Gaussian 09 GINC-KIMIK2031 CBGUSER 000254496 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 422.1161000000001 0 1 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3589.inp" -scrdir="/scratch/" chk=000254496.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254496 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 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 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 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 18 19 20 21 22 23 23 23 24 25 26 26 27 27 17 18 19 20 21 22 18 17 19 20 21 22 28 29 27 28 34 26 29 35 25 25 25 24 24 24 28 29 36 26 27 30 31 32 33 1.203 1.2028 1.2098 1.203 1.2028 1.2098 1.2021 1.2025 1.2 1.2025 1.2021 1.2 1.2084 1.2084 1.4637 1.4157 1.0189 1.4637 1.4157 1.0189 1.5722 1.5643 1.5608 1.5722 1.5643 1.5608 1.4345 1.4345 1.0234 1.5608 1.5608 1.1271 1.121 1.1271 1.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 26 26 29 1 1 8 2 2 7 3 3 9 4 4 10 5 5 11 6 6 12 28 28 29 20 20 20 21 21 22 17 17 17 18 18 19 16 16 16 24 24 30 15 15 15 25 25 32 13 13 15 14 14 16 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 28 34 34 29 35 35 8 25 25 7 25 25 9 25 25 10 24 24 11 24 24 12 24 24 29 36 36 21 22 26 22 26 26 18 19 27 19 27 27 24 30 31 30 31 31 25 32 33 32 33 33 15 23 23 16 23 23 119.0437 117.2038 122.8643 119.0432 117.2041 122.865 129.5792 114.8749 115.5326 129.7697 115.0289 115.186 128.9283 114.3394 116.7317 129.5792 114.8751 115.5325 129.7695 115.0288 115.1861 128.9284 114.3395 116.7315 121.0552 119.4718 119.473 110.0135 108.6733 108.3582 110.2161 109.4259 110.1251 110.0133 108.6727 108.3583 110.2167 109.426 110.1251 111.7951 111.1646 110.1891 108.6028 108.2205 106.6885 111.7952 111.1645 110.189 108.603 108.2202 106.6887 122.4805 124.2547 113.1877 122.4795 124.2543 113.1881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 34 34 34 27 27 34 34 29 29 29 35 35 35 26 26 35 35 1 1 1 8 8 8 2 2 2 7 7 7 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 6 6 6 12 12 12 29 29 36 36 28 28 36 36 20 20 20 21 21 21 22 22 22 17 17 17 18 18 18 19 19 19 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 26 26 26 26 26 26 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 25 32 33 25 32 33 13 23 13 23 24 30 31 24 30 31 14 23 14 23 18 19 27 18 19 27 17 19 27 17 19 27 17 18 27 17 18 27 21 22 26 21 22 26 20 22 26 20 22 26 20 21 26 20 21 26 13 15 13 15 14 16 14 16 16 30 31 16 30 31 16 30 31 15 32 33 15 32 33 15 32 33 104.702 -16.8475 -134.912 -85.7716 152.6789 34.6144 1.2567 -175.6746 -167.6458 15.4229 104.6998 -16.8494 -134.9138 -85.7711 152.6796 34.6153 1.2472 -175.6647 -167.6581 15.43 -106.9081 132.3409 12.6836 74.29 -46.461 -166.1184 -157.5143 -37.6967 83.5461 23.7756 143.5932 -95.164 -84.8467 154.5278 33.7028 95.4076 -25.2178 -146.0429 -106.896 132.3532 12.6956 74.2944 -46.4564 -166.114 -157.5214 -37.7033 83.5391 23.7715 143.5895 -95.168 -84.8517 154.5226 33.698 95.4126 -25.2132 -146.0378 31.9636 -151.1684 -148.0373 28.8307 31.9579 -151.1939 -148.0412 28.807 175.2369 -61.747 53.7073 -64.8034 58.2127 173.667 56.4941 179.5102 -65.0355 175.2382 -61.7457 53.7088 -64.8022 58.2139 173.6684 56.496 179.5121 -65.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 17766 NPrTT= 95025 LenC2= 12631 LenP2D= 39394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.58D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00231 0.00290 0.00357 0.00464 0.00526 0.00591 0.00677 0.00951 0.00960 0.01158 0.01222 0.01235 0.01237 0.01330 0.01472 0.01482 0.04237 0.04393 0.04679 0.04997 0.05079 0.05168 0.05364 0.05471 0.05562 0.05635 0.05732 0.06104 0.06156 0.06373 0.06548 0.06678 0.08006 0.08285 0.09205 0.09311 0.12844 0.12934 0.14984 0.15350 0.15580 0.16006 0.16227 0.16508 0.17487 0.18062 0.19848 0.21124 0.22093 0.22225 0.22660 0.22859 0.23859 0.24795 0.24983 0.25001 0.25025 0.25052 0.25146 0.25274 0.25360 0.25555 0.25617 0.25864 0.25983 0.26464 0.26564 0.26794 0.27077 0.28548 0.29400 0.30277 0.30873 0.31248 0.31423 0.31631 0.33105 0.34685 0.36566 0.36623 0.40309 0.40400 0.42865 0.43127 0.43804 0.44591 0.44631 0.63675 0.76911 0.95841 0.98426 1.00146 1.00572 1.00758 1.03302 1.03428 1.03537 1.03688 1.03882 1.04297 1.04943 RFO step: Lambda=-1.10917926D-07. 1 2 0.00101305 0.00000060 0.00000049 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.42378 2.41220 2.42329 2.42379 2.41220 2.42327 2.40899 2.40231 2.40284 2.40239 2.40894 2.40277 2.36528 2.36529 2.74763 2.66279 1.93254 2.74764 2.66276 1.93255 2.95615 2.95560 2.97332 2.95587 2.95566 2.97344 2.68452 2.68451 1.93364 2.91245 2.91239 2.09059 2.08688 2.09060 2.08690 2.07666 2.04850 2.11697 2.07669 2.04855 2.11695 2.23127 1.97952 2.07238 2.23054 2.05611 1.99629 2.21638 2.01994 2.04678 2.23120 1.97970 2.07227 2.23059 2.05610 1.99626 2.21650 2.01984 2.04676 2.15307 2.06503 2.06508 1.90420 1.84602 1.93741 1.87653 1.93158 1.96477 1.90419 1.84585 1.93712 1.87671 1.93167 1.96496 1.95344 1.87081 1.97557 1.89697 1.87825 1.88660 1.95357 1.87068 1.97566 1.89695 1.87823 1.88654 2.15290 2.17884 1.95075 2.15289 2.17882 1.95079 2.19852 0.12018 -1.95826 -1.24285 2.96200 0.88355 0.03788 -3.06565 -2.79178 0.38788 2.19870 0.12034 -1.95822 -1.24241 2.96241 0.88385 0.03804 -3.06549 -2.79190 0.38775 -2.96628 1.30283 -0.83324 0.18151 -1.83256 2.31455 -1.99472 -0.00060 2.15214 1.16877 -3.12029 -0.96755 -2.58536 1.66505 -0.46718 0.56910 -1.46367 2.68729 -2.96781 1.30143 -0.83470 0.18094 -1.83301 2.31405 -1.99473 -0.00050 2.15183 1.16843 -3.12052 -0.96819 -2.58446 1.66595 -0.46591 0.57027 -1.46251 2.68881 0.42562 -2.75471 -2.71591 0.38695 0.42560 -2.75472 -2.71606 0.38681 -2.96921 -0.90635 1.13278 -0.85210 1.21076 -3.03329 1.24835 -2.97198 -0.93284 -2.96882 -0.90605 1.13299 -0.85184 1.21092 -3.03322 1.24904 -2.97138 -0.93234 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00008 -0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00017 -0.00007 -0.00004 0.00011 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00011 -0.00008 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00008 -0.00010 -0.00001 0.00003 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00010 -0.00010 0.00005 0.00005 0.00007 -0.00008 -0.00002 0.00000 0.00003 0.00008 -0.00001 0.00007 -0.00003 0.00004 -0.00004 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00014 0.00014 0.00018 0.00004 0.00003 0.00007 -0.00009 -0.00001 0.00002 0.00010 0.00009 0.00012 0.00019 0.00003 0.00005 0.00012 -0.00013 -0.00018 -0.00005 -0.00010 -0.00026 -0.00024 -0.00022 0.00001 0.00003 0.00005 0.00067 0.00063 0.00068 0.00062 0.00058 0.00063 -0.00023 -0.00014 -0.00025 -0.00020 -0.00011 -0.00022 -0.00025 -0.00027 -0.00024 -0.00021 -0.00023 -0.00020 0.00043 0.00035 0.00050 0.00047 0.00040 0.00055 -0.00044 -0.00045 -0.00059 -0.00032 -0.00033 -0.00047 0.00005 -0.00003 0.00009 0.00001 0.00010 0.00015 0.00006 0.00011 0.00020 0.00018 0.00009 0.00019 0.00018 0.00009 0.00035 0.00033 0.00024 0.00019 0.00020 0.00017 0.00013 0.00015 0.00012 0.00022 0.00023 0.00020 -0.00011 0.00002 0.00007 -0.00009 0.00003 0.00007 -0.00013 0.00015 0.00005 0.00004 -0.00006 0.00011 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00019 0.00039 -0.00026 -0.00009 0.00035 -0.00035 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00005 0.00004 -0.00001 0.00002 0.00002 -0.00007 0.00020 -0.00013 0.00009 -0.00009 0.00000 0.00005 -0.00008 0.00002 0.00005 0.00005 -0.00009 0.00004 -0.00011 0.00006 -0.00008 0.00000 0.00008 0.00004 -0.00002 -0.00002 -0.00006 0.00008 -0.00012 0.00014 -0.00010 0.00007 0.00007 0.00015 0.00003 0.00001 -0.00021 -0.00004 -0.00003 0.00006 0.00003 -0.00006 -0.00002 0.00001 -0.00008 0.00015 0.00002 -0.00009 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00013 0.00019 0.00006 0.00055 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-0.00005 0.00028 -0.00023 0.00008 -0.00006 -0.00002 0.00007 -0.00013 0.00006 0.00006 0.00009 -0.00014 0.00003 -0.00007 0.00003 -0.00006 -0.00002 0.00008 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00022 0.00019 -0.00005 0.00014 -0.00002 0.00014 0.00003 0.00004 -0.00013 -0.00005 0.00004 0.00003 0.00007 -0.00010 -0.00001 -0.00005 -0.00008 0.00016 0.00002 -0.00010 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00027 0.00033 0.00024 0.00059 0.00065 0.00055 0.00002 -0.00003 -0.00031 -0.00036 0.00015 0.00022 0.00022 0.00015 0.00023 0.00022 -0.00021 -0.00016 -0.00021 -0.00015 -0.00069 -0.00079 -0.00084 -0.00036 -0.00047 -0.00051 0.00031 0.00048 0.00037 0.00035 0.00052 0.00041 0.00005 -0.00001 0.00015 0.00027 0.00020 0.00037 0.00171 0.00151 0.00148 0.00101 0.00081 0.00079 0.00032 0.00038 0.00065 0.00052 0.00058 0.00085 -0.00104 -0.00109 -0.00125 -0.00101 -0.00106 -0.00122 0.00013 0.00018 0.00011 0.00016 0.00020 0.00014 0.00022 0.00016 0.00070 0.00070 0.00059 0.00048 0.00048 0.00037 0.00079 0.00079 0.00067 0.00047 0.00056 0.00049 0.00038 0.00048 0.00041 0.00031 0.00040 0.00033 2.42371 2.41220 2.42334 2.42373 2.41220 2.42332 2.40891 2.40238 2.40286 2.40241 2.40889 2.40283 2.36529 2.36529 2.74767 2.66279 1.93253 2.74766 2.66278 1.93254 2.95614 2.95592 2.97302 2.95589 2.95598 2.97313 2.68451 2.68450 1.93364 2.91237 2.91229 2.09061 2.08692 2.09063 2.08692 2.07667 2.04854 2.11700 2.07666 2.04854 2.11699 2.23123 1.97979 2.07215 2.23062 2.05605 1.99627 2.21645 2.01980 2.04684 2.23125 1.97978 2.07213 2.23062 2.05603 1.99629 2.21644 2.01982 2.04684 2.15309 2.06503 2.06507 1.90417 1.84600 1.93718 1.87672 1.93152 1.96491 1.90418 1.84598 1.93715 1.87675 1.93154 1.96491 1.95348 1.87084 1.97564 1.89687 1.87825 1.88656 1.95349 1.87085 1.97568 1.89685 1.87823 1.88652 2.15287 2.17886 1.95077 2.15288 2.17885 1.95077 2.19880 0.12052 -1.95803 -1.24226 2.96265 0.88410 0.03790 -3.06568 -2.79209 0.38752 2.19885 0.12056 -1.95800 -1.24226 2.96264 0.88408 0.03783 -3.06565 -2.79211 0.38760 -2.96697 1.30204 -0.83408 0.18115 -1.83303 2.31404 -1.99441 -0.00012 2.15251 1.16912 -3.11977 -0.96714 -2.58531 1.66504 -0.46702 0.56937 -1.46347 2.68765 -2.96610 1.30293 -0.83322 0.18195 -1.83219 2.31484 -1.99441 -0.00012 2.15248 1.16895 -3.11994 -0.96734 -2.58550 1.66486 -0.46716 0.56926 -1.46357 2.68760 0.42576 -2.75452 -2.71580 0.38711 0.42580 -2.75458 -2.71583 0.38697 -2.96851 -0.90566 1.13337 -0.85162 1.21124 -3.03292 1.24914 -2.97119 -0.93217 -2.96835 -0.90549 1.13348 -0.85146 1.21140 -3.03282 1.24934 -2.97098 -0.93201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.004987 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833113e-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 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 18 19 20 21 22 23 23 23 24 25 26 26 27 27 17 18 19 20 21 22 18 17 19 20 21 22 28 29 27 28 34 26 29 35 25 25 25 24 24 24 28 29 36 26 27 30 31 32 33 1.2826 1.2765 1.2823 1.2826 1.2765 1.2823 1.2748 1.2712 1.2715 1.2713 1.2748 1.2715 1.2517 1.2517 1.454 1.4091 1.0227 1.454 1.4091 1.0227 1.5643 1.564 1.5734 1.5642 1.5641 1.5735 1.4206 1.4206 1.0232 1.5412 1.5412 1.1063 1.1043 1.1063 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 28 26 26 29 1 1 8 2 2 7 3 3 9 4 4 10 5 5 11 6 6 12 28 28 29 20 20 20 21 21 22 17 17 17 18 18 19 16 16 16 24 24 30 15 15 15 25 25 32 13 13 15 14 14 16 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 28 34 34 29 35 35 8 25 25 7 25 25 9 25 25 10 24 24 11 24 24 12 24 24 29 36 36 21 22 26 22 26 26 18 19 27 19 27 27 24 30 31 30 31 31 25 32 33 32 33 33 15 23 23 16 23 23 118.9836 117.3701 121.2932 118.9856 117.3733 121.2922 127.8426 113.4179 118.7384 127.8006 117.8064 114.379 126.9895 115.7339 117.2719 127.8382 113.4282 118.7321 127.8031 117.806 114.3773 126.9962 115.7284 117.2705 123.3619 118.3175 118.3206 109.1026 105.7693 111.0052 107.517 110.6711 112.573 109.1021 105.7593 110.9888 107.5278 110.6765 112.5837 111.9236 107.1896 113.1918 108.6882 107.6159 108.0945 111.9312 107.1822 113.197 108.6873 107.6146 108.0907 123.3522 124.8386 111.77 123.3513 124.8373 111.7721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 34 34 34 27 27 34 34 29 29 29 35 35 35 26 26 35 35 1 1 1 8 8 8 2 2 2 7 7 7 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 6 6 6 12 12 12 29 29 36 36 28 28 36 36 20 20 20 21 21 21 22 22 22 17 17 17 18 18 18 19 19 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 26 26 26 26 26 26 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 25 32 33 25 32 33 13 23 13 23 24 30 31 24 30 31 14 23 14 23 18 19 27 18 19 27 17 19 27 17 19 27 17 18 27 17 18 27 21 22 26 21 22 26 20 22 26 20 22 26 20 21 26 20 21 26 13 15 13 15 14 16 14 16 16 30 31 16 30 31 16 30 31 15 32 33 15 32 33 15 32 125.9661 6.886 -112.2002 -71.2099 169.71 50.6238 2.1706 -175.6486 -159.9571 22.2237 125.9764 6.895 -112.1977 -71.1848 169.7337 50.641 2.1798 -175.6399 -159.964 22.2163 -169.9554 74.6469 -47.7413 10.4 -104.9978 132.614 -114.2893 -0.0344 123.3087 66.9655 -178.7796 -55.4365 -148.1302 95.4004 -26.7672 32.6073 -83.8621 153.9703 -170.0431 74.5662 -47.8248 10.3671 -105.0236 132.5854 -114.2897 -0.0284 123.291 66.946 -178.7926 -55.4733 -148.0784 95.4517 -26.6948 32.674 -83.7958 154.0576 24.3863 -157.8331 -155.6099 22.1707 24.3852 -157.8337 -155.6186 22.1625 -170.1233 -51.9303 64.9037 -48.8215 69.3715 -173.7946 71.5252 -170.2818 -53.4478 -170.1008 -51.913 64.9153 -48.8071 69.3808 -173.791 71.5645 -170.2476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 422.1161000000001 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445951 0.000000 3.802801 3.793835 0.000000 12.238333 9.667561 11.259332 0.000000 9.666380 7.692569 7.870776 4.445870 0.000000 11.259430 7.871791 9.316470 3.802993 3.793792 0.000000 3.256789 2.177480 4.601557 10.867967 9.149974 9.645523 0.000000 2.176406 4.017856 3.483059 13.110927 10.492130 11.556384 3.109608 0.000000 4.343363 2.629711 2.174430 11.498082 8.677355 9.245682 3.706570 3.117043 0.000000 13.110547 10.493009 11.555934 2.176406 4.017944 3.483082 11.957637 13.875779 11.943928 0.000000 10.867020 9.150354 9.644688 3.256632 2.177479 4.601538 10.337558 11.957014 10.462078 3.109626 0.000000 11.497408 8.677814 9.244998 4.343447 2.629718 2.174430 10.462272 11.943599 9.628830 3.117106 3.706516 0.000000 4.785533 3.447151 5.140733 7.542482 5.873528 7.066405 3.760078 5.839169 5.382267 8.662623 6.726466 7.611389 0.000000 7.542265 5.874028 7.066247 4.785430 3.446772 5.140588 6.726674 8.662552 7.611558 5.839070 3.759948 5.382024 3.038135 0.000000 4.073356 3.033671 3.016828 8.579751 5.711260 7.308270 3.936772 4.818510 3.812291 9.191548 7.151631 7.424559 2.302579 4.128936 0.000000 8.579969 5.712198 7.308497 4.073380 3.033580 3.016726 7.152309 9.191982 7.425218 4.818494 3.936818 3.812219 4.129171 2.302574 4.758614 0.000000 1.203026 3.628211 3.115539 12.175397 9.565043 10.850324 2.693910 1.202508 3.232481 12.976668 10.934802 11.175370 4.813550 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6.011856 8.353178 3.237586 4.539357 1.022658 4.721854 4.340371 3.341565 3.008217 8.177978 6.126097 7.238024 2.540955 6.757107 2.877676 6.089597 2.127696 2.127988 3.868830 6.240260 6.830970 2.982873 2.500192 0.000000 8.865388 6.147558 6.675016 4.692416 3.692066 2.310991 6.011221 8.692049 8.355073 5.301034 3.958056 4.266395 4.539403 3.237581 4.721832 1.022664 8.178049 6.126444 7.239092 4.340114 3.341282 3.007181 2.540947 2.877424 6.757300 2.127741 6.089615 3.868843 2.127970 2.982996 2.500244 6.240209 6.830995 4.717409 0.000000 6.707703 4.465921 4.380298 6.708383 4.465104 4.379231 4.525014 6.812687 6.181034 6.812412 4.525799 6.179372 3.228312 3.228348 2.497710 2.497769 6.120248 4.333038 5.001674 6.120196 4.332845 5.000639 1.023238 4.632937 4.633063 3.930866 3.930814 2.108109 2.108140 4.326262 4.596967 4.326108 4.596967 2.360018 2.359988 0.000000 0.4126181 0.0553661 0.0542976 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 17766 NPrTT= 95025 LenC2= 12469 LenP2D= 38780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.55D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1774.66426758092 -1774.36317506649 0.301092514427 -1772.18014855650 2.183026509992 -1769.30595126537 2.874197291134 -1769.30583640158 0.000114863782 -1758.25012733891 11.055709062670 -1751.64042196571 6.609705373199 -1702.25773789760 49.382684068110 -1764.54754208390 -62.289804186297 -1753.90209502570 10.645447058206 -1774.68149577611 -20.779400750415 -1767.74393147215 6.937564303962 -1774.71068092417 -6.966749452019 -1774.99936929363 -0.288688369457 -1775.89385682660 -0.894487532979 -1775.96446442810 -0.070607601499 -1776.02854249783 -0.064078069725 -1776.07690935018 -0.048366852351 -1776.08073955123 -0.003830201053 -1776.08133004189 -0.000590490660 -1776.08179518293 -0.000465141043 -1776.08187498723 -0.000079804295 -1776.08187756832 -0.000002581091 -1776.08188895696 -0.000011388644 -1776.08191048566 -0.000021528700 -1776.08196159212 -0.000051106455 -1776.08199201401 -0.000030421889 -1776.08201261386 -0.000020599853 -1776.08201594380 -0.000003329939 -1776.08201648242 -0.000000538616 -1776.08201653340 -0.000000050978 -1776.08201654237 -0.000000008979 -1776.08201654300 -0.000000000624 -1776.08201654309 -0.000000000095 -1776.08201654325 -0.000000000152 -1776.08201654 35 1.772362265482e+03 -1.008730193301e+04 3.579778165263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42613269e-04 1.14479271e+00 7.67162439e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005665781 -0.089595498 -0.055253252 0.075706668 0.059708924 0.041336433 0.018896308 0.025398337 -0.100022044 0.005673130 -0.089638859 0.055183599 -0.075717732 0.059738215 -0.041269570 -0.018861355 0.025337663 0.100045972 -0.051328175 -0.082288917 0.048386388 -0.084515873 0.055752617 0.038153633 -0.022201656 0.069432046 0.077411589 0.084509435 0.055776462 -0.038132030 0.051311197 -0.082256711 -0.048459256 0.022184614 0.069479782 -0.077373687 -0.010740596 -0.059592091 0.025630280 0.010724634 -0.059580838 -0.025666426 -0.003204717 -0.006164165 0.003074403 0.003196766 -0.006169801 -0.003070907 0.074402742 0.033142744 0.018132588 -0.024349345 0.019519300 -0.077076656 -0.002801719 -0.078813987 0.021552502 -0.074406448 0.033159286 -0.018094984 0.024372944 0.019463995 0.077077376 0.002779083 -0.078802496 -0.021606630 -0.000007271 -0.001708368 0.000007521 -0.019767297 -0.016153884 0.016699196 0.019782197 -0.016150331 -0.016697041 -0.000659460 -0.006833864 0.006228549 0.000658161 -0.006827491 -0.006232457 0.011596555 0.061398743 -0.025291252 -0.011568373 0.061397381 0.025307357 -0.003669634 0.015193251 0.000571577 -0.002299091 0.000635984 -0.011394284 0.003671620 0.015190870 -0.000560002 0.002296386 0.000627383 0.011397231 0.003821428 0.000621280 -0.001340176 -0.003820159 0.000621439 0.001344981 0.000000814 -0.001018401 -0.000000521 0.100045972 0.042771423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.18078947482 -1776.18089098150 -0.000101506681 -1776.18083856662 0.000052414880 -1776.18089105739 -0.000052490763 -1776.18089345917 -0.000002401788 -1776.18089390371 -0.000000444536 -1776.18089394677 -0.000000043065 -1776.18089394860 -0.000000001824 -1776.18089394883 -0.000000000229 -1776.18089394883 0.000000000003 -1776.18089394892 -0.000000000094 -1776.18089395 11 1.769478374987e+03 -9.952744804928e+03 3.514496336566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.15971 0.83053 0.90462 0.59401 0.94918 0.98144 0.96716 0.05433 0.20382 0.22612 1.15912 0.83118 0.82204 0.72464 0.95373 0.97589 1.20012 0.15670 0.16806 0.50784 1.17474 0.81349 0.77607 0.50094 0.83105 0.81122 0.77191 -0.02436 0.01476 0.00562 1.17474 0.81349 0.77608 0.50095 0.83107 0.81107 0.77202 -0.02430 0.01476 0.00556 1.17423 0.81425 0.73035 0.66328 0.77369 0.91818 0.97872 0.01775 0.10230 0.23937 1.17423 0.81425 0.73035 0.66327 0.77370 0.91835 0.97855 0.01772 0.10247 0.23923 1.17448 0.81441 0.79425 0.11949 0.83988 0.85429 0.79424 0.09345 0.06121 0.11914 1.17448 0.81441 0.79425 0.11949 0.83988 0.85424 0.79430 0.09347 0.06128 0.11907 0.49213 0.20016 0.50287 0.19448 0.49213 0.20015 0.50286 0.19448 0.48396 0.17306 0.48394 0.17302 0.49044 0.19023 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 34 35 36 O O O O O O O O O O O O O O N N N N N N N N N C C C C C C H H H H H H H -0.152733 -0.140323 -0.172167 -0.152743 -0.140343 -0.172190 -0.128181 -0.114998 -0.115369 -0.115013 -0.128150 -0.115314 -0.206768 -0.206786 -0.427166 -0.427166 0.108717 0.108974 0.129025 0.108634 0.108976 0.129085 -0.499333 0.324566 0.324575 -0.412100 -0.412107 0.335155 0.335141 0.307708 0.302651 0.307729 0.302655 0.342985 0.343041 0.319335 0.00000 6.24508803e-04 7.05235685e-01 3.05526796e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 1.7925 0.0008 1.7925 -203.0969 -187.4605 -172.0019 -0.0139 14.2191 -0.0102 -15.5771 0.0592 15.5179 -0.0139 14.2191 -0.0102 0.0335 -51.4089 -0.0956 0.0658 -64.9583 -0.0305 -0.0312 -28.5655 0.0049 -15.9974 -22160.0381 -1802.2173 -1284.8043 0.4581 -231.6437 0.5209 -0.1122 -210.3016 -0.1889 -3794.1883 -3638.5539 -529.9015 -0.0855 -134.6904 0.1109 0 -1776.1808939 6.274E-9 2.595E-5 -11.5812093,0.0440271,11.5371822,-0.0103335,10.5715494,-0.0075569 C01 [X(C6H7N9O14)] 0.0006245 0.7052357 0.0003055 @ -0.000051577 0.000001197 -0.000000350 -0.000001450 0.000007480 -0.000006295 0.000006848 -0.000022015 0.000023485 0.000000685 -0.000027281 -0.000006533 -0.000018400 0.000002618 0.000001949 0.000009087 0.000011911 -0.000000999 -0.000007335 0.000031458 -0.000039125 -0.000012081 0.000025127 0.000041024 -0.000013293 0.000006768 0.000020744 -0.000003486 -0.000010705 -0.000027890 -0.000018420 0.000019182 0.000025480 0.000030471 0.000014935 -0.000001920 -0.000006492 0.000006154 0.000001679 0.000004920 0.000004537 -0.000005851 -0.000013095 0.000021197 -0.000010493 -0.000008152 0.000011207 -0.000010462 0.000091175 -0.000047574 -0.000054051 0.000037425 -0.000030335 0.000098206 0.000009664 -0.000030142 -0.000015023 -0.000006016 0.000044458 0.000054158 0.000003769 -0.000024182 -0.000099041 -0.000007480 -0.000059432 -0.000013426 -0.000001568 -0.000003062 0.000002366 -0.000018587 0.000027424 0.000043777 -0.000051798 0.000033455 -0.000029096 0.000003876 0.000019577 -0.000007170 0.000018249 0.000004403 0.000005239 0.000017456 -0.000003521 0.000005420 -0.000011066 -0.000013642 -0.000006480 0.000014778 -0.000006564 -0.000013506 0.000017549 -0.000004825 0.000007291 -0.000025141 -0.000004681 0.000012549 -0.000004134 -0.000000094 0.000000122 -0.000000160 0.000003751 0.000015388 0.000011599 -0.000007155 -0.000010624 0.000002181 -0.000001630 -0.000000543 422.1161000000001 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000254496 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C6H7N9O14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.1161000000001 0 1 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5477.inp" -scrdir="/scratch/" chk=000254496-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 000254496 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 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 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| 0.000122 0.000030 0.031995 0.012535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2892.5891794656 304 724 304 109 109 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 36 36 36 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 0 0 0 422.1161000000001 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601880 0.000000 3.921670 3.242587 0.000000 13.007019 10.821495 11.008337 0.000000 10.820067 8.558833 7.834834 4.601627 0.000000 11.006524 7.834633 8.398840 3.920700 3.243105 0.000000 4.116416 2.291110 4.391801 10.383838 8.965384 8.043560 0.000000 2.293855 3.513261 4.562404 13.079526 11.198108 10.736773 2.928178 0.000000 3.188920 3.073688 2.285451 12.888411 9.959075 10.103448 4.334655 3.239948 0.000000 13.078219 11.198671 10.737650 2.293859 3.513152 4.562521 11.021748 13.480953 12.831962 0.000000 10.383511 8.966966 8.045646 4.116876 2.291112 4.392072 8.853020 11.022644 10.209336 2.927325 0.000000 12.886062 9.958046 10.102201 3.188805 3.072342 2.285475 10.207173 12.830684 11.990726 3.240595 4.333933 0.000000 5.280242 5.000358 5.151677 8.009813 7.093171 6.847984 3.577646 5.568574 6.350328 8.446887 6.183977 8.606016 0.000000 8.007990 7.093819 6.849304 5.282295 5.000081 5.150726 6.183098 8.446681 8.606857 5.568951 3.578508 6.350132 2.994950 0.000000 4.262609 3.547126 2.851086 8.862000 6.652339 6.861341 3.231305 4.756366 4.399184 8.899600 6.300167 8.647151 2.343385 4.216997 0.000000 8.860881 6.653285 6.862509 4.263409 3.546687 2.850035 6.299432 8.899820 8.648819 4.756208 3.231876 4.398457 4.217020 2.343366 4.676497 0.000000 1.282608 3.459692 3.617083 12.499009 10.406333 10.272379 2.993543 1.271246 2.708940 12.723048 10.143088 12.262989 4.907449 7.707015 3.850599 8.294328 0.000000 3.698919 1.276481 3.263351 10.679338 8.698265 8.069889 1.274781 2.721795 3.169032 11.093600 8.774433 10.184498 4.053802 6.501024 2.883005 6.466048 2.548468 0.000000 2.998595 2.659403 1.282348 11.702237 8.846572 9.071154 3.695569 3.344266 1.271527 11.628022 8.984067 10.927407 5.198511 7.355415 3.149325 7.465949 2.501946 2.530635 0.000000 12.497959 10.407115 10.273483 1.282617 3.459606 3.616854 10.142421 12.723320 12.264585 1.271291 2.993270 2.709522 7.707479 4.908092 8.294398 3.850622 12.050999 10.299751 11.069473 0.000000 10.678225 8.698926 8.070866 3.699064 1.276481 3.263642 8.773467 11.093601 10.185975 2.721498 1.274756 3.168258 6.500951 4.053899 6.465762 2.882912 10.299508 8.665720 9.004465 2.548379 0.000000 11.700462 8.846353 9.071005 2.998050 2.659187 1.282338 8.982317 11.627312 10.928349 3.344552 3.695483 1.271490 7.354694 5.198196 7.464906 3.148663 11.068490 9.003633 9.840413 2.502043 2.530539 0.000000 6.532499 4.858213 4.772888 6.533606 4.857445 4.771722 4.426887 6.740637 6.505411 6.740497 4.427665 6.504125 2.369853 2.369842 2.342732 2.342748 6.025645 4.458314 5.281793 6.025759 4.458120 5.280895 0.000000 11.159138 8.886724 8.801868 2.384767 2.436877 2.423229 8.753201 11.320542 10.764469 2.444312 2.391060 2.434316 6.556324 4.011705 6.913824 2.482489 10.659927 8.836092 9.589417 1.564178 1.564068 1.573478 4.655247 0.000000 2.384753 2.436854 2.423253 11.160290 8.885956 8.800866 2.391076 2.444487 2.434307 11.320427 8.754061 10.762838 4.011538 6.556281 2.482570 6.913973 1.564328 1.564036 1.573414 10.660091 8.835970 9.588495 4.655340 9.229568 0.000000 10.185369 8.085618 8.264751 2.842606 3.528565 2.798247 7.628799 10.264076 10.091541 3.595017 2.910134 3.707411 5.298144 2.811256 6.035104 1.453989 9.661803 7.878898 8.897470 2.559338 2.554109 2.590925 3.698216 1.541202 8.318330 0.000000 2.841547 3.528713 2.798860 10.186650 8.084645 8.263559 2.909935 3.595067 3.707215 10.263879 7.629482 10.089916 2.811237 5.298061 1.453984 6.035104 2.559184 2.554141 2.591007 9.661919 7.878585 8.896446 3.698193 8.318185 1.541171 7.362132 0.000000 5.258441 4.365248 4.236813 7.750936 6.194524 6.143572 3.525358 5.580352 5.724396 7.991236 5.570743 7.917566 1.251653 2.958137 1.409086 3.663112 4.820371 3.642167 4.503476 7.299696 5.775042 6.686620 1.420584 6.003415 3.604183 4.934162 2.466803 0.000000 7.749530 6.195298 6.144813 5.259862 4.364741 4.235727 5.569922 7.991262 7.918795 5.580404 3.526159 5.723684 2.958160 1.251656 3.663099 1.409073 7.299453 5.775214 6.687496 4.820673 3.642107 4.502859 1.420583 3.604195 6.003471 2.466821 4.934126 2.501136 0.000000 10.152058 8.545154 8.504687 2.995274 4.029852 3.887961 7.886789 10.408838 10.364918 3.558560 2.716608 4.521671 5.125553 2.289710 6.115794 2.070923 9.743302 8.190308 9.131910 2.716068 2.854968 3.529753 3.869857 2.166061 8.475294 1.106290 7.362640 4.931532 2.473828 0.000000 10.736290 8.425303 8.973208 2.586425 4.376458 2.811473 7.856924 10.618023 10.664571 4.019786 3.949270 3.785776 5.745254 3.492430 6.681721 2.144362 10.128773 8.232667 9.505895 2.805512 3.493522 2.746776 4.356187 2.150582 8.831787 1.104327 7.957145 5.515415 3.179421 1.789498 0.000000 2.993403 4.030070 3.888531 10.153444 8.544105 8.503316 2.716555 3.558512 4.521293 10.408597 7.887305 10.363459 2.289494 5.125248 2.070829 6.115659 2.715655 2.855090 3.529741 9.743381 8.189877 9.130861 3.869695 8.475049 2.166028 7.362510 1.106299 2.473642 4.931326 7.278085 7.864342 0.000000 2.585460 4.376533 2.812217 10.737662 8.424353 8.972131 3.949153 4.019745 3.785052 10.617847 7.857607 10.662926 3.492522 5.745240 2.144430 6.681749 2.805364 3.493527 2.746680 10.128934 8.232370 9.504918 4.356213 8.831668 2.150547 7.957156 1.104339 3.179487 5.515431 7.864468 8.644772 1.789473 0.000000 4.692163 3.692777 2.312373 8.866234 6.146558 6.674068 3.957656 5.301427 4.267628 8.691665 6.011855 8.353178 3.237585 4.539357 1.022658 4.721854 4.340371 3.341565 3.008218 8.177977 6.126097 7.238025 2.540955 6.757107 2.877676 6.089596 2.127696 2.127987 3.868830 6.240260 6.830970 2.982872 2.500192 0.000000 8.865388 6.147558 6.675016 4.692416 3.692067 2.310991 6.011221 8.692049 8.355073 5.301035 3.958057 4.266395 4.539402 3.237581 4.721832 1.022664 8.178048 6.126444 7.239092 4.340114 3.341282 3.007182 2.540947 2.877424 6.757300 2.127740 6.089615 3.868843 2.127970 2.982996 2.500244 6.240208 6.830995 4.717409 0.000000 6.707703 4.465921 4.380298 6.708382 4.465105 4.379231 4.525014 6.812687 6.181034 6.812413 4.525799 6.179372 3.228312 3.228348 2.497710 2.497768 6.120247 4.333038 5.001674 6.120196 4.332845 5.000639 1.023238 4.632937 4.633063 3.930865 3.930815 2.108109 2.108140 4.326261 4.596967 4.326107 4.596967 2.360019 2.359988 0.000000 C6H7N9O14 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 0 0 0 422.1161000000001 AuxInfo=1/0/N:26,27,29,28,24,25,16,15,23,20,21,22,17,18,19,14,13,4,10,5,11,6,12,1,8,2,7,3,9/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21,22,23,24,25,26,27,28,29)/CRV:3.3,4.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:36O1O1O1O1O1O1O1O1O1O1O1O1O1O1NNNNNNNNNCCCCC3C3HHHHHHH/rB:;;;;;;;;;;;;;;;s1s8;s2s7;s3s9;s4s10;s5s11;s6s12;;s20s21s22;s17s18s19;s16s24;s15s25;s13s15s23;s14s16s23;s26;s26;s27;s27;s15;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4126181 0.0553661 0.0542976 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= 17766 NPrTT= 95025 LenC2= 12469 LenP2D= 38780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.55D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1774.52560290131 -1773.34292316440 1.182679736914 -1767.18666992779 6.156253236607 -1767.85295510615 -0.666285178351 -1775.06488141797 -7.211926311822 -1774.04715841079 1.017723007179 -1771.76758742696 2.279570983832 -1776.07238454231 -4.304797115350 -1775.97659619711 0.095788345198 -1775.89772013438 0.078876062732 -1776.16737849308 -0.269658358700 -1776.17856215692 -0.011183663844 -1776.18012616534 -0.001564008418 -1776.18078034393 -0.000654178586 -1776.18082032234 -0.000039978418 -1776.18091335312 -0.000093030778 -1776.18069441615 0.000218936972 -1776.18091213225 -0.000217716102 -1776.18092156525 -0.000009433000 -1776.18092824050 -0.000006675246 -1776.18092799420 0.000000246302 -1776.18092839116 -0.000000396965 -1776.18092841042 -0.000000019257 -1776.18092841168 -0.000000001265 -1776.18092841187 -0.000000000190 -1776.18092841216 -0.000000000284 -1776.18092841222 -0.000000000058 -1776.18092841 27 1.769478148767e+03 -9.952744545136e+03 3.514496288491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300010 IEndB= 300010 NGot= 939524096 MDV= 939333447 LenX= 939333447 LenY= 939240590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.72D+02 7.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.56D+03 7.82D+00. 108 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.41D+00 2.01D-01. 108 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.05D-02 8.48D-03. 108 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 6.13D-06 2.34D-04. 45 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 7.28D-10 1.89D-06. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.41D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 588 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.494 -0.004 175.497 0.806 -0.003 162.679 501.020 -0.020 499.786 -56.936 -0.024 462.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4484.200S 2018-02-14T08:19:19.000+01:00 -18.88289 -18.88287 -18.88161 -18.88160 -18.87782 -18.87781 -18.87746 -18.87745 -18.87685 -18.87685 -18.87500 -18.87498 -18.78470 -18.78469 -14.28719 -14.28717 -14.28354 -14.28354 -14.28300 -14.28299 -14.08960 -14.08461 -14.08460 -10.12031 -10.12031 -10.08376 -10.08375 -10.02042 -10.02041 -1.20281 -1.20278 -1.18573 -1.18572 -1.18275 -1.18275 -1.04344 -1.04339 -1.04004 -1.04004 -1.03747 -1.03745 -1.02687 -1.00506 -0.92204 -0.91652 -0.89671 -0.86779 -0.85951 -0.73469 -0.71257 -0.71156 -0.71075 -0.70903 -0.70594 -0.63636 -0.59874 -0.58939 -0.57880 -0.57579 -0.57278 -0.57123 -0.56802 -0.56260 -0.56181 -0.55121 -0.53828 -0.52896 -0.52502 -0.51894 -0.51871 -0.51289 -0.51285 -0.50636 -0.50630 -0.50610 -0.50610 -0.49527 -0.48816 -0.47448 -0.47111 -0.44184 -0.43750 -0.42514 -0.40217 -0.39778 -0.39393 -0.34911 -0.34894 -0.34637 -0.34522 -0.33872 -0.33851 -0.33614 -0.33613 -0.32637 -0.32633 -0.32235 -0.32230 -0.31573 -0.31548 -0.31028 -0.31027 -0.30783 -0.30781 -0.28670 -0.28526 -0.27680 -0.26693 -0.25771 -0.20435 -0.20432 -0.19760 -0.19752 -0.19320 -0.19310 -0.08439 -0.04643 -0.04626 -0.03548 -0.03482 -0.03336 -0.03334 -0.02991 -0.00406 0.03089 0.05076 0.05279 0.05846 0.06109 0.06559 0.06977 0.06999 0.07843 0.08265 0.09151 0.09810 0.10836 0.12239 0.12818 0.13062 0.14726 0.15069 0.17045 0.17587 0.18908 0.18912 0.19244 0.19431 0.20202 0.20697 0.22181 0.23013 0.23908 0.24724 0.25082 0.25214 0.26077 0.26587 0.27586 0.27687 0.28390 0.29228 0.29242 0.31276 0.32386 0.34797 0.35761 0.37279 0.38227 0.39406 0.40432 0.41023 0.41407 0.42034 0.43322 0.43684 0.43734 0.45754 0.45882 0.47430 0.47514 0.48100 0.48295 0.48977 0.49058 0.49339 0.50205 0.50911 0.51698 0.51895 0.52151 0.52780 0.52811 0.53747 0.55827 0.56024 0.57640 0.57805 0.57978 0.58353 0.58543 0.59427 0.59757 0.60293 0.63835 0.64433 0.64989 0.65088 0.65136 0.66128 0.67750 0.68661 0.69688 0.69763 0.70490 0.71206 0.72360 0.72522 0.73085 0.73859 0.74594 0.75390 0.75584 0.75744 0.77281 0.77761 0.79027 0.79321 0.79977 0.80298 0.80595 0.82274 0.82393 0.82848 0.85282 0.87254 0.89526 0.89947 0.91981 0.93700 0.95345 0.95887 0.99057 1.01514 1.03706 1.06707 1.06761 1.07624 1.09406 1.12494 1.13006 1.15328 1.18708 1.20780 1.21706 1.22091 1.26997 1.27542 1.34492 1.41483 1.43120 1.52509 1.52673 1.56467 1.56660 1.61055 1.62123 1.63617 1.66206 1.66627 1.67981 1.68376 1.68979 1.75163 1.75211 22.31290 22.35619 22.38834 22.38944 22.53229 22.53462 31.17697 31.17787 31.21995 31.22484 31.24000 31.24101 31.41071 31.43388 31.44622 41.36837 41.36841 41.39181 41.39222 41.40753 41.40841 41.46629 41.46710 41.47837 41.47919 41.49516 41.50751 41.50779 41.51212 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 34 35 36 O O O O O O O O O O O O O O N N N N N N N N N C C C C C C H H H H H H H -0.152738 -0.140307 -0.172160 -0.152748 -0.140326 -0.172184 -0.128180 -0.114979 -0.115357 -0.114994 -0.128149 -0.115301 -0.206775 -0.206793 -0.427174 -0.427173 0.108751 0.109039 0.129073 0.108668 0.109043 0.129135 -0.499338 0.324310 0.324322 -0.412067 -0.412072 0.335192 0.335178 0.307711 0.302653 0.307731 0.302656 0.342983 0.343039 0.319333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O O O O O O N N N N N N N N N C C C C C C -0.152738 -0.140307 -0.172160 -0.152748 -0.140326 -0.172184 -0.128180 -0.114979 -0.115357 -0.114994 -0.128149 -0.115301 -0.206775 -0.206793 -0.084191 -0.084134 0.108751 0.109039 0.129073 0.108668 0.109043 0.129135 -0.180005 0.324310 0.324322 0.198296 0.198315 0.335192 0.335178 0.00000 -5.97255768e-04 7.05236970e-01 1.39297686e-04 2.72493991e+02 -3.85946358e-03 1.75496793e+02 8.06395903e-01 -2.65782164e-03 1.62678899e+02 -0.9678 0.0004 0.0006 0.0009 2.6461 4.3660 14.2821 18.0872 21.4028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1883 17.8404 21.4012 34.5230 35.5170 42.7058 43.0238 46.2579 62.2192 67.4810 74.9299 78.6522 80.7329 89.6277 116.8721 138.7869 150.4299 162.8809 169.3383 179.9038 191.7567 191.9074 202.8581 228.1474 241.3739 255.0403 290.3359 309.2753 319.3021 333.0930 333.1572 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3.8211 6.0341 1.7447 1.4967 2.8499 6.1735 8.8569 5.1565 7.8067 8.4090 8.9965 13.1800 10.4695 6.0520 11.4793 9.4201 6.0204 6.7526 10.4240 10.6658 5.2218 4.0334 2.5818 2.6807 9.0510 7.6971 5.8562 4.0622 13.5441 3.1504 13.3047 10.8683 4.0272 4.0031 7.4750 2.1568 1.1779 1.4669 1.3046 1.3440 3.3606 9.2813 9.9254 8.5290 1.7329 1.6879 2.0262 2.7791 2.5226 2.2371 2.1406 5.4142 9.3803 1.0592 1.0592 1.1035 1.1035 1.0777 1.0780 1.0778 0.0015 0.0023 0.0037 0.0095 0.0086 0.0154 0.0160 0.0185 0.0277 0.0283 0.0441 0.0497 0.0591 0.0281 0.1186 0.1260 0.1502 0.2125 0.1971 0.2265 0.1984 0.2560 0.2092 0.3187 0.3188 0.2600 0.2248 0.1863 0.2717 0.9836 0.9695 0.6664 0.4271 1.1231 0.9949 0.4933 0.6611 0.9171 1.1073 0.2075 1.9420 1.8823 0.7673 1.2270 0.3681 0.3335 0.6965 1.5568 2.3930 1.4849 2.2832 2.5287 2.7426 4.0257 3.2703 2.0264 3.9587 3.2530 2.1295 2.4873 4.5347 4.8136 2.7149 2.1310 1.6731 1.7530 6.1779 5.3391 4.3081 3.1712 10.6490 2.4849 10.6011 8.6605 3.2499 3.4447 6.5544 1.9182 1.0738 1.3649 1.3810 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