Gaussian 09 GINC-KIMIK2030 CBGUSER 000114821 EM64L-G09RevD.01 22-Aug-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 258.18969999999985 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31991.inp" -scrdir="/scratch/" chk=000114821.chk nprocshared=4 mem=7GB #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 000114821 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 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 0 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 (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 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 2 3 6 9 7 17 8 29 12 19 12 13 28 10 11 14 20 15 21 16 14 15 22 23 17 24 18 25 26 27 1.4582 1.4579 1.7229 1.7459 1.3897 1.3576 1.3719 0.9722 1.4382 1.0283 1.3164 1.4106 1.0122 1.395 1.3949 1.3948 1.0864 1.3948 1.0855 1.3852 1.3947 1.3949 1.0871 1.0867 1.3699 1.0799 1.468 1.0945 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 6 7 8 1 1 12 4 5 5 13 1 1 10 9 9 14 9 9 15 6 6 7 8 8 14 10 10 13 11 11 13 12 12 17 4 4 16 17 17 17 25 25 26 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 9 6 9 9 17 29 12 19 19 12 13 28 28 10 11 11 14 20 20 15 21 21 7 16 16 14 15 15 13 22 22 13 23 23 17 24 24 16 18 18 25 26 27 26 27 27 118.7985 108.0803 107.7407 109.5464 108.6728 102.8173 109.2696 101.851 118.0715 116.8907 116.0842 103.6674 122.4734 117.174 120.3321 119.994 120.0123 119.9937 120.0031 121.2844 118.7109 119.9933 121.7288 118.2453 121.6884 123.425 114.8866 120.014 119.9829 120.0031 120.0014 119.3178 120.6807 120.0054 118.5521 121.4411 102.503 129.9792 127.5178 109.6734 116.5586 133.768 111.1652 110.5838 110.5942 108.0268 108.0322 108.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 17 7 7 29 29 1 1 19 19 4 4 5 5 28 28 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 6 6 7 7 8 8 15 15 8 8 14 14 12 12 24 24 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 7 17 17 8 8 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 12 19 12 19 12 19 10 11 10 11 10 11 12 16 18 13 28 7 16 7 16 6 16 14 15 14 15 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 17 24 17 24 10 22 10 22 11 23 11 23 4 18 4 18 25 26 27 25 26 27 165.8061 19.7912 -63.3767 150.6084 52.04 -93.9749 -24.0222 155.9834 -153.9636 26.042 89.9917 -90.0027 -0.0057 0.0022 -179.9806 117.2429 -64.4011 37.4982 -142.505 -176.2173 3.7795 -179.9954 0.0075 178.7269 -1.2195 0.4215 -179.525 -179.9893 -0.4573 0.0052 179.5371 179.9903 -2.1247 -0.0042 177.8809 -0.0037 179.898 -179.5477 0.3541 0.0017 179.5892 -177.9563 1.6312 179.9967 0.0336 -0.0062 -179.9693 -179.9451 0.1545 0.0013 -179.8991 179.9461 0.3709 -0.0003 -179.5755 0.0021 179.9808 179.9665 -0.0548 179.8839 -60.1238 59.8779 -0.0937 119.8986 -120.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 8047 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.27D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00875 0.01099 0.01127 0.01199 0.01408 0.01618 0.01757 0.01852 0.01995 0.02074 0.02139 0.02155 0.02157 0.02158 0.02163 0.02166 0.02194 0.02389 0.02500 0.03374 0.03597 0.07510 0.07553 0.09306 0.10806 0.11171 0.13294 0.13786 0.14168 0.15553 0.15980 0.15993 0.16002 0.16004 0.16011 0.16023 0.16094 0.17166 0.18851 0.21936 0.22248 0.22564 0.23478 0.23786 0.24309 0.24744 0.24870 0.25065 0.25473 0.26519 0.27603 0.28648 0.34302 0.34315 0.34339 0.35162 0.35202 0.35252 0.35353 0.35997 0.36180 0.37915 0.40587 0.42359 0.42754 0.42876 0.44322 0.45612 0.46171 0.46448 0.46500 0.46737 0.47062 0.47344 0.49762 0.52085 0.53139 0.59865 0.65166 0.91528 RFO step: Lambda=-1.01849539D-06. 1 2 3 0.00145080 0.00000149 0.00000000 0.00000999 0.00000988 0.00000988 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 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 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 3.07749 3.06648 3.65833 3.51465 2.76627 2.65448 2.76298 1.88006 2.64212 1.95069 2.58126 2.66900 1.94212 2.65918 2.65661 2.65480 2.06817 2.65861 2.06704 2.73467 2.69505 2.68728 2.07123 2.06346 2.61141 2.05414 2.82353 2.08149 2.08790 2.08754 2.12630 1.76258 1.90286 1.91571 1.91666 1.80953 1.90505 1.81163 2.06161 1.82105 2.02240 1.81304 2.01143 1.89049 2.03193 2.04954 2.07846 2.15492 2.06097 2.10033 2.12170 2.06183 2.10672 2.11457 2.08872 2.23259 1.96119 2.06329 2.11936 2.09900 2.09492 2.08885 2.09937 2.09463 2.10140 2.08699 1.84172 2.21890 2.22256 1.90338 2.03209 2.34758 1.92424 1.93820 1.93561 1.89356 1.89329 1.87743 -2.69647 -0.42158 -0.43039 1.84450 1.61634 -2.39195 -0.15362 2.96363 -2.52421 0.59304 1.71290 -1.45304 0.02542 -0.02659 3.12993 1.97204 -2.00030 -0.93325 2.25096 -3.11215 0.07207 -3.12073 -0.01549 2.81820 -0.38284 0.57574 -2.62530 3.11225 -0.00910 -0.00384 -3.12519 -3.11584 0.03808 -0.00014 -3.12941 0.01181 -3.14003 3.13290 -0.01894 -0.00391 3.11848 3.12530 -0.03549 3.10167 -0.04370 0.00012 3.13793 3.06680 -0.06448 -0.01606 3.13583 -3.06895 0.09168 0.01199 -3.11056 0.01640 3.13925 -3.12141 0.00145 3.12175 -1.06212 1.02445 -0.00006 2.09925 -2.09736 0.00011 -0.00004 0.00005 0.00036 0.00002 0.00013 0.00034 0.00002 0.00018 0.00010 0.00010 -0.00007 -0.00006 -0.00010 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00012 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 0.00002 0.00010 0.00000 -0.00021 -0.00014 0.00003 0.00002 0.00003 -0.00001 0.00008 0.00006 -0.00003 0.00004 0.00002 -0.00012 0.00010 -0.00005 0.00004 0.00002 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00006 -0.00009 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 -0.00013 -0.00171 0.00065 0.00028 0.00015 0.00066 0.00008 -0.00014 -0.00006 0.00024 -0.00020 -0.00009 -0.00006 -0.00008 -0.00006 -0.00002 -0.00003 0.00000 0.00004 0.00014 -0.00003 -0.00003 -0.00004 -0.00019 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00014 -0.00013 0.00002 0.00020 -0.00006 -0.00023 -0.00004 -0.00041 0.00103 0.00045 0.00014 -0.00010 -0.00037 -0.00048 0.00021 -0.00001 -0.00020 0.00020 -0.00011 -0.00002 0.00013 -0.00008 -0.00014 0.00022 0.00026 -0.00027 -0.00001 -0.00017 0.00013 0.00005 -0.00002 0.00017 -0.00015 -0.00003 0.00033 -0.00029 0.00010 -0.00010 0.00000 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00154 0.00011 -0.00135 0.00030 -0.00145 0.00020 0.00007 0.00017 -0.00009 0.00002 -0.00016 -0.00006 -0.00028 0.00028 0.00022 0.00208 0.00162 0.00295 0.00328 0.00093 0.00126 0.00049 0.00019 0.00070 0.00078 0.00155 0.00164 0.00011 -0.00004 0.00001 -0.00014 -0.00005 -0.00001 0.00006 0.00009 -0.00016 -0.00033 -0.00001 -0.00019 0.00002 0.00015 -0.00002 0.00011 -0.00033 -0.00019 -0.00003 0.00011 0.00032 0.00050 0.00023 0.00041 -0.00025 -0.00038 -0.00017 -0.00030 -0.00016 -0.00008 -0.00029 -0.00022 -0.00008 -0.00004 -0.00009 -0.00015 -0.00012 -0.00017 0.00006 -0.00004 0.00165 0.00073 -0.00015 0.00022 0.00054 0.00000 0.00033 0.00021 0.00011 -0.00002 -0.00001 -0.00014 -0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00025 0.00007 0.00001 0.00000 0.00002 0.00015 0.00001 -0.00012 0.00000 0.00000 -0.00002 0.00016 0.00036 0.00000 0.00008 -0.00006 -0.00064 -0.00047 0.00030 -0.00073 -0.00019 -0.00022 0.00047 0.00029 0.00042 0.00037 0.00009 -0.00030 0.00022 -0.00014 0.00016 -0.00002 -0.00011 0.00023 -0.00012 -0.00010 0.00035 -0.00024 -0.00001 0.00004 -0.00003 0.00004 0.00010 -0.00014 0.00001 0.00009 -0.00010 0.00003 -0.00019 0.00017 0.00020 -0.00035 0.00015 -0.00008 0.00004 -0.00004 0.00001 0.00003 0.00005 0.00146 0.00041 0.00192 0.00087 0.00154 0.00049 0.00095 0.00134 0.00079 0.00118 0.00107 0.00146 0.00036 -0.00044 -0.00023 0.00024 0.00140 -0.00369 -0.00378 -0.00249 -0.00258 -0.00025 -0.00016 0.00116 0.00127 -0.00012 0.00000 -0.00011 0.00029 -0.00051 -0.00011 -0.00002 -0.00038 0.00039 0.00004 0.00030 0.00024 -0.00010 -0.00016 -0.00007 -0.00022 0.00029 0.00014 -0.00002 0.00001 -0.00011 -0.00008 0.00012 0.00017 0.00000 0.00006 -0.00024 -0.00009 -0.00012 0.00003 0.00034 0.00007 0.00031 0.00004 -0.00150 -0.00151 -0.00145 -0.00122 -0.00123 -0.00117 0.00011 -0.00016 -0.00006 0.00138 0.00013 0.00037 0.00119 0.00008 0.00019 0.00015 0.00035 -0.00022 -0.00010 -0.00020 -0.00014 -0.00003 -0.00003 0.00000 -0.00001 -0.00021 0.00022 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00013 -0.00003 -0.00004 -0.00005 0.00030 0.00023 0.00002 0.00028 -0.00013 -0.00087 -0.00051 -0.00010 0.00035 0.00032 0.00000 0.00037 -0.00008 -0.00005 0.00058 0.00008 -0.00049 0.00042 -0.00025 0.00014 0.00011 -0.00019 0.00009 0.00010 0.00016 0.00008 -0.00025 -0.00018 0.00017 0.00002 0.00002 0.00027 -0.00029 -0.00002 0.00042 -0.00040 0.00012 -0.00029 0.00017 0.00026 -0.00034 0.00009 -0.00007 0.00003 -0.00010 0.00004 0.00006 0.00004 -0.00006 0.00050 0.00059 0.00116 0.00011 0.00067 0.00102 0.00151 0.00070 0.00120 0.00090 0.00140 0.00007 -0.00016 -0.00001 0.00232 0.00302 -0.00075 -0.00051 -0.00156 -0.00132 0.00023 0.00003 0.00186 0.00206 0.00144 0.00164 0.00000 0.00026 -0.00050 -0.00025 -0.00007 -0.00039 0.00045 0.00013 0.00014 -0.00009 -0.00011 -0.00035 -0.00005 -0.00007 0.00028 0.00025 -0.00035 -0.00019 -0.00014 0.00003 0.00044 0.00067 0.00024 0.00047 -0.00049 -0.00047 -0.00029 -0.00027 0.00018 -0.00001 0.00002 -0.00018 -0.00157 -0.00155 -0.00154 -0.00138 -0.00135 -0.00134 3.07760 3.06632 3.65827 3.51603 2.76639 2.65486 2.76417 1.88013 2.64232 1.95084 2.58161 2.66878 1.94202 2.65898 2.65647 2.65476 2.06813 2.65861 2.06703 2.73446 2.69526 2.68726 2.07120 2.06344 2.61137 2.05415 2.82340 2.08146 2.08786 2.08749 2.12659 1.76280 1.90288 1.91599 1.91653 1.80865 1.90454 1.81153 2.06196 1.82137 2.02240 1.81342 2.01135 1.89043 2.03251 2.04962 2.07796 2.15534 2.06072 2.10046 2.12181 2.06164 2.10681 2.11467 2.08889 2.23267 1.96095 2.06310 2.11954 2.09902 2.09494 2.08912 2.09908 2.09461 2.10182 2.08660 1.84184 2.21861 2.22273 1.90363 2.03175 2.34767 1.92417 1.93823 1.93551 1.89360 1.89335 1.87747 -2.69653 -0.42107 -0.42981 1.84565 1.61645 -2.39128 -0.15260 2.96515 -2.52351 0.59424 1.71380 -1.45164 0.02549 -0.02675 3.12992 1.97437 -1.99727 -0.93400 2.25045 -3.11371 0.07075 -3.12050 -0.01546 2.82005 -0.38078 0.57717 -2.62367 3.11225 -0.00885 -0.00434 -3.12544 -3.11590 0.03769 0.00031 -3.12928 0.01195 -3.14012 3.13279 -0.01928 -0.00396 3.11841 3.12557 -0.03524 3.10131 -0.04389 -0.00002 3.13796 3.06724 -0.06381 -0.01583 3.13630 -3.06944 0.09121 0.01170 -3.11084 0.01658 3.13924 -3.12139 0.00127 3.12017 -1.06367 1.02291 -0.00144 2.09790 -2.09871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000062 0.005564 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184822e-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 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 2 3 6 9 7 17 8 29 12 19 12 13 28 10 11 14 20 15 21 16 14 15 22 23 17 24 18 25 26 27 1.6285 1.6227 1.9359 1.8599 1.4638 1.4047 1.4621 0.9949 1.3982 1.0323 1.3659 1.4124 1.0277 1.4072 1.4058 1.4049 1.0944 1.4069 1.0938 1.4471 1.4262 1.422 1.096 1.0919 1.3819 1.087 1.4941 1.1015 1.1049 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 2 2 2 3 3 6 7 8 1 1 12 4 5 5 13 1 1 10 9 9 14 9 9 15 6 6 7 8 8 14 10 10 13 11 11 13 12 12 17 4 4 16 17 17 17 25 25 26 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 9 6 9 9 17 29 12 19 19 12 13 28 28 10 11 11 14 20 20 15 21 21 7 16 16 14 15 15 13 22 22 13 23 23 17 24 24 16 18 18 25 26 27 26 27 27 121.828 100.9882 109.0257 109.7622 109.8164 103.6783 109.1512 103.7989 118.1215 104.3386 115.8752 103.8798 115.2466 108.317 116.4213 117.4299 119.0867 123.4676 118.085 120.3398 121.5647 118.1343 120.7061 121.1557 119.6751 127.9182 112.3681 118.2176 121.4306 120.2637 120.0303 119.6821 120.2849 120.0137 120.4013 119.5759 105.5228 127.1335 127.3433 109.0554 116.4305 134.5066 110.2509 111.0505 110.9023 108.4929 108.4776 107.5687 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 6 6 17 7 7 29 29 1 1 19 19 4 4 5 5 28 28 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 6 6 7 7 8 8 15 15 8 8 14 14 12 12 24 24 4 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 7 17 17 8 8 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 12 19 12 19 12 19 10 11 10 11 10 11 12 16 18 13 28 7 16 7 16 6 16 14 15 14 15 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 17 24 17 24 10 22 10 22 11 23 11 23 4 18 4 18 25 26 27 25 26 -154.4964 -24.1547 -24.6598 105.6819 92.6096 -137.0487 -8.8016 169.8036 -144.6266 33.9787 98.1419 -83.2529 1.4565 -1.5235 179.3316 112.9898 -114.6085 -53.4713 128.9707 -178.3128 4.1292 -178.8047 -0.8877 161.4709 -21.9351 32.9872 -150.4188 178.3189 -0.5215 -0.22 -179.0604 -178.5242 2.1818 -0.0082 -179.3022 0.6765 -179.9104 179.502 -1.0849 -0.2242 178.6757 179.0664 -2.0336 177.7124 -2.504 0.0067 179.7903 175.7149 -3.6947 -0.9204 179.6701 -175.8381 5.2528 0.687 -178.222 0.9395 179.8658 -178.8435 0.0828 178.863 -60.8549 58.6965 -0.0037 120.2784 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.18969999999985 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22757 0.97510 1.00618 1.15034 0.40606 1.79857 1.80001 1.80013 0.20860 0.20800 0.20727 0.73521 0.74907 0.75498 0.46168 0.38428 0.25777 1.13255 0.85904 0.95781 1.01852 1.21383 1.02971 1.16151 0.45163 0.32266 0.41875 1.13258 0.85899 0.96302 1.02071 1.22397 1.22594 0.94457 0.42735 0.44599 0.25842 1.13249 0.85905 0.97237 0.89541 1.21821 1.02554 1.15698 0.41456 0.23102 0.27491 1.13244 0.85928 0.96263 0.92477 1.37743 0.94203 1.09683 0.51872 0.17020 0.37190 1.15924 0.83095 0.81081 0.85928 1.09585 0.98547 1.00910 0.40579 0.24320 0.27427 1.16013 0.82976 0.92651 0.81203 0.96948 0.73800 1.09623 0.27887 0.02035 0.19587 1.15904 0.83129 0.81721 0.71943 1.07714 1.03565 0.98264 0.27898 0.29428 0.22083 1.17417 0.81390 0.73927 0.53917 0.86087 0.89301 0.93572 0.09377 0.08283 0.09053 1.17436 0.81403 0.75374 0.52586 0.85987 0.87127 0.89418 0.03690 0.15022 0.14564 1.17438 0.81397 0.75858 0.52615 0.88000 0.83321 0.90809 0.05784 0.01037 0.19240 1.17430 0.81409 0.78406 0.20612 0.85640 0.85424 0.89969 0.20657 -0.08574 -0.01418 1.17441 0.81402 0.77446 0.28004 0.81682 0.83816 0.92614 -0.02266 0.00542 -0.13788 1.17425 0.81414 0.74366 0.52700 0.89660 0.86955 0.89781 0.20253 0.13690 0.14597 1.17426 0.81410 0.74530 0.54290 0.87295 0.89183 0.89653 0.12133 0.22200 0.14045 1.17417 0.81420 0.74277 0.51124 0.86794 0.88890 0.95311 0.26092 0.09209 0.23308 1.17443 0.81402 0.78778 0.25940 0.82061 0.95740 0.76983 0.16652 -0.09685 -0.02748 1.17410 0.81436 0.72629 0.69944 0.94454 0.87936 0.95129 0.21411 0.13955 0.22386 0.48247 0.17808 0.51423 0.21171 0.50987 0.18009 0.51772 0.25030 0.51330 0.21053 0.51036 0.21361 0.50971 0.24707 0.50866 0.23861 0.50799 0.23331 0.50012 0.19953 0.49824 0.14094 -2.6705 -8.9248 7.4867 11.9513 -95.6709 -115.3885 -110.3913 0.0277 0.4154 0.3501 11.4793 -8.2383 -3.2411 0.0277 0.4154 0.3501 -53.3521 -184.0594 22.4953 -27.2293 -78.4421 79.5600 -13.2267 -18.1400 16.9473 15.3873 -3433.0834 -2501.4260 -565.6764 57.8987 -219.3440 18.6688 -30.3381 26.8363 40.6907 -796.9663 -671.9018 -527.9665 -77.0783 1.3158 -18.9305 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 0 258.18969999999985 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628537 0.000000 1.622711 2.841237 0.000000 4.618878 6.027411 4.379828 0.000000 6.848481 7.738547 7.307864 8.120496 0.000000 1.935904 2.757120 2.916376 3.570971 7.608022 0.000000 3.291327 4.739244 3.345509 1.463845 7.077374 2.389903 0.000000 6.050915 6.737273 6.793091 7.867843 1.462108 6.779052 6.667534 0.000000 1.859872 2.843594 2.852820 5.077697 5.027695 2.984910 3.635862 4.191396 0.000000 2.801882 3.060267 4.043841 6.311534 4.868436 3.815764 4.852331 3.724306 1.407178 0.000000 2.824459 4.129548 3.209121 4.654740 4.221864 3.675711 3.356496 3.749348 1.405817 2.477565 0.000000 2.872996 4.009451 3.211234 2.228893 7.919268 1.398150 1.365944 7.298279 3.768110 4.836282 3.987568 0.000000 4.640634 5.382276 5.410126 6.777932 2.427779 5.455798 5.488992 1.412376 2.781108 2.452129 2.450100 6.031384 0.000000 4.112071 4.455123 5.189663 7.068258 3.718241 5.004844 5.659360 2.435881 2.411458 1.404857 2.844602 5.877418 1.426158 0.000000 4.129558 5.247320 4.574448 5.642661 2.821158 4.899361 4.447812 2.472190 2.412644 2.846007 1.406875 5.203461 1.422049 2.469891 0.000000 4.112147 5.044759 4.213517 2.269426 9.280335 2.556516 2.337618 8.700409 5.201727 6.245118 5.392874 1.447125 7.459628 7.307578 6.596078 0.000000 4.980172 6.148928 4.804749 1.404691 9.346015 3.617484 2.337767 8.962356 5.819467 6.982235 5.678293 2.252594 7.808001 7.898934 6.776966 1.381898 0.000000 6.433607 7.574715 6.111318 2.464559 10.563995 5.083143 3.728933 10.280040 7.285777 8.466062 7.051405 3.739550 9.180160 9.348075 8.092609 2.652711 1.494148 0.000000 2.408960 2.626416 3.415667 4.291958 8.483607 1.032262 3.293901 7.564305 3.719621 4.339125 4.597016 2.068840 6.241039 5.610222 5.811616 2.747214 4.028569 5.397819 0.000000 2.903986 2.552480 4.314290 6.853179 5.849794 3.881946 5.394807 4.618850 2.175722 1.094427 3.458929 5.105685 3.455548 2.186562 3.939975 6.426683 7.338193 8.831971 4.147824 0.000000 2.949504 4.480484 2.843267 3.869596 4.885766 3.630166 2.734224 4.649415 2.177892 3.461200 1.093829 3.584862 3.449900 3.938159 2.183595 4.878262 4.975776 6.271413 4.604618 4.349090 0.000000 4.969603 5.028236 6.139000 8.074198 4.070451 5.817446 6.660326 2.664346 3.409529 2.167929 3.940642 6.787614 2.193588 1.096047 3.463450 8.192785 8.851709 10.307373 6.310133 2.520638 5.034201 0.000000 4.997899 6.235091 5.203444 5.776271 2.473607 5.667672 4.781899 2.711353 3.411024 3.937682 2.174037 5.747751 2.178849 3.455245 1.091936 7.061104 7.035126 8.236488 6.634942 5.031642 2.525589 4.360703 0.000000 4.566360 5.189293 4.754056 3.324652 10.176767 2.972257 3.378863 9.503719 5.858005 6.786385 6.238256 2.274849 8.237340 7.934878 7.472707 1.087002 2.216655 3.095205 2.764743 6.804511 5.802787 8.751509 8.015409 0.000000 6.847548 7.808570 6.584463 3.391547 11.456505 5.399600 4.478627 11.081412 7.885011 9.008090 7.811180 4.177689 9.937605 9.979408 8.916714 2.844505 2.141270 1.101478 5.510296 9.257136 7.085941 10.899741 9.145515 2.879796 0.000000 7.082724 8.268763 6.877469 2.777340 10.587674 5.642147 4.105380 10.354588 7.720630 8.853782 7.383427 4.297203 9.357714 9.616550 8.285798 3.352187 2.153866 1.104867 6.024541 9.280700 6.635476 10.556585 8.346747 3.844390 1.790534 0.000000 6.748251 7.971881 6.162244 2.759721 10.761988 5.651969 4.101068 10.596311 7.611473 8.880802 7.261522 4.293341 9.495592 9.751400 8.308254 3.349744 2.151871 1.104680 6.025132 9.302867 6.368673 10.758830 8.364457 3.841439 1.790209 1.782660 0.000000 6.571221 7.053397 7.376742 8.786388 2.034320 7.419206 7.533327 1.027724 4.742363 4.024471 4.509703 8.066151 2.083938 2.637790 3.328718 9.486913 9.835741 11.187585 8.128339 4.762806 5.470485 2.469484 3.644956 10.237335 11.955328 11.294068 11.518025 0.000000 7.324809 8.278594 7.824658 8.113364 0.994883 7.857847 7.167276 1.954853 5.518130 5.402878 4.648900 8.068921 2.971163 4.265457 3.259107 9.374754 9.356126 10.509700 8.756020 6.390147 5.239027 4.599534 2.779919 10.293948 11.424073 10.429684 10.742602 2.600096 0.000000 0.6105699 0.1938020 0.1588811 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 7673 LenP2D= 24376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1248.80701063625 -1248.73064960099 0.076361035258 -1249.18516974957 -0.454520148578 -1249.24571817531 -0.060548425736 -1249.36459405269 -0.118875877383 -1249.38020276730 -0.015608714612 -1249.38218700386 -0.001984236560 -1249.38264895334 -0.000461949475 -1249.38271518959 -0.000066236255 -1249.38271680460 -0.000001615007 -1249.38283354213 -0.000116737533 -1249.38283393543 -0.000000393303 -1249.38283409004 -0.000000154609 -1249.38283482874 -0.000000738698 -1249.38283485803 -0.000000029290 -1249.38283486177 -0.000000003744 -1249.38283486203 -0.000000000255 -1249.38283486217 -0.000000000137 -1249.38283486212 0.000000000042 -1249.38283486213 -0.000000000002 -1249.38283486 20 1.246820189607e+03 -5.928629892234e+03 1.936440250767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05064452e+00 -3.51126833e+00 2.94547525e+00 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015175906 -0.085945081 0.028251254 -0.026246425 0.135574779 0.097551601 0.042009186 0.013398082 -0.153568905 0.001358759 -0.032814023 -0.026530488 -0.011905113 -0.013055711 -0.029861419 0.035721498 -0.042685963 0.017017315 -0.008615055 0.027171379 -0.041654278 0.024914766 0.048503592 0.034827604 -0.028186486 -0.026461268 0.001696985 -0.003821393 0.001669700 0.011482635 -0.002457219 -0.005543530 -0.011244802 -0.010690604 0.081977346 0.030100888 -0.028202550 -0.032174475 -0.005883798 -0.000335926 0.012117176 0.014634742 0.011488037 -0.003153168 -0.016800796 0.010233138 -0.024275331 0.023095559 0.010059381 -0.021968471 0.022836789 0.002784061 -0.009256421 0.004279083 -0.000190488 0.002395558 -0.005276411 0.001959159 0.006243025 0.002085748 0.006331595 0.002766316 -0.002528297 -0.004288321 0.000705735 0.004680997 -0.003827328 -0.003293784 -0.001499678 -0.000034024 0.001033813 0.003277503 0.000681393 -0.000028988 0.004388391 -0.003613713 -0.005717977 -0.002736033 0.004993416 -0.003624367 -0.003761609 -0.009417567 0.004034276 0.003056473 0.004473727 -0.027592219 -0.001917051 0.153568905 0.032434153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.47497064154 -1249.47547278405 -0.000502142505 -1249.47537661932 0.000096164729 -1249.47548351534 -0.000106896017 -1249.47548574981 -0.000002234473 -1249.47548753500 -0.000001785186 -1249.47549637879 -0.000008843797 -1249.47549633450 0.000000044291 -1249.47549637679 -0.000000042284 -1249.47549662695 -0.000000250160 -1249.47549668867 -0.000000061729 -1249.47549669220 -0.000000003523 -1249.47549669259 -0.000000000393 -1249.47549669264 -0.000000000045 -1249.47549669265 -0.000000000018 -1249.47549669264 0.000000000012 -1249.47549669 16 1.244616537844e+03 -5.747628029891e+03 1.847887910632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.302458 -18.845491 -18.825656 -18.771511 -18.769404 -14.081237 -14.046451 -14.042903 -9.984788 -9.983903 -9.974664 -9.955916 -9.936903 -9.932465 -9.931122 -9.925170 -9.923464 -9.921351 -7.893476 -5.913356 -5.911652 -5.910638 -1.037956 -1.007600 -0.978881 -0.885575 -0.865322 -0.834595 -0.788266 -0.775321 -0.738770 -0.704533 -0.702919 -0.667743 -0.633929 -0.583962 -0.566592 -0.556601 -0.527209 -0.507191 -0.503401 -0.483162 -0.473980 -0.444415 -0.436538 -0.430055 -0.421135 -0.416137 -0.409149 -0.401166 -0.392203 -0.390970 -0.375568 -0.372830 -0.368502 -0.354634 -0.334557 -0.330057 -0.309677 -0.291270 -0.275727 -0.273881 -0.258625 -0.252857 -0.250226 -0.245237 -0.242198 -0.236074 -0.211693 -0.203898 -0.110199 -0.072648 -0.058983 -0.051182 -0.027999 -0.011379 -0.000832 0.008063 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5.084417 5.141659 7.385924 22.255931 22.307452 22.477863 22.517941 22.553147 22.603649 22.608887 22.678235 22.692529 22.756997 31.454456 31.456629 31.521767 41.406872 41.423133 41.447085 41.479040 191.628985 121.098176 29.116106 29.119226 29.118584 29.118785 22.048097 22.047724 22.046438 15.956434 15.955237 15.956331 15.953158 15.954835 15.954552 15.955023 15.953881 15.954772 15.955802 18.407322 17.469287 17.476337 17.476494 2.391730 2.456587 2.576257 2.854578 2.055803 1.931040 1.817548 2.159912 1.866725 1.819018 1.823191 1.557983 2.423404 1.479069 1.811154 1.789966 1.804370 1.321265 1.742597 1.432493 1.824270 2.141710 1.559173 1.621150 1.283630 1.330814 1.889751 1.329002 2.237252 1.597228 1.266165 1.326940 1.690922 1.247919 2.257556 1.425267 1.743892 1.615258 2.326968 2.094626 1.952460 2.170323 1.701608 1.901664 2.151248 1.690544 1.926757 1.796886 2.990408 2.341350 1.420225 2.139417 2.609663 2.530521 2.549484 2.765486 2.932221 2.038717 1.591375 1.667713 1.571661 1.757948 1.223045 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57.410013 57.406644 57.388753 57.393915 57.389544 57.397337 57.383855 80.067903 80.068199 80.068684 105.852728 105.855572 105.852518 105.844201 495.401314 1.244616537844D+03 PT3737.800S 2017-08-22T07:02:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O N N N C C C C C C C C C C H H H H H H H H H H H 1.128254 -0.566004 -0.501539 -0.180544 -0.356219 -0.673966 -0.027216 -0.416497 -0.223245 -0.226070 -0.154985 0.304457 0.531065 -0.408426 -0.421661 -0.538412 0.374353 -0.766923 0.339457 0.274056 0.310044 0.231984 0.276165 0.276036 0.243216 0.252736 0.258702 0.300355 0.360826 0.00000 -14.08124 -14.04645 -14.04290 -9.98479 -9.98390 -9.97466 -9.95592 -9.93690 -9.93247 -9.93112 -9.92517 -9.92346 -9.92135 -7.89348 -5.91336 -5.91165 -5.91064 -1.03796 -1.00760 -0.97888 -0.88558 -0.86532 -0.83460 -0.78827 -0.77532 -0.73877 -0.70453 -0.70292 -0.66774 -0.63393 -0.58396 -0.56659 -0.55660 -0.52721 -0.50719 -0.50340 -0.48316 -0.47398 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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 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 -88.30246 -18.84549 -18.82566 -18.77151 -18.76940 -14.08124 -14.04645 -14.04290 -9.98479 -9.98390 -9.97466 -9.95592 -9.93690 -9.93247 -9.93112 -9.92517 -9.92346 -9.92135 -7.89348 -5.91336 -5.91165 -5.91064 -1.03796 -1.00760 -0.97888 -0.88558 -0.86532 -0.83460 -0.78827 -0.77532 -0.73877 -0.70453 -0.70292 -0.66774 -0.63393 -0.58396 -0.56659 -0.55660 -0.52721 -0.50719 -0.50340 -0.48316 -0.47398 -0.44442 -0.43654 -0.43006 -0.42113 -0.41614 -0.40915 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-0.03405 0.08452 0.12670 1.17439 0.81406 0.75621 0.54172 0.89666 0.88453 0.83105 -0.04453 0.20252 0.17545 1.17440 0.81402 0.76011 0.53900 0.94134 0.84111 0.82506 0.03908 0.05888 0.16109 1.17439 0.81419 0.78526 0.24813 0.88607 0.83638 0.84431 0.03079 0.00565 0.12637 1.17445 0.81406 0.77505 0.32352 0.83863 0.86198 0.85962 -0.07209 -0.02141 -0.00303 1.17432 0.81416 0.74590 0.54854 0.91840 0.86138 0.85317 0.15811 0.13081 0.18498 1.17433 0.81413 0.74906 0.54088 0.89031 0.88573 0.85452 0.04429 0.22494 0.18718 1.17426 0.81422 0.74539 0.52304 0.88487 0.89432 0.88360 0.16103 0.15516 0.26204 1.17453 0.81405 0.78727 0.29836 0.79502 0.90094 0.80528 -0.08802 0.00756 0.11647 1.17415 0.81438 0.72508 0.71535 0.88912 0.91451 0.94623 0.16716 0.18582 0.22313 0.48691 0.18762 0.50643 0.20524 0.50415 0.20103 0.51261 0.24992 0.50983 0.22169 0.50841 0.22296 0.50655 0.25202 0.50418 0.24344 0.50382 0.23993 0.49645 0.19998 0.48223 0.14346 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 S O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.938175 -0.542634 -0.492958 -0.213457 -0.402141 -0.569518 -0.070886 -0.370475 -0.079277 -0.232069 -0.154088 0.248470 0.449229 -0.389766 -0.365376 -0.497939 0.388538 -0.754954 0.325462 0.288335 0.294818 0.237462 0.268481 0.268624 0.241432 0.252382 0.256245 0.303574 0.374312 0.00000 -6.28515895e-01 -1.45486002e+00 1.25587119e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5975 -3.6979 3.1921 5.1396 -63.2553 -115.2260 -115.8568 -7.4003 2.8148 4.3051 34.8574 -17.1133 -17.7441 -7.4003 2.8148 4.3051 1.5078 -39.4285 -51.6624 -10.9108 -60.2763 48.8720 25.4849 12.0398 -22.6495 -9.8836 -4683.3380 -1944.0281 -541.0325 294.2217 -341.2730 439.9653 -109.2446 -237.3147 -55.0028 -984.2776 -1144.0029 -412.0738 24.7066 -54.5516 136.3178 0 -1249.4754967 2.817E-9 1.177E-4 25.9156195,-12.723319,-13.1923004,-5.5019449,2.0927458,3.200736 C01 [X(C10H11N3O4S1)] -0.6285159 -1.45486 1.2558712 @ 0.000435222 0.000127335 -0.000145158 -0.000024902 0.000094083 0.000058395 -0.000056661 0.000009591 0.000013710 -0.000098470 -0.000159037 -0.000172053 -0.000072907 -0.000216970 -0.000231615 -0.000144707 0.000058771 -0.000002671 0.000018684 -0.000080488 0.000033845 0.000145297 0.000390663 0.000173939 -0.000561194 -0.000186515 0.000035503 0.000116612 0.000008947 -0.000005757 0.000135547 0.000031982 0.000040178 0.000214425 -0.000007737 -0.000023635 -0.000088303 -0.000136590 -0.000009404 0.000061500 0.000074702 0.000036034 0.000041663 0.000022896 -0.000004332 -0.000097821 -0.000055937 0.000004505 0.000125586 0.000120585 0.000098826 -0.000043382 -0.000017925 -0.000024507 0.000044733 0.000020432 0.000104043 -0.000015510 -0.000010064 -0.000012254 -0.000016457 0.000001945 -0.000006535 -0.000010589 -0.000035197 -0.000011319 -0.000033386 0.000003791 0.000018300 -0.000023092 0.000018387 0.000005806 -0.000011170 0.000007292 -0.000015266 0.000005557 0.000022562 0.000009042 -0.000021550 -0.000002556 0.000015469 0.000006724 -0.000084419 0.000017675 -0.000031448 -0.000020530 -0.000000762 258.18969999999985 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000114821 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.18969999999985 0 1 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-357.inp" -scrdir="/scratch/" chk=000114821-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 000114821 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 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 0 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 (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| 0.000554 0.000122 0.088602 0.031455 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.368417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.6480864800 210 488 210 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 258.18969999999985 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628537 0.000000 1.622711 2.841237 0.000000 4.618878 6.027411 4.379828 0.000000 6.848481 7.738547 7.307863 8.120496 0.000000 1.935904 2.757120 2.916376 3.570971 7.608022 0.000000 3.291327 4.739244 3.345510 1.463845 7.077374 2.389903 0.000000 6.050915 6.737273 6.793091 7.867843 1.462108 6.779051 6.667534 0.000000 1.859872 2.843594 2.852820 5.077698 5.027695 2.984910 3.635863 4.191395 0.000000 2.801882 3.060267 4.043841 6.311534 4.868435 3.815764 4.852331 3.724305 1.407178 0.000000 2.824460 4.129548 3.209121 4.654740 4.221864 3.675711 3.356496 3.749347 1.405818 2.477565 0.000000 2.872995 4.009450 3.211234 2.228894 7.919268 1.398150 1.365945 7.298279 3.768110 4.836281 3.987568 0.000000 4.640634 5.382276 5.410126 6.777931 2.427779 5.455798 5.488992 1.412376 2.781108 2.452129 2.450100 6.031383 0.000000 4.112072 4.455123 5.189663 7.068259 3.718241 5.004844 5.659361 2.435881 2.411459 1.404858 2.844603 5.877418 1.426159 0.000000 4.129558 5.247320 4.574448 5.642661 2.821158 4.899360 4.447812 2.472190 2.412644 2.846008 1.406874 5.203461 1.422049 2.469892 0.000000 4.112146 5.044759 4.213517 2.269426 9.280334 2.556515 2.337617 8.700408 5.201727 6.245118 5.392874 1.447125 7.459627 7.307578 6.596078 0.000000 4.980171 6.148927 4.804748 1.404691 9.346014 3.617483 2.337766 8.962355 5.819466 6.982234 5.678292 2.252594 7.808000 7.898934 6.776965 1.381897 0.000000 6.433607 7.574715 6.111319 2.464559 10.563996 5.083143 3.728933 10.280040 7.285778 8.466063 7.051405 3.739551 9.180160 9.348076 8.092609 2.652711 1.494149 0.000000 2.408959 2.626415 3.415667 4.291958 8.483607 1.032263 3.293901 7.564305 3.719621 4.339125 4.597016 2.068840 6.241039 5.610222 5.811616 2.747214 4.028568 5.397820 0.000000 2.903987 2.552481 4.314291 6.853180 5.849793 3.881947 5.394808 4.618850 2.175722 1.094427 3.458930 5.105685 3.455548 2.186562 3.939975 6.426683 7.338193 8.831972 4.147824 0.000000 2.949504 4.480483 2.843266 3.869596 4.885766 3.630166 2.734224 4.649416 2.177893 3.461200 1.093829 3.584862 3.449901 3.938160 2.183595 4.878262 4.975776 6.271413 4.604618 4.349091 0.000000 4.969604 5.028236 6.139000 8.074199 4.070451 5.817446 6.660327 2.664346 3.409529 2.167929 3.940642 6.787614 2.193588 1.096047 3.463451 8.192785 8.851709 10.307374 6.310133 2.520637 5.034202 0.000000 4.997900 6.235091 5.203444 5.776271 2.473606 5.667672 4.781899 2.711353 3.411025 3.937682 2.174037 5.747752 2.178849 3.455245 1.091936 7.061104 7.035126 8.236489 6.634943 5.031642 2.525589 4.360704 0.000000 4.566359 5.189293 4.754057 3.324652 10.176766 2.972257 3.378863 9.503718 5.858005 6.786385 6.238256 2.274849 8.237339 7.934878 7.472707 1.087002 2.216655 3.095205 2.764743 6.804512 5.802787 8.751509 8.015409 0.000000 6.847548 7.808570 6.584464 3.391547 11.456505 5.399600 4.478627 11.081411 7.885011 9.008089 7.811180 4.177690 9.937605 9.979409 8.916714 2.844506 2.141271 1.101477 5.510296 9.257137 7.085941 10.899742 9.145516 2.879796 0.000000 7.082724 8.268763 6.877469 2.777340 10.587674 5.642147 4.105379 10.354588 7.720630 8.853782 7.383427 4.297204 9.357714 9.616550 8.285797 3.352187 2.153866 1.104867 6.024541 9.280700 6.635476 10.556585 8.346748 3.844389 1.790533 0.000000 6.748251 7.971881 6.162244 2.759720 10.761987 5.651968 4.101067 10.596311 7.611473 8.880802 7.261522 4.293341 9.495591 9.751400 8.308253 3.349744 2.151870 1.104680 6.025131 9.302867 6.368672 10.758830 8.364458 3.841438 1.790209 1.782660 0.000000 6.571221 7.053397 7.376741 8.786388 2.034319 7.419206 7.533327 1.027724 4.742363 4.024471 4.509703 8.066151 2.083938 2.637790 3.328719 9.486912 9.835740 11.187585 8.128340 4.762806 5.470485 2.469484 3.644956 10.237335 11.955328 11.294068 11.518024 0.000000 7.324809 8.278594 7.824657 8.113364 0.994883 7.857847 7.167275 1.954853 5.518129 5.402877 4.648899 8.068920 2.971162 4.265457 3.259106 9.374753 9.356125 10.509700 8.756020 6.390147 5.239027 4.599534 2.779918 10.293948 11.424072 10.429684 10.742601 2.600095 0.000000 C10H11N3O4S 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 0 258.18969999999985 AuxInfo=1/0/N:18,14,15,10,11,16,17,13,9,12,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29SO1O1OONN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s5;s1;s9;s9;s6s7;s8;s10s13;s11s13;s12;s4s16;s17;s6;s10;s11;s14;s15;s16;s18;s18;s18;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6105699 0.1938020 0.1588811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 7673 LenP2D= 24376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1248.87660794053 -1248.48746615735 0.389141783180 -1248.90063983750 -0.413173680156 -1247.92384600326 0.976793834246 -1249.24700410984 -1.323158106587 -1249.35919682586 -0.112192716017 -1249.46445403739 -0.105257211526 -1249.47176959498 -0.007315557593 -1249.47506925490 -0.003299659924 -1249.47546436066 -0.000395105758 -1249.47551450551 -0.000050144852 -1249.47553418316 -0.000019677643 -1249.47553621794 -0.000002034787 -1249.47553153028 0.000004687666 -1249.47553131980 0.000000210482 -1249.47553169416 -0.000000374362 -1249.47553182680 -0.000000132638 -1249.47553192498 -0.000000098185 -1249.47553193029 -0.000000005314 -1249.47553193084 -0.000000000544 -1249.47553193095 -0.000000000112 -1249.47553193094 0.000000000015 -1249.47553193093 0.000000000005 -1249.47553193 23 1.244616381132e+03 -5.747627820707e+03 1.847887821164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138769. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 5.27D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 2.65D+02 2.77D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 1.46D+00 1.98D-01. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 8.94D-04 2.63D-03. 76 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 2.33D-07 4.27D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 2.19D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 2.75D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.866 -2.082 183.637 -11.810 -16.142 109.145 421.392 -9.729 432.642 -42.813 -69.941 259.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.700S 2017-08-22T07:09:37.000+02:00 -88.30246 -18.84549 -18.82566 -18.77151 -18.76940 -14.08124 -14.04644 -14.04292 -9.98478 -9.98390 -9.97466 -9.95593 -9.93691 -9.93248 -9.93113 -9.92516 -9.92346 -9.92135 -7.89348 -5.91336 -5.91165 -5.91064 -1.03795 -1.00760 -0.97888 -0.88557 -0.86532 -0.83460 -0.78827 -0.77532 -0.73877 -0.70453 -0.70292 -0.66774 -0.63393 -0.58397 -0.56659 -0.55660 -0.52721 -0.50720 -0.50340 -0.48316 -0.47398 -0.44442 -0.43654 -0.43006 -0.42113 -0.41614 -0.40915 -0.40117 -0.39220 -0.39097 -0.37557 -0.37283 -0.36850 -0.35464 -0.33455 -0.33006 -0.30968 -0.29127 -0.27573 -0.27388 -0.25862 -0.25286 -0.25023 -0.24524 -0.24220 -0.23607 -0.21170 -0.20390 -0.11020 -0.07265 -0.05898 -0.05118 -0.02800 -0.01138 -0.00083 0.00805 0.01896 0.03045 0.04223 0.06726 0.06871 0.08626 0.09000 0.09825 0.10705 0.12774 0.13966 0.14107 0.14656 0.15920 0.15978 0.16710 0.18080 0.19523 0.20231 0.21948 0.23051 0.23342 0.23530 0.25727 0.26189 0.28709 0.29096 0.29745 0.30176 0.31975 0.32029 0.32481 0.32851 0.34354 0.35237 0.36148 0.36365 0.37711 0.37976 0.38162 0.38754 0.39567 0.40204 0.40697 0.42037 0.42259 0.42738 0.43751 0.44569 0.46249 0.46402 0.48185 0.49958 0.50803 0.51495 0.53208 0.55948 0.56634 0.58416 0.59970 0.60390 0.61054 0.62373 0.62764 0.64307 0.64912 0.65406 0.67206 0.68509 0.70099 0.71510 0.72504 0.74869 0.75647 0.77966 0.78974 0.80278 0.81796 0.82188 0.84149 0.84697 0.86206 0.87307 0.87724 0.89946 0.90795 0.92044 0.94208 0.97321 1.00070 1.02060 1.02792 1.03361 1.04724 1.05701 1.07285 1.11520 1.18053 1.19922 1.21412 1.28649 1.31186 1.32796 1.38996 1.41229 1.45571 1.46283 1.56536 1.59244 1.70250 5.06388 5.08440 5.14165 7.38593 22.25593 22.30746 22.47787 22.51794 22.55314 22.60365 22.60888 22.67824 22.69252 22.75699 31.45445 31.45663 31.52176 41.40686 41.42313 41.44709 41.47904 191.62898 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 S O O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.938136 -0.542635 -0.492908 -0.213460 -0.402141 -0.569464 -0.070893 -0.370492 -0.079430 -0.232120 -0.153932 0.248395 0.449356 -0.389704 -0.365511 -0.497912 0.388558 -0.754980 0.325487 0.288352 0.294795 0.237438 0.268497 0.268586 0.241446 0.252390 0.256247 0.303586 0.374311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N N N C C C C C C C C C C 0.938136 -0.542635 -0.492908 -0.213460 -0.027829 -0.243977 -0.070893 -0.066906 -0.079430 0.056232 0.140863 0.248395 0.449356 -0.152267 -0.097013 -0.229326 0.388558 -0.004897 0.00000 2.59454165e-01 -1.24999177e+00 -1.56822925e+00 2.57866472e+02 -2.08164853e+00 1.83637325e+02 -1.18103883e+01 -1.61421301e+01 1.09145269e+02 -4.6843 -0.0007 0.0006 0.0011 2.5864 8.6225 17.8692 27.0545 39.7838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6970 27.0297 39.7604 61.7437 80.1258 92.3291 109.7661 119.3464 153.3763 178.4504 195.8034 214.7475 227.7428 236.2667 286.6776 315.1191 334.9294 361.3771 376.7469 395.5916 409.2166 424.0938 438.1267 481.7022 520.6833 570.4685 578.7829 612.2568 618.1062 656.0623 673.0770 710.1940 727.1262 743.4925 807.2707 813.9328 816.1515 829.6998 836.8805 860.2872 925.3613 950.3831 953.9170 967.9229 974.2029 987.1910 997.1339 1002.7593 1049.0642 1050.7944 1124.7683 1141.7513 1181.0738 1190.8186 1255.8344 1257.3109 1296.9008 1331.6249 1363.9620 1403.6161 1409.5017 1419.4122 1440.7650 1452.4163 1455.5118 1469.6150 1476.6464 1588.8203 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