Gaussian 09 GINC-KIMIK2107 CBGUSER 000005383 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1874999999999 0 1 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28276.inp" -scrdir="/scratch/" chk=000005383.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005383 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 1 1 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 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 2 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 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 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 8 12 14 5 8 12 13 14 12 14 15 28 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.6807 1.7153 1.2341 1.3839 1.276 1.3678 1.5058 1.4538 1.3159 1.3965 1.4451 1.0121 1.5478 1.5441 1.5443 1.5445 1.0962 1.0965 1.0964 1.0965 1.0964 1.0955 1.0957 1.0962 1.0964 1.0929 1.0941 1.0942 1.093 1.0932 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 12 12 13 3 14 14 15 8 8 8 9 9 10 1 1 3 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 25 25 26 2 2 4 6 6 6 29 29 30 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 12 8 13 14 14 12 15 28 28 9 10 11 10 11 11 3 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 4 6 6 29 30 31 30 31 31 84.8154 109.1582 121.9801 121.979 116.0409 111.752 122.4055 120.7164 116.8186 109.8391 109.8456 113.3085 109.3931 107.1762 107.1676 119.4967 117.8692 122.634 111.3053 111.2656 111.3959 107.3719 107.6342 107.6687 111.0233 110.9201 112.5625 107.4484 107.635 107.0099 112.0788 111.3554 110.826 107.2604 107.2802 107.8228 116.7168 114.7777 128.5054 111.0573 109.2349 109.2316 107.9047 107.9108 111.5013 122.7862 121.4663 115.7451 108.648 109.7643 108.7309 109.5125 110.0273 110.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 3 3 15 15 28 28 14 14 14 28 28 28 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 12 12 5 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 14 14 14 14 15 15 15 15 15 15 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 3 7 4 5 12 1 7 1 5 1 5 25 26 27 25 26 27 2 6 2 6 1 4 2 4 2 4 29 30 31 29 30 31 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -0.0087 179.917 179.9197 0.0067 -0.0023 0.0082 -179.9138 0.0891 179.9882 -179.9071 -0.008 179.9413 61.0434 -61.1555 -0.0623 -118.9602 118.8409 -179.9992 -0.551 0.0044 179.4526 -0.004 -179.9047 -0.0046 -179.4607 177.1 -2.3562 73.2052 -46.5204 -167.0534 -104.0057 136.2688 15.7357 -179.9218 0.0015 59.7134 -120.3634 -60.101 119.8222 -179.0827 -59.3686 60.7828 -58.444 61.2701 -178.5785 57.4265 177.1406 -62.708 54.4431 173.8374 -66.297 -66.1916 53.2027 173.0683 177.9324 -62.6733 57.1923 63.3797 -176.4613 -56.4388 -175.2906 -55.1317 64.8909 -57.9522 62.2067 -177.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 8001 NPrTT= 39702 LenC2= 7206 LenP2D= 23172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.60D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00246 0.00292 0.01035 0.01059 0.01127 0.01235 0.01464 0.01958 0.02099 0.02169 0.02624 0.04568 0.04994 0.05178 0.05273 0.05386 0.05408 0.05457 0.05592 0.05595 0.05610 0.06437 0.07059 0.07466 0.07565 0.07693 0.08302 0.14899 0.15051 0.15444 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16029 0.16050 0.16085 0.16225 0.17021 0.22044 0.23280 0.24947 0.25010 0.25015 0.25513 0.25777 0.27484 0.28132 0.28150 0.28315 0.30198 0.31989 0.32862 0.34072 0.34079 0.34083 0.34089 0.34097 0.34132 0.34172 0.34193 0.34286 0.34342 0.34375 0.34459 0.34543 0.34567 0.35136 0.37216 0.39205 0.45015 0.46347 0.48883 0.54716 0.57224 0.65819 0.88126 1.24973 RFO step: Lambda=-5.05384757D-06. 1 2 3 0.00192012 0.00000659 0.00000000 0.00000318 0.00000111 0.00000111 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 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 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 3.52734 3.47216 2.39326 2.64176 2.49888 2.60574 2.79398 2.78085 2.54577 2.57900 2.77063 1.97295 2.86826 2.93311 2.94375 2.94392 2.08895 2.08441 2.08443 2.08698 2.08868 2.08917 2.08919 2.08869 2.08697 2.07924 2.08825 2.08823 2.09071 2.08520 2.08266 1.48148 2.00337 2.08120 2.16994 2.03205 1.98905 2.09450 2.05313 2.13547 1.90549 1.90982 1.90959 1.91340 1.91323 1.91225 1.97186 2.10774 2.20358 1.90491 1.93992 1.93974 1.90042 1.90035 1.87768 1.93635 1.91151 1.94736 1.89162 1.88933 1.88610 1.94756 1.91125 1.93638 1.88606 1.88955 1.89147 2.12130 1.97902 2.18286 1.86573 1.93181 1.93202 1.91196 1.91177 1.91004 2.07844 2.19001 2.01470 1.94830 1.92802 1.89898 1.87801 1.90145 1.90864 -0.00042 -3.14152 -3.14051 0.00045 0.00005 0.00031 3.14137 -0.00269 3.13962 3.13850 -0.00238 3.14016 1.05902 -1.06200 -0.00105 -2.08219 2.07997 3.13876 0.00570 -0.00323 -3.13629 -0.00039 3.14054 0.00871 3.14114 3.13691 -0.01385 1.30430 -0.78459 -2.87993 -1.82325 2.37105 0.27571 -3.14033 0.00183 1.04872 -2.09231 -1.04652 2.09563 -3.14056 -1.04425 1.04651 -1.04862 1.04769 3.13845 1.05107 -3.13580 -1.04505 1.03727 3.12471 -1.07099 -1.05201 1.03542 3.12291 3.13088 -1.06487 1.02262 1.07412 -3.12166 -1.03456 -3.12002 -1.03262 1.05449 -1.01963 1.06777 -3.12831 -0.00012 -0.00054 0.00008 0.00074 0.00062 0.00038 -0.00002 -0.00039 0.00070 0.00001 0.00011 -0.00024 0.00010 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00030 -0.00007 0.00007 -0.00021 0.00014 -0.00034 0.00010 -0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00009 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00006 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00004 0.00020 0.00018 -0.00037 0.00003 -0.00002 -0.00007 0.00002 0.00001 0.00004 0.00028 0.00004 -0.00032 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00009 0.00002 0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00023 -0.00004 0.00021 -0.00007 0.00001 -0.00002 -0.00010 0.00020 -0.00009 0.00021 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00247 0.00045 0.00013 0.00074 0.00088 0.00018 0.00014 -0.00041 -0.00015 0.00014 -0.00001 -0.00006 0.00050 -0.00010 0.00004 0.00003 0.00001 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00042 -0.00077 0.00003 -0.00014 0.00011 0.00018 -0.00002 0.00015 -0.00013 0.00034 -0.00005 0.00007 -0.00012 -0.00010 -0.00014 0.00061 0.00048 -0.00109 0.00000 -0.00002 0.00003 0.00003 0.00003 -0.00005 -0.00008 0.00008 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00015 -0.00007 -0.00005 0.00003 -0.00004 0.00017 -0.00044 0.00027 0.00023 -0.00001 -0.00005 -0.00002 -0.00013 -0.00002 -0.00002 -0.00009 0.00012 -0.00005 -0.00009 -0.00001 0.00004 0.00007 0.00005 0.00003 0.00016 0.00011 -0.00013 -0.00019 0.00008 -0.00007 0.00078 0.00105 0.00024 0.00052 -0.00006 -0.00017 -0.00011 0.00043 0.00032 0.00039 0.00452 -0.00028 0.00400 -0.00081 0.00020 -0.00005 -0.00203 0.00312 -0.00214 0.00301 -0.00077 -0.00073 -0.00072 -0.00066 -0.00062 -0.00061 -0.00002 0.00014 -0.00005 0.00011 0.00011 0.00026 -0.00008 -0.00006 -0.00013 0.00000 0.00001 -0.00005 -0.00031 -0.00029 -0.00036 -0.00110 -0.00114 -0.00112 -0.00142 -0.00146 -0.00143 -0.00114 -0.00118 -0.00115 0.00038 0.00040 0.00040 0.00077 0.00080 0.00080 0.00048 0.00051 0.00050 0.00097 -0.00240 -0.00008 0.00097 0.00002 0.00070 -0.00020 -0.00041 0.00129 -0.00013 0.00034 -0.00049 -0.00028 0.00007 0.00007 -0.00005 -0.00008 0.00009 0.00011 0.00009 0.00003 0.00011 0.00008 0.00001 0.00009 -0.00003 0.00005 0.00005 0.00010 0.00003 0.00006 0.00032 0.00045 -0.00038 0.00036 0.00001 -0.00115 0.00028 -0.00004 -0.00025 -0.00040 -0.00005 0.00009 0.00006 0.00005 0.00025 -0.00053 -0.00014 0.00068 -0.00027 0.00012 0.00020 -0.00003 0.00001 -0.00005 0.00054 -0.00002 -0.00006 -0.00032 -0.00009 -0.00008 -0.00009 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0.00008 0.00002 0.00005 0.00073 -0.00033 -0.00035 0.00023 0.00012 -0.00097 0.00025 0.00011 -0.00038 -0.00006 -0.00010 0.00015 -0.00006 -0.00005 0.00012 0.00008 0.00033 -0.00041 -0.00027 0.00010 0.00023 0.00000 0.00004 -0.00010 0.00045 0.00006 -0.00005 -0.00035 -0.00004 -0.00010 -0.00010 0.00010 0.00041 -0.00003 -0.00020 -0.00021 0.00032 0.00048 -0.00080 0.00001 -0.00009 -0.00033 0.00008 0.00013 0.00021 0.00072 -0.00023 -0.00046 0.00018 0.00005 -0.00009 -0.00005 -0.00005 -0.00003 0.00077 -0.00008 0.00003 -0.00045 0.00058 -0.00093 -0.00002 0.00099 0.00152 0.00001 0.00055 -0.00056 -0.00061 -0.00058 0.00034 0.00029 0.00032 0.00506 -0.00051 0.00411 -0.00146 0.00006 -0.00043 -0.00181 0.00417 -0.00298 0.00300 0.00103 0.00094 0.00101 0.00225 0.00217 0.00224 0.00004 -0.00094 0.00020 -0.00077 0.00003 -0.00095 -0.00079 -0.00091 -0.00081 -0.00098 -0.00110 -0.00100 -0.00091 -0.00102 -0.00093 0.00050 0.00039 0.00027 0.00067 0.00055 0.00043 0.00070 0.00058 0.00046 -0.00176 -0.00179 -0.00173 -0.00177 -0.00180 -0.00173 -0.00180 -0.00183 -0.00177 3.52584 3.47021 2.39331 2.64348 2.49977 2.60662 2.79392 2.78003 2.54691 2.57901 2.77095 1.97239 2.86848 2.93308 2.94386 2.94390 2.08888 2.08446 2.08450 2.08704 2.08872 2.08927 2.08925 2.08872 2.08703 2.07925 2.08829 2.08826 2.09078 2.08522 2.08271 1.48221 2.00304 2.08085 2.17017 2.03216 1.98808 2.09476 2.05324 2.13509 1.90543 1.90972 1.90974 1.91334 1.91318 1.91237 1.97194 2.10808 2.20317 1.90463 1.94002 1.93997 1.90042 1.90039 1.87758 1.93681 1.91157 1.94731 1.89127 1.88930 1.88600 1.94746 1.91135 1.93680 1.88604 1.88935 1.89126 2.12162 1.97951 2.18206 1.86574 1.93172 1.93168 1.91204 1.91189 1.91025 2.07916 2.18978 2.01424 1.94847 1.92807 1.89888 1.87795 1.90139 1.90861 0.00035 3.14158 -3.14048 0.00000 0.00063 -0.00062 3.14136 -0.00170 3.14114 3.13851 -0.00184 3.13960 1.05841 -1.06259 -0.00071 -2.08190 2.08028 -3.13937 0.00519 0.00088 -3.13775 -0.00033 3.14010 0.00690 -3.13788 3.13392 -0.01085 1.30532 -0.78364 -2.87892 -1.82100 2.37322 0.27795 -3.14029 0.00089 1.04892 -2.09308 -1.04649 2.09469 -3.14135 -1.04515 1.04570 -1.04960 1.04660 3.13745 1.05016 -3.13683 -1.04597 1.03777 3.12509 -1.07072 -1.05135 1.03597 3.12335 3.13158 -1.06429 1.02309 1.07237 -3.12345 -1.03629 -3.12178 -1.03441 1.05275 -1.02143 1.06594 -3.13008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000745 0.000143 0.009199 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.217618e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 8 12 14 5 8 12 13 14 12 14 15 28 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.8666 1.8374 1.2665 1.398 1.3223 1.3789 1.4785 1.4716 1.3472 1.3647 1.4662 1.044 1.5178 1.5521 1.5578 1.5579 1.1054 1.103 1.103 1.1044 1.1053 1.1055 1.1056 1.1053 1.1044 1.1003 1.1051 1.105 1.1064 1.1034 1.1021 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 12 12 13 3 14 14 15 8 8 8 9 9 10 1 1 3 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 25 25 26 2 2 4 6 6 6 29 29 30 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 12 8 13 14 14 12 15 28 28 9 10 11 10 11 11 3 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 4 6 6 29 30 31 30 31 31 84.8823 114.7846 119.2439 124.3284 116.4277 113.9642 120.0062 117.6359 122.3533 109.1764 109.4247 109.4114 109.6296 109.6203 109.5639 112.9793 120.7648 126.2559 109.1431 111.149 111.139 108.8859 108.8818 107.5829 110.945 109.5216 111.5756 108.3818 108.2508 108.0656 111.5868 109.5068 110.9465 108.0635 108.2631 108.3735 121.5418 113.3897 125.0685 106.8983 110.6846 110.6965 109.5472 109.5361 109.4372 119.0861 125.4783 115.4336 111.6291 110.4675 108.8033 107.6018 108.9448 109.3571 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 12 12 8 8 8 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 3 3 15 15 28 28 14 14 14 28 28 28 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 12 12 5 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 14 14 14 14 15 15 15 15 15 15 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 3 7 4 5 12 1 7 1 5 1 5 25 26 27 25 26 27 2 6 2 6 1 4 2 4 2 4 29 30 31 29 30 31 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -0.024 180.0043 -179.938 0.0256 0.0029 0.0177 179.9875 -0.154 179.8868 179.8226 -0.1366 179.9181 60.6776 -60.8482 -0.0604 -119.3008 119.1733 -180.1623 0.3268 -0.185 -179.696 -0.0225 179.9396 0.4988 -180.026 179.7314 -0.7934 74.7308 -44.9534 -165.0077 -104.4645 135.8514 15.7971 -179.9275 0.1048 60.087 -119.8807 -59.9614 120.0709 -179.9407 -59.8308 59.9607 -60.0814 60.0284 179.8199 60.2219 -179.6682 -59.8767 59.4314 179.0325 -61.3631 -60.276 59.3252 178.9296 179.3863 -61.0126 58.5919 61.5428 -178.8582 -59.2759 -178.7637 -59.1647 60.4176 -58.4203 61.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990709 0.000000 2.562140 5.550877 0.000000 2.631086 2.362147 3.568433 0.000000 2.562390 4.196794 1.383935 2.417342 0.000000 4.500143 2.296229 3.960596 2.414073 2.608805 0.000000 2.766303 7.406525 2.480696 5.105490 3.659826 6.245241 0.000000 1.680681 5.883120 1.275966 3.623455 2.168500 4.715866 1.547804 0.000000 4.098613 8.264231 2.785710 6.102484 4.165106 6.741635 1.544149 2.530287 0.000000 3.210480 7.950051 3.530036 5.642143 4.543579 7.009763 1.544308 2.530520 2.520498 0.000000 3.284655 8.032951 3.576051 5.722673 4.605837 7.077996 1.544499 2.583214 2.485653 2.485643 0.000000 1.715304 3.596163 2.235323 1.367768 1.315907 2.786556 3.811066 2.290401 4.739139 4.479222 4.553560 0.000000 2.947496 2.800988 4.713261 1.505814 3.772268 3.771345 5.702480 4.408999 6.936364 6.010582 6.093520 2.513942 0.000000 4.013592 1.234110 4.324343 1.453822 2.963983 1.396542 6.264206 4.724654 7.056443 6.881101 6.960890 2.467920 2.510624 0.000000 5.943287 2.820158 5.177314 3.775243 3.904337 1.445097 7.563512 6.062528 7.907444 8.355862 8.419136 4.228511 4.999869 2.490324 0.000000 4.942420 9.317891 3.877030 7.113072 5.252313 7.835700 2.194563 3.496569 1.096205 2.763328 2.711235 5.760766 7.852009 8.119681 9.002338 0.000000 4.383333 8.174901 2.724057 6.125949 4.051201 6.526306 2.194273 2.781111 1.096481 2.785721 3.461727 4.777641 7.073022 6.958400 7.612218 1.766830 0.000000 4.393035 8.193429 2.745277 6.141995 4.071422 6.544557 2.195812 2.794429 1.096355 3.489032 2.756658 4.793709 7.085590 6.977336 7.629078 1.769695 1.770307 0.000000 3.466144 7.771225 3.471245 5.576575 4.400635 6.751675 2.191354 2.738811 2.823097 1.096462 3.460188 4.443388 6.053657 6.703261 8.035734 3.183251 2.644585 3.829848 0.000000 4.249324 9.042342 4.423834 6.727276 5.544644 8.056760 2.190021 3.491573 2.716369 1.096418 2.749383 5.549154 7.064087 7.966441 9.384015 2.502892 3.055478 3.737392 1.767853 0.000000 2.917192 7.726456 4.022982 5.413689 4.799194 7.102864 2.209845 2.856502 3.494009 1.095546 2.728076 4.424563 5.510128 6.756927 8.503534 3.751944 3.825807 4.361240 1.769259 1.762139 0.000000 2.984480 7.796557 4.050975 5.482509 4.843842 7.154948 2.204164 2.890828 3.465944 2.727051 1.095727 4.484777 5.586590 6.822862 8.550455 3.715447 4.343762 3.790353 3.740145 3.091304 2.510142 0.000000 4.306364 9.117724 4.467374 6.796988 5.601260 8.120983 2.195499 3.534634 2.693536 2.751775 1.096203 5.612434 7.134496 8.038577 9.445731 2.454872 3.708815 3.053761 3.773056 2.560244 3.084914 1.764956 0.000000 3.581085 7.913822 3.547882 5.713224 4.507247 6.869860 2.188954 2.818856 2.767129 3.458539 1.096353 4.568467 6.192375 6.840643 8.145324 3.104272 3.786822 2.585564 4.330909 3.768927 3.741649 1.765301 1.771820 0.000000 4.036101 2.324591 5.645239 2.155128 4.568861 3.943125 6.782927 5.453082 7.983341 7.083113 7.167223 3.410655 1.092920 2.552852 4.945337 8.919381 8.081851 8.095152 7.079758 8.139725 6.567923 6.644733 8.212683 7.221682 0.000000 2.868430 3.534236 4.856182 2.133114 4.082609 4.387534 5.558350 4.396471 6.860518 5.975634 5.670632 2.822108 1.094139 3.217581 5.637532 7.719285 7.164572 6.948517 6.214522 6.972431 5.418607 5.062228 6.701678 5.690791 1.768299 0.000000 2.868511 3.533010 4.856251 2.133082 4.083033 4.391892 5.558649 4.396404 6.861163 5.583602 6.050695 2.822790 1.094153 3.216791 5.644709 7.716212 6.939729 7.177363 5.548025 6.619268 4.985473 5.495128 7.026296 6.340630 1.768378 1.808834 0.000000 4.085086 3.199481 3.076522 2.583044 1.812517 1.012135 5.464216 3.979974 5.827919 6.315337 6.359674 2.417467 4.075514 2.102078 2.105352 6.924108 5.592796 5.597303 6.062295 7.324517 6.531444 6.559260 7.367935 6.137792 4.485053 4.588568 4.610312 0.000000 6.385765 2.988701 5.713478 4.166579 4.452356 2.071956 8.059079 6.564629 8.420792 8.969011 8.755160 4.705059 5.281198 2.867733 1.092985 9.510641 8.235027 8.035909 8.756418 9.991441 9.087243 8.857974 9.797582 8.366036 5.135289 5.768691 6.078669 2.721978 0.000000 6.428319 2.670268 5.901564 4.089556 4.596217 2.086069 8.222376 6.705303 8.645367 8.862980 9.135929 4.747084 5.128107 2.710923 1.093162 9.736848 8.291666 8.466244 8.464787 9.913990 8.940122 9.197610 10.169005 8.951594 4.901864 5.903088 5.676721 2.894205 1.785437 0.000000 6.336560 3.861925 5.128034 4.476573 4.019421 2.072391 7.593657 6.170722 7.726240 8.422288 8.544306 4.645984 5.823846 3.363074 1.092173 8.805133 7.333485 7.404869 8.039244 9.399875 8.704459 8.808431 9.517469 8.256002 5.890525 6.450312 6.393568 2.271738 1.790275 1.791572 0.000000 1.2365185 0.2836858 0.2435994 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1.25137 1.07301 0.25419 0.40263 0.40012 1.15995 0.82995 0.90842 0.78308 0.85910 1.12696 0.89135 -0.02232 0.19676 0.24420 1.15914 0.83111 0.81668 0.71262 0.94966 0.95237 1.19024 0.04237 0.10299 0.42351 1.15976 0.83024 0.88239 0.76495 0.95129 1.00886 0.96076 0.15924 0.14431 0.32176 1.15910 0.83122 0.82344 0.69563 1.02101 0.94090 1.17125 0.16520 0.09443 0.48969 1.17437 0.81396 0.72663 0.48575 0.81866 0.88441 0.86540 0.04438 -0.00684 -0.04135 1.17433 0.81378 0.77548 0.50953 0.95682 0.85018 0.83471 -0.08740 0.14887 0.30750 1.17424 0.81422 0.72720 0.69900 0.91172 0.86736 0.93654 0.20149 0.12214 0.25219 1.17425 0.81425 0.72603 0.69582 0.92119 0.90923 0.88499 0.21915 0.19705 0.16025 1.17425 0.81425 0.72637 0.69374 0.91699 0.91153 0.88590 0.21098 0.20143 0.16220 1.17429 0.81407 0.78278 0.38284 0.88355 0.88738 0.86736 0.03605 0.05605 0.23710 1.17424 0.81435 0.73461 0.71545 1.00282 0.72567 0.96361 0.23285 0.07490 0.19431 1.17444 0.81436 0.78525 0.15347 0.84732 0.86216 0.79615 0.07283 0.09231 0.16065 1.17421 0.81444 0.73764 0.67458 0.85434 0.88986 0.96678 0.11928 0.14977 0.22226 0.51466 0.27899 0.51278 0.25658 0.51256 0.25773 0.51363 0.25321 0.51362 0.25989 0.51539 0.27101 0.51564 0.27251 0.51328 0.26030 0.51369 0.25510 0.50338 0.20064 0.51338 0.24249 0.51333 0.24219 0.47634 0.12344 0.51590 0.24624 0.51285 0.23793 0.51636 0.26817 -3.4634 -1.7669 -0.0784 3.8889 -104.0712 -93.2573 -97.5403 7.7783 -0.0277 -0.1179 -5.7816 5.0323 0.7493 7.7783 -0.0277 -0.1179 -68.5178 11.8143 -0.2537 40.6448 44.1491 0.5732 14.7807 8.8201 0.1451 0.1968 -4892.5696 -1007.5302 -282.5582 127.1562 7.3108 -40.4784 2.4680 -1.7145 -1.0395 -916.4329 -828.7292 -223.8474 -0.4032 0.8860 -22.3375 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171009 0.000000 2.675813 5.622033 0.000000 2.815687 2.362488 3.621886 0.000000 2.675093 4.243943 1.397960 2.418845 0.000000 4.674092 2.339389 3.985688 2.398545 2.633991 0.000000 2.947252 7.634216 2.535018 5.340053 3.753587 6.380877 0.000000 1.866587 6.127997 1.322348 3.863912 2.291895 4.892772 1.517816 0.000000 4.280114 8.420284 2.837972 6.273758 4.234307 6.805095 1.552135 2.502115 0.000000 3.365227 8.206059 3.577253 5.900965 4.633756 7.160047 1.557765 2.510586 2.541704 0.000000 3.363661 8.204719 3.578382 5.899732 4.634428 7.160209 1.557854 2.510454 2.541631 2.545346 0.000000 1.837389 3.639963 2.301954 1.378899 1.347165 2.836839 3.996191 2.499656 4.895203 4.661340 4.660853 0.000000 3.074771 2.753838 4.748263 1.478508 3.740555 3.729693 5.966743 4.636216 7.136291 6.318883 6.317868 2.465622 0.000000 4.217041 1.266457 4.371285 1.471561 2.984913 1.364745 6.472280 4.955977 7.185775 7.117572 7.115489 2.521003 2.507621 0.000000 6.139323 2.843027 5.229346 3.768986 3.964401 1.466153 7.708751 6.255036 7.973394 8.514530 8.514170 4.301935 4.959412 2.452231 0.000000 5.111863 9.487997 3.935394 7.299227 5.328338 7.909112 2.180915 3.458831 1.105426 2.767395 2.768445 5.921776 8.076078 8.263210 9.076712 0.000000 4.556010 8.297843 2.773825 6.263041 4.110160 6.562290 2.204806 2.761727 1.103023 2.796558 3.513881 4.915095 7.229935 7.053169 7.650098 1.796655 0.000000 4.555854 8.298620 2.776795 6.263690 4.112612 6.564476 2.204687 2.762626 1.103032 3.513844 2.795045 4.916220 7.230415 7.053469 7.652017 1.796618 1.780005 0.000000 3.684009 8.069574 3.537461 5.875269 4.524273 6.932137 2.208223 2.765779 2.797557 1.104381 3.516839 4.671439 6.399778 6.976331 8.219240 3.134741 2.598804 3.814220 0.000000 4.382704 9.300876 4.496877 6.985251 5.650926 8.215818 2.190657 3.468456 2.768367 1.105282 2.784659 5.733329 7.370348 8.205738 9.553544 2.533528 3.127381 3.786835 1.791973 0.000000 2.966471 7.940293 4.002506 5.624244 4.817220 7.206521 2.217077 2.791362 3.518302 1.105539 2.796216 4.527110 5.790265 6.953697 8.619212 3.782017 3.822799 4.384254 1.790702 1.789336 0.000000 2.966528 7.941370 4.005375 5.625296 4.820112 7.209178 2.217305 2.792812 3.518327 2.795038 1.105550 4.528898 5.791298 6.954012 8.621379 3.782099 4.384498 3.822314 3.814666 3.136998 2.590338 0.000000 4.382385 9.299854 4.497021 6.984527 5.650999 8.215509 2.190547 3.468229 2.766711 2.785852 1.105286 5.733084 7.370327 8.203916 9.552567 2.532974 3.786196 3.123048 3.802457 2.567824 3.140969 1.789324 0.000000 3.679419 8.065036 3.538480 5.870933 4.523970 6.930709 2.208319 2.764377 2.798633 3.516817 1.104377 4.668595 6.395617 6.970613 8.217013 3.138159 3.814421 2.598411 4.379927 3.802244 3.814843 1.790846 1.791879 0.000000 4.168663 2.174309 5.646881 2.083829 4.500826 3.825429 7.036124 5.666794 8.155287 7.394345 7.392346 3.346617 1.100287 2.467548 4.812063 9.121334 8.203570 8.203523 7.424145 8.453935 6.866554 6.866577 8.452975 7.418262 0.000000 2.967435 3.508089 4.912423 2.135732 4.072647 4.379930 5.841276 4.626690 7.091333 6.293398 5.916963 2.786082 1.105055 3.241646 5.633142 7.973081 7.351865 7.130827 6.562370 7.281327 5.710253 5.286885 6.956713 5.926620 1.801500 0.000000 2.972658 3.504951 4.913962 2.135873 4.072759 4.376795 5.845505 4.630184 7.095087 5.922132 6.297588 2.787420 1.105046 3.240948 5.629892 7.976955 7.133672 7.356008 5.934176 6.961121 5.290206 5.716397 7.287031 6.563433 1.801370 1.804161 0.000000 4.169366 3.241034 3.029580 2.513735 1.765628 1.044040 5.500516 4.056830 5.814043 6.350605 6.348186 2.395266 3.982583 2.067458 2.208601 6.919467 5.557116 5.557328 6.122893 7.374606 6.511326 6.511332 7.371874 6.117067 4.341484 4.532144 4.532895 0.000000 6.633640 3.063353 5.798889 4.219318 4.548928 2.137620 8.246874 6.800189 8.517064 9.174526 8.894075 4.826887 5.304875 2.889584 1.106355 9.613747 8.298744 8.084624 8.981334 10.199714 9.261460 8.981312 9.945318 8.480369 5.065847 5.828102 6.124692 2.864707 0.000000 6.628352 2.669209 5.974510 4.080987 4.669288 2.120991 8.397248 6.922454 8.743569 9.056153 9.257510 4.821222 5.076222 2.675797 1.103440 9.845325 8.363361 8.518250 8.691115 10.121854 9.085443 9.292204 10.303467 9.047129 4.749835 5.881807 5.650903 2.994412 1.783238 0.000000 6.548878 3.892326 5.197291 4.487067 4.106052 2.099012 7.727852 6.358659 7.781891 8.557672 8.638869 4.744665 5.797912 3.337151 1.102094 8.867527 7.358586 7.426956 8.186802 9.551703 8.796207 8.879068 9.624222 8.330964 5.770266 6.469022 6.389029 2.400069 1.797317 1.799542 0.000000 1.1869247 0.2697950 0.2319511 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= 184 184 185 185 185 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= 8001 NPrTT= 39702 LenC2= 7148 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1043.48226962438 -1043.05259832791 0.429671296470 -1043.66929192095 -0.616693593032 -1043.74061597021 -0.071324049268 -1043.86246419075 -0.121848220540 -1043.88661764135 -0.024153450599 -1043.88963219369 -0.003014552337 -1043.89037480582 -0.000742612131 -1043.89041078884 -0.000035983024 -1043.89041308102 -0.000002292179 -1043.89027973869 0.000133342330 -1043.89027967044 0.000000068248 -1043.89027995466 -0.000000284213 -1043.89028004023 -0.000000085573 -1043.89028005192 -0.000000011687 -1043.89028005254 -0.000000000622 -1043.89028005261 -0.000000000067 -1043.89028005264 -0.000000000031 -1043.89028005 18 1.040931003565e+03 -4.778025179229e+03 1.529677738381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36261845e+00 -6.95167838e-01 -3.08286336e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009230742 -0.079554787 -0.000627470 0.034014228 -0.029960181 0.001022772 0.022110571 0.046116648 -0.000140459 0.035018113 -0.006001758 0.000148510 0.024826695 0.031485763 -0.000155138 -0.004165747 -0.021770720 0.002695529 -0.005893672 0.006403343 0.001494003 -0.123892031 0.002181590 -0.003994229 0.003952263 0.003945083 0.003308164 0.002500728 0.001864075 0.007128847 0.009895918 -0.002070850 -0.007359605 0.044143950 -0.015955581 0.000201512 -0.005003689 0.017123976 0.000068160 -0.023213949 0.048972046 -0.001616616 0.004810889 -0.008414662 -0.001459281 -0.005983425 -0.004074137 -0.000113412 0.002926267 0.003013354 0.003140927 0.002935301 0.002315291 -0.003283839 0.001961630 0.002562878 0.005390679 -0.005605975 0.001375726 -0.001655115 0.003045367 -0.006694230 -0.001180951 0.002364525 -0.007293242 0.000118727 -0.004895336 0.001849056 0.002819533 0.001166397 0.002963628 -0.005561881 0.006645754 0.007821351 0.000086508 -0.005233595 -0.004105164 -0.004062976 -0.005186802 -0.004149636 0.003987931 -0.021235412 -0.000695946 0.001229234 0.010177639 0.004190871 -0.005695833 0.007680495 0.000543707 0.002764998 -0.000636352 0.006012508 0.001300770 0.123892031 0.019953604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.92827946268 -1043.92840178210 -0.000122319417 -1043.92837935949 0.000022422607 -1043.92840453217 -0.000025172674 -1043.92824837491 0.000156157255 -1043.92824723147 0.000001143443 -1043.92824873981 -0.000001508346 -1043.92824869817 0.000000041644 -1043.92824877925 -0.000000081080 -1043.92824878202 -0.000000002768 -1043.92824878215 -0.000000000132 -1043.92824878212 0.000000000027 -1043.92824878214 -0.000000000018 -1043.92824878 13 1.039795474641e+03 -4.726489686867e+03 1.504706833891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 H 1S 2S 17 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|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 0.74110 1.22726 0.97902 1.00619 1.09140 0.86987 1.79054 1.79694 1.80678 0.21168 0.21034 0.20962 0.60192 0.68840 0.80413 0.33813 0.54087 0.87567 1.13251 0.85921 0.97110 0.85711 1.07297 1.23242 1.07865 0.27601 0.40646 0.41231 1.15998 0.83001 0.90515 0.79579 0.84758 1.11590 0.88726 -0.00988 0.23043 0.26823 1.15917 0.83109 0.81974 0.71578 0.93985 0.96565 1.17821 0.04120 0.10183 0.42149 1.15982 0.83024 0.88262 0.78454 0.92880 0.99500 0.97056 0.17698 0.15061 0.34068 1.15913 0.83119 0.82431 0.70900 1.01786 0.94406 1.15918 0.18443 0.08092 0.47329 1.17439 0.81395 0.72780 0.50412 0.81826 0.88376 0.86541 0.05138 -0.02655 -0.02367 1.17465 0.81374 0.77458 0.54890 0.92897 0.77048 0.80021 -0.10562 0.15307 0.29893 1.17426 0.81425 0.72665 0.70724 0.91257 0.85507 0.93570 0.19912 0.11543 0.24541 1.17428 0.81428 0.72575 0.70325 0.91455 0.90753 0.87534 0.20561 0.20093 0.15688 1.17428 0.81428 0.72574 0.70332 0.91414 0.90787 0.87538 0.20524 0.20140 0.15685 1.17451 0.81416 0.77998 0.41599 0.85432 0.85265 0.82844 0.02864 0.05353 0.23815 1.17424 0.81436 0.73285 0.72017 1.00228 0.73519 0.95622 0.22714 0.06984 0.20248 1.17448 0.81438 0.78885 0.14881 0.83352 0.86483 0.79364 0.06390 0.07947 0.16517 1.17425 0.81445 0.73490 0.68679 0.84403 0.88312 0.96118 0.12250 0.15257 0.22442 0.51036 0.28670 0.50951 0.26075 0.50952 0.26093 0.50985 0.25968 0.51012 0.27032 0.51068 0.27485 0.51067 0.27486 0.51012 0.27030 0.50985 0.25969 0.49982 0.20843 0.50942 0.25010 0.50939 0.24988 0.45801 0.13197 0.51002 0.25003 0.50811 0.23873 0.51198 0.26933 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 H H H H H H H H H H H H H H H H 0.210167 -0.298743 -0.030439 -0.174010 -0.219854 -0.383378 0.211156 -0.157913 -0.685687 -0.678392 -0.678503 -0.040377 -0.634786 0.272948 -0.598212 0.202945 0.229745 0.229553 0.230464 0.219563 0.214477 0.214467 0.219583 0.230457 0.291753 0.240476 0.240733 0.410015 0.239944 0.253160 0.218688 0.00000 -1.41263987e+00 -3.01095314e-01 8.43695825e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5906 -0.7653 0.0214 3.6713 -101.0732 -93.8046 -98.2843 8.3426 0.1615 0.0120 -3.3525 3.9161 -0.5636 8.3426 0.1615 0.0120 -74.0742 29.3674 0.6389 40.6689 55.0544 1.8938 14.4628 13.7236 0.6750 -0.1780 -5097.0296 -1060.2429 -290.0409 162.1009 18.1640 -25.7079 1.4416 7.6595 -2.6388 -953.9571 -869.0258 -233.1937 -2.2551 3.8448 -19.5534 0 -1043.9282488 5.689E-9 2.718E-4 -2.4925063,2.9115314,-0.4190251,6.2025195,0.1200396,0.0089432 C01 [X(C9H16N4O1S1)] -1.4126399 -0.3010953 0.008437 @ 0.000435585 0.000558205 -0.000011564 0.000117833 0.000049126 -0.000304789 -0.000381708 0.000557803 -0.000055662 0.000674598 0.000224057 -0.000152899 0.000947309 0.000705381 -0.000058531 -0.000356287 0.000003107 -0.000184047 -0.000101196 -0.000019523 -0.000032672 -0.000318240 -0.000706301 0.000063241 -0.000017799 -0.000003409 -0.000012279 0.000033488 0.000042460 0.000000476 -0.000005953 0.000059149 0.000032544 -0.000977590 -0.001097366 0.000004811 0.000026803 -0.000041262 -0.000058126 -0.000321335 -0.000345864 0.000777513 0.000069486 0.000100053 -0.000056540 0.000043789 -0.000022846 -0.000002603 0.000001288 0.000006514 0.000001322 0.000003839 0.000024501 0.000001993 -0.000038157 -0.000013712 0.000022265 0.000000848 -0.000000109 0.000027798 -0.000000331 -0.000012662 -0.000004821 0.000012013 0.000006546 0.000000207 -0.000005168 -0.000008999 -0.000027098 -0.000029684 -0.000018783 -0.000021559 -0.000015016 -0.000004214 0.000018369 -0.000012681 0.000016974 -0.000018476 0.000000808 0.000046428 0.000018639 0.000220415 -0.000103265 0.000040441 0.000004507 0.000035459 -0.000008140 -0.000006317 -0.000024126 -0.000016213 -0.000005146 -0.000013321 0.000016401 212.1874999999999 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005383 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29439.inp" -scrdir="/scratch/" chk=000005383-Freq.chk nprocshared=8 mem=21GB #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 000005383 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 1 1 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 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 2 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 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| 0.001121 0.000270 0.150404 0.031034 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.292181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.0591145407 190 436 190 61 61 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171009 0.000000 2.675813 5.622033 0.000000 2.815686 2.362489 3.621886 0.000000 2.675092 4.243943 1.397960 2.418845 0.000000 4.674093 2.339389 3.985688 2.398545 2.633992 0.000000 2.947252 7.634216 2.535018 5.340053 3.753587 6.380877 0.000000 1.866586 6.127997 1.322349 3.863912 2.291895 4.892773 1.517816 0.000000 4.280115 8.420285 2.837972 6.273758 4.234307 6.805096 1.552135 2.502116 0.000000 3.365228 8.206059 3.577254 5.900965 4.633757 7.160047 1.557765 2.510587 2.541704 0.000000 3.363661 8.204719 3.578382 5.899732 4.634428 7.160209 1.557854 2.510453 2.541631 2.545345 0.000000 1.837388 3.639964 2.301954 1.378899 1.347164 2.836840 3.996191 2.499655 4.895203 4.661339 4.660853 0.000000 3.074771 2.753838 4.748263 1.478508 3.740555 3.729693 5.966744 4.636215 7.136292 6.318883 6.317867 2.465622 0.000000 4.217041 1.266457 4.371285 1.471562 2.984913 1.364746 6.472280 4.955977 7.185775 7.117572 7.115488 2.521004 2.507621 0.000000 6.139323 2.843028 5.229346 3.768986 3.964401 1.466153 7.708750 6.255036 7.973394 8.514531 8.514169 4.301935 4.959412 2.452230 0.000000 5.111864 9.487997 3.935394 7.299228 5.328338 7.909113 2.180915 3.458832 1.105426 2.767395 2.768446 5.921777 8.076078 8.263210 9.076712 0.000000 4.556010 8.297843 2.773825 6.263041 4.110160 6.562291 2.204805 2.761727 1.103022 2.796558 3.513880 4.915094 7.229935 7.053169 7.650099 1.796655 0.000000 4.555854 8.298621 2.776795 6.263690 4.112612 6.564476 2.204686 2.762626 1.103033 3.513844 2.795044 4.916220 7.230415 7.053470 7.652017 1.796618 1.780005 0.000000 3.684009 8.069574 3.537461 5.875268 4.524273 6.932137 2.208224 2.765779 2.797557 1.104382 3.516839 4.671439 6.399778 6.976332 8.219240 3.134742 2.598804 3.814220 0.000000 4.382704 9.300876 4.496877 6.985250 5.650925 8.215818 2.190658 3.468457 2.768367 1.105281 2.784659 5.733329 7.370348 8.205738 9.553544 2.533529 3.127381 3.786835 1.791973 0.000000 2.966471 7.940293 4.002506 5.624244 4.817219 7.206522 2.217078 2.791362 3.518302 1.105539 2.796216 4.527109 5.790265 6.953697 8.619211 3.782018 3.822799 4.384254 1.790702 1.789335 0.000000 2.966529 7.941370 4.005376 5.625296 4.820112 7.209178 2.217306 2.792812 3.518328 2.795038 1.105551 4.528898 5.791298 6.954012 8.621380 3.782100 4.384498 3.822314 3.814666 3.136999 2.590339 0.000000 4.382385 9.299854 4.497021 6.984527 5.650999 8.215510 2.190548 3.468229 2.766711 2.785851 1.105287 5.733084 7.370327 8.203916 9.552568 2.532973 3.786196 3.123048 3.802457 2.567824 3.140969 1.789324 0.000000 3.679419 8.065037 3.538481 5.870934 4.523971 6.930710 2.208319 2.764378 2.798634 3.516817 1.104377 4.668595 6.395618 6.970614 8.217014 3.138159 3.814421 2.598411 4.379927 3.802244 3.814843 1.790847 1.791880 0.000000 4.168663 2.174309 5.646881 2.083829 4.500826 3.825429 7.036124 5.666794 8.155288 7.394346 7.392346 3.346617 1.100287 2.467547 4.812062 9.121334 8.203570 8.203523 7.424145 8.453935 6.866554 6.866578 8.452975 7.418263 0.000000 2.967435 3.508090 4.912424 2.135732 4.072647 4.379931 5.841276 4.626689 7.091333 6.293398 5.916962 2.786082 1.105056 3.241646 5.633142 7.973081 7.351865 7.130826 6.562370 7.281327 5.710253 5.286885 6.956713 5.926621 1.801501 0.000000 2.972658 3.504951 4.913963 2.135873 4.072759 4.376796 5.845505 4.630184 7.095088 5.922132 6.297588 2.787420 1.105046 3.240948 5.629892 7.976956 7.133672 7.356009 5.934176 6.961121 5.290207 5.716398 7.287031 6.563434 1.801370 1.804162 0.000000 4.169365 3.241035 3.029579 2.513735 1.765627 1.044040 5.500515 4.056830 5.814043 6.350606 6.348186 2.395266 3.982583 2.067459 2.208601 6.919467 5.557116 5.557327 6.122893 7.374605 6.511325 6.511332 7.371874 6.117067 4.341484 4.532144 4.532895 0.000000 6.633640 3.063354 5.798890 4.219319 4.548929 2.137620 8.246874 6.800189 8.517064 9.174527 8.894075 4.826888 5.304875 2.889585 1.106355 9.613748 8.298744 8.084624 8.981335 10.199715 9.261460 8.981312 9.945319 8.480370 5.065847 5.828103 6.124693 2.864707 0.000000 6.628351 2.669209 5.974510 4.080987 4.669288 2.120990 8.397247 6.922453 8.743569 9.056153 9.257509 4.821222 5.076222 2.675796 1.103440 9.845325 8.363361 8.518250 8.691114 10.121853 9.085442 9.292204 10.303467 9.047129 4.749834 5.881807 5.650903 2.994413 1.783238 0.000000 6.548878 3.892326 5.197291 4.487067 4.106052 2.099012 7.727852 6.358659 7.781891 8.557673 8.638869 4.744665 5.797912 3.337151 1.102094 8.867527 7.358587 7.426956 8.186801 9.551702 8.796207 8.879068 9.624222 8.330964 5.770266 6.469022 6.389028 2.400070 1.797317 1.799542 0.000000 C9H16N4OS 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,15,13,8,14,12,7,6,3,5,4,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,11.2,12.2,14.1/rA:31SO1N2NN2NCC3CCCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;;s1s3s7;s7;s7;s7;s1s4s5;s4;s2s4s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1869247 0.2697950 0.2319511 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= 8001 NPrTT= 39702 LenC2= 7148 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1043.54206486795 -1042.81315413112 0.728910736828 -1043.51143425155 -0.698280120434 -1043.84148525727 -0.330051005718 -1043.84268320164 -0.001197944364 -1043.92491778657 -0.082234584933 -1043.92723029093 -0.002312504363 -1043.92825765615 -0.001027365219 -1043.92840933446 -0.000151678312 -1043.92841628642 -0.000006951955 -1043.92825104044 0.000165245978 -1043.92824915213 0.000001888310 -1043.92825154595 -0.000002393820 -1043.92825153423 0.000000011716 -1043.92825159731 -0.000000063075 -1043.92825160707 -0.000000009761 -1043.92825160761 -0.000000000543 -1043.92825160768 -0.000000000065 -1043.92825160771 -0.000000000034 -1043.92825160771 -0.000000000001 -1043.92825161 20 1.039795456106e+03 -4.726489645611e+03 1.504706823357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243313. IVT= 129888 IEndB= 129888 NGot= 2818572288 MDV= 2653812816 LenX= 2653812816 LenY= 2653776275 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= 18145 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 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= 8.20D-15 1.04D-09 XBig12= 3.71D+02 1.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 2.64D+02 3.28D+00. 93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 7.76D-01 9.43D-02. 93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 2.72D-04 1.90D-03. 58 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 4.46D-08 2.16D-05. 9 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 3.45D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 5.70D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.267 1.897 147.405 -0.442 0.408 91.914 364.534 11.177 322.079 -0.431 0.751 143.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.500S 2017-04-14T04:29:59.000+02:00 -88.13557 -18.73490 -14.06754 -14.04498 -14.03873 -14.01502 -10.02897 -10.01698 -9.97625 -9.94577 -9.93677 -9.92306 -9.89860 -9.89858 -9.88944 -7.73667 -5.75820 -5.75461 -5.74799 -0.97190 -0.95598 -0.88680 -0.83955 -0.78559 -0.74466 -0.72725 -0.66859 -0.63683 -0.63048 -0.62336 -0.58165 -0.57577 -0.52191 -0.51655 -0.46112 -0.45396 -0.43751 -0.42236 -0.40793 -0.40782 -0.39310 -0.39273 -0.38844 -0.38074 -0.37793 -0.35552 -0.35238 -0.34522 -0.34415 -0.34060 -0.32857 -0.32251 -0.30745 -0.30193 -0.28792 -0.26597 -0.26319 -0.23185 -0.22152 -0.21202 -0.20929 -0.07054 -0.04321 -0.02416 0.01223 0.01586 0.06680 0.08024 0.09855 0.10245 0.10573 0.10972 0.11117 0.11242 0.11993 0.13570 0.15176 0.15676 0.15743 0.16531 0.16548 0.16775 0.17000 0.17786 0.18841 0.19111 0.19895 0.20741 0.20833 0.21055 0.22145 0.23039 0.24261 0.24623 0.24707 0.27031 0.27500 0.27693 0.27938 0.29421 0.29783 0.30932 0.31499 0.32183 0.34408 0.35151 0.35310 0.36515 0.37828 0.37896 0.38787 0.38893 0.40874 0.41775 0.42010 0.44063 0.45356 0.47372 0.48915 0.49970 0.50475 0.52505 0.52821 0.55774 0.56847 0.58655 0.59364 0.59663 0.61407 0.63169 0.66149 0.67766 0.68131 0.70758 0.73285 0.78365 0.79134 0.81344 0.84294 0.86738 0.88115 0.88319 0.89711 0.93796 0.94519 0.95548 0.96928 1.00434 1.04342 1.05233 1.06030 1.07393 1.07654 1.08276 1.09896 1.12958 1.13185 1.13785 1.13885 1.15021 1.16764 1.19535 1.25010 1.28827 1.29586 1.33845 1.38905 1.40335 1.43565 1.56793 1.68329 5.09669 5.10910 5.25206 7.45091 22.38923 22.40189 22.44580 22.53695 22.55527 22.58622 22.61546 22.63679 22.69085 31.44324 31.48412 31.50230 31.56855 41.55664 191.71522 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 H H H H H H H H H H H H H H H H 0.210191 -0.298736 -0.030435 -0.174051 -0.219865 -0.383370 0.211112 -0.157950 -0.685649 -0.678380 -0.678492 -0.040321 -0.634785 0.272938 -0.598222 0.202937 0.229738 0.229546 0.230465 0.219563 0.214476 0.214467 0.219584 0.230457 0.291753 0.240480 0.240735 0.410014 0.239945 0.253163 0.218691 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 S O N N N N C C C C C C C C C 0.210191 -0.298736 -0.030435 -0.174051 -0.219865 0.026645 0.211112 -0.157950 -0.023428 -0.013876 -0.013984 -0.040321 0.138184 0.272938 0.113578 0.00000 1.41748654e+00 -2.77363579e-01 -3.28710914e-03 2.20267269e+02 1.89689848e+00 1.47405169e+02 -4.41915680e-01 4.08382422e-01 9.19138396e+01 -44.7516 -8.2665 -3.9458 0.0018 0.0022 0.0028 5.1094 15.8278 51.2510 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 -44.7495 15.3437 51.2350 71.9766 102.6194 103.4570 153.0606 175.1932 179.7487 186.2178 201.5327 236.1680 253.4126 254.2419 258.8012 284.0285 311.2706 327.9523 351.0093 380.0044 393.1970 432.6426 445.5629 509.8944 576.4385 580.1598 607.1816 610.9621 677.6967 704.0046 732.7720 811.3509 857.3091 877.3347 924.3353 930.5373 950.6886 962.1471 1021.0180 1023.1179 1035.5385 1053.3106 1087.6619 1122.9294 1128.1925 1161.7983 1192.7938 1206.2223 1219.0913 1223.9974 1250.5522 1272.8457 1374.8132 1376.8936 1400.6074 1404.2003 1432.5162 1451.3582 1460.4503 1461.2234 1461.2986 1469.7474 1472.7351 1473.2851 1477.7689 1489.3494 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