Gaussian 09 GINC-KIMIK2106 CBGUSER 000151618 EM64L-G09RevD.01 2-Sep-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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6711.inp" -scrdir="/scratch/" chk=000151618.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151618 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 2 3 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 11 12 15 33 7 20 23 6 7 11 12 13 9 10 11 16 14 15 12 17 14 21 22 24 25 18 26 19 27 19 28 29 30 31 32 1.2245 1.2249 1.421 0.9723 1.416 1.4272 1.017 1.3964 1.4 1.4772 1.4773 1.4 1.3952 1.3965 1.4772 1.4 1.3934 1.4954 1.4772 1.4001 1.3951 1.0867 1.0871 1.0964 1.0948 1.3952 1.0867 1.3952 1.0867 1.3936 1.0861 1.0861 1.0935 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 7 5 5 12 4 4 5 10 10 11 7 7 14 8 8 12 1 1 5 2 2 6 6 6 14 9 9 13 3 3 3 9 9 24 8 8 18 10 10 19 16 16 19 17 17 18 4 4 4 30 30 31 3 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 33 20 23 23 7 11 11 12 13 13 5 9 9 11 16 16 14 15 15 12 17 17 5 8 8 6 10 10 14 21 21 13 22 22 9 24 25 24 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 107.0769 122.7045 112.8195 114.6889 119.9164 120.484 119.5996 120.4757 119.9179 119.6064 122.3899 117.6261 119.984 120.4759 119.9179 119.6061 120.0945 121.46 118.4454 120.4829 119.9192 119.5979 122.4947 118.4644 119.0408 120.4797 120.4797 119.0406 119.9754 121.327 118.6975 120.1118 120.8144 119.0737 109.2411 108.3629 109.3947 110.5941 112.5869 106.5508 119.9802 121.4906 118.5292 119.9792 121.3422 118.6785 120.1035 119.9439 119.9525 120.0998 119.9518 119.9484 111.4844 111.7891 109.8958 108.1574 107.4806 107.8668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 33 33 33 20 20 23 23 7 7 7 23 23 23 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 10 10 16 16 10 10 11 11 7 7 15 15 7 7 7 14 14 14 8 8 17 17 8 8 12 12 6 6 21 21 8 8 26 26 10 10 27 27 16 16 28 28 3 3 3 4 4 4 4 4 4 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 9 9 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 7 7 7 7 20 20 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 9 24 25 5 9 5 9 30 31 32 30 31 32 12 13 12 13 4 9 4 9 1 8 1 8 2 10 2 10 14 21 14 21 14 15 14 15 12 17 12 17 1 5 1 5 18 26 18 26 13 22 13 22 3 24 25 3 24 25 2 6 2 6 19 27 19 27 9 22 9 22 19 28 19 28 18 29 18 29 17 29 17 29 179.3919 58.8344 -56.9551 89.9228 -90.0652 -54.0468 125.9652 66.0072 -55.1915 -174.9311 -150.6283 88.1731 -31.5666 179.949 -0.0238 -0.0393 179.9879 -179.9921 -0.0044 -0.0037 179.984 -179.8769 0.0254 0.1348 -179.9629 -179.8975 0.0343 0.0754 -179.9928 0.0259 179.9699 -179.9472 -0.0031 -179.981 -0.0116 0.0307 -179.9999 0.0021 179.9903 179.998 -0.0138 179.8998 -0.0065 -0.0961 179.9976 0.0173 -179.9923 -179.9868 0.0036 -0.0287 -179.8598 -179.999 0.1699 90.0229 -150.7936 -31.7219 -90.0072 29.1763 148.248 179.9165 -0.0153 -0.0718 179.9964 -0.0059 179.9971 179.9824 -0.0146 0.0004 179.8344 -179.9451 -0.1111 -0.001 179.9843 -179.9917 -0.0064 0.0222 -179.9903 -179.9807 0.0068 -0.0188 179.9937 179.996 0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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= 9561 LenP2D= 31558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00275 0.00890 0.01016 0.01224 0.01383 0.01572 0.01624 0.01691 0.01786 0.01824 0.01879 0.02092 0.02100 0.02116 0.02120 0.02121 0.02146 0.02156 0.02160 0.02165 0.02405 0.03357 0.04392 0.04773 0.05683 0.07116 0.07499 0.07808 0.08228 0.11325 0.14068 0.15103 0.15739 0.15935 0.15994 0.15997 0.16000 0.16001 0.16106 0.16243 0.16762 0.17309 0.21999 0.22437 0.22519 0.22570 0.22842 0.24371 0.24518 0.24755 0.24879 0.24985 0.25009 0.25028 0.26368 0.30414 0.32812 0.33126 0.33430 0.33970 0.34174 0.34265 0.34494 0.34621 0.34691 0.35157 0.35181 0.35200 0.35203 0.35263 0.35271 0.36599 0.38601 0.40015 0.41126 0.41897 0.41939 0.42414 0.45021 0.45396 0.45626 0.45862 0.46055 0.46216 0.46463 0.46843 0.47950 0.52743 0.60213 0.86393 0.90971 1.02472 RFO step: Lambda=-1.73224145D-07. 1 2 3 0.00186222 0.00000157 0.00000000 0.00000135 0.00000031 0.00000031 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 D81 D82 D83 2.45481 2.40776 2.81427 1.87541 2.59384 2.77135 1.97863 2.71275 2.77318 2.77319 2.83531 2.65399 2.74599 2.68896 2.82059 2.67898 2.65766 2.85959 2.81217 2.67779 2.66691 2.06569 2.07230 2.09266 2.09264 2.66231 2.06717 2.66114 2.06838 2.68167 2.06999 2.06974 2.08597 2.08601 2.09515 1.89817 2.26766 1.95626 2.05426 2.08970 2.08018 2.11326 2.13304 2.10571 2.04443 2.04583 2.17476 2.06258 2.12154 2.08438 2.07726 2.07721 2.17041 2.03506 2.09661 2.09558 2.09100 2.14131 2.05926 2.08261 2.11486 2.11597 2.05236 2.08434 2.07108 2.12764 2.14565 2.05885 2.07863 1.90915 1.91115 1.91816 1.89009 1.94877 1.88593 2.09907 2.06088 2.12324 2.09706 2.06095 2.12518 2.09799 2.09269 2.09251 2.09229 2.09638 2.09451 1.94360 1.88167 1.95990 1.89572 1.90686 1.87360 2.91167 0.84291 -1.22615 2.98395 -0.16460 -0.04599 3.08865 -0.58198 -2.65993 1.56289 2.44273 0.36478 -1.69559 3.13488 -0.00308 0.00369 -3.13426 -3.10738 0.04070 0.02360 -3.11150 -3.13900 0.00291 0.01314 -3.12813 3.13618 -0.00728 -0.00894 3.13080 -0.02380 3.13418 3.12125 -0.00395 3.09695 -0.08001 -0.05166 3.05458 0.00225 -3.13942 3.14117 -0.00050 3.13592 -0.00597 -0.00300 3.13828 0.00131 -3.14061 3.14030 -0.00163 0.02631 -3.12667 -3.08264 0.04757 1.42806 -2.77331 -0.69900 -1.74811 0.33370 2.40802 -3.13928 0.00417 0.00239 -3.13734 -0.00055 3.14137 3.14097 -0.00029 0.01228 -3.11780 3.13693 0.00685 -0.00108 3.14032 3.14085 -0.00093 0.00078 -3.14061 -3.14115 0.00064 0.00003 3.14143 -3.14137 0.00002 -0.00002 0.00006 0.00010 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00009 -0.00003 -0.00005 0.00003 0.00006 -0.00009 -0.00003 -0.00001 0.00004 -0.00008 0.00010 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 0.00006 0.00007 -0.00003 -0.00009 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00008 0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00005 0.00021 -0.00012 -0.00009 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00009 0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00007 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00013 -0.00005 0.00008 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00006 -0.00002 0.00003 0.00004 0.00001 0.00001 -0.00030 -0.00034 -0.00024 -0.00052 -0.00101 -0.00060 -0.00109 0.00175 0.00174 0.00173 0.00183 0.00182 0.00181 -0.00058 -0.00049 -0.00097 -0.00089 -0.00001 0.00045 0.00039 0.00085 0.00042 0.00075 0.00002 0.00035 0.00062 0.00061 0.00054 0.00053 0.00013 0.00008 0.00021 0.00016 0.00044 0.00006 -0.00005 -0.00043 -0.00016 -0.00010 -0.00002 0.00003 0.00012 -0.00020 -0.00002 -0.00033 -0.00002 0.00003 0.00011 0.00016 -0.00032 -0.00039 0.00003 -0.00004 0.00057 0.00048 0.00058 0.00020 0.00011 0.00020 -0.00004 -0.00003 -0.00010 -0.00009 -0.00002 -0.00003 0.00004 0.00003 0.00029 0.00036 0.00034 0.00041 0.00001 -0.00001 -0.00005 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00007 0.00022 0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00014 0.00004 0.00002 0.00006 0.00000 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00005 0.00000 -0.00020 -0.00002 0.00017 -0.00017 0.00000 0.00015 -0.00015 -0.00010 0.00001 0.00009 0.00013 -0.00009 -0.00004 -0.00006 0.00002 0.00004 0.00004 -0.00017 0.00013 0.00006 -0.00001 -0.00005 -0.00012 0.00017 -0.00005 0.00004 -0.00005 0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00011 -0.00005 0.00004 0.00009 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00004 0.00009 0.00008 -0.00009 -0.00001 -0.00011 0.00004 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-0.00015 0.00019 0.00005 -0.00025 0.00000 0.00014 -0.00014 -0.00014 0.00003 0.00011 0.00012 -0.00005 -0.00007 -0.00007 0.00004 0.00003 0.00006 -0.00026 0.00019 0.00003 -0.00003 0.00000 -0.00013 0.00017 -0.00004 -0.00001 -0.00007 0.00008 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00008 -0.00019 -0.00001 0.00017 0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00002 0.00004 -0.00006 0.00003 0.00006 -0.00007 0.00003 -0.00010 0.00005 0.00273 0.00267 0.00279 -0.00131 -0.00200 -0.00113 -0.00182 0.00279 0.00269 0.00263 0.00261 0.00251 0.00245 -0.00086 -0.00078 -0.00106 -0.00098 0.00068 0.00132 0.00089 0.00154 0.00022 0.00013 0.00002 -0.00007 0.00144 0.00125 0.00136 0.00117 -0.00025 -0.00015 -0.00017 -0.00007 -0.00017 -0.00070 -0.00087 -0.00140 -0.00040 -0.00030 -0.00022 -0.00011 0.00052 0.00060 0.00033 0.00042 0.00005 0.00002 0.00023 0.00020 -0.00015 -0.00031 0.00035 0.00019 0.00153 0.00136 0.00153 0.00101 0.00084 0.00101 -0.00068 -0.00049 -0.00079 -0.00060 0.00008 0.00006 0.00019 0.00016 0.00073 0.00089 0.00063 0.00080 0.00004 -0.00003 0.00007 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00006 -0.00002 0.00000 0.00004 2.45473 2.40788 2.81456 1.87543 2.59381 2.77133 1.97864 2.71272 2.77322 2.77316 2.83526 2.65401 2.74596 2.68898 2.82061 2.67900 2.65765 2.85942 2.81213 2.67784 2.66695 2.06568 2.07229 2.09269 2.09266 2.66228 2.06716 2.66110 2.06837 2.68173 2.06999 2.06974 2.08597 2.08601 2.09516 1.89801 2.26786 1.95631 2.05400 2.08970 2.08032 2.11311 2.13290 2.10574 2.04454 2.04595 2.17471 2.06250 2.12147 2.08442 2.07729 2.07727 2.17015 2.03525 2.09664 2.09556 2.09099 2.14118 2.05943 2.08258 2.11485 2.11590 2.05244 2.08430 2.07109 2.12767 2.14563 2.05884 2.07867 1.90908 1.91097 1.91815 1.89026 1.94887 1.88593 2.09905 2.06090 2.12324 2.09705 2.06095 2.12518 2.09798 2.09277 2.09243 2.09232 2.09642 2.09444 1.94363 1.88173 1.95983 1.89575 1.90676 1.87365 2.91440 0.84559 -1.22336 2.98263 -0.16660 -0.04712 3.08684 -0.57920 -2.65725 1.56551 2.44534 0.36729 -1.69314 3.13402 -0.00385 0.00263 -3.13524 -3.10670 0.04202 0.02449 -3.10997 -3.13878 0.00304 0.01316 -3.12820 3.13761 -0.00603 -0.00758 3.13197 -0.02405 3.13403 3.12108 -0.00402 3.09677 -0.08071 -0.05253 3.05318 0.00185 -3.13971 3.14096 -0.00061 3.13644 -0.00537 -0.00267 3.13870 0.00136 -3.14060 3.14053 -0.00143 0.02616 -3.12698 -3.08229 0.04776 1.42959 -2.77195 -0.69746 -1.74710 0.33454 2.40903 -3.13996 0.00368 0.00160 -3.13794 -0.00046 3.14143 3.14116 -0.00013 0.01302 -3.11690 3.13756 0.00764 -0.00105 3.14029 3.14092 -0.00092 0.00078 -3.14065 -3.14112 0.00063 -0.00003 3.14140 -3.14137 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000023 0.009334 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.082240e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 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 11 12 15 33 7 20 23 6 7 11 12 13 9 10 11 16 14 15 12 17 14 21 22 24 25 18 26 19 27 19 28 29 30 31 32 1.299 1.2741 1.4892 0.9924 1.3726 1.4665 1.047 1.4355 1.4675 1.4675 1.5004 1.4044 1.4531 1.4229 1.4926 1.4177 1.4064 1.5132 1.4881 1.417 1.4113 1.0931 1.0966 1.1074 1.1074 1.4088 1.0939 1.4082 1.0945 1.4191 1.0954 1.0953 1.1038 1.1039 1.1087 -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 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 20 6 6 7 5 5 12 4 4 5 10 10 11 7 7 14 8 8 12 1 1 5 2 2 6 6 6 14 9 9 13 3 3 3 9 9 24 8 8 18 10 10 19 16 16 19 17 17 18 4 4 4 30 30 31 3 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 33 20 23 23 7 11 11 12 13 13 5 9 9 11 16 16 14 15 15 12 17 17 5 8 8 6 10 10 14 21 21 13 22 22 9 24 25 24 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 108.7568 129.9276 112.0854 117.7003 119.7309 119.1857 121.0806 122.214 120.6483 117.1374 117.2174 124.6045 118.1769 121.5554 119.4261 119.0184 119.0155 124.3552 116.6003 120.1267 120.0681 119.8052 122.6881 117.9869 119.325 121.1724 121.236 117.5915 119.424 118.6644 121.9046 122.9366 117.9633 119.0969 109.3865 109.501 109.9026 108.2943 111.6564 108.0557 120.268 118.0795 121.6525 120.1525 118.0839 121.7636 120.2057 119.9026 119.8917 119.8796 120.1139 120.0064 111.3602 107.8115 112.2938 108.6167 109.2551 107.3496 -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 = 0.0|-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 = -0.0001|-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 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 33 20 20 23 23 7 7 7 23 23 23 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 10 10 16 16 10 10 11 11 7 7 15 15 7 7 7 14 14 14 8 8 17 17 8 8 12 12 6 6 21 21 8 8 26 26 10 10 27 27 16 16 28 3 3 3 4 4 4 4 4 4 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 9 9 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 7 7 7 7 20 20 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 9 24 25 5 9 5 9 30 31 32 30 31 32 12 13 12 13 4 9 4 9 1 8 1 8 2 10 2 10 14 21 14 21 14 15 14 15 12 17 12 17 1 5 1 5 18 26 18 26 13 22 13 22 3 24 25 3 24 25 2 6 2 6 19 27 19 27 9 22 9 22 19 28 19 28 18 29 18 29 17 29 17 166.8264 48.2954 -70.2531 170.9675 -9.4307 -2.635 176.9669 -33.3451 -152.4029 89.5467 139.9581 20.9003 -97.1501 179.6152 -0.1762 0.2115 -179.5799 -178.0398 2.3319 1.3523 -178.276 -179.8516 0.1667 0.7531 -179.2287 179.6897 -0.4169 -0.512 179.3814 -1.3639 179.5755 178.8345 -0.2262 177.442 -4.584 -2.9597 175.0144 0.1291 -179.8753 179.9758 -0.0285 179.6752 -0.3422 -0.1721 179.8105 0.075 -179.9439 179.9257 -0.0932 1.5074 -179.1449 -176.6221 2.7255 81.822 -158.8988 -40.0495 -100.1594 19.1198 137.9691 -179.8676 0.2391 0.1367 -179.7566 -0.0313 179.9875 179.9644 -0.0168 0.7039 -178.6367 179.733 0.3924 -0.062 179.9272 179.9576 -0.0532 0.0448 -179.9439 -179.9747 0.0367 0.0017 179.9904 -179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343822 0.000000 5.721386 7.049702 0.000000 2.594249 6.046424 3.382935 0.000000 2.371653 3.603041 4.457784 2.467517 0.000000 3.617374 2.349112 4.942518 3.733590 1.396446 0.000000 2.832488 4.768498 3.234720 1.415967 1.399970 2.420747 0.000000 2.325028 3.603065 6.889901 4.365886 2.546124 2.904008 3.823809 0.000000 4.226105 4.999449 2.378191 2.404940 2.420507 2.793698 1.395215 4.966630 0.000000 3.586952 2.349032 7.212923 5.187672 2.903883 2.546142 4.303654 1.396480 5.158791 0.000000 1.224473 4.119933 5.586895 2.889458 1.477163 2.494987 2.486931 1.477228 3.769031 2.494972 0.000000 4.118971 1.224903 6.376459 4.962446 2.494962 1.477253 3.777673 2.495002 4.270910 1.477163 2.895031 0.000000 4.790096 2.794917 4.424720 4.208036 2.420831 1.400046 2.792946 4.303856 2.416312 3.823940 3.777739 2.487160 0.000000 5.030263 4.188803 3.194444 3.690193 2.793576 2.420384 2.416189 5.158726 1.393431 4.966525 4.270698 3.769070 1.395117 0.000000 5.206697 6.460878 1.420987 2.832310 3.802397 4.288716 2.521997 6.321574 1.495359 6.625486 5.008522 5.765785 3.772308 2.482489 0.000000 2.756099 4.768541 8.023186 5.229053 3.823923 4.303857 4.973021 1.400047 6.219610 2.420861 2.487137 3.777756 5.703802 6.524904 7.494998 0.000000 4.745282 2.794656 8.572167 6.560914 4.303734 3.823892 5.703602 2.420881 6.524958 1.400051 3.777775 2.486979 4.973093 6.219482 8.002799 2.793081 0.000000 4.150333 4.999324 9.259115 6.589479 4.966598 5.158846 6.219484 2.420475 7.387104 2.793715 3.769118 4.270837 6.525031 7.517303 8.731066 1.395154 2.416406 0.000000 4.966964 4.188646 9.501432 7.159373 5.158809 4.966658 6.524907 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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 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 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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 1.13242 0.85921 0.96863 0.85577 1.35240 1.09314 0.96236 0.41126 0.20057 0.34591 1.13245 0.85921 0.97278 0.84802 1.33916 1.10251 0.95685 0.40693 0.20970 0.33778 1.13231 0.85951 0.94466 0.90389 1.03908 1.34320 1.07915 0.26414 0.51137 0.35524 1.15902 0.83129 0.80712 0.73213 1.23537 0.92551 0.98237 0.42622 0.09977 0.19625 1.17423 0.81359 0.74903 0.45716 0.93205 0.92803 0.79574 -0.00543 -0.20759 0.23861 1.17428 0.81363 0.75400 0.46213 0.92260 0.93664 0.78173 -0.09131 -0.25688 0.21531 1.17435 0.81369 0.76249 0.36926 0.94140 0.87190 0.77484 0.02168 -0.01514 0.19719 1.17429 0.81364 0.75492 0.45413 0.92362 0.93682 0.77942 -0.11318 -0.25649 0.21821 1.17435 0.81373 0.76317 0.37846 0.92149 0.93332 0.75785 -0.17792 -0.20445 0.19482 1.17429 0.81364 0.75471 0.45968 0.93122 0.92811 0.78078 -0.03920 -0.27094 0.21625 1.17446 0.81352 0.78704 0.33953 0.94957 0.88262 0.70225 0.24875 0.12604 0.17748 1.17446 0.81353 0.78752 0.35144 0.94899 0.88412 0.70069 0.30875 0.10462 0.17881 1.17433 0.81392 0.75380 0.55992 0.92671 0.96677 0.73978 0.09192 0.20001 0.21003 1.17437 0.81393 0.75613 0.55666 0.94496 0.94238 0.74016 0.15639 0.07831 0.23413 1.17426 0.81414 0.73813 0.69322 0.88996 0.98188 0.77327 0.15567 0.24158 0.06606 1.17435 0.81394 0.75538 0.54755 0.92565 0.96805 0.73568 0.04217 0.21642 0.21120 1.17435 0.81393 0.75585 0.54819 0.92379 0.97018 0.73453 0.05526 0.19417 0.21038 1.17439 0.81407 0.75780 0.52387 0.94160 0.93814 0.74219 0.06931 0.03799 0.23228 1.17439 0.81407 0.75760 0.52628 0.95336 0.92609 0.74273 0.14967 -0.04695 0.23350 1.17420 0.81436 0.73307 0.69035 0.95945 0.89657 0.85696 0.21801 0.17328 0.14712 0.51431 0.19633 0.51911 0.22715 0.49878 0.20403 0.52483 0.28216 0.51707 0.25064 0.51421 0.19348 0.51424 0.19337 0.51961 0.23623 0.51957 0.23590 0.51578 0.23048 0.51937 0.25861 0.51745 0.26980 0.49925 0.15189 0.9948 -1.2229 1.4322 2.1298 -81.3963 -118.6362 -118.2141 6.0161 5.9399 0.9452 24.6859 -12.5540 -12.1319 6.0161 5.9399 0.9452 18.7727 -7.8074 7.2101 14.1125 -14.1494 14.7387 -8.4992 0.2622 3.4937 4.0236 -4056.7148 -1828.5820 -221.7418 30.1849 71.7791 105.4876 -8.9105 8.7961 -16.0609 -1122.8383 -1035.9771 -340.4263 17.3109 0.5424 -12.4360 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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522673 0.000000 5.917708 7.280418 0.000000 2.576624 6.123984 3.514107 0.000000 2.429027 3.723994 4.616526 2.424903 0.000000 3.706496 2.419419 5.121566 3.737060 1.435527 0.000000 2.931268 4.930105 3.305817 1.372602 1.467504 2.510735 0.000000 2.394801 3.685126 7.079376 4.344696 2.554793 2.898951 3.909283 0.000000 4.378413 5.107530 2.450269 2.502203 2.505789 2.866242 1.453115 5.059397 0.000000 3.697626 2.409240 7.428901 5.202698 2.956748 2.556167 4.424180 1.422939 5.262865 0.000000 1.299032 4.225039 5.758301 2.853260 1.467511 2.503779 2.555522 1.492592 3.861877 2.544705 0.000000 4.248557 1.274130 6.587544 4.995248 2.570650 1.500383 3.905217 2.522883 4.365061 1.488137 2.951003 0.000000 4.892342 2.805057 4.601997 4.250143 2.467518 1.404432 2.879995 4.302517 2.475448 3.822088 3.797029 2.479085 0.000000 5.133144 4.215981 3.336663 3.749807 2.829686 2.431364 2.464127 5.173770 1.406371 4.987126 4.296819 3.783624 1.411270 0.000000 5.447599 6.553751 1.489248 3.090349 3.931148 4.373351 2.623581 6.474382 1.513230 6.763314 5.173859 5.868848 3.816154 2.484668 0.000000 2.791416 4.860707 8.224859 5.212121 3.840620 4.316376 5.063067 1.417655 6.329640 2.452883 2.508078 3.817831 5.720127 6.558378 7.678262 0.000000 4.855119 2.856633 8.810870 6.588522 4.373768 3.858395 5.841198 2.460327 6.646253 1.417026 3.838311 2.513725 4.991230 6.258968 8.152912 2.829417 0.000000 4.200188 5.091099 9.482740 6.588248 5.005648 5.186541 6.330509 2.451114 7.510501 2.826951 3.807007 4.315079 6.550887 7.561924 8.917692 1.408835 2.447026 0.000000 5.057153 4.263974 9.745152 7.181855 5.222692 5.004595 6.660245 2.837344 7.648554 2.448611 4.329717 3.807585 6.247082 7.435719 9.128583 2.451584 1.408214 1.419078 0.000000 3.806384 7.481552 3.085774 1.466536 3.844116 5.068213 2.572681 5.775845 3.145686 6.660059 4.286092 6.400317 5.348425 4.539882 3.012658 6.550936 8.044569 7.946809 8.609128 0.000000 5.833746 2.431242 5.428531 5.342652 3.448595 2.154099 3.973033 4.897184 3.468070 4.119479 4.657045 2.640066 1.093116 2.194816 4.678666 6.294598 5.062911 6.940735 6.417579 6.427542 0.000000 6.211877 4.854118 3.398300 4.643119 3.926250 3.420349 3.450653 6.237411 2.150994 5.950209 5.393294 4.646082 2.167813 1.096612 2.627008 7.632673 7.156473 8.597384 8.391548 5.216770 2.522448 0.000000 1.648245 6.139207 4.521749 1.047047 2.460898 3.892464 2.015208 3.749927 3.377189 4.821939 2.299458 4.919117 4.704853 4.477529 4.122080 4.407740 6.137639 5.810889 6.552872 2.162084 5.771482 5.458508 0.000000 6.363274 6.712285 2.131956 4.121801 4.612782 4.767351 3.476357 7.153373 2.137332 7.265819 5.955591 6.209282 3.923671 2.528088 1.107388 8.425900 8.609155 9.599406 9.682652 4.088539 4.592213 2.221484 5.129749 0.000000 5.366311 7.179699 2.137044 2.914995 4.240494 4.911373 2.850659 6.683238 2.180127 7.136620 5.302755 6.392118 4.555413 3.327768 1.107375 7.782059 8.539833 9.077576 9.415028 2.562411 5.474263 3.565330 3.916086 1.792414 0.000000 2.417257 5.809272 8.222638 4.988952 4.138725 4.914210 5.133496 2.160148 6.511733 3.432982 2.678269 4.681030 6.303873 6.958885 7.739338 1.093897 3.923037 2.190635 3.453693 6.199066 7.002303 8.053303 4.054091 8.578728 7.721643 0.000000 5.813654 2.509620 9.231632 7.323622 4.985398 4.179815 6.429848 3.438688 7.044047 2.160156 4.702815 2.691745 5.083427 6.446209 8.552004 3.923560 1.094538 3.451597 2.191771 8.775925 4.916773 7.231169 6.981329 8.890324 9.026077 5.016923 0.000000 4.846532 6.164905 10.377662 7.351825 5.973566 6.252431 7.233912 3.442707 8.475968 3.922342 4.680335 5.410468 7.627789 8.602798 9.845289 2.173334 3.438354 1.095392 2.182435 8.646002 8.035068 9.651025 6.492639 10.569393 9.945581 2.529024 4.360113 0.000000 6.126127 4.929315 10.798599 8.277080 6.293215 5.983296 7.739591 3.932595 8.690897 3.441943 5.424918 4.686935 7.161417 8.404815 10.180828 3.442451 2.174931 2.183559 1.095258 9.703294 7.223252 9.323754 7.641174 10.702023 10.485459 4.361025 2.533967 2.512716 0.000000 4.573957 7.613405 2.144308 2.132712 4.185901 5.226869 2.813701 6.327890 2.953945 7.067127 4.865347 6.630896 5.271090 4.295321 2.519625 7.215259 8.465881 8.581807 9.138791 1.103847 6.300508 4.813424 2.987128 3.582753 2.327273 6.955250 9.114445 9.335419 10.227879 0.000000 3.820231 8.131079 3.930280 2.087975 4.440560 5.762698 3.373911 6.010087 4.145705 7.048184 4.568987 6.984895 6.204095 5.508793 4.076111 6.581011 8.378957 7.982976 8.789083 1.103871 7.288485 6.230888 2.322034 5.159547 3.635466 6.072901 9.192979 8.572780 9.870050 1.793039 0.000000 4.392876 8.007538 3.464061 2.147925 4.425292 5.602875 3.131375 6.371488 3.513114 7.244173 4.891133 6.953105 5.800833 4.902449 3.108179 7.132436 8.627130 8.525982 9.194546 1.108703 6.862229 5.484990 2.789914 4.049668 2.293174 6.758579 9.347432 9.211224 10.286291 1.804130 1.782603 0.000000 6.827397 8.155682 0.992425 4.347970 5.571300 6.042662 4.230292 8.052228 3.297267 8.394269 6.715678 7.513870 5.421177 4.085406 2.037953 9.192365 9.775921 10.460237 10.724283 3.691858 6.178770 3.936335 5.364868 2.326231 2.466124 9.164439 10.174117 11.350208 11.777484 2.716910 4.484515 3.874746 0.000000 0.7154182 0.2222529 0.1721792 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= 218 218 218 219 219 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 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= 9488 LenP2D= 31130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.42D-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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.421986895939 -896.495487893276 -0.073500997337 -896.509379625501 -0.013891732226 -895.298925714379 1.210453911122 -896.666170483775 -1.367244769396 -895.726875475527 0.939295008248 -896.679726373291 -0.952850897765 -896.721702911987 -0.041976538696 -896.748626308412 -0.026923396425 -896.749973256854 -0.001346948442 -896.750081272010 -0.000108015156 -896.750102935525 -0.000021663515 -896.750104768182 -0.000001832657 -896.749994287450 0.000110480732 -896.749994071989 0.000000215461 -896.749994521314 -0.000000449324 -896.749994597235 -0.000000075921 -896.749994620140 -0.000000022906 -896.749994621682 -0.000000001542 -896.749994621791 -0.000000000109 -896.749994621832 -0.000000000041 -896.749994621862 -0.000000000030 -896.749994622 22 8.939783759174e+02 -5.061835610812e+03 1.786806541011e+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= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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. 3.91390367e-01 -4.81114221e-01 5.63464367e-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 0.010952316 -0.072246720 0.008430510 -0.017967049 0.067611379 -0.006196691 -0.000222660 -0.003074834 -0.036226925 0.008850915 0.009357065 0.038005463 -0.009764955 -0.008949922 0.004091384 -0.004459813 0.008591135 0.000766307 0.013606496 -0.022697580 -0.002981214 0.002697249 -0.002567358 -0.001304317 0.021495575 0.006929969 -0.001418765 -0.000793812 0.007516689 -0.000553817 -0.014088098 0.044978032 -0.004724908 0.011203100 -0.039412616 0.004019087 0.001275203 0.011185990 -0.001604951 -0.003464381 0.009423581 -0.001294487 -0.000340459 0.002227283 0.025000741 -0.004609800 -0.011063084 0.000526057 -0.009356319 0.007693064 -0.000920458 -0.003840671 -0.011333663 0.000607677 -0.009094954 0.008334355 -0.001124580 0.008158022 -0.007702833 -0.017289962 -0.007088899 0.003220435 -0.000615325 0.005454188 0.002320841 0.000693879 -0.008381689 -0.004479247 -0.004093761 0.000115675 0.011656405 0.007143424 -0.007666787 -0.008243975 0.006708104 0.007080331 -0.003146530 0.000669474 0.004249712 0.006380225 -0.000190707 -0.004228080 -0.004631476 0.000030898 -0.005969622 0.002002260 -0.000566346 0.006316720 0.003754480 -0.004399746 -0.007454656 -0.003575069 -0.009090396 0.000581963 -0.005366228 0.002309160 0.016755240 -0.004692052 -0.004404807 0.072246720 0.014911222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.798957525293 -896.798988873112 -0.000031347819 -896.798983129915 0.000005743197 -896.798989326185 -0.000006196270 -896.798989469541 -0.000000143356 -896.798989520538 -0.000000050997 -896.798989522241 -0.000000001703 -896.798989522442 -0.000000000201 -896.798989522500 -0.000000000058 -896.798989522513 -0.000000000013 -896.798989523 10 8.924711375674e+02 -5.001866748798e+03 1.757655334696e+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= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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 -18.776773 -18.756537 -18.753348 -14.020167 -9.990295 -9.990140 -9.974720 -9.965132 -9.930971 -9.930237 -9.929350 -9.928142 -9.927627 -9.925963 -9.923323 -9.923150 -9.922316 -9.918278 -9.916990 -9.909391 -0.947724 -0.945653 -0.938392 -0.864581 -0.799789 -0.785153 -0.736645 -0.703031 -0.696625 -0.693945 -0.651169 -0.627132 -0.601891 -0.588617 -0.571084 -0.540103 -0.523342 -0.492335 -0.484739 -0.472003 -0.466320 -0.445874 -0.433268 -0.420569 -0.416452 -0.412096 -0.401117 -0.399742 -0.388788 -0.387803 -0.378277 -0.370232 -0.365780 -0.349831 -0.346555 -0.341729 -0.336623 -0.329524 -0.321817 -0.313288 -0.308710 -0.296267 -0.275723 -0.245009 -0.240294 -0.238309 -0.235498 -0.216521 -0.205943 -0.185830 -0.131825 -0.082775 -0.055922 -0.037029 0.000323 0.012268 0.037670 0.078741 0.083927 0.087552 0.096561 0.098622 0.104182 0.122909 0.125555 0.131603 0.138279 0.142659 0.150457 0.153004 0.156257 0.169386 0.176884 0.177703 0.190286 0.199529 0.203473 0.207885 0.219401 0.226552 0.235336 0.238258 0.241992 0.247776 0.254712 0.266894 0.272016 0.280090 0.283700 0.288513 0.290531 0.296405 0.301884 0.315059 0.320905 0.324164 0.332038 0.341003 0.341700 0.346382 0.350097 0.357947 0.366949 0.367907 0.372469 0.379956 0.381087 0.384615 0.394117 0.397111 0.401872 0.405695 0.418997 0.422539 0.435667 0.448106 0.459078 0.473424 0.481581 0.486128 0.488969 0.498854 0.509354 0.513318 0.525597 0.534528 0.553226 0.561536 0.572850 0.577318 0.596594 0.608142 0.623140 0.627917 0.637798 0.651740 0.668477 0.683343 0.685657 0.699257 0.756950 0.763808 0.778930 0.798256 0.814310 0.823499 0.828898 0.860764 0.869536 0.877099 0.883116 0.907724 0.917116 0.935395 0.950564 0.960104 0.965984 0.985194 0.999854 1.014783 1.028951 1.040944 1.051902 1.058612 1.084670 1.106732 1.122546 1.127155 1.139664 1.147129 1.167940 1.185683 1.206347 1.221721 1.232536 1.233211 1.252901 1.286792 1.326817 1.353044 1.428370 1.479799 1.501959 1.664616 1.678964 1.739985 22.240703 22.439451 22.503166 22.546414 22.563154 22.568605 22.585073 22.604041 22.632968 22.659458 22.697068 22.708529 22.721902 22.744335 22.782794 22.792750 31.533439 41.462099 41.541438 41.572320 29.119167 29.117198 29.117092 22.045179 15.954415 15.954198 15.955958 15.958688 15.954332 15.951986 15.952217 15.952498 15.951662 15.957319 15.953989 15.955528 15.955635 15.953839 15.953836 15.952996 2.522296 2.588969 2.538498 1.907774 1.575378 1.550205 1.611300 1.645865 1.714053 1.618167 1.614824 1.747368 1.627786 1.529531 1.523277 1.555740 1.476429 1.571277 1.232397 1.577501 1.500759 1.409986 1.589714 1.441615 1.402701 1.378942 1.161961 1.339020 1.246760 1.081916 1.588391 1.948809 1.879528 1.485382 1.511132 1.095834 1.480430 1.482381 1.648357 1.373666 1.672810 2.044075 1.320393 1.655647 1.341151 1.295676 2.073079 2.398129 2.379762 1.611195 1.837171 1.614766 1.491680 1.591575 1.669394 1.941510 1.497670 1.539241 1.630396 1.627140 1.381427 1.370083 1.293912 1.567876 1.153894 1.277875 1.591159 1.382989 1.738049 1.336605 1.474863 1.469978 1.652427 1.087116 1.789346 1.093155 1.685590 1.584626 1.475343 1.592268 1.586417 1.568170 1.218520 1.173799 1.486828 1.987003 1.537477 2.007875 1.486886 1.608893 1.771794 1.649986 1.691231 1.558302 2.029789 2.082256 2.257781 1.921517 1.530617 1.699424 2.050210 1.712523 1.768191 1.601770 2.082326 1.808129 1.545487 1.769005 1.659918 1.931665 1.859892 1.815579 1.915883 1.809061 1.682856 2.779795 1.991819 1.688828 2.452317 2.283882 2.271684 1.627148 2.656362 2.344552 2.131568 2.060438 2.399245 2.002549 1.899154 2.064859 1.933337 2.847428 2.967523 2.638822 2.522318 2.032991 2.762346 2.785496 2.881261 2.501746 2.715219 2.662919 2.241032 2.364034 2.746290 2.489485 2.560537 2.896772 2.424868 2.541409 2.907818 2.815354 2.633963 2.623725 2.892913 2.700100 2.840734 2.854615 2.935853 2.560366 2.837731 2.658769 2.794059 2.859382 2.867660 2.834053 2.795790 2.774225 2.967274 2.773827 2.730109 2.902576 3.010406 2.935232 3.031394 2.889539 2.986840 2.959412 2.811492 2.977338 2.970744 2.926971 3.921019 4.963439 4.791627 5.255396 57.416542 57.408810 57.414129 57.399033 57.401831 57.402190 57.407728 57.412582 57.403680 57.400813 57.398833 57.393333 57.395302 57.397074 57.383992 57.380324 80.071516 105.851790 105.845173 105.840519 8.924711375674D+02 PT6811.500S Sat Sep 2 16:17:33 2017 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 -0.181674 -0.165399 -0.432546 -0.395047 0.124562 0.287850 0.088340 0.314621 0.445185 0.251447 -0.201267 -0.252929 -0.437188 -0.397412 -0.528167 -0.390378 -0.380633 -0.231627 -0.230739 -0.663369 0.289363 0.253736 0.297192 0.193014 0.232289 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0.77759 -0.05303 -0.29301 0.22585 1.17453 0.81363 0.77857 0.39269 0.93794 0.84947 0.70804 0.16947 0.09139 0.18949 1.17455 0.81360 0.78366 0.39774 0.93626 0.86628 0.68580 0.33434 0.08495 0.19177 1.17433 0.81398 0.74981 0.57248 0.91440 0.96190 0.75257 0.10470 0.19904 0.22097 1.17442 0.81395 0.75660 0.56913 0.94269 0.92712 0.73357 0.18049 0.05627 0.24475 1.17438 0.81413 0.73566 0.72663 0.87984 0.96474 0.75119 0.15640 0.24840 0.08151 1.17438 0.81397 0.75517 0.56172 0.91675 0.96324 0.73064 0.03480 0.21136 0.21830 1.17439 0.81396 0.75584 0.56215 0.91410 0.96659 0.72808 0.05627 0.19338 0.21451 1.17443 0.81411 0.75710 0.53924 0.93505 0.92669 0.73671 0.07710 0.02821 0.24017 1.17442 0.81412 0.75655 0.53953 0.94559 0.91470 0.74061 0.14299 -0.03905 0.24056 1.17422 0.81439 0.72986 0.72294 0.83114 0.91857 0.94878 0.12775 0.19056 0.21484 0.50947 0.19821 0.51619 0.25104 0.46004 0.17065 0.51688 0.26640 0.51650 0.26903 0.50994 0.19703 0.51012 0.19984 0.51529 0.24764 0.51518 0.24674 0.50248 0.19896 0.51236 0.25608 0.51197 0.27099 0.48762 0.16257 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 -0.308433 -0.196987 -0.452663 -0.391036 0.043387 0.335491 0.195102 0.272311 0.408289 0.275434 -0.105228 -0.268952 -0.464175 -0.398981 -0.532890 -0.380313 -0.379266 -0.228796 -0.230012 -0.673051 0.292316 0.232767 0.369307 0.216725 0.214465 0.293031 0.290040 0.237071 0.238082 0.298557 0.231559 0.217039 0.349810 0.00000 1.36748783e+00 -7.14979125e-01 4.25156999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4758 -1.8173 1.0806 4.0684 -72.7102 -119.9076 -121.4673 3.0787 5.0621 0.6815 31.9848 -15.2126 -16.7722 3.0787 5.0621 0.6815 77.2386 -13.4619 15.0398 33.1052 -13.5538 14.9086 -1.1630 4.5235 0.2263 3.0156 -4250.8180 -1911.4043 -197.9610 149.5041 81.2707 178.1408 -39.4951 95.6784 -52.3617 -1177.9600 -1104.3576 -351.7954 -3.3761 30.6918 28.2725 0 -896.7989895 7.208E-9 3.042E-5 23.779934,-11.3101817,-12.4697523,2.2889374,3.7635439,0.5066812 C01 [X(C16H13N1O3)] 1.3674878 -0.7149791 0.425157 @ 0.000054003 0.000032294 0.000010032 -0.000024197 0.000061047 -0.000026992 0.000019830 0.000024352 -0.000111649 -0.000003950 0.000028628 -0.000014229 -0.000062526 0.000031178 0.000031621 0.000022079 0.000014935 -0.000010408 0.000006750 -0.000049692 -0.000030555 -0.000023290 0.000002151 0.000029631 0.000031060 0.000025987 -0.000001805 0.000013761 -0.000004101 -0.000014627 0.000019739 -0.000049467 -0.000043626 0.000023224 -0.000079137 0.000030478 -0.000029755 0.000007265 0.000004029 0.000013987 -0.000006133 -0.000026067 -0.000096266 0.000008956 0.000135294 0.000005285 -0.000000043 0.000012393 -0.000011287 -0.000000807 -0.000002485 0.000011090 -0.000032399 -0.000000134 0.000002471 0.000021797 0.000001541 -0.000061491 -0.000016748 -0.000030919 -0.000000425 -0.000000986 -0.000020289 -0.000002905 -0.000001810 0.000006308 0.000024385 -0.000000169 0.000030990 0.000008530 0.000012723 0.000003781 0.000020976 0.000011051 -0.000000067 -0.000000368 -0.000001996 0.000004153 -0.000004988 -0.000005895 -0.000006942 -0.000004369 -0.000000716 0.000004282 -0.000004084 -0.000011788 -0.000000371 0.000014743 -0.000020160 0.000002995 0.000013405 0.000009551 0.000013628 0.000007969 0.000010918 0.000005148 0.000016614 -0.000020787 0.000014860 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000151618 EM64L-G09RevD.01 2-Sep-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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10439.inp" -scrdir="/scratch/" chk=000151618-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151618 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| 0.000169 0.000057 0.026881 0.007978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.9412365002 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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522674 0.000000 5.917708 7.280419 0.000000 2.576624 6.123984 3.514107 0.000000 2.429027 3.723995 4.616525 2.424903 0.000000 3.706496 2.419419 5.121566 3.737060 1.435527 0.000000 2.931268 4.930106 3.305817 1.372602 1.467503 2.510734 0.000000 2.394802 3.685127 7.079376 4.344696 2.554794 2.898952 3.909283 0.000000 4.378413 5.107531 2.450269 2.502203 2.505788 2.866242 1.453115 5.059398 0.000000 3.697627 2.409240 7.428902 5.202699 2.956749 2.556168 4.424180 1.422940 5.262866 0.000000 1.299033 4.225040 5.758301 2.853260 1.467510 2.503779 2.555522 1.492593 3.861876 2.544706 0.000000 4.248557 1.274130 6.587544 4.995248 2.570650 1.500383 3.905217 2.522884 4.365061 1.488138 2.951003 0.000000 4.892341 2.805057 4.601997 4.250144 2.467518 1.404431 2.879995 4.302517 2.475448 3.822088 3.797028 2.479085 0.000000 5.133144 4.215980 3.336664 3.749808 2.829686 2.431364 2.464127 5.173771 1.406372 4.987126 4.296819 3.783623 1.411269 0.000000 5.447599 6.553751 1.489248 3.090350 3.931148 4.373351 2.623581 6.474382 1.513229 6.763315 5.173859 5.868848 3.816154 2.484668 0.000000 2.791416 4.860707 8.224859 5.212121 3.840620 4.316375 5.063066 1.417653 6.329639 2.452883 2.508078 3.817831 5.720126 6.558378 7.678261 0.000000 4.855120 2.856633 8.810870 6.588523 4.373769 3.858396 5.841198 2.460328 6.646254 1.417026 3.838311 2.513726 4.991230 6.258968 8.152913 2.829417 0.000000 4.200188 5.091100 9.482740 6.588248 5.005648 5.186541 6.330509 2.451113 7.510501 2.826951 3.807007 4.315080 6.550887 7.561924 8.917692 1.408835 2.447027 0.000000 5.057153 4.263975 9.745152 7.181855 5.222692 5.004595 6.660245 2.837344 7.648554 2.448611 4.329718 3.807586 6.247081 7.435719 9.128583 2.451584 1.408215 1.419078 0.000000 3.806384 7.481552 3.085774 1.466536 3.844116 5.068213 2.572681 5.775846 3.145687 6.660060 4.286092 6.400317 5.348425 4.539883 3.012658 6.550935 8.044570 7.946809 8.609128 0.000000 5.833746 2.431242 5.428531 5.342652 3.448596 2.154099 3.973033 4.897185 3.468070 4.119480 4.657045 2.640066 1.093116 2.194816 4.678665 6.294597 5.062912 6.940736 6.417579 6.427542 0.000000 6.211876 4.854118 3.398301 4.643120 3.926250 3.420348 3.450653 6.237411 2.150994 5.950209 5.393293 4.646081 2.167813 1.096612 2.627008 7.632672 7.156473 8.597383 8.391548 5.216770 2.522447 0.000000 1.648245 6.139207 4.521748 1.047046 2.460897 3.892463 2.015208 3.749927 3.377188 4.821940 2.299458 4.919116 4.704852 4.477529 4.122080 4.407739 6.137639 5.810889 6.552872 2.162084 5.771481 5.458507 0.000000 6.363274 6.712285 2.131956 4.121802 4.612782 4.767352 3.476357 7.153374 2.137332 7.265820 5.955591 6.209283 3.923671 2.528089 1.107388 8.425900 8.609156 9.599407 9.682652 4.088540 4.592213 2.221485 5.129749 0.000000 5.366311 7.179699 2.137044 2.914995 4.240493 4.911373 2.850659 6.683238 2.180127 7.136621 5.302754 6.392118 4.555413 3.327769 1.107376 7.782059 8.539833 9.077576 9.415028 2.562411 5.474263 3.565331 3.916085 1.792414 0.000000 2.417258 5.809273 8.222639 4.988953 4.138726 4.914211 5.133497 2.160148 6.511734 3.432983 2.678270 4.681030 6.303874 6.958886 7.739339 1.093898 3.923038 2.190635 3.453693 6.199067 7.002304 8.053303 4.054092 8.578729 7.721643 0.000000 5.813655 2.509620 9.231632 7.323622 4.985398 4.179815 6.429848 3.438689 7.044047 2.160156 4.702815 2.691745 5.083427 6.446209 8.552004 3.923559 1.094538 3.451598 2.191771 8.775926 4.916773 7.231168 6.981329 8.890324 9.026077 5.016924 0.000000 4.846533 6.164906 10.377662 7.351825 5.973567 6.252432 7.233913 3.442707 8.475969 3.922343 4.680335 5.410468 7.627789 8.602798 9.845289 2.173335 3.438354 1.095393 2.182436 8.646002 8.035069 9.651025 6.492640 10.569393 9.945581 2.529024 4.360113 0.000000 6.126127 4.929316 10.798598 8.277079 6.293215 5.983296 7.739590 3.932594 8.690897 3.441942 5.424917 4.686935 7.161416 8.404815 10.180828 3.442450 2.174931 2.183559 1.095257 9.703294 7.223252 9.323753 7.641174 10.702023 10.485458 4.361024 2.533968 2.512716 0.000000 4.573956 7.613405 2.144307 2.132711 4.185900 5.226868 2.813701 6.327890 2.953945 7.067127 4.865346 6.630896 5.271090 4.295322 2.519625 7.215258 8.465881 8.581806 9.138791 1.103847 6.300508 4.813424 2.987127 3.582754 2.327272 6.955250 9.114445 9.335419 10.227878 0.000000 3.820231 8.131080 3.930280 2.087975 4.440560 5.762698 3.373911 6.010088 4.145705 7.048184 4.568987 6.984895 6.204095 5.508794 4.076111 6.581011 8.378958 7.982976 8.789083 1.103871 7.288485 6.230888 2.322035 5.159547 3.635465 6.072901 9.192979 8.572781 9.870050 1.793038 0.000000 4.392876 8.007538 3.464061 2.147925 4.425292 5.602875 3.131375 6.371488 3.513114 7.244173 4.891133 6.953105 5.800833 4.902449 3.108179 7.132436 8.627130 8.525982 9.194547 1.108703 6.862229 5.484990 2.789913 4.049668 2.293174 6.758580 9.347432 9.211225 10.286291 1.804129 1.782603 0.000000 6.827396 8.155682 0.992425 4.347969 5.571299 6.042661 4.230292 8.052228 3.297266 8.394269 6.715677 7.513870 5.421177 4.085406 2.037953 9.192364 9.775921 10.460237 10.724282 3.691858 6.178770 3.936335 5.364867 2.326231 2.466124 9.164439 10.174117 11.350208 11.777483 2.716910 4.484514 3.874746 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:20,19,18,17,16,14,13,15,9,10,8,6,5,7,12,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33O1O1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s7;s8;s1s5s8;s2s6s10;s6;s9s13;s3s9;s8;s10;s16;s17s18;s4;s13;s14;s4;s15;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7154181 0.2222529 0.1721792 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= 9488 LenP2D= 31130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.42D-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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.503687058442 -896.589274830123 -0.085587771681 -896.652625746228 -0.063350916105 -896.207856328573 0.444769417655 -896.764472941640 -0.556616613067 -896.796313011311 -0.031840069671 -896.798637645298 -0.002324633987 -896.799034810580 -0.000397165281 -896.799056856664 -0.000022046084 -896.799067198508 -0.000010341844 -896.799068739013 -0.000001540505 -896.798922339368 0.000146399645 -896.798921943542 0.000000395826 -896.798922454926 -0.000000511384 -896.798922622781 -0.000000167855 -896.798922641428 -0.000000018646 -896.798922642407 -0.000000000980 -896.798922642567 -0.000000000160 -896.798922642612 -0.000000000045 -896.798922642601 0.000000000011 -896.798922643 20 8.924714331961e+02 -5.001867120004e+03 1.757655527665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 1.85D+03 3.56D+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= 3.72D+02 2.97D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.31D+00 9.30D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.42D-04 3.39D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.75D-07 3.31D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.96D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 3.41D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.751 -4.748 221.440 7.083 0.142 83.266 735.090 3.444 578.332 20.302 4.385 133.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2654.500S Sat Sep 2 16:28:59 2017 -18.77677 -18.75654 -18.75335 -14.02017 -9.99029 -9.99014 -9.97471 -9.96513 -9.93096 -9.93023 -9.92934 -9.92813 -9.92763 -9.92597 -9.92331 -9.92315 -9.92231 -9.91828 -9.91699 -9.90938 -0.94772 -0.94565 -0.93839 -0.86458 -0.79979 -0.78515 -0.73664 -0.70303 -0.69662 -0.69394 -0.65117 -0.62713 -0.60189 -0.58861 -0.57108 -0.54010 -0.52334 -0.49233 -0.48473 -0.47200 -0.46632 -0.44587 -0.43327 -0.42057 -0.41645 -0.41209 -0.40112 -0.39974 -0.38879 -0.38780 -0.37828 -0.37023 -0.36578 -0.34983 -0.34655 -0.34172 -0.33662 -0.32952 -0.32182 -0.31328 -0.30871 -0.29627 -0.27572 -0.24501 -0.24029 -0.23831 -0.23550 -0.21652 -0.20595 -0.18583 -0.13182 -0.08278 -0.05591 -0.03703 0.00033 0.01227 0.03767 0.07874 0.08392 0.08755 0.09658 0.09863 0.10419 0.12290 0.12556 0.13162 0.13828 0.14267 0.15047 0.15300 0.15626 0.16939 0.17689 0.17770 0.19028 0.19952 0.20348 0.20789 0.21942 0.22657 0.23533 0.23827 0.24203 0.24779 0.25470 0.26690 0.27203 0.28009 0.28372 0.28851 0.29055 0.29640 0.30193 0.31510 0.32091 0.32418 0.33204 0.34099 0.34173 0.34638 0.35010 0.35793 0.36692 0.36792 0.37247 0.37996 0.38108 0.38463 0.39413 0.39714 0.40189 0.40569 0.41902 0.42254 0.43569 0.44811 0.45909 0.47341 0.48158 0.48612 0.48899 0.49885 0.50936 0.51332 0.52559 0.53453 0.55322 0.56157 0.57286 0.57732 0.59660 0.60814 0.62314 0.62790 0.63780 0.65175 0.66847 0.68334 0.68565 0.69924 0.75695 0.76383 0.77895 0.79827 0.81433 0.82351 0.82890 0.86077 0.86953 0.87711 0.88312 0.90773 0.91712 0.93540 0.95056 0.96011 0.96599 0.98522 0.99987 1.01482 1.02896 1.04094 1.05192 1.05866 1.08470 1.10676 1.12256 1.12716 1.13973 1.14713 1.16795 1.18569 1.20637 1.22173 1.23254 1.23322 1.25292 1.28678 1.32682 1.35304 1.42837 1.47979 1.50194 1.66462 1.67896 1.73999 22.24071 22.43946 22.50317 22.54641 22.56315 22.56861 22.58508 22.60404 22.63298 22.65946 22.69708 22.70853 22.72190 22.74434 22.78280 22.79276 31.53344 41.46210 41.54144 41.57232 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 -0.308483 -0.196986 -0.452671 -0.391036 0.043871 0.335432 0.194796 0.272249 0.408125 0.275583 -0.105179 -0.268886 -0.464312 -0.398822 -0.532784 -0.380445 -0.379334 -0.228818 -0.229990 -0.673074 0.292355 0.232746 0.369307 0.216706 0.214409 0.293073 0.290067 0.237070 0.238082 0.298525 0.231569 0.217041 0.349813 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 -0.308483 -0.196986 -0.102858 -0.021729 0.043871 0.335432 0.194796 0.272249 0.408125 0.275583 -0.105179 -0.268886 -0.171956 -0.166075 -0.101669 -0.087373 -0.089268 0.008252 0.008093 0.074061 0.00000 -1.39877792e+00 -5.90822332e-01 -5.06667475e-01 3.51751405e+02 -4.74776209e+00 2.21439848e+02 7.08262204e+00 1.41704496e-01 8.32661483e+01 -8.0337 -0.0009 -0.0007 0.0005 2.3675 8.3402 34.2159 52.6830 75.1145 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 34.1319 52.5374 75.1099 118.7024 134.4008 161.2367 178.3594 194.1082 211.2178 250.4346 258.8166 278.0690 289.1803 307.4203 318.0397 340.8678 365.1721 397.9403 422.5752 424.9281 444.5995 468.5423 474.4822 526.5149 568.9568 592.6145 625.2746 652.4264 680.0986 687.3769 725.5789 739.9634 768.1916 778.7393 805.0528 842.4388 876.8990 885.8792 922.2064 927.0402 941.0572 960.8867 968.9642 983.3957 997.6876 1014.1194 1021.0447 1035.0394 1088.7777 1107.1022 1119.2148 1155.1894 1164.2822 1166.2089 1174.1806 1198.9379 1206.2163 1221.0697 1259.2767 1290.5067 1306.4297 1349.4751 1362.4141 1391.3708 1396.8477 1408.9959 1431.1483 1443.2968 1450.2727 1471.8413 1479.4569 1491.7054 1509.4223 1517.8959 1539.1137 1565.3267 1581.3686 1605.7089 1612.5014 1641.1117 2950.8621 2978.9388 3026.1128 3040.9775 3066.4564 3082.2011 3127.9891 3134.6751 3151.2213 3164.2760 3172.0651 3173.0006 3542.2507 4.9140 4.3628 6.3276 4.6866 5.5944 4.8483 7.1966 4.1730 5.7040 1.0981 1.6156 3.7489 2.4739 5.3797 2.7282 4.0386 6.8720 4.4805 6.3356 3.8728 6.6637 6.2870 6.2942 4.7515 5.6771 5.9613 4.5420 6.0063 5.2848 5.1138 2.6077 4.6783 6.0220 5.8751 1.7043 1.9233 5.4395 1.8886 3.4356 1.3022 2.1147 2.1301 5.2643 1.4748 1.4014 1.3657 2.4102 1.9856 2.3183 2.6978 1.3657 1.4510 1.4678 1.5231 1.4244 1.4487 1.4004 1.7307 1.6377 2.2987 3.3979 2.7336 4.2667 5.4868 1.5375 7.1029 3.6703 1.5096 2.3584 2.6645 1.1100 1.0655 1.5332 1.9301 6.4327 5.3038 6.9016 7.0990 7.1453 1.5709 1.0394 1.0559 1.1062 1.0966 1.0867 1.0993 1.0900 1.0863 1.0906 1.0949 1.0956 1.0979 1.0664 0.0034 0.0071 0.0210 0.0389 0.0595 0.0743 0.1349 0.0926 0.1499 0.0406 0.0638 0.1708 0.1219 0.2996 0.1626 0.2765 0.5399 0.4180 0.6666 0.4120 0.7761 0.8132 0.8349 0.7761 1.0828 1.2335 1.0463 1.5063 1.4402 1.4236 0.8089 1.5092 2.0938 2.0992 0.6508 0.8042 2.4644 0.8733 1.7215 0.6594 1.1034 1.1588 2.9121 0.8403 0.8219 0.8275 1.4804 1.2533 1.6192 1.9482 1.0080 1.1408 1.1723 1.2205 1.1570 1.2270 1.2005 1.5204 1.5301 2.2556 3.4169 2.9331 4.6662 6.2583 1.7675 8.3081 4.4292 1.8528 2.9226 3.4009 1.4314 1.3970 2.0582 2.6201 8.9782 7.6568 10.1687 10.7840 10.9463 2.4927 5.3324 5.5208 5.9683 5.9748 6.0203 6.1529 6.2836 6.2890 6.3810 6.4589 6.4948 6.5126 7.8838 2.8347 4.0033 0.9862 0.1995 0.8217 1.1388 0.7912 5.5676 15.4597 33.1701 59.9696 11.4001 18.9687 2.9669 4.3058 2.1530 9.4553 4.3391 15.6351 5.6131 0.1401 9.7529 0.9363 9.2909 1.8003 9.7754 1.8515 3.5700 1.1022 2.2471 55.4124 15.3686 5.0049 6.2971 19.4672 48.0121 7.0604 43.5392 82.7371 57.5052 2.0453 14.1114 82.3271 0.5748 5.9364 0.0060 33.6155 1.8679 2.5572 0.7506 11.0059 33.8135 4.9500 7.4142 8.4336 17.5633 6.4013 14.2635 11.7604 13.8723 398.4246 190.1033 114.7896 31.7031 10.8842 11.5844 30.2004 27.7699 9.8626 3.5877 4.4664 16.8438 12.6210 22.2610 345.2299 24.3458 17.8583 12.3605 13.8705 122.6134 85.5779 74.8225 36.3817 24.3643 72.3253 12.3576 21.9785 4.3312 10.6699 5.3066 16.7106 14.5277 3.7623 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 -0.01 0.01 -0.07 0.01 0.00 -0.18 0.13 -0.10 0.23 0.00 0.01 -0.11 -0.01 0.01 -0.06 0.00 0.01 -0.08 -0.01 0.02 -0.05 -0.01 0.00 0.02 -0.01 0.02 0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.05 0.00 0.00 -0.10 0.00 0.01 -0.06 0.00 0.02 0.01 -0.03 0.03 0.18 -0.02 0.00 0.11 -0.01 -0.01 0.05 -0.02 -0.01 0.18 -0.02 -0.01 0.15 0.00 -0.01 -0.20 0.01 0.01 -0.08 0.00 0.02 0.07 0.00 0.02 -0.12 -0.08 0.07 0.33 -0.12 0.10 0.14 -0.03 0.00 0.13 0.00 -0.01 0.02 -0.03 -0.01 0.25 -0.02 -0.02 0.20 0.00 -0.11 -0.11 0.00 -0.07 -0.36 0.00 0.14 -0.22 0.12 -0.08 0.36 -0.02 0.00 0.27 0.01 0.00 0.02 0.02 -0.11 -0.02 0.00 0.01 0.02 -0.01 0.01 0.09 0.00 0.01 0.05 -0.01 0.01 0.03 -0.01 0.00 0.07 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.16 0.01 0.00 0.03 0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 0.04 0.00 -0.01 0.00 0.04 0.01 0.00 -0.13 0.00 -0.01 -0.09 0.01 -0.01 -0.18 -0.02 0.00 -0.29 0.01 0.01 -0.03 0.02 0.02 -0.04 0.00 0.02 0.14 -0.01 0.08 0.10 -0.02 0.11 -0.08 -0.02 0.00 0.11 0.02 0.00 -0.19 0.00 -0.01 -0.12 0.01 -0.01 -0.28 -0.12 -0.12 -0.29 -0.09 -0.08 -0.44 0.13 0.17 -0.39 0.02 -0.07 0.01 -0.01 -0.01 0.06 -0.03 0.00 0.31 0.19 0.06 0.18 -0.01 -0.01 0.03 -0.01 -0.01 -0.05 -0.01 0.00 -0.09 -0.01 -0.01 -0.06 -0.01 0.00 -0.02 -0.01 -0.01 -0.14 -0.02 0.00 0.06 -0.01 0.00 0.00 -0.02 0.00 0.10 -0.01 0.00 -0.27 0.00 -0.01 -0.29 -0.03 -0.02 0.06 0.00 0.00 -0.11 -0.02 0.00 0.10 -0.01 0.01 -0.10 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.32 0.00 -0.01 -0.38 0.00 -0.01 0.08 -0.08 -0.04 0.07 -0.14 -0.07 0.15 0.00 0.00 -0.17 -0.03 0.00 0.18 0.00 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