Gaussian 09 GINC-KIMIK2019 CBGUSER 000198427 EM64L-G09RevD.01 3-Nov-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 262.2445999999999 0 1 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16626.inp" -scrdir="/scratch/" chk=000198427.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 000198427 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 6 7 15 17 11 12 8 14 14 9 10 13 14 15 11 18 19 12 20 21 22 23 24 25 26 27 28 16 29 30 31 32 33 34 1.6745 1.7093 1.7712 1.8003 1.4409 1.4427 1.4114 1.4237 1.2022 1.4832 1.4835 1.4744 1.4007 1.2947 1.541 1.1125 1.1137 1.5384 1.1148 1.1149 1.1045 1.1041 1.1038 1.1047 1.1037 1.1079 1.1028 1.4836 1.1056 1.1008 1.1024 1.0986 1.1007 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|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 6 15 11 8 1 1 9 1 1 13 4 6 6 6 11 11 18 6 6 6 12 12 20 3 3 3 9 9 22 3 3 3 10 10 24 7 7 7 26 26 27 4 4 5 2 2 8 15 15 15 29 29 30 2 2 2 32 32 33 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 17 12 14 9 10 10 13 14 14 15 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 5 7 7 8 16 16 29 30 31 30 31 31 32 33 34 33 34 34 116.1507 105.5402 112.7433 110.1721 118.5651 118.2061 113.2787 122.0297 117.822 119.7027 113.1 108.4168 109.6653 111.7719 110.0807 109.5941 107.3087 108.6665 111.6812 109.5481 109.7882 110.7656 106.3919 110.5758 102.4201 109.1764 112.0963 111.7876 110.3739 110.4888 109.0961 102.3415 111.988 112.1061 110.3793 109.9164 110.6796 111.5208 107.8905 108.881 107.8492 127.0668 104.3734 128.5245 116.2292 112.8665 130.9018 111.2715 112.0839 111.9077 107.324 106.7327 107.2232 111.9496 111.952 108.0624 106.9726 109.0494 108.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 17 17 15 15 15 12 12 12 11 11 11 14 8 8 1 1 1 10 10 10 1 1 1 9 9 9 1 1 1 14 14 14 1 1 13 13 4 4 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 8 8 8 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 6 6 7 7 15 15 17 17 17 11 11 11 12 12 12 8 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 10 13 14 8 16 32 33 34 9 22 23 10 24 25 15 5 7 11 18 19 11 18 19 12 20 21 12 20 21 26 27 28 26 27 28 4 5 4 5 2 16 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 29 30 31 29 30 31 76.1638 -67.2156 -87.3766 84.9346 -3.684 176.8259 64.8143 -55.3023 -175.0825 -59.0843 -178.6946 64.3034 58.9182 -64.6092 178.4559 -161.867 6.7335 -175.2907 158.7882 38.5705 -80.3078 -56.1201 -176.3378 64.7839 -158.6265 80.118 -37.4905 56.1468 -65.1087 177.2828 -46.3697 -165.448 74.4846 141.4598 22.3814 -97.686 1.0208 178.9563 173.5175 -8.547 -177.6155 1.763 55.6329 169.2328 -66.231 175.5915 -70.8087 53.7276 -66.609 46.9908 171.5271 -55.4224 66.4157 -168.8788 66.9875 -171.1743 -46.4689 -175.8075 -53.9694 70.7361 -176.4712 63.3433 -57.1591 4.1339 -116.0515 123.446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 10440 NPrTT= 51127 LenC2= 9123 LenP2D= 28120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.83D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00052 0.00356 0.00481 0.00587 0.00893 0.00996 0.01058 0.01287 0.01322 0.01529 0.01632 0.01669 0.02150 0.03063 0.03265 0.03699 0.04347 0.05103 0.05122 0.05479 0.05717 0.06242 0.06369 0.06895 0.07315 0.07398 0.07574 0.07616 0.08457 0.08660 0.08863 0.09292 0.10026 0.10408 0.10835 0.11603 0.11935 0.13260 0.13454 0.15135 0.15864 0.16003 0.16007 0.16039 0.16080 0.16156 0.16394 0.16573 0.16825 0.19919 0.20362 0.22236 0.23418 0.24079 0.24968 0.25022 0.25337 0.25460 0.25569 0.26396 0.27368 0.28221 0.28602 0.29203 0.31050 0.32115 0.32152 0.32253 0.32371 0.32826 0.33023 0.33059 0.33168 0.33198 0.33221 0.33259 0.33376 0.33422 0.33497 0.33596 0.33648 0.33841 0.34014 0.34127 0.34614 0.35000 0.37332 0.38283 0.39019 0.39460 0.42293 0.44087 0.55402 0.74105 1.00274 RFO step: Lambda=-3.71099080D-08. 1 2 0.00114835 0.00000093 0.00000075 0.00000026 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 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 3.34042 3.48503 3.44583 3.56111 2.77812 2.78258 2.82634 2.70127 2.36019 2.80951 2.80929 2.79777 2.63402 2.48398 2.91450 2.08650 2.10362 2.91312 2.10112 2.08408 2.08333 2.09980 2.09974 2.08313 2.08074 2.08500 2.09062 2.85249 2.08264 2.09088 2.08365 2.07661 2.07634 2.07996 1.88544 1.76976 1.91688 1.93006 2.05800 2.05813 1.96505 2.08353 2.15931 2.04028 1.89490 1.89511 1.90021 1.93760 1.92348 1.90794 1.89960 1.89676 1.93505 1.89693 1.91318 1.93252 1.88958 1.93926 1.84542 1.91882 1.93394 1.91045 1.91514 1.94116 1.91596 1.84384 1.91284 1.93330 1.91575 1.89105 1.92003 1.94407 1.91352 1.91063 1.88453 2.19567 1.91613 2.17138 2.03413 2.00300 2.24598 1.92013 1.92166 1.93709 1.88349 1.91574 1.88464 1.91402 1.91226 1.84019 1.91250 1.94146 1.94210 1.23646 -1.21750 -1.54912 1.57981 0.01232 -3.11727 1.05450 -1.04528 -3.13690 -1.03559 -3.13505 1.08203 1.03208 -1.08787 3.13084 -3.01086 -0.04742 3.09185 2.79925 0.70479 -1.38606 -0.99515 -3.08961 1.10273 -2.80276 1.37658 -0.69833 0.99169 -1.11215 3.09612 -0.23866 -2.33026 1.86389 2.91474 0.82314 -1.26589 -0.02166 3.11766 3.10757 -0.03630 -3.12620 0.00142 1.00438 3.05058 -1.11813 3.08430 -1.15269 0.96178 -1.11183 0.93437 3.04884 -0.99646 1.12531 -3.04148 1.12085 -3.04057 -0.92417 -3.07875 -0.95698 1.15941 -2.62401 1.58549 -0.50027 0.53134 -1.54234 2.65508 -0.00007 0.00007 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00012 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00001 0.00020 0.00020 0.00005 -0.00004 -0.00003 0.00006 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00008 0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00054 0.00024 -0.00081 0.00034 0.00022 0.00015 0.00014 0.00015 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00030 0.00066 0.00047 -0.00068 -0.00069 -0.00069 0.00001 -0.00001 0.00000 0.00066 0.00071 0.00069 -0.00003 0.00002 0.00000 -0.00175 -0.00171 -0.00170 -0.00077 -0.00073 -0.00072 0.00116 0.00097 0.00013 -0.00006 -0.00007 0.00006 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00007 0.00006 0.00008 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00006 0.00006 0.00003 -0.00007 -0.00007 -0.00010 -0.00018 0.00022 -0.00004 0.00015 0.00002 0.00000 -0.00009 0.00007 0.00000 -0.00002 -0.00001 -0.00008 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00002 0.00004 0.00001 0.00010 0.00015 0.00004 -0.00013 -0.00001 0.00014 0.00004 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00011 -0.00002 0.00000 -0.00004 -0.00007 0.00000 -0.00005 -0.00003 0.00008 0.00005 -0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00006 -0.00005 -0.00003 0.00004 0.00005 0.00005 -0.00009 -0.00052 -0.00001 0.00054 0.00006 -0.00002 0.00012 0.00014 0.00013 -0.00001 -0.00001 -0.00002 0.00007 0.00011 0.00008 0.00025 -0.00002 0.00004 -0.00046 -0.00054 -0.00051 -0.00002 -0.00010 -0.00006 0.00047 0.00052 0.00051 0.00005 0.00009 0.00009 -0.00128 -0.00129 -0.00129 -0.00179 -0.00180 -0.00180 -0.00072 -0.00066 -0.00019 -0.00013 -0.00019 -0.00010 -0.00005 -0.00008 -0.00003 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00004 -0.00005 -0.00002 -0.00009 -0.00011 -0.00008 -0.00005 -0.00006 -0.00003 0.00049 0.00052 0.00047 0.00039 0.00043 0.00037 -0.00041 0.00034 -0.00003 0.00011 0.00002 0.00001 -0.00008 0.00008 0.00001 -0.00008 -0.00007 -0.00009 -0.00005 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00013 -0.00003 0.00004 0.00002 0.00029 0.00034 0.00009 -0.00017 -0.00004 0.00020 0.00007 -0.00002 0.00002 -0.00005 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00005 0.00006 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00010 -0.00010 0.00010 -0.00002 -0.00007 -0.00002 -0.00006 -0.00004 0.00010 0.00003 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00005 -0.00004 0.00004 -0.00004 -0.00005 -0.00002 0.00003 0.00004 0.00004 0.00004 -0.00107 0.00023 -0.00028 0.00040 0.00020 0.00027 0.00029 0.00028 -0.00002 -0.00002 -0.00003 0.00004 0.00009 0.00006 0.00054 0.00064 0.00051 -0.00115 -0.00124 -0.00120 -0.00001 -0.00010 -0.00007 0.00113 0.00123 0.00120 0.00002 0.00011 0.00009 -0.00303 -0.00301 -0.00299 -0.00256 -0.00254 -0.00252 0.00043 0.00031 -0.00006 -0.00019 -0.00026 -0.00003 -0.00005 -0.00010 -0.00004 0.00001 -0.00004 0.00002 0.00003 -0.00002 0.00004 0.00003 0.00000 0.00006 -0.00006 -0.00008 -0.00002 -0.00002 -0.00005 0.00001 0.00055 0.00058 0.00050 0.00032 0.00035 0.00027 3.34001 3.48537 3.44580 3.56122 2.77814 2.78259 2.82627 2.70135 2.36020 2.80943 2.80922 2.79768 2.63396 2.48399 2.91453 2.08649 2.10362 2.91316 2.10112 2.08407 2.08332 2.09980 2.09973 2.08313 2.08075 2.08499 2.09064 2.85249 2.08265 2.09086 2.08366 2.07661 2.07634 2.07995 1.88557 1.76973 1.91692 1.93009 2.05829 2.05847 1.96514 2.08336 2.15927 2.04048 1.89498 1.89510 1.90023 1.93755 1.92356 1.90792 1.89959 1.89673 1.93503 1.89696 1.91313 1.93258 1.88960 1.93921 1.84539 1.91883 1.93397 1.91046 1.91517 1.94111 1.91597 1.84381 1.91281 1.93335 1.91579 1.89115 1.91994 1.94417 1.91350 1.91056 1.88451 2.19562 1.91609 2.17148 2.03416 2.00300 2.24595 1.92012 1.92170 1.93710 1.88344 1.91570 1.88468 1.91398 1.91221 1.84017 1.91253 1.94150 1.94214 1.23650 -1.21857 -1.54890 1.57953 0.01272 -3.11707 1.05477 -1.04499 -3.13662 -1.03561 -3.13506 1.08200 1.03212 -1.08778 3.13090 -3.01031 -0.04678 3.09236 2.79810 0.70355 -1.38726 -0.99516 -3.08971 1.10266 -2.80162 1.37781 -0.69713 0.99171 -1.11204 3.09621 -0.24169 -2.33327 1.86090 2.91218 0.82060 -1.26841 -0.02122 3.11797 3.10751 -0.03649 -3.12647 0.00139 1.00433 3.05048 -1.11817 3.08431 -1.15273 0.96180 -1.11180 0.93435 3.04888 -0.99643 1.12531 -3.04142 1.12079 -3.04065 -0.92419 -3.07878 -0.95703 1.15942 -2.62346 1.58607 -0.49977 0.53166 -1.54199 2.65535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.004856 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184744e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 6 7 15 17 11 12 8 14 14 9 10 13 14 15 11 18 19 12 20 21 22 23 24 25 26 27 28 16 29 30 31 32 33 34 1.7677 1.8442 1.8235 1.8845 1.4701 1.4725 1.4956 1.4295 1.249 1.4867 1.4866 1.4805 1.3939 1.3145 1.5423 1.1041 1.1132 1.5416 1.1119 1.1028 1.1025 1.1112 1.1111 1.1023 1.1011 1.1033 1.1063 1.5095 1.1021 1.1064 1.1026 1.0989 1.0988 1.1007 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 15 11 8 1 1 9 1 1 13 4 6 6 6 11 11 18 6 6 6 12 12 20 3 3 3 9 9 22 3 3 3 10 10 24 7 7 7 26 26 27 4 4 5 2 2 8 15 15 15 29 29 30 2 2 2 32 32 33 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 17 12 14 9 10 10 13 14 14 15 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 5 7 7 8 16 16 29 30 31 30 31 31 32 33 34 33 34 34 108.0278 101.3996 109.8292 110.5845 117.9148 117.9222 112.5891 119.3777 123.7191 116.8995 108.57 108.582 108.8742 111.0165 110.2073 109.3167 108.839 108.6764 110.8704 108.686 109.6172 110.7251 108.2651 111.1115 105.735 109.9401 110.8066 109.4607 109.7295 111.2201 109.7762 105.6444 109.5976 110.77 109.7646 108.349 110.0097 111.3869 109.6366 109.4709 107.9757 125.8028 109.786 124.4111 116.547 114.7637 128.6851 110.0151 110.1029 110.9873 107.9158 109.7641 107.9819 109.6653 109.5647 105.4352 109.578 111.2377 111.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 17 17 15 15 15 12 12 12 11 11 11 14 8 8 1 1 1 10 10 10 1 1 1 9 9 9 1 1 1 14 14 14 1 1 13 13 4 4 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 8 8 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 6 6 7 7 15 15 17 17 17 11 11 11 12 12 12 8 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 9 10 13 14 8 16 32 33 34 9 22 23 10 24 25 15 5 7 11 18 19 11 18 19 12 20 21 12 20 21 26 27 28 26 27 28 4 5 4 5 2 16 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 29 30 31 29 30 70.8442 -69.7575 -88.7581 90.5167 0.7058 -178.6064 60.4184 -59.89 -179.731 -59.335 -179.6251 61.9958 59.1338 -62.3304 179.3841 -172.5093 -2.717 177.1502 160.3851 40.3814 -79.4153 -57.0178 -177.0215 63.1818 -160.5862 78.8725 -40.0113 56.8198 -63.7216 177.3946 -13.6741 -133.5142 106.7932 167.0023 47.1622 -72.5304 -1.2407 178.6287 178.0506 -2.08 -179.1182 0.0816 57.5468 174.7854 -64.0644 176.7172 -66.0442 55.106 -63.7032 53.5354 174.6856 -57.0928 64.4756 -174.2638 64.2199 -174.2116 -52.951 -176.3996 -54.8312 66.4294 -150.3446 90.8421 -28.6634 30.4437 -88.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2445999999999 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.287160 0.000000 4.496259 7.872793 0.000000 2.555447 3.905707 5.473104 0.000000 3.833994 5.041914 6.811535 2.352788 0.000000 1.674517 6.589907 2.826135 3.279729 4.732662 0.000000 1.709273 6.095086 5.395365 2.231344 2.346291 2.872031 0.000000 3.952561 2.615383 6.250718 1.411375 2.663553 4.467512 3.504018 0.000000 2.716467 7.929103 2.451842 4.548884 5.542700 1.483236 3.596710 5.731835 0.000000 2.711609 5.673724 2.449878 3.059506 4.712810 1.483459 3.507167 3.862622 2.477860 0.000000 3.998332 8.548793 1.440910 5.615386 6.848944 2.453319 5.043688 6.648087 1.540974 2.882385 0.000000 3.995669 6.584054 1.442739 4.533026 6.216227 2.455228 4.981457 5.178041 2.886536 1.538394 2.401062 0.000000 2.787253 7.396697 6.016029 3.636726 2.904719 3.752060 1.474429 4.785882 3.945859 4.562308 5.473897 5.918810 0.000000 2.668037 4.922202 5.891258 1.423686 1.202244 3.616836 1.400699 2.324796 4.556822 3.712412 5.857117 5.246734 2.486471 0.000000 4.537341 1.771152 6.605828 2.258787 3.908141 4.959719 4.482088 1.294714 6.347829 4.247072 7.084518 5.350004 5.866140 3.469649 0.000000 4.408985 2.716631 6.506214 2.825625 4.913908 4.807027 4.861422 2.528364 6.279825 4.247007 6.882680 5.161844 6.326532 4.200018 1.483573 0.000000 6.826725 1.800262 8.378716 4.286142 4.558899 7.160550 6.198460 2.884650 8.339215 6.239704 9.080646 7.265177 7.271330 4.851365 2.843666 4.197654 0.000000 2.813844 8.654995 3.409353 5.066693 5.929621 2.132628 3.752085 6.366543 1.112456 3.431629 2.188452 3.874308 3.863857 4.939598 6.991611 6.831629 9.094469 0.000000 3.161356 8.023768 2.767183 4.629715 5.189731 2.160009 3.500509 5.730742 1.113674 2.808723 2.183095 3.348066 3.584092 4.378732 6.523901 6.701898 8.192280 1.793051 0.000000 3.153537 5.577822 2.771043 3.021219 4.203087 2.159955 3.395714 3.657834 2.810557 1.114811 3.349590 2.184188 4.299952 3.401551 4.291720 4.659146 5.823614 3.825518 2.684800 0.000000 2.798704 4.707677 3.416207 2.477769 4.516009 2.133166 3.590145 3.106959 3.433161 1.114887 3.877331 2.196774 4.879440 3.506635 3.256874 3.147842 5.480283 4.254139 3.822390 1.785295 0.000000 4.884351 9.501125 1.995151 6.531545 7.532956 3.426069 5.760051 7.555752 2.207911 3.840667 1.104465 3.286956 5.958272 6.623318 8.071271 7.947331 9.920369 2.627547 2.472197 4.104109 4.890974 0.000000 4.206537 8.820376 2.083396 5.986414 7.459451 2.778842 5.525909 7.047016 2.203809 3.322255 1.104140 2.688988 6.062882 6.380714 7.324036 6.896535 9.545323 2.513370 3.111606 4.050474 4.124754 1.813307 0.000000 4.209431 6.842613 2.083710 4.942158 6.861271 2.785581 5.471589 5.618602 3.330628 2.203767 2.690555 1.103798 6.488781 5.804831 5.584304 5.097369 7.758590 4.124185 4.052681 3.113587 2.527299 3.644982 2.505616 0.000000 4.879643 6.390686 1.995821 4.938200 6.554786 3.427176 5.667004 5.307811 3.842426 2.205964 3.285914 1.104748 6.624910 5.707305 5.411750 5.358537 7.004283 4.886854 4.098587 2.470856 2.636296 3.990112 3.644944 1.813319 0.000000 2.949960 8.147524 6.452978 4.321330 3.815245 4.070541 2.121535 5.566794 4.158608 5.139483 5.690095 6.419031 1.103738 3.317602 6.539770 6.809946 8.156570 3.777221 3.978823 5.066550 5.459379 6.147691 6.141780 6.855266 7.241056 0.000000 3.710390 7.439968 6.937050 3.965133 2.539103 4.737887 2.134280 4.891212 4.990220 5.374188 6.498421 6.787130 1.107912 2.602812 6.055983 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74114 1.22719 0.97963 1.00566 1.11143 0.82305 1.80536 1.79534 1.79269 0.20961 0.21159 0.21284 0.79433 0.66251 0.61523 0.63031 0.39288 0.44824 0.74102 1.22739 0.97698 1.00861 1.08109 0.81969 1.79705 1.80283 1.79758 0.21095 0.21012 0.21054 0.68514 0.75787 0.69631 0.51397 0.70267 0.50297 1.13234 0.85942 0.94575 0.88279 1.04880 1.19375 1.19109 0.22919 0.36499 0.39305 1.13249 0.85908 0.96077 0.93139 1.06489 1.08506 1.24047 0.32533 0.29272 0.42697 1.13247 0.85920 0.97821 0.81998 1.17220 1.17398 1.06214 0.32567 0.35085 0.31205 1.15941 0.83089 0.82416 0.83204 0.92738 0.95970 1.13220 0.18743 0.25971 0.36700 1.15927 0.83101 0.81542 0.79395 0.96541 0.98970 1.11097 0.23016 0.28141 0.37844 1.16004 0.82989 0.91729 0.77814 0.80371 0.95116 1.06894 0.04451 0.12527 0.23034 1.17435 0.81422 0.73671 0.59375 0.79389 0.90705 0.92606 0.06013 0.13533 0.17510 1.17433 0.81420 0.73461 0.60523 0.89941 0.82657 0.90435 0.13178 0.06046 0.15494 1.17439 0.81416 0.74812 0.59134 0.87881 0.81195 0.90752 0.12555 0.06835 0.17490 1.17439 0.81414 0.74699 0.59923 0.75574 0.90428 0.93835 0.05878 0.11951 0.19336 1.17427 0.81440 0.73441 0.68275 0.92719 0.81600 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2445999999999 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.733097 0.000000 4.634502 8.667018 0.000000 2.907806 4.010673 5.803769 0.000000 4.041139 5.242279 6.814665 2.385800 0.000000 1.767673 7.229555 2.876192 3.672401 4.878981 0.000000 1.844200 6.278987 5.369994 2.309785 2.338883 2.922927 0.000000 4.398685 2.682401 6.859850 1.495636 2.714287 5.053368 3.638660 0.000000 2.792083 8.480786 2.484594 4.815210 5.471932 1.486731 3.535122 6.177615 0.000000 2.792091 6.401262 2.487527 3.418745 4.895058 1.486611 3.523525 4.519225 2.473527 0.000000 4.092805 9.272510 1.470117 5.943205 6.802468 2.459751 4.997207 7.207279 1.542285 2.887042 0.000000 4.093853 7.472557 1.472479 4.911181 6.357891 2.460511 4.988274 5.887275 2.886536 1.541557 2.407917 0.000000 2.876080 7.531912 5.915792 3.686777 2.784961 3.756980 1.480515 4.853980 3.813149 4.561374 5.332052 5.874832 0.000000 2.863192 5.084747 5.950103 1.429451 1.248958 3.771210 1.393862 2.404912 4.557264 3.862332 5.887126 5.380104 2.449910 0.000000 4.912641 1.823453 7.168253 2.284059 4.010125 5.468549 4.587463 1.314467 6.753098 4.781700 7.621805 5.995707 5.932170 3.534226 0.000000 4.593027 2.812358 6.769878 2.744720 4.970486 5.048375 4.854521 2.546895 6.471966 4.386303 7.189639 5.445479 6.316109 4.165929 1.509471 0.000000 7.260438 1.884457 9.209245 4.354004 4.662275 7.813325 6.329648 2.863282 8.869009 7.051637 9.787978 8.222264 7.321890 4.965095 2.869581 4.283969 0.000000 2.860389 9.161670 3.436577 5.330474 5.838668 2.119321 3.704300 6.770893 1.104131 3.416364 2.184986 3.866858 3.725698 4.935004 7.383045 7.070734 9.538855 0.000000 3.207254 8.388531 2.767968 4.726462 4.953113 2.153289 3.334006 5.989988 1.113188 2.777337 2.180290 3.322854 3.376492 4.238076 6.731340 6.694379 8.547963 1.803350 0.000000 3.199871 6.125974 2.778914 3.179254 4.258811 2.150343 3.312852 4.127176 2.778842 1.111866 3.330487 2.182555 4.240434 3.421610 4.600965 4.557951 6.508277 3.783314 2.619787 0.000000 2.854469 5.571123 3.442307 2.954548 4.878516 2.115850 3.677777 3.936438 3.413773 1.102848 3.866964 2.189966 4.951092 3.781566 3.953811 3.360769 6.442698 4.222724 3.779542 1.794755 0.000000 4.948005 10.195235 2.062932 6.810236 7.395142 3.425976 5.660734 8.060844 2.191342 3.872183 1.102450 3.336290 5.743477 6.592473 8.564949 8.221585 10.589997 2.574697 2.485669 4.124973 4.903260 0.000000 4.258821 9.624924 2.123709 6.364170 7.470323 2.736106 5.499018 7.668785 2.180650 3.291895 1.111167 2.677086 5.933639 6.448279 7.947526 7.316637 10.316207 2.488191 3.097525 4.007769 4.073513 1.810294 0.000000 4.266470 7.865123 2.123668 5.394505 7.063325 2.742654 5.496564 6.417683 3.297176 2.181754 2.678025 1.111132 6.442150 5.983374 6.369059 5.571154 8.811230 4.079109 4.006579 3.099497 2.495335 3.663424 2.464651 0.000000 4.948424 7.238099 2.063683 5.215767 6.681262 3.425680 5.644723 5.949540 3.868617 2.190155 3.334815 1.102343 6.584008 5.801720 5.956664 5.469332 7.993469 4.900857 4.111340 2.484955 2.582867 4.115856 3.663720 1.810569 0.000000 2.806053 8.357008 5.926627 4.409587 3.842073 3.702288 2.104915 5.705742 3.574437 4.802270 5.091166 5.993634 1.101079 3.348077 6.677566 6.862409 8.290437 3.177174 3.342310 4.691103 5.253094 5.445524 5.568238 6.427411 6.835534 0.000000 3.685714 7.578816 6.987379 4.005050 2.600319 4.779041 2.127714 4.956601 4.915160 5.511429 6.435170 6.887895 1.103332 2.657258 6.106959 6.656655 7.186080 4.787052 4.457360 5.136057 5.783521 6.833027 7.024976 7.456838 7.547049 1.801730 0.000000 3.518077 7.838253 5.581173 4.112675 2.971072 3.923091 2.147186 5.173327 3.688586 4.554961 5.097452 5.736669 1.106307 2.856669 6.308606 6.784976 7.492611 3.754508 2.959898 4.035744 5.121186 5.361008 5.867320 6.447476 6.366761 1.802323 1.787361 0.000000 3.714028 3.717387 6.470811 2.412539 4.721308 4.396793 4.190130 2.761851 5.853093 4.035623 6.675955 5.204513 5.656210 3.749545 2.152178 1.102087 4.990724 6.323524 6.172237 4.358856 3.044126 7.719281 6.732023 5.243353 5.449644 6.080060 6.024989 6.245936 0.000000 4.705109 3.303508 6.065341 3.126682 5.386942 4.758162 5.119800 3.069724 6.145503 3.844710 6.654181 4.680712 6.579741 4.531473 2.156573 1.106444 4.758535 6.862507 6.394329 4.063305 2.797941 7.687883 6.777347 4.804440 4.567113 7.102724 7.066756 6.917240 1.785787 0.000000 5.506936 2.815895 7.718698 3.756383 5.892309 6.023961 5.843916 3.378029 7.476275 5.387768 8.145883 6.341676 7.297814 5.148432 2.164834 1.102621 4.544323 8.036468 7.756245 5.624928 4.322039 9.200454 8.187246 6.351710 6.321601 7.813132 7.574789 7.824024 1.803384 1.786968 0.000000 7.029230 2.480425 8.553499 4.161021 4.281364 7.395039 6.010340 2.770145 8.334599 6.554392 9.199916 7.667858 6.934518 4.649034 3.045677 4.479218 1.098894 9.068741 7.920417 5.883302 6.075491 9.938884 9.813062 8.361214 7.386016 7.943628 6.877216 6.954402 5.165975 4.755315 4.946948 0.000000 6.999940 2.478946 9.439339 4.156264 4.146143 7.772421 5.935523 2.751828 8.805723 7.205398 9.863745 8.504071 6.830353 4.569901 3.039235 4.486922 1.098753 9.370147 8.472950 6.676094 6.630243 10.652020 10.389830 9.081566 8.409726 7.794564 6.555277 7.090585 4.989686 5.141821 4.779563 1.795553 0.000000 8.351427 2.422130 10.172920 5.446932 5.692083 8.879488 7.425575 3.952931 9.936126 8.062745 10.814103 9.169683 8.390487 6.055762 3.814980 5.125717 1.100668 10.625810 9.603065 7.512520 7.433096 11.611496 11.343305 9.752668 8.865619 9.370478 8.214696 8.538563 5.912755 5.568078 5.219657 1.815298 1.815575 0.000000 0.5635606 0.1879966 0.1587939 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= 210 210 210 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 51127 LenC2= 8993 LenP2D= 27565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1537.64089297125 -1537.51377965222 0.127113319028 -1537.83967740928 -0.325897757061 -1537.85574557037 -0.016068161093 -1537.97541700470 -0.119671434332 -1537.98244259524 -0.007025590537 -1537.98380835145 -0.001365756209 -1537.98406565533 -0.000257303882 -1537.98407930230 -0.000013646968 -1537.98396884683 0.000110455467 -1537.98396866733 0.000000179505 -1537.98396921565 -0.000000548319 -1537.98396934380 -0.000000128153 -1537.98396940905 -0.000000065249 -1537.98396941197 -0.000000002920 -1537.98396941213 -0.000000000165 -1537.98396941214 -0.000000000002 -1537.98396941221 -0.000000000073 -1537.98396941 18 1.533556019272e+03 -6.759032331531e+03 2.121294275136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52563284e-01 1.90349381e-01 -3.49707956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014605332 -0.012390855 -0.085173397 -0.018572466 0.028563002 -0.016484304 0.006792425 0.007666311 0.016894438 0.002812945 0.000416447 -0.007908135 -0.035875619 -0.031846959 0.036407153 0.018914561 0.024573824 0.030752407 -0.016756098 -0.025808918 0.039419647 -0.022199059 -0.002287005 0.023631291 0.010178675 -0.002210669 -0.001548040 -0.008259821 0.010738660 -0.001532007 0.006657355 -0.004906245 0.005498925 -0.006128091 0.003728401 0.007257706 -0.002388118 -0.007098035 0.000548766 0.042041696 0.018212277 -0.033949934 -0.000293088 0.002620272 -0.000711638 0.014610861 -0.000935542 -0.018230286 -0.001707438 -0.020249688 0.024010781 -0.004280370 0.003576590 0.000829117 -0.000848559 0.002032706 0.000763717 0.002849702 -0.000026728 -0.000795455 0.008090014 -0.002110361 0.001262721 0.001966391 -0.005281884 -0.005674612 0.001153752 -0.002804162 -0.006022574 -0.003605094 0.000639463 -0.005673412 -0.006225288 0.000187976 -0.004957651 0.000068526 0.001925046 -0.000473034 -0.000432711 0.004617501 -0.001631512 0.001598044 0.000792109 0.001548969 -0.000752227 -0.000573093 0.002521171 -0.000728993 0.003127864 0.001834210 -0.003234246 0.000371112 0.000993141 0.001959231 0.001280167 0.000466574 0.000432799 -0.000099446 -0.002223182 -0.002445023 0.003559861 -0.001651563 0.085173397 0.015464008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.01868548308 -1538.01869736429 -0.000011881213 -1538.01869317202 0.000004192271 -1538.01869806713 -0.000004895109 -1538.01869817985 -0.000000112721 -1538.01869819989 -0.000000020033 -1538.01869820087 -0.000000000984 -1538.01869820097 -0.000000000097 -1538.01869820095 0.000000000022 -1538.01869820 9 1.532444655036e+03 -6.661531091574e+03 2.073337605215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.137374 -88.104743 -18.822230 -18.770732 -18.747565 -14.050651 -14.046797 -14.040961 -10.042513 -9.976383 -9.953206 -9.951985 -9.942448 -9.938647 -9.930264 -9.921876 -9.913833 -7.734320 -7.705901 -5.759853 -5.754315 -5.740843 -5.729284 -5.723831 -5.715322 -1.014318 -0.945304 -0.943826 -0.870214 -0.844524 -0.820732 -0.720239 -0.714411 -0.687751 -0.678682 -0.642677 -0.605773 -0.602229 -0.599888 -0.529475 -0.518378 -0.489584 -0.456733 -0.444095 -0.434906 -0.429242 -0.428431 -0.426225 -0.420400 -0.406239 -0.402416 -0.401591 -0.385999 -0.379216 -0.378691 -0.370028 -0.367081 -0.361046 -0.357604 -0.335207 -0.331994 -0.329407 -0.329185 -0.313937 -0.301032 -0.269571 -0.257659 -0.246683 -0.240330 -0.224750 -0.221517 -0.213609 -0.204279 -0.198784 -0.052121 -0.047871 -0.033621 -0.028696 0.002632 0.006226 0.050405 0.054210 0.070765 0.079121 0.090411 0.092875 0.106258 0.114648 0.122831 0.123504 0.127240 0.136122 0.140401 0.146857 0.147105 0.157365 0.161108 0.162483 0.167890 0.172408 0.178746 0.180434 0.183878 0.189999 0.194557 0.198601 0.205945 0.219972 0.235954 0.240593 0.249668 0.255014 0.262270 0.265128 0.276282 0.287195 0.302065 0.303012 0.317883 0.320789 0.323833 0.332719 0.343116 0.346305 0.353877 0.362390 0.367595 0.375982 0.392792 0.401102 0.406619 0.433352 0.445405 0.451398 0.466543 0.485233 0.497335 0.512328 0.526424 0.529973 0.548256 0.566871 0.581217 0.593555 0.604422 0.612556 0.626549 0.635243 0.638229 0.650573 0.679038 0.702134 0.713098 0.724453 0.744460 0.767712 0.789063 0.806341 0.828586 0.845217 0.867129 0.887427 0.898455 0.899452 0.904379 0.922966 0.937754 0.941667 0.965929 0.979881 1.008582 1.026394 1.058054 1.066213 1.077315 1.082165 1.085415 1.093376 1.104830 1.118668 1.139956 1.159234 1.173415 1.183159 1.193535 1.197308 1.249731 1.292462 1.371939 1.391100 1.407875 1.482996 1.637040 1.689020 1.734862 5.109144 5.111141 5.118316 5.149086 5.179812 5.189454 7.353095 7.376527 22.350734 22.404000 22.444639 22.527719 22.540134 22.548580 22.587223 22.612752 22.639883 31.449789 31.468289 31.478251 41.494007 41.510049 41.545822 191.577055 191.620492 121.096697 121.096159 29.116099 29.118321 29.117330 22.047241 22.047961 22.049612 15.959502 15.955647 15.958520 15.958544 15.957794 15.957563 15.958132 15.956254 15.955915 18.398232 18.392464 17.456899 17.464381 17.480560 17.452363 17.460924 17.472836 2.424805 2.382957 2.636414 2.023757 2.072880 2.116228 2.030807 1.508901 2.112805 1.466892 1.654130 1.840720 1.591573 1.807237 1.801758 1.704628 1.505173 1.730966 1.566990 1.283508 1.446614 1.462835 1.531784 1.329254 1.554440 1.562662 1.061010 1.368068 1.301232 1.008485 1.372691 1.225316 1.400618 2.038872 1.470026 1.424278 1.789801 1.382807 1.615075 1.903442 2.052496 2.000952 2.094849 2.152524 2.025127 2.154470 2.261300 2.036296 2.045924 2.621192 2.053008 2.342280 2.803317 2.159203 2.479349 2.208326 2.077160 1.382871 1.311088 1.646178 1.456553 1.474267 1.389266 1.436925 1.507427 1.364812 1.389785 1.116299 1.154324 1.651232 1.243786 1.070870 1.361892 1.223814 1.343340 1.280636 1.304415 1.372238 1.345209 1.571219 1.177781 1.603017 1.265601 1.680149 1.406012 1.361523 1.554254 1.409582 1.442282 2.067977 1.738181 1.614402 1.644152 1.965792 1.664358 2.041270 1.939662 1.698194 2.255389 1.666845 2.061507 2.213944 2.034510 2.121037 2.216500 1.957129 1.862266 1.825592 2.001814 2.233036 2.640148 3.006285 2.356047 3.060395 2.440696 2.492812 2.461761 2.561805 2.400192 2.562146 2.416857 2.334461 2.349561 2.294799 2.482507 2.365018 2.590024 2.417253 2.570584 2.528282 2.602120 2.635216 2.664055 2.791501 2.851646 2.769117 2.982067 2.960109 3.029223 2.928538 2.976908 2.985486 2.965452 2.837487 2.989300 3.016483 2.644944 2.676154 2.599418 2.633389 2.618335 2.654385 2.724668 2.662422 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74121 1.22708 0.98096 1.00536 1.12318 0.83568 1.80149 1.79755 1.79031 0.21070 0.21151 0.21322 0.73631 0.68333 0.58039 0.62733 0.51928 0.44820 0.74107 1.22732 0.97801 1.00798 1.08756 0.84296 1.79345 1.80210 1.79939 0.21171 0.21049 0.21078 0.63540 0.74423 0.71149 0.45764 0.71451 0.61609 1.13243 0.85934 0.95054 0.90180 1.08734 1.14110 1.17175 0.28347 0.33216 0.38785 1.13257 0.85906 0.96532 0.93342 0.99970 1.12296 1.22978 0.29814 0.33339 0.43519 1.13255 0.85915 0.97919 0.84664 1.18387 1.14583 1.04554 0.37081 0.36574 0.31033 1.15952 0.83086 0.82853 0.83558 0.93060 0.92974 1.10601 0.21512 0.23563 0.36967 1.15939 0.83095 0.82056 0.78839 0.96459 0.99859 1.04477 0.23006 0.29898 0.36731 1.16029 0.82968 0.93275 0.83000 0.74293 0.98371 1.01734 0.04237 0.15462 0.23218 1.17435 0.81422 0.73795 0.59517 0.80991 0.90567 0.91324 0.05957 0.12896 0.17122 1.17434 0.81420 0.73772 0.59980 0.89839 0.81221 0.92031 0.12276 0.05510 0.17919 1.17441 0.81415 0.74532 0.60695 0.88393 0.78814 0.91349 0.12743 0.06517 0.17541 1.17441 0.81415 0.74530 0.60734 0.77833 0.89888 0.90783 0.06900 0.12755 0.17223 1.17429 0.81440 0.73756 0.67597 0.92475 0.81713 0.93194 0.19360 0.11725 0.17507 1.17454 0.81438 0.80447 0.10960 0.84414 0.79946 0.81521 0.07336 0.09684 0.09394 1.17450 0.81417 0.77791 0.48331 0.84474 0.84128 0.84764 0.07897 0.11383 0.16608 1.17418 0.81436 0.72703 0.69435 0.92858 0.92371 0.88390 0.17247 0.20469 0.16065 1.17428 0.81432 0.72854 0.81754 0.94346 0.90071 0.84691 0.22053 0.19439 0.18151 0.51127 0.26253 0.51005 0.27247 0.50982 0.26404 0.51174 0.25114 0.51466 0.26257 0.51177 0.28884 0.51195 0.28983 0.51465 0.26196 0.51082 0.26805 0.50740 0.23291 0.51016 0.25407 0.50171 0.22749 0.50269 0.25411 0.50618 0.25234 0.50447 0.20870 0.50408 0.20428 0.50592 0.25221 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 S S O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.466883 0.207830 -0.247787 -0.309522 -0.239637 -0.441272 -0.503586 0.074118 -0.310266 -0.314019 -0.294400 -0.295032 -0.561956 0.374054 -0.142425 -0.683929 -0.822193 0.226202 0.217483 0.226144 0.237124 0.222770 0.199389 0.198219 0.223389 0.221134 0.259693 0.235768 0.270800 0.243191 0.241481 0.286829 0.291643 0.241876 0.00000 7.03890976e-01 3.86196020e-01 -6.21811255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7891 0.9816 -1.5805 2.5812 -107.9334 -115.5793 -119.1690 -12.0526 -3.6459 -1.2981 6.2938 -1.3521 -4.9418 -12.0526 -3.6459 -1.2981 42.6012 -45.8498 7.0691 35.4407 -46.8721 15.2240 3.4965 -4.8404 -15.8636 -23.8395 -6003.8013 -1868.3291 -651.4229 46.0936 -195.0921 116.9119 37.4946 93.2863 41.9633 -1530.5820 -1174.9841 -449.7387 -27.3234 32.9425 4.7676 0 -1538.0186982 5.348E-9 2.117E-5 4.6793194,-1.0052287,-3.6740907,-8.9608302,-2.7106549,-0.9650929 C01 [X(C9H17N3O3S2)] 0.703891 0.386196 -0.6218113 @ 0.000075429 0.000076716 -0.000042441 0.000008201 0.000014882 -0.000037175 -0.000008522 -0.000001580 0.000000727 -0.000043605 0.000022426 0.000011764 -0.000011829 -0.000005003 -0.000000185 -0.000050943 -0.000060841 -0.000008365 -0.000035360 -0.000037370 0.000088782 0.000043465 0.000000133 -0.000017674 0.000002417 -0.000000326 -0.000005061 -0.000000711 0.000005506 -0.000016860 0.000013237 -0.000008003 -0.000010224 0.000004953 0.000009699 0.000002698 -0.000017210 0.000026763 -0.000014122 0.000036098 -0.000028724 -0.000006179 -0.000026911 0.000010985 0.000020078 -0.000002638 0.000008785 0.000002376 -0.000009698 -0.000022221 0.000043702 -0.000004963 -0.000000596 0.000001788 -0.000004256 0.000002143 -0.000001587 0.000007687 -0.000000606 -0.000001646 0.000000658 -0.000005376 0.000002222 -0.000001647 0.000001092 -0.000001304 -0.000000421 -0.000001598 -0.000002649 -0.000002271 -0.000006222 -0.000003769 0.000005260 0.000001775 -0.000001487 0.000003283 -0.000009245 0.000002350 0.000001137 -0.000009106 0.000003748 0.000005405 0.000002789 0.000003740 0.000003000 -0.000003430 0.000001424 0.000002388 -0.000001753 -0.000006320 -0.000000403 0.000000193 -0.000000756 0.000002750 0.000006802 -0.000002093 0.000002869 0.000005757 -0.000003904 0.000003152 0.000005556 -0.000001596 262.2445999999999 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000198427 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H17N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2445999999999 0 1 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31190.inp" -scrdir="/scratch/" chk=000198427-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 000198427 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000480 0.000075 0.040741 0.013583 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.664096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.7301018082 220 500 220 74 74 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 34 34 34 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 0 262.2445999999999 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.733098 0.000000 4.634502 8.667018 0.000000 2.907806 4.010673 5.803769 0.000000 4.041139 5.242279 6.814666 2.385800 0.000000 1.767673 7.229554 2.876193 3.672400 4.878981 0.000000 1.844199 6.278988 5.369995 2.309785 2.338883 2.922926 0.000000 4.398685 2.682401 6.859851 1.495636 2.714288 5.053367 3.638661 0.000000 2.792083 8.480787 2.484595 4.815211 5.471932 1.486732 3.535122 6.177615 0.000000 2.792091 6.401263 2.487527 3.418746 4.895058 1.486610 3.523525 4.519225 2.473527 0.000000 4.092805 9.272510 1.470118 5.943205 6.802468 2.459751 4.997207 7.207279 1.542285 2.887041 0.000000 4.093853 7.472557 1.472480 4.911181 6.357891 2.460511 4.988274 5.887275 2.886537 1.541557 2.407917 0.000000 2.876079 7.531912 5.915793 3.686777 2.784961 3.756980 1.480515 4.853980 3.813150 4.561375 5.332052 5.874833 0.000000 2.863192 5.084747 5.950103 1.429450 1.248958 3.771210 1.393862 2.404912 4.557264 3.862332 5.887126 5.380103 2.449910 0.000000 4.912641 1.823453 7.168253 2.284059 4.010126 5.468548 4.587463 1.314467 6.753099 4.781701 7.621805 5.995707 5.932170 3.534225 0.000000 4.593027 2.812358 6.769879 2.744720 4.970486 5.048375 4.854521 2.546895 6.471967 4.386304 7.189639 5.445479 6.316109 4.165929 1.509472 0.000000 7.260438 1.884456 9.209245 4.354004 4.662275 7.813325 6.329648 2.863282 8.869010 7.051637 9.787977 8.222264 7.321890 4.965095 2.869581 4.283969 0.000000 2.860389 9.161670 3.436577 5.330474 5.838669 2.119322 3.704300 6.770893 1.104130 3.416363 2.184986 3.866858 3.725699 4.935004 7.383045 7.070734 9.538855 0.000000 3.207253 8.388531 2.767968 4.726461 4.953113 2.153288 3.334005 5.989988 1.113188 2.777337 2.180290 3.322854 3.376492 4.238075 6.731340 6.694379 8.547963 1.803350 0.000000 3.199870 6.125974 2.778914 3.179254 4.258812 2.150342 3.312852 4.127176 2.778842 1.111866 3.330487 2.182555 4.240434 3.421610 4.600964 4.557952 6.508277 3.783313 2.619787 0.000000 2.854469 5.571123 3.442308 2.954548 4.878517 2.115850 3.677777 3.936438 3.413774 1.102849 3.866964 2.189966 4.951092 3.781566 3.953811 3.360770 6.442697 4.222725 3.779542 1.794755 0.000000 4.948004 10.195234 2.062932 6.810236 7.395142 3.425976 5.660733 8.060844 2.191341 3.872182 1.102450 3.336290 5.743478 6.592472 8.564948 8.221585 10.589996 2.574696 2.485668 4.124973 4.903260 0.000000 4.258822 9.624925 2.123709 6.364170 7.470324 2.736107 5.499018 7.668785 2.180650 3.291895 1.111166 2.677086 5.933640 6.448279 7.947526 7.316638 10.316207 2.488191 3.097525 4.007769 4.073514 1.810293 0.000000 4.266470 7.865123 2.123668 5.394505 7.063325 2.742654 5.496564 6.417683 3.297177 2.181754 2.678025 1.111132 6.442151 5.983373 6.369059 5.571155 8.811230 4.079108 4.006579 3.099496 2.495336 3.663424 2.464651 0.000000 4.948425 7.238099 2.063683 5.215767 6.681263 3.425680 5.644723 5.949540 3.868617 2.190156 3.334815 1.102344 6.584008 5.801720 5.956663 5.469333 7.993469 4.900857 4.111340 2.484955 2.582867 4.115856 3.663721 1.810570 0.000000 2.806053 8.357008 5.926628 4.409587 3.842073 3.702288 2.104915 5.705742 3.574437 4.802269 5.091166 5.993634 1.101079 3.348077 6.677566 6.862409 8.290436 3.177175 3.342310 4.691103 5.253095 5.445524 5.568238 6.427411 6.835534 0.000000 3.685713 7.578816 6.987379 4.005050 2.600319 4.779040 2.127713 4.956601 4.915159 5.511428 6.435170 6.887894 1.103331 2.657259 6.106959 6.656655 7.186080 4.787052 4.457359 5.136057 5.783521 6.833026 7.024975 7.456837 7.547049 1.801729 0.000000 3.518077 7.838253 5.581174 4.112675 2.971072 3.923092 2.147186 5.173328 3.688586 4.554962 5.097453 5.736669 1.106308 2.856669 6.308606 6.784977 7.492611 3.754508 2.959898 4.035745 5.121187 5.361008 5.867320 6.447477 6.366762 1.802322 1.787360 0.000000 3.714028 3.717388 6.470811 2.412539 4.721308 4.396792 4.190130 2.761851 5.853093 4.035623 6.675955 5.204512 5.656210 3.749544 2.152178 1.102087 4.990723 6.323524 6.172236 4.358855 3.044125 7.719280 6.732023 5.243353 5.449644 6.080060 6.024989 6.245937 0.000000 4.705109 3.303509 6.065341 3.126682 5.386943 4.758161 5.119800 3.069725 6.145503 3.844711 6.654180 4.680712 6.579741 4.531473 2.156574 1.106445 4.758535 6.862507 6.394329 4.063304 2.797940 7.687882 6.777347 4.804440 4.567112 7.102724 7.066756 6.917240 1.785787 0.000000 5.506937 2.815895 7.718699 3.756384 5.892310 6.023961 5.843917 3.378030 7.476276 5.387770 8.145884 6.341676 7.297814 5.148432 2.164835 1.102622 4.544323 8.036469 7.756245 5.624929 4.322039 9.200454 8.187247 6.351710 6.321602 7.813133 7.574790 7.824025 1.803385 1.786969 0.000000 7.029230 2.480425 8.553499 4.161020 4.281364 7.395038 6.010341 2.770145 8.334599 6.554392 9.199915 7.667857 6.934518 4.649034 3.045677 4.479218 1.098895 9.068741 7.920417 5.883302 6.075491 9.938884 9.813062 8.361214 7.386015 7.943628 6.877215 6.954402 5.165975 4.755316 4.946948 0.000000 6.999940 2.478946 9.439339 4.156264 4.146143 7.772421 5.935524 2.751828 8.805723 7.205399 9.863745 8.504071 6.830353 4.569902 3.039235 4.486922 1.098753 9.370147 8.472950 6.676094 6.630243 10.652020 10.389831 9.081566 8.409726 7.794564 6.555277 7.090585 4.989686 5.141822 4.779564 1.795553 0.000000 8.351428 2.422130 10.172921 5.446932 5.692084 8.879488 7.425575 3.952932 9.936127 8.062745 10.814103 9.169684 8.390487 6.055762 3.814980 5.125718 1.100668 10.625810 9.603065 7.512520 7.433096 11.611496 11.343305 9.752668 8.865618 9.370478 8.214697 8.538563 5.912755 5.568079 5.219658 1.815298 1.815575 0.000000 C9H17N3O3S2 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 0 262.2445999999999 AuxInfo=1/0/N:16,13,17,9,10,11,12,15,14,8,7,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.2,13.1/rA:34SSOOO1NNN2CCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s4;s6;s6;s3s9;s3s10;s7;s4s5s7;s2s8;s15;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635605 0.1879966 0.1587939 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= 10440 NPrTT= 51127 LenC2= 8993 LenP2D= 27565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1537.65448355186 -1537.14718963652 0.507293915341 -1537.75414215798 -0.606952521461 -1537.95017275685 -0.196030598867 -1537.99002632583 -0.039853568985 -1538.01528154678 -0.025255220950 -1538.01789624902 -0.002614702243 -1538.01825135215 -0.000355103126 -1538.01829139795 -0.000040045794 -1538.01830113170 -0.000009733756 -1538.01864571989 -0.000344588191 -1538.01864038436 0.000005335537 -1538.01864694038 -0.000006556024 -1538.01864695695 -0.000000016566 -1538.01864704561 -0.000000088663 -1538.01864706599 -0.000000020384 -1538.01864706716 -0.000000001166 -1538.01864706734 -0.000000000185 -1538.01864706734 0.000000000007 -1538.01864707 19 1.532444764823e+03 -6.661531489653e+03 2.073337975954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.19D+02 6.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.44D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.79D-01 7.69D-02. 102 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.41D-04 1.43D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.12D-08 2.91D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.30D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 4.08D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.044 6.031 170.248 11.680 -13.958 127.510 350.748 4.438 309.909 31.434 -45.334 240.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2186.700S Fri Nov 3 15:36:11 2017 -88.13736 -88.10474 -18.82223 -18.77072 -18.74756 -14.05065 -14.04680 -14.04096 -10.04251 -9.97639 -9.95320 -9.95198 -9.94244 -9.93864 -9.93027 -9.92187 -9.91383 -7.73431 -7.70590 -5.75984 -5.75430 -5.74083 -5.72929 -5.72383 -5.71532 -1.01431 -0.94530 -0.94382 -0.87021 -0.84452 -0.82073 -0.72024 -0.71441 -0.68774 -0.67868 -0.64268 -0.60577 -0.60223 -0.59989 -0.52947 -0.51838 -0.48958 -0.45673 -0.44409 -0.43490 -0.42924 -0.42843 -0.42622 -0.42040 -0.40624 -0.40241 -0.40159 -0.38599 -0.37921 -0.37869 -0.37003 -0.36708 -0.36105 -0.35760 -0.33521 -0.33200 -0.32941 -0.32918 -0.31394 -0.30103 -0.26957 -0.25766 -0.24667 -0.24032 -0.22475 -0.22151 -0.21360 -0.20427 -0.19878 -0.05211 -0.04787 -0.03361 -0.02870 0.00263 0.00623 0.05041 0.05422 0.07077 0.07912 0.09041 0.09288 0.10625 0.11465 0.12283 0.12350 0.12724 0.13612 0.14040 0.14686 0.14710 0.15736 0.16111 0.16247 0.16789 0.17240 0.17875 0.18043 0.18387 0.19000 0.19455 0.19860 0.20594 0.21996 0.23596 0.24062 0.24965 0.25501 0.26227 0.26510 0.27627 0.28719 0.30208 0.30302 0.31788 0.32081 0.32382 0.33271 0.34309 0.34630 0.35384 0.36239 0.36754 0.37597 0.39280 0.40109 0.40661 0.43332 0.44539 0.45138 0.46659 0.48520 0.49730 0.51235 0.52644 0.52999 0.54825 0.56688 0.58122 0.59359 0.60442 0.61258 0.62653 0.63526 0.63824 0.65060 0.67905 0.70213 0.71311 0.72443 0.74448 0.76774 0.78906 0.80635 0.82859 0.84523 0.86713 0.88743 0.89847 0.89946 0.90436 0.92297 0.93775 0.94167 0.96594 0.97989 1.00855 1.02639 1.05805 1.06621 1.07732 1.08217 1.08541 1.09337 1.10483 1.11867 1.13996 1.15924 1.17341 1.18315 1.19352 1.19731 1.24970 1.29245 1.37196 1.39107 1.40790 1.48299 1.63703 1.68903 1.73486 5.10915 5.11115 5.11832 5.14911 5.17983 5.18946 7.35311 7.37652 22.35074 22.40399 22.44464 22.52772 22.54013 22.54858 22.58723 22.61275 22.63989 31.44979 31.46829 31.47825 41.49401 41.51006 41.54583 191.57707 191.62049 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 S S O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.467063 0.207934 -0.247786 -0.309504 -0.239669 -0.441284 -0.503635 0.074171 -0.310157 -0.314173 -0.294410 -0.295129 -0.562029 0.374120 -0.142613 -0.684000 -0.822160 0.226194 0.217467 0.226156 0.237149 0.222779 0.199388 0.198236 0.223394 0.221143 0.259714 0.235786 0.270827 0.243207 0.241493 0.286825 0.291630 0.241872 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 S O O O N N N C C C C C C C C C 0.467063 0.207934 -0.247786 -0.309504 -0.239669 -0.441284 -0.503635 0.074171 0.133504 0.149133 0.127757 0.126502 0.154614 0.374120 -0.142613 0.071527 -0.001833 0.00000 7.01614476e-01 -4.66496865e-01 5.66905764e-01 2.28043652e+02 6.03064092e+00 1.70248210e+02 1.16799917e+01 -1.39584896e+01 1.27509663e+02 -8.3008 -7.2579 -0.0022 -0.0022 0.0010 8.2407 18.4678 24.5028 46.0272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1251 24.4027 45.9990 49.3022 63.3652 68.6546 75.0781 90.8769 96.8850 100.5449 124.4664 130.3357 150.8201 216.4268 223.4828 240.8792 256.1287 270.2105 276.7681 304.6862 333.7078 363.7842 369.6673 382.5786 402.2525 430.2953 458.3765 473.3392 538.7388 556.2814 629.1961 643.7531 659.5766 685.8132 761.6031 795.8581 827.2508 836.8735 891.2410 896.2774 905.8458 965.9652 979.9871 1006.2501 1011.0777 1031.7049 1033.4582 1038.2042 1053.0292 1073.2887 1107.1513 1109.0899 1146.9873 1150.3814 1157.9421 1187.8602 1243.3278 1264.2235 1271.8226 1281.3742 1323.3846 1340.1233 1348.0371 1353.6825 1366.4770 1385.8613 1420.9251 1434.4525 1444.3410 1445.7255 1451.0864 1451.8753 1453.1005 1456.4170 1460.6586 1463.3341 1480.2686 1550.4977 1650.8351 2934.1777 2949.3360 2960.5211 2963.7694 2982.9655 2992.5086 3026.3270 3062.2459 3073.2440 3079.2855 3081.9662 3084.2063 3087.0013 3116.2826 3117.5477 3153.7198 3155.9947 4.3840 4.2224 3.5642 5.8890 2.8871 1.4771 2.4075 1.8300 2.2894 3.1717 4.1189 1.1198 3.5958 2.9135 4.0994 2.9640 3.7733 6.9252 4.6292 4.0753 4.1608 4.8697 4.3251 3.1230 5.0582 6.5874 2.8559 3.8052 8.6791 4.0774 3.1161 3.6767 6.8626 11.8968 4.0970 4.0358 12.1754 1.5893 2.3695 4.0478 4.1853 1.9032 1.1900 1.5044 2.3519 1.6729 2.3419 3.6347 2.0341 4.2678 1.3090 2.1991 4.3110 2.4478 2.1281 1.0619 1.3654 7.0110 1.2672 1.2891 1.2493 1.2262 1.1312 1.2948 1.2472 1.2091 1.1550 1.0512 1.0781 1.0811 1.0599 1.0827 1.0852 1.0865 1.0635 1.0569 1.0505 6.8059 10.7513 1.0679 1.0692 1.0655 1.0651 1.0360 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