Gaussian 09 GINC-KIMIK2073 CBGUSER 000234481 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17638.inp" -scrdir="/scratch/" chk=000234481.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234481 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 14 15 15 15 16 16 16 17 17 17 12 17 13 15 13 8 9 11 10 11 8 14 12 14 10 13 18 19 12 20 21 16 22 23 24 25 26 27 28 29 1.7383 1.7998 1.3642 1.4696 1.2064 1.3985 1.4627 1.4354 1.4042 1.3361 1.372 1.3549 1.3503 1.3829 1.4485 1.5234 1.1203 1.1266 1.4135 1.0878 1.1026 1.5119 1.1062 1.1045 1.0977 1.1007 1.0978 1.0988 1.0989 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 9 10 8 12 4 4 6 4 4 4 13 13 18 5 5 8 4 4 5 1 1 7 2 2 3 6 6 7 2 2 2 16 16 22 15 15 15 24 24 25 1 1 1 27 27 28 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 9 11 11 11 14 14 6 10 10 13 18 19 18 19 19 8 12 12 5 20 20 7 10 10 3 9 9 7 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 104.4937 118.2431 125.5365 106.5204 127.9425 106.2711 113.6005 119.0 130.1439 105.4553 124.3984 111.0583 110.6031 109.7987 108.6399 110.6038 106.0134 109.8192 134.1068 116.0739 111.9311 121.0545 126.9924 120.5258 119.2119 120.2623 124.0866 107.7201 128.173 126.6644 117.3751 115.9605 109.9173 100.27 108.2714 113.5431 112.9674 111.0216 111.3289 111.4665 111.8143 107.16 107.4966 107.3296 111.955 111.9407 107.9672 107.0918 108.9166 108.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 15 15 13 13 13 9 9 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 14 14 8 8 14 14 12 12 4 4 6 6 4 4 18 18 19 19 5 5 8 8 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 17 17 17 13 13 15 15 15 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 8 8 14 14 12 12 14 14 10 10 10 10 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 7 10 27 28 29 3 9 16 22 23 6 10 6 10 13 18 19 13 18 19 5 20 5 20 8 12 4 20 4 10 7 21 1 10 6 21 5 12 5 12 2 3 2 3 2 3 1 7 1 7 24 25 26 24 25 26 24 25 26 0.0167 -179.9461 60.2021 -60.0637 -179.9179 1.0992 -177.3789 76.2759 -163.8947 -47.552 -0.2619 179.1826 -179.987 -0.5425 134.3932 -104.9003 11.7512 -45.9411 74.7655 -168.583 0.502 -177.9076 -179.2143 2.3761 -0.1334 -179.9992 -0.2232 178.071 179.5982 0.247 -0.1758 179.8614 -179.9281 0.0343 0.0417 -179.9951 0.4353 -179.672 179.9207 -0.1866 -142.4227 39.1806 95.7187 -82.678 -20.2474 161.3559 -0.1448 179.8923 179.9958 0.033 171.2722 -69.1314 51.0113 59.8817 179.4782 -60.3791 -67.6813 51.9152 172.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 8515 NPrTT= 43170 LenC2= 7210 LenP2D= 23227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.81D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00099 0.00372 0.00554 0.00709 0.01127 0.01189 0.01689 0.01703 0.01743 0.01973 0.02100 0.02132 0.02341 0.03993 0.04294 0.04963 0.05104 0.05166 0.05340 0.05586 0.05650 0.05851 0.06542 0.09856 0.10021 0.10425 0.11718 0.12726 0.13776 0.14035 0.15574 0.15983 0.16002 0.16004 0.16014 0.16040 0.16186 0.20145 0.20797 0.22903 0.23196 0.24099 0.24369 0.24762 0.24986 0.25005 0.25070 0.25191 0.25394 0.26521 0.28183 0.29962 0.30900 0.31321 0.31546 0.31988 0.33026 0.33201 0.33454 0.33601 0.33813 0.33850 0.33939 0.34014 0.34131 0.34544 0.35156 0.36517 0.37479 0.38979 0.42291 0.42591 0.45865 0.46938 0.49349 0.51436 0.52346 0.54259 0.56101 1.01037 RFO step: Lambda=-3.89027754D-08. 1 2 3 0.00220847 0.00000181 0.00000000 0.00000085 0.00000006 0.00000006 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 A49 A50 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 3.41507 3.55733 2.62117 2.83869 2.35916 2.64260 2.75640 2.65691 2.65974 2.53999 2.56819 2.57916 2.57955 2.59123 2.70202 2.89921 2.08972 2.08663 2.68397 2.05454 2.06622 2.89127 2.08065 2.08598 2.08935 2.08413 2.08537 2.07584 2.07579 2.08062 1.74459 2.03722 2.17491 1.85320 2.25472 1.81995 1.95405 2.07932 2.22898 1.84144 2.21275 1.96835 1.93970 1.87964 1.89077 1.90931 1.87367 1.93038 2.33541 2.01740 1.97974 2.12776 2.17553 2.09813 2.10275 2.08230 2.18279 1.89495 2.20531 2.22053 2.03637 2.02628 1.93225 1.80174 1.88897 1.96041 1.94837 1.92564 1.91011 1.93794 1.93774 1.88499 1.88682 1.90478 1.91612 1.91567 1.83591 1.91484 1.93997 1.93993 0.00124 -3.14108 1.05668 -1.04943 -3.13783 0.02005 -3.10497 1.49029 -2.69150 -0.65033 0.02197 -3.12557 3.13720 -0.01035 2.03292 -2.12311 -0.07543 -1.07600 1.05115 3.09883 0.01198 -3.11146 3.12558 0.00213 0.00092 -3.13789 -0.00794 3.11492 3.13808 0.00365 -0.00267 3.13865 -3.14039 0.00193 0.00003 -3.14129 0.00612 -3.13769 -3.14135 -0.00198 -2.98317 0.17526 1.14547 -1.97928 -0.89185 2.26659 -0.00319 3.13767 3.14128 -0.00104 3.05504 -1.14883 0.97359 1.05106 3.13036 -1.03040 -1.12248 0.95683 3.07925 -0.00002 0.00001 -0.00005 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00006 -0.00018 0.00001 -0.00006 -0.00001 -0.00009 -0.00004 -0.00007 0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00003 0.00021 0.00001 -0.00005 0.00008 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00022 -0.00002 -0.00021 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00001 0.00014 -0.00016 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00009 -0.00003 -0.00006 0.00009 0.00005 -0.00013 0.00000 0.00000 0.00000 -0.00019 0.00008 -0.00001 0.00008 0.00007 -0.00003 0.00011 0.00001 0.00003 -0.00011 0.00005 -0.00009 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00006 -0.00001 -0.00012 -0.00008 -0.00010 0.00018 -0.00002 0.00062 0.00066 0.00066 0.00024 0.00013 0.00008 -0.00003 -0.00146 -0.00162 -0.00155 -0.00126 -0.00142 -0.00136 0.00003 -0.00007 -0.00013 -0.00023 -0.00001 -0.00002 -0.00001 0.00009 -0.00016 -0.00002 0.00012 -0.00008 0.00006 0.00000 -0.00011 0.00009 0.00003 0.00004 -0.00008 -0.00007 0.00067 0.00046 0.00074 0.00053 0.00087 0.00066 0.00004 0.00009 0.00002 0.00008 0.00053 0.00047 0.00038 0.00051 0.00045 0.00036 0.00044 0.00038 0.00029 0.00005 0.00007 0.00001 0.00007 0.00008 0.00002 -0.00005 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 0.00001 -0.00008 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00007 0.00001 -0.00013 0.00012 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00006 -0.00005 -0.00002 0.00004 0.00005 0.00004 0.00021 -0.00025 -0.00009 -0.00007 -0.00007 -0.00022 -0.00006 0.00039 0.00040 0.00043 0.00021 0.00032 -0.00001 0.00011 -0.00138 -0.00142 -0.00125 -0.00112 -0.00116 -0.00099 -0.00005 -0.00009 -0.00027 -0.00031 0.00011 0.00000 -0.00004 0.00001 0.00029 0.00015 -0.00018 -0.00014 -0.00021 0.00025 -0.00001 -0.00005 -0.00014 -0.00005 -0.00003 0.00006 -0.00034 -0.00018 -0.00029 -0.00013 -0.00037 -0.00020 0.00031 -0.00015 0.00019 -0.00027 0.00027 0.00023 0.00025 0.00025 0.00021 0.00024 0.00026 0.00022 0.00024 -0.00014 0.00013 -0.00017 0.00007 0.00002 0.00001 -0.00014 -0.00007 -0.00005 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00023 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00028 0.00000 -0.00029 -0.00005 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00022 -0.00015 -0.00015 0.00009 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00006 0.00000 -0.00006 0.00009 0.00007 -0.00016 0.00000 0.00000 0.00000 -0.00025 0.00011 0.00003 0.00009 0.00005 -0.00003 0.00006 -0.00005 0.00005 -0.00009 0.00008 -0.00005 -0.00010 -0.00009 0.00000 0.00004 0.00007 0.00006 0.00015 -0.00026 -0.00021 -0.00014 -0.00017 -0.00004 -0.00008 0.00102 0.00106 0.00109 0.00045 0.00045 0.00007 0.00008 -0.00284 -0.00304 -0.00281 -0.00239 -0.00259 -0.00235 -0.00002 -0.00016 -0.00040 -0.00054 0.00010 -0.00003 -0.00005 0.00009 0.00013 0.00013 -0.00006 -0.00022 -0.00015 0.00025 -0.00013 0.00003 -0.00011 -0.00001 -0.00011 -0.00001 0.00033 0.00028 0.00045 0.00040 0.00050 0.00046 0.00035 -0.00006 0.00022 -0.00019 0.00080 0.00070 0.00064 0.00076 0.00066 0.00060 0.00070 0.00060 0.00053 3.41493 3.55745 2.62099 2.83877 2.35918 2.64261 2.75626 2.65684 2.65969 2.54003 2.56817 2.57918 2.57958 2.59119 2.70201 2.89944 2.08970 2.08658 2.68404 2.05455 2.06622 2.89122 2.08064 2.08598 2.08935 2.08417 2.08538 2.07584 2.07579 2.08063 1.74458 2.03720 2.17519 1.85320 2.25444 1.81990 1.95402 2.07938 2.22896 1.84142 2.21280 1.96836 1.93969 1.87986 1.89062 1.90916 1.87377 1.93042 2.33537 2.01739 1.97977 2.12777 2.17549 2.09820 2.10275 2.08224 2.18289 1.89502 2.20515 2.22054 2.03637 2.02628 1.93200 1.80185 1.88899 1.96050 1.94842 1.92561 1.91017 1.93790 1.93778 1.88490 1.88690 1.90472 1.91602 1.91558 1.83591 1.91489 1.94004 1.94000 0.00139 -3.14134 1.05648 -1.04957 -3.13800 0.02001 -3.10505 1.49131 -2.69044 -0.64923 0.02242 -3.12512 3.13727 -0.01027 2.03008 -2.12615 -0.07824 -1.07839 1.04856 3.09648 0.01196 -3.11162 3.12517 0.00159 0.00102 -3.13792 -0.00799 3.11502 3.13821 0.00377 -0.00274 3.13843 -3.14055 0.00218 -0.00009 -3.14126 0.00601 -3.13770 -3.14146 -0.00199 -2.98285 0.17554 1.14592 -1.97888 -0.89134 2.26704 -0.00285 3.13761 3.14150 -0.00123 3.05585 -1.14813 0.97423 1.05182 3.13103 -1.02980 -1.12178 0.95743 3.07978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.007969 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.859919e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 14 15 15 15 16 16 16 17 17 17 12 17 13 15 13 8 9 11 10 11 8 14 12 14 10 13 18 19 12 20 21 16 22 23 24 25 26 27 28 29 1.8072 1.8825 1.3871 1.5022 1.2484 1.3984 1.4586 1.406 1.4075 1.3441 1.359 1.3648 1.365 1.3712 1.4298 1.5342 1.1058 1.1042 1.4203 1.0872 1.0934 1.53 1.101 1.1039 1.1056 1.1029 1.1035 1.0985 1.0985 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 9 10 8 12 4 4 6 4 4 4 13 13 18 5 5 8 4 4 5 1 1 7 2 2 3 6 6 7 2 2 2 16 16 22 15 15 15 24 24 25 1 1 1 27 27 28 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 9 11 11 11 14 14 6 10 10 13 18 19 18 19 19 8 12 12 5 20 20 7 10 10 3 9 9 7 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 99.9575 116.724 124.6132 106.1803 129.1862 104.2756 111.9591 119.1365 127.7109 105.5069 126.7812 112.7783 111.1367 107.6954 108.3333 109.3955 107.3535 110.6024 133.809 115.5884 113.4305 121.9118 124.6487 120.2143 120.4786 119.3071 125.0649 108.5725 126.355 127.2273 116.6754 116.0974 110.71 103.2319 108.2298 112.3234 111.6334 110.3311 109.4412 111.0359 111.0241 108.0018 108.107 109.1357 109.7855 109.7598 105.1896 109.7124 111.1522 111.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 15 15 13 13 13 9 9 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 14 14 8 8 14 14 12 12 4 4 6 6 4 4 18 18 19 19 5 5 8 8 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 12 12 17 17 17 13 13 15 15 15 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 8 8 14 14 12 12 14 14 10 10 10 10 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 7 10 27 28 29 3 9 16 22 23 6 10 6 10 13 18 19 13 18 19 5 20 5 20 8 12 4 20 4 10 7 21 1 10 6 21 5 12 5 12 2 3 2 3 2 3 1 7 1 7 24 25 26 24 25 26 24 25 0.0713 -179.9708 60.5436 -60.128 -179.7843 1.1489 -177.9017 85.3874 -154.2117 -37.2609 1.259 -179.0821 179.7483 -0.5927 116.4777 -121.6452 -4.3221 -61.6504 60.2266 177.5498 0.6863 -178.2737 179.0823 0.1223 0.0529 -179.788 -0.4549 178.472 179.7985 0.2089 -0.1532 179.8314 -179.9313 0.1103 0.0018 -179.9828 0.3507 -179.7766 -179.9862 -0.1135 -170.9233 10.0416 65.6306 -113.4046 -51.0991 129.8658 -0.1829 179.7753 179.9822 -0.0596 175.0411 -65.8233 55.7826 60.2211 179.3567 -59.0373 -64.3134 54.8221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.288838 0.000000 7.324131 2.271796 0.000000 4.981468 3.526390 2.926641 0.000000 3.278848 5.534536 4.195178 2.297429 0.000000 4.586407 4.884804 5.167918 2.512406 3.647697 0.000000 2.688746 7.064307 6.850533 4.106988 3.763153 2.446584 0.000000 4.042731 4.523993 4.227954 1.398502 2.334310 1.371984 2.733932 0.000000 6.415390 2.333845 2.459229 1.462664 3.708925 3.136362 5.236220 2.544213 0.000000 2.723539 5.635458 4.832449 2.265732 1.404173 2.495164 2.396855 1.448479 3.691896 0.000000 4.563488 4.362010 2.951461 1.435371 1.336143 3.622519 4.526680 2.271060 2.604126 2.192788 0.000000 1.738274 6.833755 6.197623 3.580062 2.594669 2.848156 1.350310 2.428108 4.929014 1.413457 3.592914 0.000000 7.260936 1.364184 1.206388 2.461996 4.309918 4.378971 6.353623 3.680843 1.523403 4.609367 3.071079 5.915847 0.000000 3.969715 6.185006 6.370331 3.642639 4.111169 1.354855 1.382932 2.281747 4.463161 2.733117 4.480818 2.355100 5.666215 0.000000 9.409190 1.469564 2.751715 4.805010 6.585253 6.256604 8.342219 5.844024 3.728545 6.836330 5.405200 8.049186 2.432689 7.515997 0.000000 10.314092 2.441176 3.159351 5.540053 7.273006 7.260893 9.383705 6.744253 4.370536 7.696135 5.990201 9.000146 3.093882 8.576590 1.511921 0.000000 1.799842 9.577097 8.880492 6.370977 4.980159 5.323753 2.932396 5.205459 7.725104 4.140550 6.198353 2.797686 8.680062 4.301395 10.743544 11.748541 0.000000 6.919702 2.892236 2.944671 2.132513 4.173435 3.736128 5.798891 3.183682 1.120275 4.249339 3.043307 5.480092 2.160258 5.031117 4.217322 4.508785 8.243206 0.000000 6.705282 2.383669 3.318335 2.127173 4.403292 2.731372 5.091320 2.667737 1.126586 4.043852 3.491819 5.076236 2.190402 4.078648 3.846170 4.674783 7.811142 1.794585 0.000000 5.446486 4.288840 2.435092 2.203325 2.172060 4.614702 5.610684 3.300866 2.904666 3.255298 1.087838 4.634675 2.928309 5.547438 5.130057 5.500581 7.148991 3.182641 3.955309 0.000000 4.801237 6.758722 7.225810 4.584352 5.213316 2.103588 2.112615 3.288570 5.203565 3.834757 5.534922 3.327250 6.417738 1.102579 8.082602 9.184260 4.779626 5.736378 4.624556 6.585991 0.000000 9.957191 1.990747 3.761074 5.430803 7.324246 6.496954 8.653104 6.304330 4.303919 7.402284 6.204797 8.517533 3.238780 7.716753 1.106242 2.201327 11.169378 4.828216 4.135154 6.058493 8.149613 0.000000 9.110772 2.097002 2.573966 4.847874 6.327793 6.402438 8.272110 5.863109 4.051853 6.678753 5.234393 7.877316 2.627056 7.584923 1.104537 2.192985 10.482458 4.700705 4.293853 4.913263 8.220857 1.822197 0.000000 11.259079 3.400642 4.052863 6.573727 8.224890 8.269324 10.369200 7.763593 5.442085 8.683889 6.962695 9.979305 4.113902 9.567780 2.167545 1.097734 12.699207 5.606421 5.709292 6.422338 10.156151 2.563261 2.603050 0.000000 9.947432 2.789961 2.649050 5.271728 6.783977 7.283290 9.273929 6.581060 4.250898 7.384295 5.485555 8.746784 2.934139 8.590686 2.171512 1.100696 11.479240 4.298112 4.807663 4.839119 9.302528 3.115924 2.510144 1.769048 0.000000 10.635616 2.652289 3.721931 5.710156 7.619586 7.285580 9.532634 6.884570 4.386966 7.949024 6.311341 9.237279 3.399250 8.629754 2.173649 1.097838 12.023094 4.311945 4.581080 5.887899 9.170174 2.573602 3.106905 1.770568 1.771062 0.000000 2.434243 9.774177 9.213641 6.520018 5.350136 5.239077 2.861266 5.290473 7.805468 4.386405 6.490843 3.027540 8.908071 4.129702 11.027196 11.994553 1.098781 8.219861 7.822204 7.479954 4.469636 11.423804 10.871327 12.985999 11.750521 12.172216 0.000000 2.434112 9.491883 8.968577 6.521378 5.349363 5.238381 2.858936 5.289263 7.810829 4.385672 6.490473 3.026166 8.710094 4.128005 10.617151 11.727728 1.098860 8.440875 7.780118 7.472707 4.467567 10.954002 10.330945 12.644748 11.545493 12.029844 1.767635 0.000000 2.379389 10.507726 9.666430 7.266629 5.657059 6.388073 4.021932 6.177252 8.660995 5.004847 6.940625 3.749192 9.558611 5.395540 11.633508 12.615076 1.097164 9.163043 8.814766 7.821348 5.868494 12.099142 11.316542 13.550144 12.292775 12.928897 1.786825 1.786735 0.000000 1.3145099 0.1705087 0.1567434 -14.00778 -14.00660 -10.05363 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-92.6658 -70.5406 -250.7979 -60.0015 -1485.4108 -1254.9262 -224.6812 -29.8391 -90.2215 -10.8402 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 0 240.19759999999985 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.567240 0.000000 7.118056 2.339260 0.000000 5.052910 3.672176 2.866424 0.000000 3.355287 5.744992 4.208635 2.299189 0.000000 4.670483 4.924834 4.659467 2.475366 3.645518 0.000000 2.758994 7.178453 6.355093 4.085426 3.774563 2.451006 0.000000 4.103015 4.669192 3.917189 1.398404 2.332754 1.359026 2.707847 0.000000 6.476268 2.373451 2.486571 1.458622 3.711980 3.060904 5.185918 2.529900 0.000000 2.808362 5.807282 4.586445 2.251476 1.407475 2.493679 2.403869 1.429846 3.668107 0.000000 4.639744 4.535625 3.134356 1.405974 1.344105 3.571384 4.504926 2.242334 2.587641 2.172690 0.000000 1.807176 7.004049 5.841368 3.570931 2.601137 2.863488 1.365039 2.411622 4.904249 1.420296 3.581545 0.000000 7.300742 1.387062 1.248414 2.492819 4.408440 4.129647 6.168963 3.589192 1.534195 4.571181 3.220841 5.827101 0.000000 4.033633 6.249820 5.815122 3.612648 4.109388 1.364831 1.371221 2.257639 4.399909 2.728205 4.439296 2.359297 5.420472 0.000000 9.660058 1.502172 2.798243 4.943814 6.811916 6.223070 8.385049 5.944897 3.784683 6.983134 5.616865 8.175255 2.460576 7.495231 0.000000 10.381239 2.494583 3.369456 5.609278 7.282475 7.288767 9.390802 6.805660 4.496732 7.709574 6.009855 9.011552 3.226557 8.597537 1.529993 0.000000 1.882456 9.770903 8.523033 6.396341 5.075638 5.310895 2.899177 5.199840 7.718325 4.197025 6.267412 2.825958 8.605089 4.248711 10.891866 11.775228 0.000000 7.047492 2.663039 3.134717 2.124549 4.147022 3.829522 5.894175 3.265829 1.105831 4.281352 2.945196 5.551056 2.154971 5.142209 4.066631 4.476344 8.351490 0.000000 6.694342 2.565485 3.226859 2.079887 4.355135 2.586387 4.964567 2.591808 1.104196 3.957784 3.432378 4.981269 2.167521 3.944505 4.020300 4.979684 7.704377 1.780592 0.000000 5.508026 4.476866 2.978117 2.185150 2.156461 4.566361 5.587460 3.279009 2.909732 3.229929 1.087218 4.617224 3.215488 5.507657 5.402335 5.524568 7.222620 3.018913 3.934171 0.000000 4.854948 6.770538 6.590341 4.539998 5.201992 2.097182 2.096385 3.254869 5.119042 3.821034 5.479526 3.325917 6.108854 1.093396 7.991388 9.192103 4.697873 5.849679 4.472396 6.532314 0.000000 10.387270 2.055711 3.783110 5.663426 7.669234 6.618637 8.879155 6.546098 4.403924 7.698134 6.494240 8.817852 3.275589 7.871159 1.101034 2.198380 11.502234 4.663679 4.389885 6.367417 8.234344 0.000000 9.343348 2.124256 2.485962 4.974034 6.636934 6.181412 8.168081 5.871930 4.052300 6.802290 5.555387 7.934228 2.583325 7.363505 1.103852 2.191949 10.555357 4.562300 4.318752 5.388041 7.878154 1.809784 0.000000 11.287550 3.446939 4.185020 6.626563 8.226286 8.244573 10.319804 7.788971 5.548596 8.668179 6.987218 9.948326 4.203653 9.527810 2.165500 1.105637 12.673714 5.577074 5.988415 6.475049 10.093512 2.536610 2.554457 0.000000 9.826153 2.808296 2.905805 5.233122 6.642976 7.177083 9.111999 6.503861 4.330063 7.239207 5.390174 8.584318 3.055183 8.458389 2.183710 1.102872 11.325636 4.299106 5.026658 4.771458 9.161297 3.112626 2.517444 1.786743 0.000000 10.782111 2.728556 4.040998 5.845901 7.626742 7.522595 9.719058 7.077624 4.614526 8.043690 6.303116 9.367133 3.622234 8.871249 2.184061 1.103532 12.175328 4.349524 5.049929 5.800756 9.441028 2.552203 3.109005 1.788467 1.797784 0.000000 2.479972 9.852564 8.828840 6.467196 5.370415 5.165686 2.786842 5.214898 7.720491 4.373380 6.477511 3.002588 8.758140 4.029532 11.067061 11.970248 1.098489 8.277756 7.610575 7.469794 4.351915 11.620915 10.826363 12.913380 11.576883 12.283622 0.000000 2.479601 9.607437 8.379145 6.464687 5.367296 5.160572 2.779393 5.210216 7.713290 4.369817 6.473159 2.998325 8.487992 4.022806 10.657756 11.640854 1.098462 8.459942 7.617246 7.459731 4.344131 11.216526 10.250354 12.491717 11.248710 12.103137 1.796468 0.000000 2.417022 10.735074 9.367375 7.309682 5.769323 6.382368 3.991980 6.182607 8.675421 5.069690 7.034996 3.774554 9.527084 5.347313 11.825758 12.657951 1.101019 9.281814 8.725890 7.923908 5.788948 12.476033 11.457936 13.543675 12.152163 13.078098 1.814326 1.814280 0.000000 1.3041305 0.1685250 0.1563817 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= 191 191 191 191 191 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= 8515 NPrTT= 43170 LenC2= 7204 LenP2D= 23175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.85D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1154.44043815343 -1154.37438193369 0.066056219740 -1154.63886384648 -0.264481912785 -1154.63693094050 0.001932905974 -1154.71183714303 -0.074906202524 -1154.72545647417 -0.013619331140 -1154.72619800593 -0.000741531759 -1154.72631395189 -0.000115945959 -1154.72632204336 -0.000008091475 -1154.72638631746 -0.000064274096 -1154.72638496312 0.000001354333 -1154.72638675747 -0.000001794350 -1154.72638675082 0.000000006653 -1154.72638678505 -0.000000034232 -1154.72638678789 -0.000000002832 -1154.72638678799 -0.000000000106 -1154.72638678803 -0.000000000036 -1154.72638678803 0.000000000000 -1154.72638679 18 1.150747827667e+03 -5.238626310555e+03 1.669694092668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49026191e+00 -7.22738042e-01 -2.91260466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002107307 0.042670938 0.006253774 0.003317784 -0.018039410 -0.005036281 -0.003680481 0.065698305 0.021582137 0.004828495 0.005898821 0.001949538 0.007090768 0.006987926 0.003038775 -0.014269994 0.005130182 -0.003089155 -0.003169263 -0.020167920 -0.003600883 0.017179595 0.002636406 0.003510614 0.004356853 -0.011163896 -0.009967370 -0.024169053 -0.006256906 -0.006635609 -0.000092759 -0.018599695 -0.004536045 -0.011275112 -0.007295957 -0.003814216 0.008927294 -0.054875533 -0.021635543 0.009318455 0.003664862 0.003056334 -0.002685745 -0.009207320 0.006571652 -0.007210131 0.008774169 -0.004729359 0.020130213 -0.023885199 0.002089324 0.000807583 0.000234861 0.006814969 0.001458328 0.015761855 0.001766467 0.001844139 -0.000174583 0.000213518 -0.001981724 0.005846999 0.000301194 -0.004906015 0.005600334 0.003191717 -0.002655738 0.000220807 0.000581381 -0.003845786 -0.000634872 0.003429700 0.001407559 0.001575715 0.001193427 -0.000114219 -0.004655771 -0.002309467 -0.000656009 0.000130568 -0.002171869 -0.001661046 -0.000332429 0.001493199 -0.000401295 0.004456744 0.000488075 0.065698305 0.013169408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.74043243256 -1154.74044467197 -0.000012239404 -1154.74044436768 0.000000304285 -1154.74044476874 -0.000000401059 -1154.74044478932 -0.000000020577 -1154.74044479693 -0.000000007616 -1154.74044479719 -0.000000000260 -1154.74044479726 -0.000000000069 -1154.74044479726 0.000000000005 -1154.74044480 9 1.150326489123e+03 -5.222358112154e+03 1.661858664442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22730 0.97844 1.00705 1.09076 0.84347 1.78993 1.79660 1.80814 0.21197 0.21102 0.20954 0.59378 0.67802 0.82097 0.31921 0.53529 0.85948 1.13241 0.85928 0.95201 0.89502 1.00792 1.20286 1.20309 0.18914 0.40172 0.41471 1.13255 0.85913 0.97811 0.85856 1.27210 1.04534 1.05587 0.43506 0.30034 0.28646 1.15919 0.83103 0.82987 0.68950 0.98133 0.98474 1.12721 0.10999 0.05976 0.38740 1.15986 0.83021 0.89356 0.77573 0.94220 1.07300 0.87927 0.00604 0.22609 0.26786 1.15975 0.83033 0.88799 0.73201 1.03060 1.01191 0.88842 0.11388 0.09346 0.28324 1.15971 0.83037 0.88061 0.74956 1.10971 0.93794 0.89093 0.23144 -0.09512 0.30362 1.17428 0.81406 0.76987 0.24964 0.85039 0.90832 0.83439 0.04277 0.01854 0.19676 1.17421 0.81420 0.73029 0.69776 0.79168 0.95680 0.92983 0.06527 0.18549 0.15657 1.17425 0.81396 0.75869 0.35539 0.91592 0.85458 0.85552 -0.16128 0.11866 0.19004 1.17444 0.81416 0.78382 0.42901 0.91145 0.83736 0.81008 0.10535 0.11840 0.20092 1.17442 0.81396 0.74879 0.69016 0.89597 0.87830 0.78205 0.10780 0.02598 0.24102 1.17464 0.81404 0.80940 0.22053 0.83377 0.77834 0.82461 0.05363 0.10815 0.10996 1.17446 0.81422 0.78239 0.47412 0.83461 0.95722 0.76524 0.20483 0.16088 0.20986 1.17446 0.81420 0.75246 0.60862 0.74192 0.95222 0.87590 0.06260 0.14628 0.13167 1.17422 0.81441 0.72784 0.67513 0.90410 0.89524 0.92116 0.17908 0.16593 0.20284 1.17428 0.81433 0.72844 0.81090 0.84098 0.89281 0.95747 0.18416 0.16380 0.25676 0.50542 0.22461 0.49868 0.19753 0.51098 0.21173 0.51513 0.23732 0.51535 0.25386 0.51017 0.24969 0.50625 0.26880 0.50842 0.24410 0.50831 0.26203 0.50530 0.21347 0.50516 0.21243 0.50606 0.25185 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 N N N N C C C C C C C C C C H H H H H H H H H H H H 0.277953 -0.258157 -0.223510 -0.160014 -0.053818 -0.031595 0.001235 0.140976 -0.502106 0.124268 -0.184988 -0.358445 0.272912 -0.377835 -0.260325 -0.659972 -0.823932 0.269969 0.303797 0.277287 0.247554 0.230789 0.240139 0.224946 0.247484 0.229659 0.281229 0.282406 0.242094 0.00000 -1.59808776e+00 -7.10592187e-01 -5.14843744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0619 -1.8061 -1.3086 4.6340 -75.0259 -114.3963 -106.2288 -3.2778 3.7916 -4.4188 23.5244 -15.8460 -7.6785 -3.2778 3.7916 -4.4188 -113.6647 -42.6617 -73.0670 -31.3544 -22.1296 14.6964 -17.9638 -12.2839 -25.9165 13.1575 -6119.8317 -921.1638 -368.1946 -29.9340 -214.7004 -203.2764 -42.9438 -218.6337 -33.1070 -1463.7041 -1298.3975 -226.1925 -29.5783 -76.2601 -39.9414 0 -1154.7404448 6.581E-9 2.457E-5 17.4898433,-11.7810832,-5.7087601,-2.4369763,2.8189598,-3.2852813 C01 [X(C10H12N4O2S1)] -1.5980878 -0.7105922 -0.5148437 @ -0.000025345 -0.000005506 -0.000002777 0.000038521 0.000051301 -0.000018262 0.000007642 0.000044047 0.000041083 -0.000003814 -0.000040676 0.000011738 0.000040529 0.000000830 0.000010041 -0.000016554 -0.000001111 -0.000011137 -0.000019937 -0.000029904 0.000003154 0.000031256 0.000020378 -0.000003992 0.000071159 0.000023337 -0.000022567 -0.000058241 0.000007341 0.000002613 -0.000022071 -0.000018735 -0.000018026 0.000050074 0.000035917 -0.000006009 -0.000096765 -0.000089534 -0.000032945 0.000017605 0.000011979 -0.000002208 -0.000017030 -0.000012297 0.000024883 0.000005057 -0.000019423 -0.000016803 0.000018062 -0.000014359 0.000005499 -0.000010638 0.000004857 0.000010027 -0.000014860 0.000008257 0.000008511 0.000001895 -0.000003838 -0.000003986 -0.000000544 0.000000470 0.000007423 0.000003053 0.000000740 0.000010020 -0.000002439 -0.000001800 0.000004488 0.000004760 0.000005865 0.000008839 0.000005106 0.000009513 -0.000003018 0.000000782 0.000000676 -0.000003213 -0.000006378 0.000002975 -0.000002595 -0.000005737 0.000003720 -0.000001456 0.000004853 0.000004979 0.000000675 240.19759999999985 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000234481 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18468.inp" -scrdir="/scratch/" chk=000234481-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234481 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000086 0.000027 0.026874 0.008804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.038312e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.4325134348 202 468 202 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 240.19759999999985 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.567240 0.000000 7.118056 2.339259 0.000000 5.052910 3.672176 2.866424 0.000000 3.355287 5.744992 4.208635 2.299190 0.000000 4.670483 4.924834 4.659467 2.475365 3.645519 0.000000 2.758994 7.178453 6.355093 4.085426 3.774564 2.451005 0.000000 4.103015 4.669192 3.917189 1.398404 2.332755 1.359026 2.707847 0.000000 6.476268 2.373451 2.486571 1.458622 3.711981 3.060904 5.185918 2.529900 0.000000 2.808361 5.807282 4.586445 2.251476 1.407475 2.493679 2.403869 1.429846 3.668108 0.000000 4.639744 4.535625 3.134356 1.405974 1.344105 3.571384 4.504926 2.242333 2.587641 2.172691 0.000000 1.807177 7.004048 5.841368 3.570930 2.601137 2.863488 1.365039 2.411622 4.904249 1.420296 3.581544 0.000000 7.300742 1.387062 1.248414 2.492819 4.408440 4.129647 6.168963 3.589192 1.534195 4.571181 3.220841 5.827101 0.000000 4.033632 6.249820 5.815122 3.612647 4.109388 1.364832 1.371220 2.257639 4.399910 2.728205 4.439296 2.359296 5.420472 0.000000 9.660057 1.502172 2.798243 4.943814 6.811916 6.223069 8.385048 5.944897 3.784682 6.983133 5.616865 8.175255 2.460575 7.495231 0.000000 10.381238 2.494582 3.369456 5.609278 7.282475 7.288767 9.390802 6.805659 4.496731 7.709573 6.009854 9.011551 3.226557 8.597536 1.529994 0.000000 1.882457 9.770903 8.523033 6.396341 5.075638 5.310895 2.899178 5.199841 7.718326 4.197025 6.267412 2.825958 8.605090 4.248711 10.891866 11.775228 0.000000 7.047492 2.663039 3.134716 2.124549 4.147022 3.829522 5.894175 3.265829 1.105830 4.281352 2.945196 5.551056 2.154971 5.142209 4.066630 4.476343 8.351491 0.000000 6.694342 2.565486 3.226860 2.079887 4.355136 2.586386 4.964566 2.591807 1.104196 3.957784 3.432377 4.981268 2.167521 3.944505 4.020300 4.979684 7.704377 1.780592 0.000000 5.508025 4.476865 2.978117 2.185150 2.156461 4.566361 5.587460 3.279008 2.909732 3.229929 1.087217 4.617224 3.215488 5.507656 5.402335 5.524568 7.222620 3.018913 3.934171 0.000000 4.854949 6.770539 6.590342 4.539998 5.201992 2.097182 2.096385 3.254870 5.119042 3.821035 5.479527 3.325917 6.108855 1.093397 7.991388 9.192103 4.697873 5.849680 4.472396 6.532314 0.000000 10.387270 2.055711 3.783110 5.663427 7.669235 6.618638 8.879155 6.546098 4.403924 7.698135 6.494240 8.817852 3.275589 7.871160 1.101034 2.198380 11.502235 4.663678 4.389886 6.367417 8.234345 0.000000 9.343348 2.124256 2.485963 4.974034 6.636934 6.181412 8.168081 5.871930 4.052300 6.802291 5.555387 7.934228 2.583325 7.363506 1.103852 2.191948 10.555358 4.562300 4.318752 5.388042 7.878154 1.809784 0.000000 11.287550 3.446938 4.185019 6.626563 8.226286 8.244573 10.319804 7.788971 5.548596 8.668179 6.987218 9.948325 4.203653 9.527810 2.165500 1.105638 12.673714 5.577073 5.988415 6.475049 10.093512 2.536610 2.554457 0.000000 9.826153 2.808296 2.905806 5.233123 6.642976 7.177083 9.112000 6.503862 4.330064 7.239207 5.390174 8.584318 3.055184 8.458390 2.183711 1.102872 11.325637 4.299106 5.026658 4.771458 9.161298 3.112626 2.517445 1.786742 0.000000 10.782110 2.728556 4.040997 5.845901 7.626742 7.522594 9.719057 7.077624 4.614525 8.043690 6.303115 9.367132 3.622233 8.871249 2.184062 1.103532 12.175328 4.349523 5.049929 5.800756 9.441028 2.552202 3.109004 1.788467 1.797784 0.000000 2.479972 9.852564 8.828839 6.467196 5.370415 5.165686 2.786842 5.214898 7.720491 4.373380 6.477511 3.002587 8.758140 4.029532 11.067060 11.970248 1.098489 8.277756 7.610574 7.469793 4.351915 11.620915 10.826363 12.913379 11.576884 12.283621 0.000000 2.479602 9.607437 8.379145 6.464687 5.367296 5.160572 2.779393 5.210217 7.713291 4.369817 6.473159 2.998326 8.487992 4.022805 10.657756 11.640854 1.098463 8.459942 7.617245 7.459731 4.344130 11.216526 10.250354 12.491717 11.248710 12.103137 1.796468 0.000000 2.417023 10.735075 9.367375 7.309683 5.769323 6.382368 3.991981 6.182607 8.675422 5.069690 7.034997 3.774554 9.527085 5.347313 11.825758 12.657951 1.101019 9.281814 8.725890 7.923908 5.788949 12.476034 11.457936 13.543675 12.152164 13.078098 1.814327 1.814281 0.000000 C10H12N4O2S 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 0 240.19759999999985 AuxInfo=1/0/N:16,17,15,9,14,11,13,10,8,12,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1/rA:29SOO1NN2N2N2C3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s4s6;s4;s5s8;s4s5;s1s7s10;s2s3s9;s6s7;s2;s15;s1;s9;s9;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3041304 0.1685250 0.1563817 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= 8515 NPrTT= 43170 LenC2= 7204 LenP2D= 23175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.85D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1154.44997599550 -1154.34006730632 0.109908689176 -1154.63398277849 -0.293915472172 -1154.49328746837 0.140695310127 -1154.71024278601 -0.216955317640 -1154.73875673406 -0.028513948052 -1154.74012961924 -0.001372885178 -1154.74032831049 -0.000198691254 -1154.74034272262 -0.000014412134 -1154.74034635992 -0.000003637300 -1154.74045286551 -0.000106505589 -1154.74045286505 0.000000000462 -1154.74045296830 -0.000000103244 -1154.74045310418 -0.000000135880 -1154.74045313701 -0.000000032836 -1154.74045313842 -0.000000001413 -1154.74045313857 -0.000000000145 -1154.74045313859 -0.000000000019 -1154.74045313860 -0.000000000010 -1154.74045314 19 1.150326458215e+03 -5.222358104095e+03 1.661858679306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388178. 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= 20503 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= 9.97D-15 1.11D-09 XBig12= 4.83D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 1.93D+02 2.54D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.16D+00 2.22D-01. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 1.05D-03 3.22D-03. 69 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.93D-07 8.31D-05. 14 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 2.21D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 2.17D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.979 2.426 152.535 -19.328 0.919 91.935 413.481 25.391 344.127 -54.219 -8.526 157.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.500S 2017-12-18T14:44:29.000+01:00 -88.09935 -18.82651 -18.78445 -14.08112 -14.01856 -14.01066 -14.00969 -10.05324 -9.98697 -9.98445 -9.97944 -9.97911 -9.97330 -9.97193 -9.95005 -9.91807 -9.90856 -7.70034 -5.72352 -5.71785 -5.71031 -1.03030 -0.96871 -0.95374 -0.90864 -0.85178 -0.82241 -0.73812 -0.73194 -0.70612 -0.69308 -0.62895 -0.61138 -0.59930 -0.58726 -0.54542 -0.51777 -0.50070 -0.48903 -0.48084 -0.45576 -0.44513 -0.42998 -0.42035 -0.41969 -0.40543 -0.40403 -0.39284 -0.38710 -0.37965 -0.36603 -0.35545 -0.35248 -0.34815 -0.33924 -0.31589 -0.31208 -0.29523 -0.27778 -0.26931 -0.25641 -0.24933 -0.24347 -0.23574 -0.20962 -0.20063 -0.08049 -0.06725 -0.05100 -0.01919 0.00234 0.02685 0.03581 0.06671 0.08472 0.08819 0.09054 0.10077 0.10347 0.11448 0.11777 0.13164 0.13909 0.14186 0.14709 0.15615 0.16080 0.16722 0.16811 0.18048 0.18609 0.18712 0.19193 0.21306 0.22348 0.23275 0.23465 0.24138 0.24711 0.25190 0.25465 0.26269 0.26945 0.27447 0.27681 0.28081 0.28905 0.29863 0.30426 0.31087 0.31856 0.32302 0.33774 0.34603 0.35378 0.36535 0.37952 0.38486 0.39814 0.40714 0.41738 0.42409 0.43905 0.45487 0.46508 0.47923 0.49432 0.50355 0.50984 0.51842 0.55512 0.56110 0.57896 0.58723 0.59469 0.61486 0.62182 0.64106 0.66083 0.67501 0.68987 0.69345 0.70279 0.73465 0.74314 0.75272 0.78914 0.80449 0.82342 0.83025 0.84909 0.85795 0.86910 0.88968 0.89903 0.90254 0.92171 0.93707 0.96295 1.00018 1.02648 1.05807 1.06267 1.07119 1.07266 1.07930 1.10589 1.12412 1.13147 1.13900 1.17923 1.20955 1.21730 1.24621 1.28550 1.38477 1.42372 1.46116 1.49421 1.64876 1.69168 5.11553 5.13477 5.22263 7.44652 22.33927 22.37350 22.44777 22.46852 22.48690 22.54873 22.55705 22.58980 22.59704 22.70637 31.45388 31.50788 31.52301 31.54680 41.48546 41.51308 191.70259 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 N N N N C C C C C C C C C C H H H H H H H H H H H H 0.277976 -0.258161 -0.223555 -0.159961 -0.053843 -0.031533 0.001293 0.140842 -0.502115 0.124347 -0.185042 -0.358577 0.273045 -0.377823 -0.260384 -0.659980 -0.823921 0.269949 0.303792 0.277308 0.247558 0.230791 0.240164 0.224951 0.247478 0.229668 0.281229 0.282409 0.242093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N N C C C C C C C C C C 0.277976 -0.258161 -0.223555 -0.159961 -0.053843 -0.031533 0.001293 0.140842 0.071625 0.124347 0.092266 -0.358577 0.273045 -0.130264 0.210571 0.042117 -0.018190 0.00000 1.65172879e+00 6.67154637e-01 -3.87563641e-01 2.48979110e+02 2.42626657e+00 1.52535344e+02 -1.93282267e+01 9.19190091e-01 9.19352298e+01 -0.0008 0.0007 0.0019 2.4751 3.4386 7.5204 16.7840 21.6640 42.9322 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 16.6827 21.5936 42.9114 64.6402 76.9241 94.7712 101.5928 122.4209 143.6765 192.4456 210.9810 223.0848 235.8510 253.9600 279.4169 318.3261 330.4855 401.2866 418.0726 528.0604 541.3544 554.3899 576.0534 622.7181 635.3746 652.5513 659.1901 677.3808 740.6659 791.4064 797.5831 813.4508 827.7976 838.4019 889.9775 911.2864 919.7551 962.2357 978.2579 991.1416 1012.8062 1095.0405 1102.5648 1111.3218 1144.8618 1158.6682 1178.8175 1214.8344 1242.9270 1278.3668 1290.9220 1305.6778 1318.7268 1344.5319 1351.5962 1363.4884 1372.6786 1391.5320 1393.2338 1433.6516 1441.0667 1448.4588 1460.3176 1462.3258 1464.8879 1484.1217 1522.4635 1546.2351 1657.5913 2994.8971 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