Gaussian 09 GINC-KIMIK2065 CBGUSER 000234001 EM64L-G09RevD.01 18-Dec-2017 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 236.20889999999986 0 1 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28109.inp" -scrdir="/scratch/" chk=000234001.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 15 17 7 11 7 12 13 13 14 12 16 15 16 8 18 9 19 20 10 21 22 11 23 24 25 26 14 27 15 28 29 30 31 1.7393 1.8003 1.4465 1.4469 1.479 1.399 1.4334 1.3378 1.4047 1.3714 1.3555 1.351 1.3821 1.536 1.1192 1.5326 1.1077 1.1086 1.5334 1.1077 1.1073 1.5286 1.1087 1.1061 1.1062 1.1041 1.4499 1.0848 1.4119 1.1022 1.0986 1.0988 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 15 7 7 7 12 13 12 15 2 2 2 3 3 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 2 2 2 10 10 25 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 1 1 1 29 29 30 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 11 12 13 13 14 16 16 3 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 14 14 4 27 27 12 15 15 6 14 14 6 28 28 29 30 31 30 31 31 104.4786 113.6978 126.2773 127.43 106.2411 106.0588 113.6254 118.9489 101.7828 111.2573 109.1633 111.4081 109.7522 112.9033 109.6906 109.9255 110.422 110.9097 109.946 105.8929 110.3671 110.2964 109.7944 110.342 110.1403 105.8065 110.4989 109.7109 110.6124 109.7021 110.1627 106.0567 111.4015 101.2281 108.33 112.8769 112.4163 109.962 130.0035 105.66 124.3294 112.2956 120.7243 126.9725 109.7354 134.1745 116.09 120.4174 119.2666 120.316 126.6893 117.3409 115.9698 111.9212 111.8911 107.9609 107.1032 108.9665 108.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 2 2 2 3 3 3 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 3 3 5 5 4 4 12 12 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 17 17 17 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 14 29 30 31 3 8 18 10 25 26 2 8 18 2 8 18 5 14 5 14 4 27 4 27 3 27 12 15 3 14 6 28 1 14 5 28 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 4 15 4 15 1 6 1 6 -0.0492 -179.9923 60.2783 -59.9437 -179.8045 176.6823 57.9162 -67.3432 -57.0919 -177.3235 67.0546 141.1324 -100.209 25.5891 -35.8871 82.7714 -151.4304 2.4824 -178.4698 -179.9824 -0.9347 178.4214 -0.6381 0.9237 -178.1358 -0.4769 178.5112 -0.1411 179.9422 179.2466 0.357 -0.2742 179.773 -179.8933 0.0492 0.081 -179.9656 -55.7997 -178.003 65.5235 -168.6216 69.1751 -47.2983 67.3431 -54.8602 -171.3337 54.493 -67.6919 176.0912 176.1079 53.923 -62.2938 -67.1162 170.6989 54.4821 -54.0795 67.0025 -176.3404 68.0786 -170.8394 -54.1823 -175.4727 -54.3907 62.2664 54.4239 167.5255 -67.3831 -66.6633 46.4383 171.5297 176.9482 -69.9503 55.1412 0.6973 -179.3692 179.814 -0.2525 -0.113 179.9438 179.9742 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7892 LenP2D= 25662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.55D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00364 0.00566 0.00605 0.00902 0.01142 0.01175 0.01681 0.01687 0.01734 0.01864 0.02103 0.02128 0.02589 0.02873 0.03979 0.04104 0.04506 0.04643 0.04738 0.04958 0.04988 0.05179 0.05571 0.05771 0.06223 0.07494 0.07809 0.07884 0.07967 0.08590 0.09057 0.10029 0.10420 0.11367 0.11849 0.12263 0.12829 0.14454 0.15944 0.15997 0.16020 0.16236 0.17022 0.19836 0.21118 0.22097 0.22674 0.23533 0.24569 0.24994 0.25060 0.25097 0.25704 0.26180 0.26977 0.27802 0.28442 0.29039 0.29470 0.31754 0.32747 0.32771 0.32846 0.32870 0.32907 0.33017 0.33030 0.33261 0.33530 0.33823 0.33843 0.34179 0.34372 0.35398 0.36522 0.37306 0.38747 0.40115 0.42433 0.43502 0.46679 0.47105 0.49734 0.52318 0.54765 0.55789 RFO step: Lambda=-1.31677170D-07. 1 2 0.00133290 0.00000087 0.00000039 0.00000010 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 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 A59 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 3.41609 3.55774 2.77627 2.79939 2.76690 2.63886 2.65395 2.54322 2.65899 2.57124 2.57829 2.57916 2.59180 2.91708 2.10072 2.92496 2.08924 2.09191 2.92406 2.09682 2.08792 2.90909 2.09171 2.09172 2.08191 2.10236 2.70546 2.05318 2.68375 2.06645 2.07587 2.07589 2.08069 1.74418 1.93887 2.19323 2.23238 1.85756 1.81947 1.95440 2.07804 1.84489 1.93893 1.92774 1.96763 1.86201 1.92008 1.91630 1.90397 1.89774 1.93956 1.92202 1.88345 1.92667 1.90946 1.92032 1.91039 1.93250 1.86335 1.92105 1.91751 1.93382 1.90556 1.90784 1.87736 1.94560 1.82310 1.90157 1.96172 1.92662 1.90171 2.23465 1.83898 2.20951 1.97778 2.12189 2.18286 1.93097 2.33335 2.01887 2.09794 2.10235 2.08290 2.22263 2.03546 2.02510 1.91606 1.91576 1.83607 1.91447 1.94022 1.93989 -0.00214 3.13997 1.05047 -1.05520 3.13950 -3.09201 1.05140 -1.08428 -1.04057 3.11995 1.08989 2.35546 -1.80638 0.30307 -0.79283 1.32852 -2.84522 -0.00271 3.12969 -3.13879 -0.00639 -3.13278 0.04581 0.00313 -3.10146 0.00166 3.10474 -0.00584 3.13646 3.13668 0.00613 -0.00696 3.13540 -3.13908 0.00200 0.00323 -3.13912 -1.00581 -3.13517 1.09804 -3.07293 1.08090 -0.96908 1.13430 -0.99505 -3.04503 0.94858 -1.15473 3.08661 3.05658 0.95328 -1.08858 -1.14052 3.03937 0.99751 -0.93753 1.16138 -3.04979 1.16521 -3.01906 -0.94704 -3.06841 -0.96950 1.10252 0.97925 3.01937 -1.13668 -1.12687 0.91326 3.04038 3.10701 -1.13606 0.99107 0.00778 -3.13438 3.14035 -0.00181 -0.00382 3.13829 3.13850 -0.00258 0.00009 -0.00007 -0.00004 -0.00010 0.00000 0.00006 0.00003 0.00001 0.00007 0.00004 0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00011 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00031 -0.00003 -0.00013 0.00000 0.00002 0.00008 0.00002 0.00011 0.00008 0.00001 0.00005 0.00009 0.00006 0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00006 -0.00004 -0.00001 0.00002 0.00003 -0.00006 -0.00001 -0.00016 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00010 0.00002 -0.00011 -0.00007 -0.00002 -0.00014 -0.00001 0.00012 -0.00014 0.00002 0.00019 -0.00018 0.00000 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0.00018 -0.00010 0.00006 0.00005 0.00010 -0.00016 -0.00011 0.00001 -0.00014 -0.00001 -0.00017 -0.00004 0.00011 0.00002 -0.00003 0.00012 0.00002 0.00002 -0.00010 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00009 -0.00001 0.00000 0.00003 -0.00005 0.00005 0.00000 -0.00015 0.00004 -0.00002 -0.00003 -0.00003 -0.00007 0.00007 -0.00003 -0.00005 0.00009 0.00008 0.00010 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00008 0.00001 0.00011 0.00009 -0.00009 -0.00004 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00003 0.00003 -0.00003 0.00011 -0.00010 0.00003 -0.00004 -0.00007 0.00006 -0.00003 0.00005 -0.00006 0.00006 0.00012 -0.00006 -0.00006 -0.00008 0.00015 -0.00008 -0.00004 0.00011 -0.00007 -0.00009 -0.00007 0.00016 -0.00012 0.00002 0.00010 -0.00004 -0.00007 -0.00007 0.00008 0.00004 0.00005 -0.00003 -0.00013 0.00032 0.00029 0.00030 0.00004 0.00005 0.00006 -0.00001 -0.00007 -0.00016 -0.00120 -0.00119 -0.00119 -0.00059 -0.00058 -0.00057 0.00038 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-0.00019 3.41665 3.55729 2.77623 2.79909 2.76686 2.63898 2.65405 2.54320 2.65922 2.57134 2.57831 2.57911 2.59192 2.91711 2.10078 2.92495 2.08923 2.09191 2.92412 2.09679 2.08790 2.90906 2.09166 2.09172 2.08196 2.10233 2.70545 2.05317 2.68344 2.06651 2.07585 2.07587 2.08069 1.74413 1.93890 2.19329 2.23234 1.85754 1.81948 1.95447 2.07787 1.84492 1.93906 1.92757 1.96762 1.86221 1.91992 1.91623 1.90380 1.89794 1.93972 1.92186 1.88351 1.92649 1.90952 1.92032 1.91040 1.93255 1.86344 1.92103 1.91747 1.93397 1.90561 1.90757 1.87748 1.94574 1.82315 1.90155 1.96169 1.92648 1.90173 2.23473 1.83901 2.20941 1.97779 2.12197 2.18278 1.93093 2.33339 2.01887 2.09764 2.10240 2.08314 2.22258 2.03549 2.02511 1.91615 1.91579 1.83612 1.91446 1.94012 1.93984 -0.00211 3.13995 1.05124 -1.05450 3.14022 -3.09221 1.05113 -1.08430 -1.04027 3.12019 1.09009 2.35313 -1.80854 0.30084 -0.79335 1.32816 -2.84565 -0.00131 3.13104 -3.13888 -0.00652 -3.13413 0.04430 0.00332 -3.10144 0.00151 3.10477 -0.00578 3.13636 3.13673 0.00623 -0.00727 3.13571 -3.13911 0.00202 0.00350 -3.13948 -1.00587 -3.13526 1.09787 -3.07310 1.08069 -0.96937 1.13399 -0.99540 -3.04546 0.94882 -1.15441 3.08678 3.05666 0.95342 -1.08857 -1.14037 3.03958 0.99759 -0.93777 1.16117 -3.04978 1.16493 -3.01931 -0.94707 -3.06854 -0.96960 1.10264 0.97930 3.01955 -1.13661 -1.12680 0.91346 3.04049 3.10705 -1.13588 0.99115 0.00782 -3.13421 3.14035 -0.00167 -0.00380 3.13826 3.13836 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.005375 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934399e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 15 17 7 11 7 12 13 13 14 12 16 15 16 8 18 9 19 20 10 21 22 11 23 24 25 26 14 27 15 28 29 30 31 1.8077 1.8827 1.4691 1.4814 1.4642 1.3964 1.4044 1.3458 1.4071 1.3606 1.3644 1.3648 1.3715 1.5437 1.1117 1.5478 1.1056 1.107 1.5473 1.1096 1.1049 1.5394 1.1069 1.1069 1.1017 1.1125 1.4317 1.0865 1.4202 1.0935 1.0985 1.0985 1.1011 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A59 15 7 7 7 12 13 12 15 2 2 2 3 3 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 2 2 2 10 10 25 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 1 1 1 29 29 30 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 11 12 13 13 14 16 16 3 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 14 14 4 27 27 12 15 15 6 14 14 6 28 28 29 30 31 30 31 31 99.934 111.0888 125.663 127.9059 106.4303 104.2478 111.9787 119.0627 105.7044 111.0927 110.4513 112.7369 106.6851 110.0127 109.796 109.0897 108.7327 111.1287 110.1234 107.9138 110.3899 109.4039 110.0265 109.4574 110.7241 106.762 110.0682 109.8654 110.7997 109.1804 109.3111 107.5648 111.4749 104.4559 108.9521 112.3985 110.3874 108.96 128.0361 105.3657 126.5959 113.3182 121.5756 125.0687 110.6362 133.691 115.6728 120.2031 120.4556 119.3413 127.3474 116.6231 116.0295 109.7823 109.7648 105.199 109.6911 111.1664 111.1474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 2 2 2 3 3 3 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 3 3 5 5 4 4 12 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 15 15 17 17 17 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 6 14 29 30 31 3 8 18 10 25 26 2 8 18 2 8 18 5 14 5 14 4 27 4 27 3 27 12 15 3 14 6 28 1 14 5 28 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 4 15 4 15 1 6 1 -0.1227 179.907 60.1876 -60.4587 179.8802 -177.159 60.2409 -62.1247 -59.6202 178.7601 62.4462 134.9579 -103.4977 17.3649 -45.4261 76.1184 -163.0191 -0.1553 179.3179 -179.8395 -0.3662 -179.4953 2.6247 0.1795 -177.7006 0.0952 177.8885 -0.3345 179.7056 179.7184 0.3511 -0.3987 179.645 -179.8562 0.1144 0.1852 -179.8583 -57.6287 -179.6318 62.9131 -176.0661 61.9308 -55.5243 64.9908 -57.0123 -174.4674 54.3496 -66.1609 176.8495 175.1291 54.6187 -62.3709 -65.3467 174.1428 57.1532 -53.7167 66.542 -174.7401 66.7617 -172.9796 -54.2617 -175.8067 -55.548 63.1699 56.107 172.9974 -65.1272 -64.5647 52.3257 174.2012 178.0183 -65.0913 56.7842 0.4456 -179.5866 179.9288 -0.1034 -0.2187 179.8107 179.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.20889999999986 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037508 0.000000 4.986733 2.270141 0.000000 3.280943 4.032225 2.302071 0.000000 4.586767 4.329999 2.510937 3.647313 0.000000 2.688819 6.227282 4.109048 3.763863 2.446676 0.000000 6.439239 1.446525 1.478978 3.725967 3.159280 5.260973 0.000000 7.189369 2.462290 2.491003 4.487521 3.960037 6.033254 1.536010 0.000000 8.678318 2.890128 3.820131 5.881592 5.190443 7.425625 2.508880 1.532577 0.000000 9.125909 2.458476 4.188528 6.066331 5.991717 8.147851 2.901581 2.517152 1.533436 0.000000 8.475534 1.446879 3.620846 5.465111 5.433511 7.522963 2.422448 2.910605 2.515882 1.528582 0.000000 4.044586 3.540542 1.399033 2.334714 1.371409 2.734885 2.567734 3.480076 4.858957 5.441324 4.844237 0.000000 4.565745 2.772751 1.433404 1.337841 3.616551 4.524050 2.611326 3.376982 4.667201 4.743121 4.177796 2.265760 0.000000 2.723947 4.399513 2.270376 1.404697 2.495143 2.396743 3.715302 4.548476 5.998845 6.441978 5.816001 1.449909 2.191504 0.000000 1.739314 5.729728 3.582447 2.594389 2.847489 1.350985 4.952093 5.747310 7.208010 7.763734 7.124026 2.428247 3.590604 1.411925 0.000000 3.969104 5.599263 3.642899 4.111046 1.355487 1.382107 4.487205 5.240397 6.512754 7.339072 6.755360 2.282117 4.476178 2.732678 2.354347 0.000000 1.800330 8.490218 6.374611 4.982041 5.322693 2.931007 7.749117 8.488181 9.969125 10.556143 9.896909 5.206175 6.199250 4.140329 2.798604 4.299084 0.000000 6.740305 2.099520 2.135148 4.394995 2.846283 5.171692 1.119220 2.224876 2.861632 3.374859 2.744450 2.729091 3.457686 4.076769 5.126857 4.184316 7.864823 0.000000 7.048717 3.413462 2.824863 4.742021 3.591802 5.647926 2.178547 1.107715 2.188059 3.487846 3.911802 3.402473 3.857093 4.531150 5.545456 4.775155 8.182851 2.535691 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74103 1.22737 0.97742 1.00747 1.08754 0.81034 1.78928 1.79905 1.80902 0.21160 0.21034 0.20908 0.59307 0.71459 0.83706 0.22398 0.54264 0.86721 1.13234 0.85937 0.94223 0.91227 1.01036 1.13773 1.28763 0.19954 0.35178 0.42706 1.15925 0.83094 0.83069 0.72562 0.97089 0.98096 1.12003 0.09870 0.08600 0.40546 1.15981 0.83026 0.88950 0.76592 0.95564 1.07091 0.88038 -0.02318 0.23323 0.28883 1.15973 0.83037 0.88528 0.72727 1.04582 1.00927 0.88027 0.08242 0.10856 0.29260 1.15970 0.83037 0.87958 0.74631 1.12880 0.93484 0.87882 0.23047 -0.08011 0.29214 1.17448 0.81409 0.75449 0.55523 0.75104 0.85087 0.91851 -0.00642 0.06680 0.11400 1.17426 0.81422 0.72656 0.61118 0.88079 0.93363 0.86439 0.09265 0.21933 0.10349 1.17426 0.81427 0.72192 0.62215 0.86117 0.89194 0.91705 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2.0171 -0.1259 61.1101 -37.1474 28.9711 44.6857 -8.6692 4.1038 33.8718 -11.2903 8.5361 3.3261 -5730.0418 -920.0248 -360.5033 59.6424 -115.0614 209.9357 -4.1850 -85.3485 -12.5572 -1299.0636 -1173.6273 -215.5185 -11.1072 -23.9932 50.1812 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 0 236.20889999999986 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189156 0.000000 5.050487 2.338092 0.000000 3.352348 4.159819 2.297806 0.000000 4.671784 4.253327 2.478462 3.647592 0.000000 2.759161 6.215618 4.085807 3.773708 2.452134 0.000000 6.485152 1.469139 1.464180 3.710021 3.090685 5.208641 0.000000 7.257017 2.484656 2.504756 4.463443 3.978448 6.044637 1.543651 0.000000 8.750117 2.933319 3.847761 5.917411 5.106634 7.367140 2.529225 1.547820 0.000000 9.299812 2.496800 4.266459 6.222807 5.891748 8.122944 2.927150 2.541438 1.547346 0.000000 8.624604 1.481372 3.679859 5.629038 5.261421 7.439970 2.432898 2.924081 2.529590 1.539423 0.000000 4.105697 3.565921 1.396422 2.334410 1.360641 2.711073 2.545172 3.511888 4.853423 5.468500 4.827304 0.000000 4.638941 2.907251 1.404412 1.345813 3.574609 4.506283 2.577373 3.323462 4.697385 4.897465 4.354336 2.243164 0.000000 2.808435 4.457029 2.249259 1.407079 2.494727 2.404009 3.676812 4.538836 5.990891 6.512059 5.862030 1.431667 2.173294 0.000000 1.807716 5.774525 3.569318 2.599522 2.864252 1.364833 4.918288 5.754302 7.190959 7.815545 7.138210 2.414186 3.581856 1.420179 0.000000 4.033644 5.540353 3.613258 4.108504 1.364370 1.371520 4.427353 5.262777 6.433166 7.254263 6.597698 2.258855 4.440225 2.727255 2.358483 0.000000 1.882677 8.572539 6.394759 5.073024 5.311691 2.898768 7.733792 8.514767 9.958236 10.638449 9.936964 5.202655 6.267125 4.196922 2.826050 4.248784 0.000000 6.714327 2.129655 2.077072 4.346294 2.652585 5.013454 1.111651 2.189327 2.814234 3.339953 2.713658 2.619524 3.408970 3.972384 5.010340 4.006936 7.739524 0.000000 7.010792 3.429075 2.773788 4.599114 3.633478 5.620493 2.172890 1.105576 2.202662 3.510728 3.917912 3.389089 3.691794 4.433560 5.475459 4.804140 8.114291 2.493698 0.000000 7.206413 2.750240 2.719645 4.215012 4.618975 6.406306 2.169302 1.106993 2.190928 2.831303 3.339340 3.871763 3.050418 4.602447 5.896099 5.827626 8.625694 3.092981 1.789028 0.000000 9.000470 3.367744 4.186060 6.406615 4.923495 7.306370 2.815323 2.183598 1.109591 2.183874 2.823220 4.965342 5.264419 6.251844 7.331832 6.222793 10.042559 2.644994 2.503609 3.101223 0.000000 9.401200 3.928142 4.674989 6.590509 5.910482 8.088942 3.492214 2.188107 1.104882 2.196591 3.496154 5.653939 5.402704 6.717644 7.897681 7.186001 10.614321 3.829054 2.559779 2.511964 1.777381 0.000000 9.370553 2.781248 4.481489 6.144193 6.430791 8.499765 3.362189 2.837484 2.187118 1.106883 2.171327 5.800011 4.804409 6.658005 8.026751 7.770000 10.840373 4.043619 3.860177 2.679073 3.098143 2.508221 0.000000 10.357070 3.444066 5.309046 7.312782 6.753288 9.063321 3.916221 3.509177 2.199065 1.106892 2.173023 6.454297 5.990147 7.557816 8.833256 8.115364 11.649479 4.137350 4.366047 3.857814 2.497365 2.570744 1.786027 0.000000 9.145860 2.055001 4.392108 6.086410 6.104986 8.159192 3.341004 3.904958 3.505650 2.208180 1.101700 5.572327 4.831345 6.469106 7.765704 7.401270 10.529300 3.679476 4.945813 4.129659 3.856086 4.364400 2.494913 2.576688 0.000000 8.838926 2.121948 3.994025 6.098089 5.058304 7.348976 2.697189 3.338606 2.822472 2.191065 1.112518 4.905238 4.917834 6.089452 7.243524 6.367297 9.985852 2.500246 4.144239 4.025785 2.662329 3.843959 3.097863 2.498645 1.802191 0.000000 5.510365 2.776877 2.179638 2.161468 4.566146 5.588477 2.882420 3.417576 4.621649 4.565923 4.121532 3.276775 1.086495 3.231128 4.618642 5.506510 7.224614 3.884457 4.016077 2.881140 5.359755 5.256580 4.254233 5.649369 4.431921 4.890754 0.000000 4.854735 6.290241 4.541467 5.201268 2.096293 2.095986 5.150137 5.923602 6.947221 7.838543 7.201068 3.255966 5.480838 3.820188 3.324948 1.093518 4.697497 4.544799 5.381776 6.604422 6.577706 7.679263 8.457203 8.612434 8.039725 6.825674 6.531155 0.000000 2.480137 8.722245 6.462189 5.367206 5.160066 2.779673 7.729881 8.364803 9.794038 10.618574 10.035800 5.213387 6.474434 4.370740 2.999155 4.022821 1.098501 7.685382 7.832766 8.521281 9.831150 10.379814 10.858437 11.611887 10.722430 10.050378 7.469842 4.344166 0.000000 2.479908 8.522506 6.467012 5.365531 5.167045 2.785185 7.739325 8.666994 10.039935 10.661690 9.840109 5.216902 6.475927 4.371859 3.001418 4.029326 1.098516 7.622764 8.312446 8.884797 10.035644 10.776909 10.947055 11.632204 10.405242 9.789963 7.462783 4.350684 1.796287 0.000000 2.417381 9.469959 7.307937 5.766748 6.383308 3.991658 8.688899 9.449828 10.921516 11.569137 10.867963 6.185552 7.034633 5.069840 3.774892 5.347432 1.101056 8.757099 9.068476 9.482619 11.056572 11.556511 11.710534 12.600213 11.416725 10.966630 7.926573 5.788585 1.814520 1.814326 0.000000 1.3048572 0.1916193 0.1781425 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7896 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.55D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1118.57297298335 -1118.58621456719 -0.013241583845 -1118.77271867700 -0.186504109812 -1118.78221891561 -0.009500238607 -1118.81982221611 -0.037603300497 -1118.82358109227 -0.003758876167 -1118.82382263678 -0.000241544507 -1118.82386453006 -0.000041893274 -1118.82386801201 -0.000003481957 -1118.82402996250 -0.000161950483 -1118.82402988737 0.000000075126 -1118.82403014175 -0.000000254377 -1118.82403034636 -0.000000204616 -1118.82403035496 -0.000000008600 -1118.82403035539 -0.000000000422 -1118.82403035544 -0.000000000058 -1118.82403035548 -0.000000000034 -1118.82403036 17 1.114745584231e+03 -5.221570207537e+03 1.689824141239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69890281e+00 -7.06553187e-01 3.09190218e-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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002978357 0.042131980 0.008563490 -0.008525783 0.010707714 -0.001018474 -0.010182646 -0.002478317 -0.002515508 -0.005686286 0.006104477 0.000981134 0.013311325 0.003072147 0.000737231 0.003417276 -0.019400923 -0.003855863 -0.012320037 0.007556662 0.001643187 -0.004441313 -0.007092578 0.006468904 0.005938684 -0.006113448 0.006603235 0.010203171 0.002891322 0.001485120 0.007082561 0.010347581 -0.005365700 -0.014217878 0.003433784 0.002158821 0.002923410 -0.020956568 -0.002338579 0.025770645 -0.006543277 -0.001312631 0.010886536 -0.007797956 -0.001503931 -0.008740914 0.004081133 0.000503283 -0.019977385 -0.023079726 -0.004931600 -0.003857705 0.001188107 0.007196838 -0.000329033 -0.000036462 -0.002476801 -0.000516554 0.001678184 -0.004339094 -0.000631076 -0.000135257 -0.001927772 -0.000538251 0.000078295 -0.000813820 -0.001930927 -0.000128439 -0.001038194 0.000280010 -0.000708623 -0.001713500 0.006552587 -0.005196200 -0.000693293 0.004784100 -0.004344443 -0.002140082 -0.000607293 0.001219751 -0.000392869 0.001843456 0.005458524 0.001082181 0.001134190 -0.000626682 0.001927236 0.001167039 0.000224160 -0.001887456 0.000186448 0.004465080 0.000914506 0.042131980 0.008339796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.83459070916 -1118.83462830727 -0.000037598114 -1118.83462798801 0.000000319267 -1118.83462855864 -0.000000570632 -1118.83462861603 -0.000000057394 -1118.83462863258 -0.000000016553 -1118.83462863327 -0.000000000685 -1118.83462863333 -0.000000000057 -1118.83462863337 -0.000000000038 -1118.83462863 9 1.114462167039e+03 -5.207075269549e+03 1.682705579804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -88.097627 -18.781869 -14.072682 -14.015864 -14.008602 -14.006763 -10.007450 -9.984137 -9.982308 -9.974570 -9.969470 -9.957815 -9.947362 -9.916855 -9.916384 -9.915772 -9.912715 -7.698623 -5.721795 -5.716139 -5.708581 -0.975170 -0.947508 -0.905111 -0.844754 -0.816105 -0.742730 -0.735681 -0.712856 -0.698023 -0.630075 -0.618990 -0.598540 -0.594144 -0.583415 -0.536295 -0.516670 -0.505544 -0.481293 -0.458757 -0.444513 -0.432496 -0.426621 -0.417728 -0.407530 -0.403858 -0.395047 -0.385796 -0.381383 -0.375771 -0.353493 -0.349177 -0.341185 -0.335799 -0.313908 -0.312452 -0.309458 -0.293695 -0.283026 -0.264716 -0.247691 -0.243675 -0.233431 -0.222547 -0.206818 -0.198806 -0.078208 -0.049008 -0.016447 0.003747 0.033335 0.042707 0.073334 0.082131 0.084791 0.089801 0.097706 0.100271 0.112191 0.116137 0.122362 0.129320 0.134262 0.144963 0.154882 0.156187 0.164012 0.169129 0.175012 0.176005 0.186918 0.189739 0.194460 0.201463 0.205826 0.212164 0.222484 0.237579 0.240773 0.246045 0.252610 0.253482 0.258295 0.272692 0.278462 0.280235 0.285888 0.296513 0.303989 0.308987 0.314479 0.321267 0.323083 0.338348 0.343289 0.349545 0.358131 0.371167 0.381801 0.391053 0.394492 0.395960 0.410810 0.419695 0.438661 0.441787 0.456159 0.466212 0.475441 0.487168 0.504443 0.512423 0.537166 0.544783 0.554817 0.577668 0.585840 0.596962 0.609402 0.635453 0.637770 0.664315 0.677889 0.683692 0.695364 0.699620 0.727906 0.767566 0.804590 0.812790 0.819966 0.845815 0.846839 0.866157 0.883502 0.902673 0.909397 0.913736 0.954048 0.967630 0.977892 0.989872 1.035391 1.043926 1.067428 1.072628 1.076143 1.081438 1.103560 1.128099 1.135349 1.147184 1.173505 1.177162 1.202465 1.213356 1.224666 1.251169 1.342110 1.387660 1.417972 1.432286 1.472305 1.529786 1.766606 5.117237 5.136441 5.224929 7.450698 22.356377 22.429692 22.461831 22.489827 22.530533 22.550641 22.563167 22.584378 22.635632 22.647919 22.711489 31.472328 31.513454 31.525976 31.554479 41.539753 191.707004 121.096049 29.117215 22.043700 22.046139 22.045811 22.046989 15.960273 15.952736 15.955057 15.955132 15.956154 15.959107 15.951496 15.956322 15.956797 15.958155 15.957671 18.392789 17.452867 17.461672 17.472397 2.003943 2.177515 1.869133 2.036501 2.124275 1.464822 1.958984 1.715596 1.783095 1.633226 1.698096 1.651416 1.649044 1.705330 1.568493 1.593173 1.501347 1.613880 1.492955 1.436852 1.254421 1.145843 1.433261 1.137621 1.403547 1.355140 1.307228 1.253360 1.132087 1.333546 1.490373 1.460744 1.196738 1.465716 1.252741 1.312091 1.912464 1.839724 2.003632 1.735116 1.545784 1.936635 2.167362 1.968948 1.814753 1.770244 1.898655 1.965078 1.959133 2.429732 2.017680 1.450911 1.293049 1.755371 1.739529 1.321826 1.169267 1.368110 1.227938 1.653366 1.739230 1.708360 1.535825 1.580693 1.486890 1.697610 0.942480 1.460634 1.461505 1.466286 1.441137 1.462229 1.463668 1.274035 1.473049 1.664197 1.368719 1.897420 1.436063 1.591256 1.574813 1.352593 1.588196 1.444419 1.671812 1.500729 1.513630 1.504888 1.766606 1.525428 1.591148 1.705036 1.589819 1.649733 1.521219 2.287358 1.725897 2.242424 2.087410 2.091479 2.687718 2.035462 2.403983 1.952567 1.897805 2.353827 2.407012 2.920337 2.412302 2.163529 2.369831 2.872700 2.119700 2.531086 2.760207 2.414303 2.384682 2.402826 2.065218 2.304533 2.428404 2.172096 2.214938 2.180379 2.202316 2.145018 2.237267 2.750253 2.737918 2.797370 2.537777 2.660439 2.733312 2.880776 2.927941 2.789940 2.806401 2.873862 2.895836 2.860783 2.903503 2.910436 2.896388 2.702749 2.545775 2.783879 2.643765 2.678351 2.720902 2.974282 2.740481 2.818612 2.795815 2.852861 2.825111 2.753419 3.006849 3.056259 3.537557 3.749200 3.694782 3.866545 3.989444 5.230847 13.839682 13.881166 13.876056 29.776885 57.406952 57.411273 57.401352 57.398169 57.409886 57.392844 57.398967 57.404230 57.389861 57.370540 57.393772 80.073015 80.070419 80.070022 80.068872 105.844845 495.267658 1.114462167039D+03 PT2448.900S 2017-12-18T22:38:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.341916 -0.260308 -0.208530 -0.051309 -0.021586 -0.000925 0.006909 -0.420496 -0.423502 -0.378853 -0.315995 0.110865 -0.189618 0.091356 -0.374744 -0.379900 -0.865431 0.255169 0.238521 0.222910 0.210517 0.230265 0.212349 0.209776 0.227339 0.192421 0.286627 0.241575 0.280376 0.281221 0.251086 0.00000 -14.00676 -10.00745 -9.98414 -9.98231 -9.97457 -9.96947 -9.95781 -9.94736 -9.91685 -9.91638 -9.91577 -9.91272 -7.69862 -5.72180 -5.71614 -5.70858 -0.97517 -0.94751 -0.90511 -0.84475 -0.81611 -0.74273 -0.73568 -0.71286 -0.69802 -0.63008 -0.61899 -0.59854 -0.59414 -0.58341 -0.53629 -0.51667 -0.50554 -0.48129 -0.45876 -0.44451 -0.43250 -0.42662 -0.41773 -0.40753 -0.40386 -0.39505 -0.38580 -0.38138 -0.37577 -0.35349 -0.34918 -0.34118 -0.33580 -0.31391 -0.31245 -0.30946 -0.29370 -0.28303 -0.26472 -0.24769 -0.24368 -0.23343 -0.22255 -0.20682 -0.19881 -0.07821 -0.04901 -0.01645 0.00375 0.03334 0.04271 0.07333 0.08213 0.08479 0.08980 0.09771 0.10027 0.11219 0.11614 0.12236 0.12932 0.13426 0.14496 0.15488 0.15619 0.16401 0.16913 0.17501 0.17601 0.18692 0.18974 0.19446 0.20146 0.20583 0.21216 0.22248 0.23758 0.24077 0.24605 0.25261 0.25348 0.25829 0.27269 0.27846 0.28023 0.28589 0.29651 0.30399 0.30899 0.31448 0.32127 0.32308 0.33835 0.34329 0.34954 0.35813 0.37117 0.38180 0.39105 0.39449 0.39596 0.41081 0.41969 0.43866 0.44179 0.45616 0.46621 0.47544 0.48717 0.50444 0.51242 0.53717 0.54478 0.55482 0.57767 0.58584 0.59696 0.60940 0.63545 0.63777 0.66431 0.67789 0.68369 0.69536 0.69962 0.72791 0.76757 0.80459 0.81279 0.81997 0.84581 0.84684 0.86616 0.88350 0.90267 0.90940 0.91374 0.95405 0.96763 0.97789 0.98987 1.03539 1.04393 1.06743 1.07263 1.07614 1.08144 1.10356 1.12810 1.13535 1.14718 1.17351 1.17716 1.20247 1.21336 1.22467 1.25117 1.34211 1.38766 1.41797 1.43229 1.47231 1.52979 1.76661 5.11724 5.13644 5.22493 7.45070 22.35638 22.42969 22.46183 22.48983 22.53053 22.55064 22.56317 22.58438 22.63563 22.64792 22.71149 31.47233 31.51345 31.52598 31.55448 41.53975 191.70700 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.69002 0.82851 0.27416 0.56338 0.87944 1.13241 0.85931 0.94633 0.92567 1.00428 1.13706 1.26331 0.21644 0.36606 0.41279 1.15920 0.83095 0.83087 0.70980 0.97919 0.99562 1.11800 0.09356 0.08160 0.39041 1.15986 0.83021 0.89278 0.77688 0.95363 1.05365 0.88689 -0.01007 0.22587 0.28672 1.15975 0.83033 0.88811 0.73445 1.05008 0.99661 0.88291 0.10504 0.09961 0.28079 1.15971 0.83037 0.88055 0.74874 1.12303 0.93761 0.87799 0.21613 -0.05726 0.28179 1.17446 0.81408 0.75038 0.56327 0.75505 0.86623 0.90428 -0.01430 0.09142 0.09703 1.17428 0.81423 0.72679 0.61328 0.87890 0.92807 0.86268 0.10297 0.20679 0.10588 1.17429 0.81427 0.72227 0.62854 0.85586 0.89027 0.91204 0.08319 0.13072 0.20013 1.17428 0.81429 0.72557 0.60779 0.89502 0.90308 0.86848 0.14537 0.16032 0.08369 1.17443 0.81416 0.74673 0.61748 0.72046 0.94291 0.91465 0.05887 0.19901 0.11882 1.17428 0.81406 0.76926 0.25529 0.85510 0.90120 0.83887 0.03846 0.03249 0.19886 1.17443 0.81415 0.78295 0.43680 0.91399 0.84509 0.80109 0.10363 0.13082 0.20015 1.17426 0.81394 0.75846 0.35868 0.92077 0.85421 0.85023 -0.18958 0.13358 0.21447 1.17442 0.81396 0.74844 0.69262 0.90452 0.87144 0.78043 0.09245 0.04415 0.23624 1.17446 0.81421 0.78225 0.47384 0.84004 0.94353 0.77437 0.20663 0.16518 0.20816 1.17428 0.81433 0.72836 0.81065 0.83670 0.89329 0.96103 0.18117 0.16884 0.25575 0.51116 0.24110 0.51109 0.25633 0.51147 0.26952 0.51221 0.28311 0.51410 0.25687 0.51162 0.27337 0.51113 0.28215 0.51619 0.25389 0.51326 0.29833 0.51010 0.20475 0.51531 0.23836 0.50529 0.21365 0.50525 0.21297 0.50612 0.25235 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 S O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.275133 -0.263662 -0.189207 -0.056437 -0.027670 0.001332 -0.001902 -0.413868 -0.411581 -0.377885 -0.307530 0.122133 -0.203082 0.110989 -0.358659 -0.382659 -0.824397 0.247746 0.232580 0.219013 0.204671 0.229027 0.215011 0.206719 0.229922 0.188415 0.285145 0.246328 0.281061 0.281785 0.241528 0.00000 1.65412491e+00 -8.66512443e-01 2.81875916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2044 -2.2025 0.7165 4.8001 -81.5115 -114.4019 -108.1425 3.2328 2.6250 -0.0992 19.8405 -13.0499 -6.7906 3.2328 2.6250 -0.0992 73.2802 -49.8104 21.7185 44.9297 -21.5372 -1.9091 36.2258 -15.3688 6.2631 5.0980 -5821.8848 -895.8742 -394.9641 101.6698 -113.1505 221.7864 -25.0493 -71.1619 -38.8665 -1322.3291 -1190.7105 -215.5641 -19.2134 -13.9323 59.6038 0 -1118.8346286 7.515E-9 4.316E-5 14.7509146,-9.7022996,-5.048615,2.4035152,1.9516507,-0.0737478 C01 [X(C11H14N4O1S1)] 1.6541249 -0.8665124 0.2818759 @ -0.000132662 -0.000000538 0.000001272 0.000058153 -0.000058526 -0.000013251 0.000051552 0.000019803 0.000053985 0.000029293 0.000063035 0.000019410 -0.000013836 -0.000022046 0.000012448 -0.000074445 0.000076309 0.000031957 0.000006893 0.000026569 -0.000039137 -0.000003470 0.000000647 0.000014985 -0.000005355 -0.000020498 -0.000000437 0.000000225 0.000009288 0.000007154 -0.000072686 0.000010949 0.000023896 0.000005133 -0.000006712 -0.000002258 0.000022222 0.000021075 -0.000003374 -0.000177484 -0.000059551 -0.000029538 0.000242773 -0.000085015 -0.000017743 0.000015215 -0.000006817 -0.000062449 0.000038133 0.000031578 0.000006349 0.000027691 -0.000018788 -0.000017259 -0.000012194 0.000001642 -0.000011185 0.000017146 -0.000009123 0.000009272 0.000001544 0.000007538 -0.000001254 -0.000005684 -0.000003260 -0.000005394 -0.000009191 -0.000014048 0.000000756 -0.000004108 0.000006219 -0.000019221 0.000002811 0.000016225 -0.000000720 -0.000006275 0.000009464 0.000015876 -0.000009373 0.000002514 0.000012706 -0.000002403 -0.000022465 0.000005307 -0.000001439 0.000013492 -0.000004434 0.000004465 0.000014421 0.000011081 0.000007356 -0.000003381 0.000001198 236.20889999999986 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234001 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20889999999986 0 1 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28786.inp" -scrdir="/scratch/" chk=000234001-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000210 0.000063 0.090555 0.030871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.0728967003 206 476 206 66 66 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 31 31 31 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 0 236.20889999999986 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189156 0.000000 5.050487 2.338092 0.000000 3.352348 4.159819 2.297805 0.000000 4.671783 4.253327 2.478462 3.647593 0.000000 2.759161 6.215618 4.085807 3.773709 2.452133 0.000000 6.485152 1.469138 1.464180 3.710021 3.090685 5.208641 0.000000 7.257017 2.484656 2.504757 4.463443 3.978449 6.044637 1.543651 0.000000 8.750117 2.933319 3.847761 5.917411 5.106635 7.367140 2.529225 1.547820 0.000000 9.299812 2.496799 4.266460 6.222807 5.891749 8.122944 2.927151 2.541439 1.547347 0.000000 8.624604 1.481372 3.679859 5.629038 5.261420 7.439970 2.432898 2.924081 2.529590 1.539422 0.000000 4.105696 3.565921 1.396421 2.334410 1.360642 2.711073 2.545172 3.511888 4.853423 5.468500 4.827304 0.000000 4.638941 2.907251 1.404411 1.345812 3.574609 4.506283 2.577372 3.323463 4.697385 4.897465 4.354335 2.243163 0.000000 2.808435 4.457030 2.249258 1.407079 2.494727 2.404009 3.676812 4.538837 5.990891 6.512059 5.862030 1.431667 2.173294 0.000000 1.807716 5.774526 3.569318 2.599523 2.864252 1.364833 4.918288 5.754303 7.190959 7.815546 7.138210 2.414186 3.581856 1.420180 0.000000 4.033644 5.540353 3.613258 4.108504 1.364370 1.371519 4.427353 5.262777 6.433166 7.254264 6.597698 2.258855 4.440225 2.727255 2.358483 0.000000 1.882676 8.572540 6.394759 5.073024 5.311691 2.898769 7.733792 8.514767 9.958237 10.638449 9.936964 5.202656 6.267125 4.196922 2.826050 4.248784 0.000000 6.714327 2.129655 2.077072 4.346294 2.652585 5.013454 1.111652 2.189328 2.814234 3.339953 2.713657 2.619524 3.408969 3.972384 5.010340 4.006936 7.739524 0.000000 7.010791 3.429075 2.773789 4.599114 3.633478 5.620492 2.172891 1.105577 2.202663 3.510729 3.917912 3.389088 3.691794 4.433560 5.475460 4.804140 8.114291 2.493698 0.000000 7.206413 2.750240 2.719646 4.215012 4.618976 6.406306 2.169303 1.106994 2.190929 2.831304 3.339340 3.871762 3.050417 4.602447 5.896099 5.827626 8.625694 3.092982 1.789028 0.000000 9.000469 3.367744 4.186060 6.406615 4.923495 7.306369 2.815323 2.183597 1.109591 2.183874 2.823220 4.965342 5.264418 6.251844 7.331832 6.222793 10.042559 2.644994 2.503609 3.101224 0.000000 9.401201 3.928142 4.674990 6.590510 5.910482 8.088942 3.492215 2.188107 1.104882 2.196592 3.496155 5.653940 5.402705 6.717644 7.897682 7.186002 10.614322 3.829055 2.559779 2.511965 1.777382 0.000000 9.370553 2.781248 4.481489 6.144193 6.430791 8.499764 3.362189 2.837484 2.187118 1.106883 2.171327 5.800011 4.804409 6.658005 8.026752 7.770000 10.840373 4.043619 3.860177 2.679073 3.098143 2.508221 0.000000 10.357070 3.444066 5.309045 7.312781 6.753288 9.063320 3.916220 3.509176 2.199065 1.106891 2.173023 6.454297 5.990147 7.557815 8.833256 8.115364 11.649479 4.137350 4.366047 3.857814 2.497365 2.570744 1.786026 0.000000 9.145860 2.055001 4.392108 6.086409 6.104987 8.159192 3.341004 3.904958 3.505650 2.208180 1.101701 5.572327 4.831345 6.469106 7.765704 7.401270 10.529300 3.679476 4.945813 4.129659 3.856087 4.364401 2.494913 2.576687 0.000000 8.838926 2.121948 3.994025 6.098089 5.058304 7.348976 2.697189 3.338606 2.822472 2.191065 1.112518 4.905238 4.917834 6.089452 7.243524 6.367297 9.985852 2.500245 4.144240 4.025785 2.662329 3.843959 3.097863 2.498644 1.802192 0.000000 5.510365 2.776876 2.179638 2.161468 4.566145 5.588477 2.882419 3.417577 4.621649 4.565923 4.121532 3.276774 1.086495 3.231128 4.618642 5.506510 7.224614 3.884457 4.016077 2.881140 5.359755 5.256580 4.254234 5.649368 4.431920 4.890753 0.000000 4.854735 6.290242 4.541468 5.201269 2.096294 2.095986 5.150138 5.923603 6.947222 7.838544 7.201069 3.255967 5.480838 3.820189 3.324949 1.093519 4.697497 4.544799 5.381776 6.604423 6.577707 7.679264 8.457203 8.612434 8.039725 6.825675 6.531156 0.000000 2.480136 8.722246 6.462189 5.367207 5.160066 2.779674 7.729881 8.364804 9.794039 10.618575 10.035800 5.213388 6.474434 4.370741 2.999155 4.022821 1.098501 7.685383 7.832766 8.521281 9.831150 10.379815 10.858437 11.611887 10.722430 10.050379 7.469842 4.344166 0.000000 2.479907 8.522506 6.467011 5.365531 5.167044 2.785184 7.739324 8.666994 10.039935 10.661689 9.840109 5.216902 6.475926 4.371859 3.001417 4.029325 1.098516 7.622763 8.312445 8.884796 10.035643 10.776910 10.947054 11.632203 10.405241 9.789963 7.462782 4.350683 1.796287 0.000000 2.417380 9.469959 7.307937 5.766748 6.383307 3.991658 8.688899 9.449828 10.921516 11.569137 10.867962 6.185552 7.034633 5.069840 3.774891 5.347431 1.101055 8.757098 9.068476 9.482618 11.056571 11.556511 11.710533 12.600212 11.416724 10.966630 7.926573 5.788585 1.814519 1.814327 0.000000 C11H14N4OS 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 0 236.20889999999986 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,12,15,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31SONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s1;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3048572 0.1916193 0.1781425 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= 9045 NPrTT= 45548 LenC2= 7896 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.55D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1118.58824756477 -1118.59533934460 -0.007091779828 -1118.78925632559 -0.193916980992 -1118.79645495488 -0.007198629290 -1118.83093266345 -0.034477708568 -1118.83418175614 -0.003249092689 -1118.83441847566 -0.000236719522 -1118.83445081261 -0.000032336950 -1118.83445451561 -0.000003703001 -1118.83459901481 -0.000144499201 -1118.83459917893 -0.000000164116 -1118.83459913468 0.000000044247 -1118.83459933295 -0.000000198273 -1118.83459934430 -0.000000011344 -1118.83459934476 -0.000000000457 -1118.83459934484 -0.000000000081 -1118.83459934487 -0.000000000032 -1118.83459934 17 1.114462314313e+03 -5.207075321917e+03 1.682705511559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747251. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 4.96D+02 1.60D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 2.13D+02 3.10D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 1.06D+00 1.88D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 7.68D-04 2.54D-03. 69 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 1.20D-07 8.72D-05. 12 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 1.61D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 2.35D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.570 2.760 155.808 3.039 -5.263 97.117 430.922 -6.639 343.972 9.255 -20.485 153.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.400S 2017-12-18T22:45:34.000+01:00 -88.09763 -18.78187 -14.07269 -14.01586 -14.00859 -14.00677 -10.00745 -9.98413 -9.98231 -9.97458 -9.96947 -9.95781 -9.94736 -9.91686 -9.91637 -9.91576 -9.91272 -7.69863 -5.72180 -5.71614 -5.70858 -0.97517 -0.94751 -0.90511 -0.84476 -0.81611 -0.74273 -0.73568 -0.71286 -0.69802 -0.63008 -0.61899 -0.59854 -0.59414 -0.58342 -0.53629 -0.51667 -0.50554 -0.48129 -0.45876 -0.44451 -0.43250 -0.42662 -0.41773 -0.40753 -0.40386 -0.39505 -0.38580 -0.38139 -0.37577 -0.35349 -0.34918 -0.34118 -0.33580 -0.31391 -0.31245 -0.30946 -0.29370 -0.28303 -0.26471 -0.24769 -0.24368 -0.23343 -0.22255 -0.20682 -0.19881 -0.07821 -0.04901 -0.01645 0.00374 0.03334 0.04271 0.07334 0.08213 0.08479 0.08981 0.09770 0.10027 0.11219 0.11614 0.12237 0.12932 0.13426 0.14497 0.15489 0.15619 0.16401 0.16912 0.17501 0.17600 0.18692 0.18974 0.19446 0.20147 0.20582 0.21215 0.22250 0.23759 0.24078 0.24604 0.25261 0.25347 0.25830 0.27272 0.27847 0.28024 0.28592 0.29651 0.30399 0.30899 0.31447 0.32126 0.32310 0.33835 0.34329 0.34949 0.35814 0.37117 0.38178 0.39110 0.39451 0.39598 0.41084 0.41968 0.43867 0.44178 0.45616 0.46622 0.47543 0.48717 0.50446 0.51244 0.53717 0.54479 0.55483 0.57767 0.58584 0.59696 0.60942 0.63546 0.63780 0.66430 0.67791 0.68369 0.69538 0.69964 0.72792 0.76756 0.80461 0.81277 0.81996 0.84581 0.84684 0.86617 0.88351 0.90267 0.90940 0.91373 0.95405 0.96763 0.97789 0.98988 1.03538 1.04395 1.06742 1.07262 1.07614 1.08144 1.10356 1.12809 1.13536 1.14719 1.17352 1.17717 1.20248 1.21335 1.22468 1.25115 1.34212 1.38766 1.41798 1.43229 1.47231 1.52977 1.76659 5.11722 5.13644 5.22493 7.45069 22.35638 22.42969 22.46183 22.48983 22.53053 22.55064 22.56317 22.58438 22.63563 22.64793 22.71149 31.47232 31.51346 31.52598 31.55448 41.53975 191.70700 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 S O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.275151 -0.263609 -0.189213 -0.056434 -0.027747 0.001305 -0.001970 -0.413862 -0.411426 -0.377779 -0.307613 0.122288 -0.203182 0.110918 -0.358571 -0.382608 -0.824419 0.247720 0.232552 0.219004 0.204587 0.228989 0.214984 0.206699 0.229916 0.188416 0.285188 0.246318 0.281073 0.281790 0.241534 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 S O N N N N C C C C C C C C C C C 0.275151 -0.263609 -0.189213 -0.056434 -0.027747 0.001305 0.245749 0.037694 0.022150 0.043904 0.110719 0.122288 0.082006 0.110918 -0.358571 -0.136290 -0.020022 0.00000 -1.69561666e+00 7.47028602e-01 3.64763294e-01 2.58570184e+02 2.75975784e+00 1.55808198e+02 3.03852923e+00 -5.26340645e+00 9.71166888e+01 -8.2179 -1.4775 -0.0016 -0.0012 0.0004 4.9301 12.1329 42.0030 61.1652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2731 41.9219 61.1578 73.7431 100.8682 130.8040 141.6298 189.1484 215.4220 221.1414 227.4550 260.7633 284.4525 328.5974 374.8793 401.8721 441.4751 451.9716 519.4784 545.2322 555.3725 616.2740 627.0714 647.4998 652.3177 662.1631 765.5977 791.5004 799.5127 815.8198 830.7426 846.3435 861.1699 876.4676 918.2113 922.6295 931.0820 977.2193 985.0166 993.8118 1016.7395 1043.5020 1089.3372 1094.0660 1109.6618 1133.6598 1163.3479 1180.0002 1190.4144 1205.5443 1250.3608 1254.2725 1282.9533 1296.0735 1302.3191 1314.3959 1332.9342 1339.2517 1343.5334 1344.8095 1361.5313 1366.8101 1385.6490 1395.0177 1433.4831 1443.7480 1448.3277 1448.6970 1456.2538 1460.6845 1471.7663 1517.8141 1542.8167 2946.9308 2964.2350 2976.8633 2992.1527 2996.0927 3026.1508 3048.3152 3056.2211 3065.6772 3089.0461 3151.2220 3158.0405 3169.9889 3252.6423 3.9352 4.4969 4.1720 3.4715 1.1475 5.0802 4.4536 4.7746 4.0221 3.8933 2.8841 5.2421 4.2501 2.0266 5.8818 11.4415 3.6779 3.1738 1.8506 5.0260 6.1421 7.7244 7.4498 4.7866 6.9180 7.6799 3.3609 6.5827 2.9947 7.1664 1.7720 1.5176 2.4509 3.0266 1.4335 3.7812 1.9955 1.1812 1.6580 1.5307 3.0612 2.2513 2.2906 3.3979 4.6800 2.6204 1.4238 3.8875 1.4554 1.9928 1.2860 1.3651 2.8010 3.3840 4.3800 1.4792 1.4083 1.4104 1.1456 1.4302 1.2683 5.3888 1.4223 1.7964 1.0526 3.5326 1.0792 1.1384 1.1202 1.0858 1.0930 9.3901 10.4739 1.0691 1.0844 1.0653 1.0607 1.0608 1.0282 1.0969 1.1018 1.1036 1.0966 1.1042 1.1055 1.0922 1.0987 0.0002 0.0047 0.0092 0.0111 0.0069 0.0512 0.0526 0.1006 0.1100 0.1122 0.0879 0.2100 0.2026 0.1289 0.4870 1.0887 0.4223 0.3820 0.2942 0.8803 1.1162 1.7285 1.7259 1.1824 1.7344 1.9840 1.1607 2.4297 1.1279 2.8102 0.7205 0.6405 1.0709 1.3699 0.7121 1.8964 1.0193 0.6646 0.9478 0.8907 1.8645 1.4443 1.6015 2.3963 3.3953 1.9842 1.1353 3.1892 1.2151 1.7064 1.1846 1.2653 2.7163 3.3492 4.3769 1.5057 1.4742 1.4905 1.2184 1.5239 1.3852 5.9314 1.6090 2.0597 1.2743 4.3384 1.3338 1.4076 1.3997 1.3649 1.3949 12.7455 14.6888 5.4704 5.6139 5.5622 5.5953 5.6102 5.5475 6.0054 6.0636 6.1109 6.1652 6.4604 6.4959 6.4663 6.8486 0.1660 2.8387 1.3586 2.1017 0.1851 0.3823 2.0647 2.7364 1.2553 1.1632 4.1907 0.5547 1.5908 2.4346 0.4481 4.8492 0.8076 4.7308 4.1008 0.6838 14.5600 3.6919 3.6226 17.0474 2.3597 1.3677 27.9816 3.4549 7.0027 24.4513 6.0404 14.9066 11.5176 70.3549 11.7525 41.8826 14.1089 6.9771 9.1787 12.7548 153.9828 4.4785 8.1755 28.8889 3.0487 8.4260 16.0598 44.9299 62.3994 156.1024 7.9770 7.5168 28.0264 32.0963 67.2820 3.2782 6.3043 0.0924 1.8652 4.0548 11.8602 28.9988 6.5012 57.0415 14.0184 96.6516 20.2222 29.5599 22.5477 7.5353 15.2465 185.2005 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