 5.529740 0.000000 2.769226 2.631168 6.141925 0.000000 4.402537 2.421747 3.717812 2.459155 0.000000 5.143136 3.711969 2.419528 3.750375 1.436070 0.000000 2.996448 2.899235 4.905331 1.370981 1.447909 2.486084 0.000000 6.790625 2.404674 3.693512 4.400536 2.546727 2.911644 3.880762 0.000000 7.301310 3.702451 2.411710 5.238674 2.938121 2.556084 4.385939 1.424361 0.000000 2.460802 4.342351 5.102451 2.431535 2.496400 2.852435 1.446050 5.042493 5.240602 0.000000 5.381447 1.292486 4.237904 2.908051 1.468752 2.522105 2.530970 1.494837 2.545846 3.845478 0.000000 6.617421 4.255464 1.274296 5.017362 2.559612 1.497838 3.873434 2.534147 1.492045 4.349316 2.963627 0.000000 4.835413 4.889623 2.823071 4.228401 2.470053 1.406725 2.857794 4.317881 3.831437 2.461046 3.812059 2.488490 0.000000 3.631443 5.126795 4.238852 3.703969 2.844008 2.442856 2.460518 5.190769 4.998818 1.402598 4.312739 3.797456 1.416067 0.000000 1.482082 5.320846 6.570714 2.888126 3.882585 4.358758 2.566644 6.408651 6.718237 1.512119 5.093469 5.854195 3.836533 2.524328 0.000000 7.848658 2.813821 4.865618 5.283150 3.836200 4.328677 5.040290 1.417152 2.454894 6.314044 2.510480 3.827230 5.734993 6.575279 7.601485 0.000000 8.709069 4.863994 2.851724 6.628276 4.355318 3.855557 5.803129 2.459400 1.417198 6.624212 3.838834 2.512966 4.999557 6.270366 8.112288 2.828776 0.000000 9.164496 4.222724 5.091954 6.656536 4.997903 5.195100 6.304514 2.451269 2.830067 7.493752 3.809796 4.322045 6.564798 7.578340 8.849024 1.409049 2.447653 0.000000 9.547545 5.073287 4.259511 7.236201 5.208239 5.006049 6.626628 2.836230 2.450028 7.628092 4.330868 3.809417 6.257212 7.448824 9.074823 2.450654 1.408423 1.418924 0.000000 1.465711 6.625513 8.835112 4.017425 5.833148 6.556113 4.403692 8.212548 8.748615 3.774317 6.777261 8.042864 6.139601 4.833360 2.441303 9.231374 10.159647 10.569843 10.989747 0.000000 5.771217 5.835217 2.455861 5.321654 3.449728 2.154149 3.951028 4.916911 4.135074 3.456272 4.674849 2.652971 1.093407 2.197073 4.718004 6.313683 5.077984 6.959624 6.433620 7.011985 0.000000 3.895768 6.204152 4.883302 4.585607 3.940662 3.432351 3.451988 6.256167 5.965548 2.158225 5.409389 4.663435 2.175733 1.096701 2.713431 7.650982 7.172373 8.616134 8.408289 4.862057 2.529211 0.000000 2.113609 5.427422 7.014663 3.022833 4.222439 4.798849 2.925524 6.651507 7.040040 2.166731 5.313034 6.259596 4.386126 3.173684 1.115564 7.779545 8.428622 9.047202 9.335401 2.695411 5.270221 3.377940 0.000000 2.127952 6.328456 6.846796 3.967462 4.657531 4.852275 3.480044 7.203676 7.342928 2.161352 5.978677 6.310097 4.026219 2.611170 1.109157 8.465745 8.697134 9.654905 9.758681 2.662046 4.716126 2.330060 1.803023 0.000000 7.740311 2.443761 5.815555 5.069143 4.139104 4.928913 5.117509 2.159163 3.434556 6.497892 2.679373 4.691177 6.318856 6.975583 7.648835 1.094208 3.922675 2.191488 3.453541 9.055267 7.020899 8.070504 7.763560 8.596978 0.000000 9.226984 5.820344 2.499282 7.354307 4.965415 4.172403 6.390114 3.438412 2.160034 7.021967 4.703735 2.686653 5.089458 6.456100 8.526504 3.923050 1.094638 3.451774 2.191456 10.671123 4.929931 7.246714 8.882182 8.994887 5.016689 0.000000 3.718272 1.808643 6.296658 1.031892 2.606342 4.030279 2.051550 3.941263 5.001603 3.349950 2.484422 5.081671 4.791524 4.508993 3.917970 4.599594 6.322489 6.003589 6.745114 4.899304 5.866266 5.468190 3.980642 4.997331 4.232667 7.160105 0.000000 1.971922 3.571329 6.947284 1.025690 3.358876 4.531862 2.055534 5.403328 6.206629 2.590750 3.914481 5.883759 4.773531 3.976576 2.495368 6.272179 7.604723 7.651109 8.236076 3.080115 5.851479 4.682405 2.645289 3.562258 6.009622 8.299339 1.819281 0.000000 10.009433 4.872740 6.165031 7.426968 5.968043 6.261989 7.211286 3.443072 3.925487 8.460431 4.683513 5.417450 7.642084 8.619747 9.770720 2.174108 3.439058 1.095421 2.182620 11.387335 8.054037 9.670005 9.933562 10.618375 2.530894 4.360167 6.680822 8.403159 0.000000 10.624010 6.143455 4.921065 8.331456 6.277965 5.982528 7.705244 3.931553 3.442866 8.669839 5.426149 4.686381 7.169974 8.416822 10.130247 3.441819 2.174802 2.183351 1.095328 12.070172 7.237598 9.339734 10.394491 10.784429 4.361412 2.532770 7.833780 9.330679 2.512875 0.000000 2.139091 6.795495 9.228977 4.194635 6.136940 6.919730 4.692755 8.482925 9.071823 4.133254 7.023764 8.407923 6.546619 5.242977 2.721185 9.461894 10.488112 10.819149 11.284829 1.110639 7.438156 5.285857 2.498106 3.024430 9.237910 11.027252 5.032372 3.278848 11.612130 12.371572 0.000000 2.130516 7.462943 9.049708 4.864651 6.384878 6.904324 5.006168 8.849824 9.240799 4.101857 7.470636 8.387471 6.274324 4.900515 2.728354 9.955489 10.634578 11.252356 11.560920 1.109300 7.024400 4.684914 3.116398 2.473576 9.868884 11.051698 5.806859 4.006258 12.120314 12.623481 1.807298 0.000000 2.065627 6.837513 9.474421 4.346219 6.335924 7.169069 4.936384 8.578035 9.217316 4.525221 7.130969 8.622564 6.872702 5.639479 3.365430 9.498068 10.618332 10.854875 11.364706 1.100800 7.774200 5.744725 3.669848 3.662788 9.232602 11.187417 5.093903 3.344699 11.613990 12.447160 1.807501 1.803972 0.000000 0.8024214 0.1945960 0.1580489 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= 217 217 217 217 217 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 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= 10731 NPrTT= 55737 LenC2= 9338 LenP2D= 30467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.44D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.480156517796 -896.575635221429 -0.095478703633 -896.671132639725 -0.095497418297 -896.121617870678 0.549514769047 -896.731139730787 -0.609521860109 -896.776563077707 -0.045423346920 -896.777116218996 -0.000553141289 -896.777156833855 -0.000040614859 -896.777177144144 -0.000020310289 -896.777179542001 -0.000002397857 -896.777138904376 0.000040637625 -896.777138887783 0.000000016594 -896.777139078342 -0.000000190559 -896.777139256142 -0.000000177800 -896.777139268366 -0.000000012224 -896.777139268691 -0.000000000325 -896.777139268744 -0.000000000053 -896.777139268780 -0.000000000036 -896.777139269 18 8.938917947076e+02 -5.006553175378e+03 1.759013268400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 4160749568 MDV= 3831574835 LenX= 3831574835 LenY= 3831523318 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00749868e+00 7.83805597e-01 4.21623604e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011839374 0.002234293 -0.029249770 0.016464005 0.082229383 0.004662024 -0.016215830 -0.069046477 -0.003502417 -0.004129423 -0.022032496 -0.000767555 -0.022099470 0.019083154 0.000401384 0.000205648 -0.010856117 0.000133850 0.021004525 0.056480498 0.001078407 0.003966819 0.003957711 -0.000102862 -0.000084062 -0.007560916 -0.000174600 0.024038843 -0.015266393 0.003430671 -0.009221189 -0.063013327 -0.002996839 0.010451923 0.040841187 0.002272376 -0.003919212 -0.013531491 -0.001344988 -0.000978385 -0.000926744 0.000276109 -0.004626749 -0.011872263 0.016534914 -0.004936534 0.011042040 -0.000033895 -0.009256164 -0.007769030 -0.000935590 -0.004050218 0.011390152 0.000008662 -0.009026720 -0.008875764 -0.000951382 0.011970562 0.003254653 -0.006797724 -0.006857827 -0.003129951 -0.000661892 0.005921381 -0.001574470 0.000531270 -0.000026549 0.011199389 0.006081286 0.003914640 -0.008195304 0.006122541 0.006912621 0.003371608 0.000664844 0.004500656 -0.006228356 0.000149992 -0.013198072 0.002391561 -0.001308600 0.006960574 -0.003960637 -0.000774019 -0.004371219 0.004529237 -0.000224551 -0.005873450 -0.002175966 -0.000560094 0.005249598 0.009335499 0.006912101 0.008817753 -0.005441813 0.006719993 0.000330900 0.000117151 -0.005593645 0.082229383 0.016687562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.808091562542 -896.808169499194 -0.000077936652 -896.808160102711 0.000009396483 -896.808170675560 -0.000010572849 -896.808170863834 -0.000000188274 -896.808170990618 -0.000000126784 -896.808170995400 -0.000000004781 -896.808170995855 -0.000000000456 -896.808170995942 -0.000000000087 -896.808170995970 -0.000000000027 -896.808170995955 0.000000000015 -896.808170996 11 8.924604858630e+02 -4.967737714602e+03 1.740561591489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 4160749568 MDV= 3831574835 LenX= 3831574835 LenY= 3831523318 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.788362 -18.753463 -18.752290 -14.004886 -9.989366 -9.988852 -9.970586 -9.968547 -9.955093 -9.931454 -9.928935 -9.928027 -9.927363 -9.925009 -9.924639 -9.922520 -9.921787 -9.917420 -9.916460 -9.910659 -0.953204 -0.945539 -0.942891 -0.852300 -0.798007 -0.781062 -0.737922 -0.705189 -0.694354 -0.680010 -0.659247 -0.616697 -0.606364 -0.584991 -0.571295 -0.542229 -0.520042 -0.510503 -0.485876 -0.468793 -0.450149 -0.445805 -0.435497 -0.432737 -0.422903 -0.416811 -0.408374 -0.396086 -0.392257 -0.388235 -0.383909 -0.371883 -0.364206 -0.358904 -0.350766 -0.342961 -0.340965 -0.330172 -0.319122 -0.313468 -0.308059 -0.292449 -0.282235 -0.243747 -0.239385 -0.237611 -0.230255 -0.213456 -0.204446 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1.006289 1.018385 1.032549 1.040644 1.050023 1.062245 1.107671 1.117030 1.127553 1.135089 1.161640 1.172826 1.183251 1.212382 1.219501 1.222166 1.232100 1.246844 1.282726 1.315448 1.327998 1.431868 1.461974 1.481676 1.659595 1.692731 1.732933 22.251277 22.438872 22.494768 22.504310 22.559873 22.569681 22.582742 22.603942 22.634907 22.660154 22.700467 22.709246 22.722781 22.747929 22.782683 22.794939 31.512254 41.494798 41.540886 41.571730 29.118670 29.117420 29.117115 22.044850 15.954076 15.954582 15.954994 15.958075 15.958800 15.953715 15.951983 15.952272 15.951835 15.951970 15.954222 15.955508 15.955648 15.953820 15.953844 15.953387 2.475781 2.573277 2.567860 1.881515 1.570746 1.586787 1.606787 1.612552 1.696860 1.721980 1.652065 1.735423 1.628525 1.576365 1.479528 1.583661 1.489746 1.502206 1.262462 1.439746 1.564740 1.421645 1.487903 1.434668 1.370439 1.372787 1.434073 1.372588 1.169031 1.265221 1.263659 1.489150 2.178673 1.796311 1.409116 1.303825 1.330773 1.520107 1.620170 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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 -18.78836 -18.75346 -18.75229 -14.00489 -9.98937 -9.98885 -9.97059 -9.96855 -9.95509 -9.93145 -9.92894 -9.92803 -9.92736 -9.92501 -9.92464 -9.92252 -9.92179 -9.91742 -9.91646 -9.91066 -0.95320 -0.94554 -0.94289 -0.85230 -0.79801 -0.78106 -0.73792 -0.70519 -0.69435 -0.68001 -0.65925 -0.61670 -0.60636 -0.58499 -0.57130 -0.54223 -0.52004 -0.51050 -0.48588 -0.46879 -0.45015 -0.44580 -0.43550 -0.43274 -0.42290 -0.41681 -0.40837 -0.39609 -0.39226 -0.38823 -0.38391 -0.37188 -0.36421 -0.35890 -0.35077 -0.34296 -0.34097 -0.33017 -0.31912 -0.31347 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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 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 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 N 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 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|33 H 1S|2S 1.13240 0.85940 0.94333 0.91793 1.01778 1.20166 1.18509 0.26240 0.38711 0.39723 1.13250 0.85922 0.96587 0.88602 1.31691 1.05360 1.00276 0.44514 0.23753 0.39156 1.13254 0.85915 0.97588 0.86790 1.32728 1.06920 0.96485 0.41569 0.23067 0.35494 1.15911 0.83122 0.82224 0.78396 1.03550 0.97531 1.12823 0.24373 0.18785 0.49160 1.17423 0.81377 0.73851 0.49646 0.89374 0.90840 0.83684 -0.06315 -0.15490 0.25891 1.17435 0.81371 0.75127 0.49767 0.91241 0.92090 0.77212 -0.09641 -0.30598 0.22323 1.17442 0.81376 0.76368 0.40911 0.93521 0.86208 0.75784 -0.04558 0.00780 0.17653 1.17435 0.81370 0.75231 0.49215 0.91114 0.92411 0.77142 -0.08674 -0.25261 0.22280 1.17434 0.81370 0.75155 0.49475 0.92279 0.91144 0.77649 -0.05465 -0.27945 0.22395 1.17431 0.81393 0.75179 0.39604 0.88417 0.92061 0.80053 -0.17448 -0.16480 0.22329 1.17454 0.81363 0.78010 0.38595 0.93473 0.85592 0.70354 0.18911 0.09996 0.18827 1.17456 0.81360 0.78335 0.40136 0.93417 0.86670 0.68650 0.32237 0.09240 0.19213 1.17434 0.81398 0.74968 0.57116 0.91178 0.95940 0.75325 0.10643 0.19507 0.22070 1.17440 0.81397 0.75250 0.57909 0.93805 0.92787 0.74338 0.18894 0.08868 0.24724 1.17440 0.81407 0.73879 0.69124 0.89902 0.86403 0.83196 0.11045 0.19157 0.13423 1.17438 0.81396 0.75512 0.56218 0.91818 0.96104 0.73120 0.04117 0.20800 0.21729 1.17439 0.81396 0.75570 0.56265 0.91446 0.96521 0.72903 0.05986 0.18889 0.21443 1.17443 0.81411 0.75708 0.53924 0.93328 0.92726 0.73798 0.06875 0.03753 0.23991 1.17442 0.81411 0.75658 0.53962 0.94570 0.91385 0.74104 0.14728 -0.04182 0.23929 1.17437 0.81434 0.74882 0.66327 0.71273 0.95139 0.96438 0.06012 0.20388 0.19991 0.50966 0.19894 0.51593 0.24618 0.50973 0.26900 0.51518 0.26606 0.50991 0.19830 0.51003 0.20019 0.46426 0.15874 0.47690 0.16608 0.51527 0.24766 0.51520 0.24706 0.51188 0.27977 0.51218 0.27377 0.51300 0.24638 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.304324 -0.291124 -0.198113 -0.658743 0.097191 0.336723 0.145138 0.277370 0.265095 0.374604 -0.125757 -0.267125 -0.455800 -0.454123 -0.449744 -0.382523 -0.378580 -0.229569 -0.230085 -0.493222 0.291391 0.237896 0.221269 0.218763 0.291784 0.289771 0.377004 0.357017 0.237063 0.237738 0.208351 0.214050 0.240613 0.00000 1.57557898e+00 5.09762662e-01 2.83466601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0047 1.2957 0.7205 4.2703 -70.2300 -121.1034 -119.9481 -4.6029 4.8422 -0.5774 33.5305 -17.3429 -16.1876 -4.6029 4.8422 -0.5774 62.5668 13.4625 2.2784 22.6104 35.3192 5.9018 -4.7954 -1.7736 -4.0285 -3.5554 -5158.8391 -1704.5273 -182.0169 -2.5853 34.8808 -166.9848 66.0037 -4.1238 77.1460 -1282.5930 -1240.4933 -314.3611 -4.9862 0.4148 -10.3718 0 -896.808171 6.543E-9 9.673E-5 24.929094,-12.8940189,-12.0350751,-3.4221201,3.6000814,-0.4293058 C01 [X(C16H13N1O3)] 1.575579 0.5097627 0.2834666 @ 0.000050154 -0.000116931 0.000055868 -0.000225100 0.000168668 0.000207995 0.000046669 0.000090153 -0.000148259 -0.000083975 0.000023247 0.000108550 0.000012870 -0.000063695 0.000140913 0.000050211 -0.000024382 -0.000164522 0.000053614 0.000009114 0.000085536 0.000023029 0.000095386 0.000096360 0.000093591 -0.000044980 -0.000143853 -0.000067921 0.000133617 -0.000060703 -0.000042331 -0.000199601 -0.000399913 -0.000038510 0.000110922 0.000429750 0.000058446 0.000064988 -0.000028430 -0.000003304 -0.000004633 0.000007807 0.000068690 0.000221124 -0.000058990 -0.000023410 -0.000000470 0.000033617 -0.000014939 -0.000000462 -0.000031538 0.000052950 0.000006286 -0.000002103 0.000040271 -0.000020711 0.000014000 0.000005252 -0.000071252 0.000109958 0.000027192 0.000003149 -0.000018938 -0.000024710 0.000009265 -0.000010215 0.000008470 -0.000097878 -0.000049600 0.000027142 -0.000019288 -0.000001775 -0.000029263 0.000001575 0.000005418 -0.000020286 0.000030670 -0.000007005 0.000048141 -0.000233952 -0.000105466 -0.000001245 -0.000049970 -0.000038324 0.000007727 -0.000012677 0.000001855 0.000014976 0.000014212 0.000004575 -0.000024124 -0.000002073 -0.000036218 -0.000020303 0.000024719 -0.000021335 -0.000069975 -0.000044143 0.000024982 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000041932 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14063.inp" -scrdir="/scratch/" chk=000041932-Freq.chk nprocshared=8 mem=31GB #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 000041932 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000476 0.000108 0.055976 0.017340 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.159656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.9074542344 226 532 226 70 70 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339412 0.000000 7.449439 5.529740 0.000000 2.769226 2.631169 6.141925 0.000000 4.402538 2.421747 3.717812 2.459155 0.000000 5.143136 3.711969 2.419528 3.750375 1.436070 0.000000 2.996447 2.899235 4.905332 1.370980 1.447909 2.486084 0.000000 6.790625 2.404673 3.693512 4.400535 2.546726 2.911644 3.880762 0.000000 7.301310 3.702451 2.411710 5.238673 2.938121 2.556084 4.385940 1.424361 0.000000 2.460801 4.342351 5.102451 2.431535 2.496400 2.852435 1.446050 5.042493 5.240602 0.000000 5.381446 1.292486 4.237904 2.908050 1.468751 2.522105 2.530971 1.494838 2.545847 3.845478 0.000000 6.617421 4.255464 1.274296 5.017362 2.559611 1.497838 3.873434 2.534147 1.492045 4.349316 2.963628 0.000000 4.835412 4.889623 2.823071 4.228400 2.470052 1.406725 2.857794 4.317881 3.831437 2.461046 3.812059 2.488490 0.000000 3.631443 5.126795 4.238852 3.703969 2.844008 2.442856 2.460518 5.190768 4.998818 1.402599 4.312739 3.797456 1.416067 0.000000 1.482083 5.320846 6.570714 2.888126 3.882585 4.358757 2.566643 6.408651 6.718237 1.512118 5.093469 5.854195 3.836533 2.524328 0.000000 7.848658 2.813821 4.865618 5.283150 3.836200 4.328677 5.040291 1.417153 2.454895 6.314045 2.510480 3.827230 5.734994 6.575280 7.601485 0.000000 8.709069 4.863994 2.851724 6.628276 4.355318 3.855558 5.803130 2.459400 1.417198 6.624213 3.838834 2.512967 4.999557 6.270366 8.112288 2.828777 0.000000 9.164496 4.222723 5.091954 6.656536 4.997903 5.195100 6.304515 2.451270 2.830067 7.493753 3.809797 4.322045 6.564798 7.578340 8.849024 1.409048 2.447653 0.000000 9.547545 5.073287 4.259510 7.236200 5.208239 5.006049 6.626628 2.836230 2.450028 7.628092 4.330869 3.809417 6.257211 7.448824 9.074823 2.450654 1.408423 1.418924 0.000000 1.465711 6.625514 8.835112 4.017426 5.833149 6.556113 4.403692 8.212548 8.748615 3.774317 6.777261 8.042864 6.139601 4.833360 2.441303 9.231375 10.159648 10.569843 10.989748 0.000000 5.771218 5.835217 2.455861 5.321654 3.449729 2.154150 3.951028 4.916911 4.135074 3.456273 4.674850 2.652972 1.093408 2.197073 4.718004 6.313684 5.077985 6.959625 6.433621 7.011985 0.000000 3.895768 6.204153 4.883302 4.585607 3.940662 3.432351 3.451988 6.256167 5.965548 2.158225 5.409389 4.663435 2.175734 1.096701 2.713431 7.650983 7.172374 8.616134 8.408289 4.862056 2.529211 0.000000 2.113609 5.427422 7.014663 3.022833 4.222439 4.798849 2.925523 6.651507 7.040040 2.166731 5.313034 6.259596 4.386126 3.173684 1.115563 7.779545 8.428622 9.047202 9.335401 2.695411 5.270221 3.377940 0.000000 2.127953 6.328457 6.846796 3.967462 4.657532 4.852274 3.480043 7.203676 7.342927 2.161351 5.978676 6.310097 4.026219 2.611170 1.109157 8.465745 8.697134 9.654905 9.758681 2.662046 4.716126 2.330059 1.803024 0.000000 7.740311 2.443761 5.815554 5.069142 4.139103 4.928912 5.117510 2.159163 3.434556 6.497892 2.679373 4.691176 6.318856 6.975583 7.648835 1.094208 3.922675 2.191487 3.453541 9.055267 7.020899 8.070504 7.763559 8.596977 0.000000 9.226983 5.820344 2.499282 7.354306 4.965415 4.172403 6.390114 3.438411 2.160034 7.021968 4.703735 2.686652 5.089458 6.456100 8.526503 3.923049 1.094637 3.451774 2.191456 10.671123 4.929931 7.246714 8.882181 8.994887 5.016688 0.000000 3.718272 1.808644 6.296658 1.031891 2.606343 4.030279 2.051550 3.941264 5.001604 3.349950 2.484422 5.081671 4.791524 4.508993 3.917970 4.599595 6.322490 6.003589 6.745114 4.899304 5.866266 5.468190 3.980641 4.997330 4.232667 7.160105 0.000000 1.971922 3.571330 6.947285 1.025690 3.358876 4.531862 2.055534 5.403328 6.206629 2.590750 3.914481 5.883759 4.773531 3.976577 2.495368 6.272180 7.604724 7.651109 8.236076 3.080116 5.851480 4.682405 2.645289 3.562258 6.009622 8.299339 1.819281 0.000000 10.009433 4.872740 6.165031 7.426968 5.968043 6.261989 7.211286 3.443073 3.925487 8.460432 4.683514 5.417450 7.642084 8.619747 9.770720 2.174108 3.439058 1.095421 2.182620 11.387336 8.054038 9.670005 9.933561 10.618375 2.530894 4.360166 6.680822 8.403159 0.000000 10.624010 6.143455 4.921065 8.331455 6.277965 5.982528 7.705245 3.931553 3.442866 8.669839 5.426149 4.686380 7.169974 8.416821 10.130246 3.441818 2.174802 2.183351 1.095328 12.070172 7.237598 9.339734 10.394490 10.784428 4.361411 2.532770 7.833780 9.330679 2.512875 0.000000 2.139091 6.795495 9.228977 4.194636 6.136940 6.919729 4.692754 8.482924 9.071822 4.133253 7.023764 8.407923 6.546618 5.242977 2.721184 9.461894 10.488112 10.819149 11.284829 1.110639 7.438156 5.285856 2.498106 3.024430 9.237909 11.027252 5.032372 3.278848 11.612130 12.371571 0.000000 2.130516 7.462943 9.049708 4.864652 6.384878 6.904324 5.006167 8.849824 9.240799 4.101856 7.470636 8.387471 6.274324 4.900515 2.728354 9.955489 10.634578 11.252357 11.560920 1.109299 7.024400 4.684913 3.116398 2.473577 9.868884 11.051698 5.806859 4.006258 12.120315 12.623481 1.807297 0.000000 2.065627 6.837513 9.474421 4.346219 6.335924 7.169068 4.936384 8.578035 9.217316 4.525220 7.130968 8.622564 6.872702 5.639479 3.365430 9.498069 10.618333 10.854876 11.364707 1.100800 7.774200 5.744725 3.669848 3.662789 9.232602 11.187416 5.093902 3.344699 11.613991 12.447160 1.807501 1.803972 0.000000 C16H13NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,10,9,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s8;s7;s2s5s8;s3s6s9;s6;s10s13;s1s10;s8;s9;s16;s17s18;s1;s13;s14;s15;s15;s16;s17;s4;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8024214 0.1945960 0.1580489 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= 10731 NPrTT= 55737 LenC2= 9338 LenP2D= 30467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.44D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.530855770903 -896.610312635277 -0.079456864374 -896.666827973540 -0.056515338263 -896.271103092198 0.395724881342 -896.780011173329 -0.508908081131 -896.806507162860 -0.026495989531 -896.808190655787 -0.001683492927 -896.808270460128 -0.000079804341 -896.808288461028 -0.000018000900 -896.808294595222 -0.000006134194 -896.808136402970 0.000158192252 -896.808135339286 0.000001063684 -896.808136758165 -0.000001418879 -896.808136767341 -0.000000009176 -896.808136805867 -0.000000038526 -896.808136808746 -0.000000002879 -896.808136808828 -0.000000000082 -896.808136808869 -0.000000000041 -896.808136808874 -0.000000000005 -896.808136809 19 8.924606687645e+02 -4.967738028466e+03 1.740561768658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 4160749568 MDV= 3831574463 LenX= 3831574463 LenY= 3831522946 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= 25651 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= 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.48D+03 3.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.89D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.02D+00 1.04D-01. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.10D-04 2.50D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.31D-07 2.47D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.15D-11 2.70D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.66D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.384 -9.102 214.616 -7.001 -2.137 83.012 676.411 4.430 566.893 -21.527 -12.208 130.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1827.600S Mon May 8 22:08:18 2017 -18.78836 -18.75347 -18.75229 -14.00488 -9.98937 -9.98885 -9.97059 -9.96855 -9.95509 -9.93146 -9.92893 -9.92802 -9.92736 -9.92500 -9.92464 -9.92251 -9.92178 -9.91741 -9.91645 -9.91065 -0.95320 -0.94554 -0.94289 -0.85230 -0.79800 -0.78105 -0.73792 -0.70519 -0.69435 -0.68001 -0.65925 -0.61670 -0.60636 -0.58499 -0.57130 -0.54223 -0.52004 -0.51050 -0.48587 -0.46879 -0.45015 -0.44580 -0.43550 -0.43273 -0.42290 -0.41681 -0.40837 -0.39608 -0.39225 -0.38824 -0.38391 -0.37188 -0.36421 -0.35890 -0.35077 -0.34296 -0.34096 -0.33017 -0.31912 -0.31346 -0.30806 -0.29245 -0.28223 -0.24375 -0.23939 -0.23761 -0.23026 -0.21346 -0.20445 -0.18971 -0.12978 -0.08234 -0.05424 -0.03628 0.00254 0.01394 0.03809 0.07527 0.08520 0.09286 0.10010 0.10308 0.11752 0.12215 0.12519 0.12991 0.13659 0.14474 0.15170 0.15542 0.15965 0.16560 0.17279 0.18261 0.19435 0.19558 0.20327 0.20589 0.21122 0.22142 0.22729 0.22954 0.23693 0.24789 0.25610 0.26458 0.26684 0.27257 0.27687 0.28195 0.28603 0.29139 0.29864 0.30436 0.30661 0.31837 0.32057 0.32929 0.33734 0.34427 0.34946 0.35082 0.35951 0.36445 0.37114 0.37291 0.37907 0.38268 0.38615 0.38894 0.39819 0.40459 0.40703 0.41700 0.42204 0.42897 0.43984 0.46923 0.47334 0.48472 0.48615 0.49507 0.49843 0.50815 0.51827 0.53446 0.54432 0.55137 0.56244 0.57375 0.58058 0.60691 0.61907 0.62281 0.62938 0.64461 0.67003 0.68406 0.69226 0.72115 0.74532 0.76638 0.76824 0.78310 0.81758 0.82989 0.83816 0.86554 0.87041 0.87414 0.89439 0.90322 0.91500 0.92820 0.94953 0.96181 0.98053 0.99402 1.00167 1.00630 1.01840 1.03255 1.04064 1.05003 1.06227 1.10768 1.11704 1.12757 1.13510 1.16164 1.17281 1.18326 1.21240 1.21950 1.22217 1.23209 1.24683 1.28271 1.31545 1.32798 1.43187 1.46197 1.48167 1.65960 1.69272 1.73293 22.25128 22.43888 22.49477 22.50431 22.55988 22.56969 22.58275 22.60394 22.63491 22.66016 22.70047 22.70925 22.72279 22.74793 22.78269 22.79494 31.51226 41.49479 41.54088 41.57173 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.304316 -0.291134 -0.198129 -0.658730 0.097422 0.336718 0.145206 0.277288 0.265353 0.374525 -0.125741 -0.267112 -0.455904 -0.454311 -0.449789 -0.382607 -0.378716 -0.229547 -0.230094 -0.493128 0.291420 0.237926 0.221294 0.218777 0.291815 0.289791 0.377018 0.356996 0.237047 0.237737 0.208314 0.214018 0.240593 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 N C C C C C C C C C C C C C C C C -0.304316 -0.291134 -0.198129 0.075284 0.097422 0.336718 0.145206 0.277288 0.265353 0.374525 -0.125741 -0.267112 -0.164483 -0.216385 -0.009718 -0.090792 -0.088925 0.007500 0.007643 0.169797 0.00000 -1.59584378e+00 -4.06651614e-01 3.31835742e-01 3.43383692e+02 -9.10174965e+00 2.14616447e+02 -7.00050266e+00 -2.13749702e+00 8.30124925e+01 -1.0361 -0.0008 -0.0006 -0.0005 6.6110 13.8664 38.7467 59.7008 86.8690 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 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|A|A|A 38.6988 59.7004 86.8647 97.9527 118.1432 137.3089 160.7314 183.1871 206.0472 228.7888 261.6029 264.6320 282.0623 326.3719 346.6940 383.2321 392.2708 413.6817 422.0169 443.0522 462.5443 478.8272 503.4029 570.4244 575.4399 601.9142 651.1230 672.5646 680.3216 724.9817 742.9079 750.5212 767.3353 804.8072 808.6442 830.4741 843.9172 874.3099 887.7483 891.2331 940.6369 964.9745 976.6918 990.3620 997.7793 1014.2829 1026.9249 1035.0168 1043.5394 1087.0536 1117.7409 1148.1097 1153.4384 1165.2443 1174.9691 1201.0286 1206.1837 1226.9546 1258.4717 1299.1513 1310.6726 1347.7654 1366.2947 1393.1022 1410.2083 1429.4419 1434.8483 1448.2841 1454.5199 1459.2725 1463.4713 1470.2815 1477.5928 1518.3634 1539.5818 1571.4701 1580.9049 1595.2840 1610.7828 1616.2003 2905.7387 2937.6466 2991.3627 3018.0186 3112.2492 3125.8364 3133.9779 3150.1827 3162.5317 3169.8972 3171.2454 3308.5103 3502.8693 5.3282 4.5818 3.4166 4.2782 2.5040 5.2834 5.2461 5.5655 3.2707 1.4869 5.0379 4.9244 4.3754 4.3287 4.4778 6.5356 6.7246 8.8002 3.3351 5.3963 6.2090 5.4268 3.9117 4.9188 6.2379 5.5758 6.6090 4.5628 5.1646 2.5519 1.5762 2.2655 5.0006 2.0775 3.2155 1.2467 1.6832 3.6244 6.9197 2.0014 2.0673 2.2422 2.1007 1.8612 1.4007 1.3668 3.6400 3.1219 2.9040 2.2433 1.2748 1.4010 1.6246 1.4613 1.4039 1.6180 1.2935 2.3937 1.6131 1.9951 3.0743 4.2782 1.5881 6.6463 3.7965 3.2430 1.4089 3.2900 2.4317 1.1068 1.1058 2.6113 1.0937 5.5874 8.2516 2.0757 6.1726 2.6124 6.8553 6.9431 1.0630 1.0342 1.0966 1.1029 1.0985 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