Gaussian 09 GINC-KIMIK2069 CBGUSER 000257763 EM64L-G09RevD.01 22-Feb-2018 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 274.1956999999999 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1976.inp" -scrdir="/scratch/" chk=000257763.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 000257763 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 2 3 6 13 19 7 12 18 24 25 9 9 18 11 19 26 27 28 14 15 16 17 16 20 17 21 22 23 19 1.4457 1.4462 1.7162 1.7367 1.2207 1.3753 1.4493 1.4155 1.0181 1.018 1.3049 1.3476 1.3696 1.4159 1.3886 1.0297 1.0314 1.0317 1.4002 1.4061 1.3964 1.3985 1.3987 1.0995 1.3961 1.0932 1.0981 1.098 1.4931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 12 1 1 24 5 9 7 11 11 19 10 10 27 5 5 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 5 5 8 4 4 10 1 1 1 1 1 1 5 5 5 6 6 6 7 8 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 19 19 19 3 6 13 6 13 13 12 18 18 24 25 25 9 18 8 19 26 26 27 28 28 14 15 15 16 17 17 16 20 20 17 21 21 14 22 22 15 23 23 8 19 19 10 18 18 121.7463 106.1583 109.0028 106.2104 108.8074 103.3334 121.8559 106.4291 131.6966 118.4659 118.4883 109.1409 108.1655 107.0968 111.7171 122.1623 112.9874 123.732 109.4816 110.611 105.907 120.0282 118.263 121.7038 119.8624 119.5977 120.5395 118.6514 121.3619 119.9792 118.662 120.9236 120.4119 120.2569 120.4793 119.2616 120.1836 120.3096 119.503 106.5899 128.3424 125.0661 121.9405 123.7879 114.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 6 6 12 18 7 7 18 18 7 7 12 12 5 18 9 9 19 19 26 26 11 11 26 26 5 5 15 15 5 5 14 14 1 1 17 17 1 1 16 16 12 12 20 20 12 12 21 21 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 7 7 12 12 12 12 18 18 18 18 9 9 18 18 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 24 25 24 25 24 25 16 17 16 17 16 17 9 9 14 15 14 15 8 19 8 19 8 7 5 19 27 28 27 28 4 18 4 18 16 20 16 20 17 21 17 21 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 23 4 10 4 10 -2.1542 133.7857 -133.0521 2.8878 112.4953 -111.5648 23.3198 -156.4586 158.1623 -21.616 -89.2685 90.9531 178.9156 0.3039 141.8662 -37.3334 -39.9174 140.883 -0.0846 -179.6529 -178.5053 1.9265 -0.422 0.3652 -0.1572 179.4291 -65.1413 51.1956 126.5347 -117.1285 4.5418 -176.8831 171.5965 -9.8284 -179.6294 1.3669 -0.458 -179.4617 179.3736 -0.0537 0.1882 -179.2392 179.6902 -0.8564 -0.5335 178.9199 -179.9668 0.7478 0.2564 -179.029 0.6246 -178.8354 179.6425 0.1824 -0.082 179.2092 179.3483 -1.3605 32.7893 -145.7557 -146.7051 34.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7895 LenP2D= 25447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00248 0.00809 0.01067 0.01107 0.01329 0.01503 0.01567 0.01782 0.01863 0.01902 0.02044 0.02082 0.02086 0.02116 0.02124 0.02131 0.02290 0.03113 0.04884 0.05230 0.05338 0.06340 0.10774 0.10817 0.12506 0.12791 0.15421 0.15886 0.15937 0.15997 0.16002 0.16014 0.16052 0.16381 0.18148 0.18976 0.20151 0.22014 0.22711 0.23173 0.24373 0.24833 0.24976 0.25044 0.25360 0.25676 0.26275 0.27872 0.30076 0.33612 0.33877 0.33899 0.33913 0.34474 0.37061 0.39151 0.41241 0.41889 0.42201 0.42608 0.42950 0.43171 0.44053 0.44653 0.44712 0.45614 0.45776 0.46038 0.46869 0.48699 0.49616 0.51721 0.57569 0.62057 0.91026 0.95898 0.97798 RFO step: Lambda=-1.68795852D-07. 1 2 3 0.00155286 0.00000178 0.00000000 0.00000190 0.00000122 0.00000122 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 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 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 3.07622 3.07693 3.47427 3.56177 2.41278 2.70311 2.73021 2.61638 1.95315 1.95317 2.52715 2.63758 2.58574 2.66953 2.60286 1.94188 1.94367 1.94695 2.67344 2.68379 2.64766 2.65240 2.66627 2.07045 2.65889 2.06247 2.06785 2.06777 2.82829 2.16176 1.86225 1.87615 1.85927 1.87550 1.79633 2.03860 1.87533 2.36892 1.88907 1.88800 1.97892 1.85770 1.87039 1.92933 2.10364 2.05801 2.07898 1.94960 1.90840 1.96212 2.11660 2.04904 2.11754 2.06533 2.06214 2.15540 2.07942 2.09915 2.10439 2.08564 2.09210 2.10544 2.06724 2.10611 2.10961 2.06104 2.10556 2.11622 1.89202 2.31510 2.07573 2.13276 2.21056 1.93896 0.08398 2.23473 -2.25633 -0.10559 2.05634 -2.07611 0.37884 -2.73688 2.74130 -0.37442 -1.58331 1.58416 3.11630 -0.00197 2.91073 -0.22627 -0.26274 2.88344 0.00014 3.11256 -3.11163 0.00079 0.00306 -0.00303 0.00167 -3.11540 -1.97093 0.21222 1.48253 -2.61750 0.11886 -2.97975 2.94489 -0.15372 -3.12944 0.03464 0.00738 -3.11172 3.12735 -0.01191 -0.00965 3.13427 -3.12692 -0.00797 -0.01269 3.10627 3.12472 0.01141 0.01043 -3.10287 0.00350 -3.11541 3.12253 0.00363 0.00090 3.11402 3.14014 -0.02992 0.28252 -2.90441 -2.89070 0.20555 0.00006 0.00006 -0.00001 -0.00010 0.00004 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00007 -0.00004 0.00007 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00019 -0.00033 -0.00055 0.00000 0.00025 -0.00002 -0.00006 0.00006 0.00006 -0.00006 -0.00013 0.00010 -0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00013 0.00000 -0.00001 -0.00004 -0.00007 0.00002 0.00013 -0.00006 -0.00004 0.00011 -0.00002 -0.00004 -0.00023 -0.00003 0.00004 0.00005 0.00002 0.00018 -0.00001 0.00015 -0.00004 0.00010 0.00005 0.00002 -0.00007 0.00004 0.00010 -0.00014 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00009 -0.00010 0.00001 0.00007 -0.00005 -0.00002 -0.00001 0.00021 -0.00019 -0.00004 0.00009 -0.00006 0.00004 -0.00029 0.00010 -0.00023 0.00004 -0.00028 -0.00048 -0.00044 -0.00050 -0.00046 -0.00051 -0.00047 0.00038 -0.00001 0.00013 0.00001 0.00065 0.00054 -0.00005 -0.00012 -0.00055 -0.00062 0.00006 -0.00010 0.00009 0.00014 -0.00101 -0.00080 -0.00158 -0.00137 -0.00043 -0.00022 0.00018 0.00039 0.00012 0.00039 0.00024 0.00051 -0.00010 -0.00005 -0.00021 -0.00016 -0.00001 -0.00005 -0.00005 -0.00009 0.00003 0.00011 0.00007 0.00015 -0.00011 -0.00006 -0.00038 -0.00033 0.00005 -0.00003 0.00000 -0.00008 -0.00117 -0.00140 -0.00124 -0.00147 0.00007 0.00007 0.00004 -0.00038 0.00005 0.00027 -0.00003 -0.00003 -0.00011 -0.00011 0.00010 -0.00012 0.00000 0.00003 -0.00010 -0.00003 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00008 -0.00005 0.00007 -0.00004 -0.00007 0.00007 0.00002 -0.00012 0.00001 0.00012 0.00033 0.00025 0.00052 -0.00030 -0.00021 0.00034 -0.00004 0.00007 0.00005 0.00013 0.00009 0.00014 0.00005 0.00002 -0.00006 0.00000 0.00010 -0.00009 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00008 0.00003 0.00005 0.00000 -0.00004 0.00017 -0.00011 -0.00006 -0.00013 0.00006 0.00008 -0.00096 0.00003 -0.00090 0.00009 -0.00096 0.00003 -0.00097 -0.00102 -0.00100 -0.00105 -0.00104 -0.00110 0.00042 -0.00005 0.00003 -0.00003 0.00068 0.00063 0.00022 0.00032 -0.00039 -0.00029 -0.00013 0.00026 -0.00029 -0.00038 -0.00040 -0.00006 -0.00068 -0.00034 0.00045 0.00021 0.00073 0.00049 -0.00010 -0.00069 -0.00004 -0.00063 0.00013 0.00005 0.00008 -0.00001 -0.00006 0.00011 0.00000 0.00017 0.00009 0.00010 0.00003 0.00004 0.00000 -0.00016 0.00059 0.00043 -0.00007 -0.00008 0.00002 0.00001 -0.00071 -0.00046 -0.00059 -0.00034 0.00026 0.00025 -0.00029 -0.00093 0.00005 0.00052 -0.00005 -0.00009 -0.00005 -0.00005 0.00004 -0.00026 0.00010 -0.00004 -0.00011 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00006 -0.00007 0.00001 -0.00006 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00006 -0.00007 -0.00014 0.00009 0.00015 -0.00018 -0.00003 0.00024 0.00031 0.00021 0.00029 -0.00033 -0.00018 0.00039 -0.00002 0.00024 0.00002 0.00028 0.00005 0.00024 0.00010 0.00003 -0.00013 0.00005 0.00019 -0.00024 0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00004 0.00014 -0.00018 0.00004 0.00012 -0.00005 -0.00007 0.00015 0.00010 -0.00025 -0.00017 0.00015 0.00002 -0.00092 -0.00026 -0.00080 -0.00014 -0.00092 -0.00025 -0.00145 -0.00146 -0.00150 -0.00151 -0.00155 -0.00157 0.00081 -0.00006 0.00016 -0.00001 0.00134 0.00117 0.00017 0.00020 -0.00093 -0.00090 -0.00006 0.00017 -0.00020 -0.00023 -0.00141 -0.00087 -0.00226 -0.00171 0.00002 -0.00001 0.00091 0.00089 0.00002 -0.00030 0.00020 -0.00012 0.00003 0.00000 -0.00014 -0.00017 -0.00007 0.00005 -0.00005 0.00007 0.00013 0.00021 0.00011 0.00019 -0.00010 -0.00022 0.00022 0.00010 -0.00002 -0.00010 0.00002 -0.00007 -0.00187 -0.00186 -0.00184 -0.00182 3.07648 3.07718 3.47398 3.56084 2.41283 2.70363 2.73016 2.61629 1.95310 1.95312 2.52719 2.63733 2.58585 2.66950 2.60275 1.94186 1.94367 1.94696 2.67345 2.68382 2.64772 2.65246 2.66620 2.07046 2.65882 2.06247 2.06786 2.06777 2.82834 2.16171 1.86231 1.87607 1.85913 1.87559 1.79648 2.03842 1.87530 2.36916 1.88937 1.88821 1.97921 1.85737 1.87021 1.92973 2.10362 2.05825 2.07901 1.94988 1.90845 1.96236 2.11670 2.04907 2.11741 2.06538 2.06233 2.15516 2.07946 2.09917 2.10434 2.08571 2.09208 2.10540 2.06738 2.10593 2.10965 2.06116 2.10551 2.11615 1.89217 2.31520 2.07548 2.13259 2.21070 1.93898 0.08306 2.23447 -2.25714 -0.10573 2.05542 -2.07636 0.37739 -2.73834 2.73980 -0.37593 -1.58486 1.58259 3.11710 -0.00203 2.91089 -0.22628 -0.26140 2.88461 0.00031 3.11275 -3.11256 -0.00011 0.00300 -0.00286 0.00147 -3.11564 -1.97234 0.21135 1.48027 -2.61922 0.11888 -2.97976 2.94580 -0.15284 -3.12942 0.03434 0.00758 -3.11184 3.12738 -0.01191 -0.00979 3.13410 -3.12699 -0.00792 -0.01273 3.10634 3.12484 0.01163 0.01054 -3.10268 0.00339 -3.11563 3.12275 0.00373 0.00088 3.11392 3.14016 -0.02999 0.28065 -2.90627 -2.89254 0.20373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000023 0.007684 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.272878e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 2 3 6 13 19 7 12 18 24 25 9 9 18 11 19 26 27 28 14 15 16 17 16 20 17 21 22 23 19 1.6279 1.6282 1.8385 1.8848 1.2768 1.4304 1.4448 1.3845 1.0336 1.0336 1.3373 1.3957 1.3683 1.4127 1.3774 1.0276 1.0285 1.0303 1.4147 1.4202 1.4011 1.4036 1.4109 1.0956 1.407 1.0914 1.0943 1.0942 1.4967 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 7 7 12 1 1 24 5 9 7 11 11 19 10 10 27 5 5 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 5 5 8 4 4 10 1 1 1 1 1 1 5 5 5 6 6 6 7 8 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 19 19 19 3 6 13 6 13 13 12 18 18 24 25 25 9 18 8 19 26 26 27 28 28 14 15 15 16 17 17 16 20 20 17 21 21 14 22 22 15 23 23 8 19 19 10 18 18 123.8597 106.6993 107.4953 106.5285 107.4581 102.9221 116.8029 107.4488 135.7293 108.2355 108.1744 113.3838 106.4384 107.1655 110.5426 120.53 117.9155 119.117 111.7038 109.3433 112.421 121.2722 117.4013 121.3259 118.3349 118.1519 123.4953 119.1419 120.2725 120.5729 119.4984 119.8685 120.6329 118.4441 120.6714 120.8716 118.0892 120.6399 121.2506 108.4045 132.6455 118.9306 122.1983 126.6555 111.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 6 6 12 18 7 7 18 18 7 7 12 12 5 18 9 9 19 19 26 26 11 11 26 26 5 5 15 15 5 5 14 14 1 1 17 17 1 1 16 16 12 12 20 20 12 12 21 21 5 5 8 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 7 7 12 12 12 12 18 18 18 18 9 9 18 18 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 24 25 24 25 24 25 16 17 16 17 16 17 9 9 14 15 14 15 8 19 8 19 8 7 5 19 27 28 27 28 4 18 4 18 16 20 16 20 17 21 17 21 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 23 4 10 4 4.812 128.0404 -129.2784 -6.05 117.8195 -118.9521 21.7058 -156.8117 157.065 -21.4526 -90.7168 90.7656 178.5508 -0.1129 166.7726 -12.9644 -15.0539 165.2091 0.008 178.3365 -178.2831 0.0453 0.1753 -0.1735 0.0959 -178.4993 -112.9261 12.1592 84.9427 -149.9719 6.8102 -170.727 168.7296 -8.8077 -179.3036 1.9847 0.4231 -178.2886 179.1839 -0.6824 -0.553 179.5807 -179.1594 -0.4566 -0.7268 177.976 179.033 0.654 0.5977 -177.7813 0.2003 -178.4999 178.908 0.2079 0.0516 178.4202 179.9168 -1.7145 16.1872 -166.4106 -165.625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1956999999999 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445653 0.000000 1.446170 2.526135 0.000000 6.529517 6.463377 7.453954 0.000000 5.959564 6.580530 6.565610 3.109874 0.000000 1.716205 2.533018 2.534265 7.401807 6.567560 0.000000 6.771695 7.578871 7.241954 4.367273 1.375281 7.188241 0.000000 8.159782 8.678905 8.757285 3.597467 2.233030 8.771564 2.195534 0.000000 7.989901 8.711307 8.482311 4.548856 2.170992 8.443895 1.304918 1.347642 0.000000 8.302144 8.380711 8.984958 2.282990 3.716563 9.295935 4.583482 2.941442 4.210372 0.000000 8.931910 8.795863 9.663410 2.794282 4.999446 10.012870 5.963377 4.323681 5.614853 1.415892 0.000000 4.510482 5.166132 5.160679 3.319604 1.449287 5.182816 2.468961 3.661945 3.548516 4.532667 5.620279 0.000000 1.736722 2.596373 2.593652 5.063356 4.222876 2.708561 5.072638 6.425779 6.268257 6.743528 7.509914 2.773760 0.000000 4.020411 4.336218 4.993574 2.834085 2.468179 4.697598 3.651314 4.430146 4.588151 4.660750 5.486626 1.400175 2.423718 0.000000 4.016519 4.990599 4.319513 4.625003 2.451049 4.708538 2.944302 4.591675 4.174446 5.642116 6.744979 1.406142 2.422411 2.450937 0.000000 2.716822 2.953065 3.849402 3.924340 3.738870 3.492843 4.814146 5.800179 5.870152 5.853230 6.526342 2.407239 1.396382 1.398676 2.809967 0.000000 2.715001 3.846306 2.937843 5.351337 3.726412 3.507941 4.305446 5.921818 5.553666 6.654654 7.606391 2.410270 1.398503 2.811793 1.396073 2.426994 0.000000 6.994595 7.408806 7.666753 2.397259 1.415518 7.711686 2.235235 1.369559 2.185644 2.420983 3.760623 2.614072 5.281901 3.190451 3.745090 4.556818 4.956502 0.000000 7.138541 7.266523 7.915056 1.220731 2.618280 8.017941 3.695686 2.540625 3.630983 1.388623 2.454842 3.307246 5.543208 3.335746 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5.032864 0.000000 7.517709 7.664945 8.481636 1.276788 2.639048 8.256965 3.751194 2.468535 3.641162 1.377374 2.422726 3.434227 5.762268 3.399958 4.790052 4.744739 5.821557 1.496668 0.000000 5.014776 5.087785 6.197106 1.953092 2.732573 5.698324 4.131581 4.287448 4.828121 4.029373 4.721316 2.182802 3.417230 1.095633 3.461397 2.182588 3.943999 2.932496 2.683979 0.000000 5.007881 6.190800 5.082003 5.561758 2.650096 5.687316 2.366269 4.477326 3.663994 6.299490 7.591775 2.179914 3.409752 3.453938 1.091414 3.931533 2.176196 3.999658 5.216602 4.353814 0.000000 2.942760 2.642240 4.410691 4.304676 4.670987 3.714497 5.867210 6.629993 6.882000 6.498226 7.054326 3.436859 2.173613 2.184615 3.934039 1.094258 3.454258 5.306371 5.181613 2.529694 5.025347 0.000000 2.940175 4.407152 2.633301 6.755473 4.630847 3.714233 4.802261 6.759301 6.130339 8.102859 9.222510 3.444558 2.175506 3.942278 2.185050 3.453569 1.094216 5.966690 6.845514 5.037532 2.530955 4.344024 0.000000 2.374362 2.694377 3.497408 7.866161 7.375442 1.033564 8.126848 9.519168 9.355604 9.978425 10.641603 6.007355 3.563117 5.311119 5.696434 4.040189 4.539707 8.370504 8.609967 5.971347 6.563564 3.789632 4.679532 0.000000 2.373557 3.491756 2.690390 8.533940 7.377163 1.033573 7.856183 9.567586 9.157894 10.445967 11.292335 6.020179 3.571338 5.710011 5.320426 4.545774 4.051430 8.557268 9.071330 6.582774 5.976129 4.682264 3.801529 1.727568 0.000000 9.444336 9.683635 10.271385 3.227653 3.836736 10.182992 4.349334 2.201158 3.569732 1.027596 2.100185 5.046688 7.628448 5.355844 6.232252 6.738288 7.452488 2.472953 2.080997 4.745841 6.352340 7.245923 8.386501 10.599170 10.940197 0.000000 10.064261 9.880272 11.047313 3.385883 5.579328 10.966622 6.487547 4.624204 5.982947 2.031788 1.028548 6.376822 8.461022 6.162070 7.682465 7.333195 8.649305 4.312779 3.068837 5.286305 8.063897 7.502990 9.658186 11.193351 11.842169 2.599295 0.000000 9.207564 8.987205 10.361850 2.344331 5.095223 9.899935 6.179871 4.523383 5.868088 2.005303 1.030283 5.727003 7.650927 5.280205 7.128037 6.406873 7.997566 3.914357 2.473428 4.270753 7.654076 6.470954 9.064653 10.041284 10.819943 2.879799 1.711068 0.000000 0.7475881 0.1479563 0.1279928 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7741 LenP2D= 24917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.01D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1315.10249242982 -1314.41560040099 0.686892028829 -1315.28678573234 -0.871185331353 -1315.55255250526 -0.265766772913 -1315.65001569119 -0.097463185937 -1315.70359990390 -0.053584212706 -1315.70737948514 -0.003779581245 -1315.70882370175 -0.001444216602 -1315.70909397206 -0.000270270311 -1315.70910510930 -0.000011137242 -1315.70910815605 -0.000003046755 -1315.70910767503 0.000000481027 -1315.70910710768 0.000000567349 -1315.70910792591 -0.000000818233 -1315.70910796298 -0.000000037065 -1315.70910799680 -0.000000033827 -1315.70910799820 -0.000000001395 -1315.70910799836 -0.000000000166 -1315.70910799837 -0.000000000003 -1315.70910799838 -0.000000000017 -1315.70910800 20 1.312650014759e+03 -6.169507889899e+03 2.001003751634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02414183e-01 3.99083222e-01 -5.47570825e-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 16 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.034294862 -0.069384035 -0.088994147 0.013708595 0.183845616 -0.029990026 0.066854760 -0.080928061 0.153917848 0.042811299 0.046873660 -0.027123411 -0.012437460 0.036005925 -0.000312278 0.023470020 -0.020135984 -0.035826714 0.043622717 -0.029086783 0.001765492 -0.013310127 0.043063194 0.004038245 -0.022337616 -0.036262892 -0.003343707 -0.013140360 -0.011261966 0.002071153 0.007743013 0.010857449 -0.002056771 -0.016174016 -0.008724472 0.000023628 -0.052184408 -0.014283052 -0.004747738 -0.003059681 0.007578264 -0.008590620 -0.003330812 -0.005463349 0.001736269 0.003311980 0.012443231 -0.007686079 0.008534205 -0.011008390 0.008618156 0.006770766 -0.010108037 -0.000548004 -0.042477816 -0.037880074 0.027768560 0.003161624 -0.004385234 0.004031559 -0.001388722 0.000622939 -0.000609507 0.000499338 -0.001891134 0.001496488 -0.000290690 0.002223991 -0.000980633 -0.006786635 0.011319871 -0.003608553 -0.002893012 -0.008703812 0.010154834 0.008837521 -0.002591262 -0.002835522 -0.000848405 -0.000884304 0.005968295 -0.004371218 -0.001851301 -0.004336816 0.183845616 0.035824303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1315.79011472846 -1315.79017725254 -0.000062524083 -1315.79016354282 0.000013709729 -1315.79017879530 -0.000015252488 -1315.79025406085 -0.000075265547 -1315.79025321905 0.000000841797 -1315.79025421969 -0.000001000638 -1315.79025426117 -0.000000041479 -1315.79025433853 -0.000000077361 -1315.79025434745 -0.000000008919 -1315.79025434771 -0.000000000257 -1315.79025434780 -0.000000000095 -1315.79025434781 -0.000000000010 -1315.79025435 13 1.310863406134e+03 -6.081383167654e+03 1.958554511063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322513 -18.780325 -18.780030 -18.780012 -14.145204 -14.104195 -14.095119 -14.093304 -14.069338 -14.056498 -14.043124 -10.054236 -10.031173 -10.004908 -9.979586 -9.955507 -9.954313 -9.951991 -9.945443 -7.913269 -5.932898 -5.931877 -5.930296 -1.080440 -1.001732 -0.994062 -0.934518 -0.916979 -0.898057 -0.860699 -0.831875 -0.827058 -0.780146 -0.747213 -0.726061 -0.676400 -0.648066 -0.637600 -0.606992 -0.587681 -0.574352 -0.547950 -0.518724 -0.498229 -0.494406 -0.490162 -0.483899 -0.475968 -0.461824 -0.454292 -0.437026 -0.422999 -0.404031 -0.403215 -0.397661 -0.392841 -0.382951 -0.361138 -0.343978 -0.339113 -0.308339 -0.297440 -0.287354 -0.284738 -0.275170 -0.271929 -0.267519 -0.265596 -0.256853 -0.255469 -0.254541 -0.243095 -0.218771 -0.134941 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22736 0.97785 1.00505 1.14719 0.58335 1.79823 1.79695 1.79542 0.20925 0.20773 0.20978 0.71285 0.71311 0.67533 0.51748 0.28609 0.44474 1.13287 0.85889 0.98074 1.01390 1.24188 0.80509 1.21289 0.50697 0.27870 0.50143 1.13287 0.85889 0.98063 1.01396 1.17953 1.02914 1.05129 0.47561 0.41003 0.40261 1.13251 0.85919 0.96884 0.87805 1.17141 1.15154 1.05538 0.36438 0.33550 0.39197 1.15936 0.83074 0.84436 0.76300 1.00172 0.93882 1.09079 0.15393 0.09932 0.40704 1.15964 0.83078 0.85658 0.86310 1.11236 0.98269 0.88498 0.48362 0.25448 0.28991 1.16043 0.82956 0.94814 0.86595 0.95555 0.87757 0.89278 0.07045 0.14121 0.28334 1.16007 0.82990 0.91152 0.82660 1.11688 0.83452 0.88031 0.29865 0.01753 0.30060 1.16037 0.82963 0.94577 0.85525 0.89123 1.00918 0.84261 0.08572 0.18832 0.27163 1.15920 0.83112 0.83419 0.71381 0.98043 0.93497 1.16705 0.15803 0.12090 0.44148 1.15939 0.83107 0.84988 0.77654 1.15334 0.83708 1.04863 0.42347 0.12236 0.29540 1.17438 0.81410 0.76642 0.32338 0.77777 0.95070 0.84616 -0.07066 -0.16172 0.15165 1.17447 0.81388 0.75360 0.58840 0.78511 0.93424 0.84826 -0.07427 0.01290 0.21215 1.17436 0.81397 0.75678 0.57304 0.94119 0.91628 0.76493 0.07255 0.09989 0.20948 1.17436 0.81405 0.75476 0.56630 0.91199 0.92948 0.77869 0.02433 0.17119 0.21273 1.17438 0.81403 0.75458 0.56487 0.91211 0.93682 0.76732 -0.03021 0.15028 0.19732 1.17437 0.81404 0.75401 0.55877 0.93490 0.90798 0.77492 0.03708 0.06539 0.19821 1.17435 0.81411 0.78216 0.30597 0.81570 0.92021 0.83926 0.05234 -0.03350 0.19862 1.17444 0.81421 0.79068 0.17267 0.84385 0.87823 0.79778 0.00099 0.12154 0.15787 0.49524 0.16983 0.50752 0.18986 0.50580 0.20585 0.50575 0.20419 0.48517 0.17614 0.48508 0.17565 0.47473 0.14333 0.49565 0.19190 0.48791 0.18415 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 S O O O N N N N N N N C C C C C C C C H H H H H H H H H 0.951194 -0.533365 -0.534566 -0.308778 -0.289080 -0.718141 -0.024964 -0.176586 -0.079690 -0.341194 -0.497149 0.427832 -0.048729 -0.322489 -0.337879 -0.241478 -0.219677 0.130760 0.247737 0.334923 0.302622 0.288350 0.290066 0.338689 0.339265 0.381945 0.312445 0.327936 0.00000 -7.16532865e-01 6.75931187e-01 -6.05268238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8212 1.7180 -1.5384 2.9386 -121.9324 -121.3138 -118.2174 -24.3763 -23.7363 0.7206 -1.4446 -0.8259 2.2705 -24.3763 -23.7363 0.7206 -121.3188 14.6246 29.0557 -55.5079 31.4630 -68.0055 -36.4817 -0.5102 16.1664 -23.0540 -8173.3214 -1504.7898 -330.8790 -268.5467 -883.8070 -133.9163 100.9973 -35.0116 86.8481 -1666.5188 -1380.2324 -303.4539 140.5999 -62.9168 88.7823 0 -1315.7902543 7.741E-9 4.718E-5 -1.0740185,-0.6140474,1.6880658,-18.1231919,-17.6473575,0.5357168 C01 [X(C8H9N7O3S1)] -0.7165329 0.6759312 -0.6052682 @ -0.000148081 -0.000045768 -0.000063983 0.000006783 0.000062047 -0.000001759 0.000028922 -0.000028123 0.000035904 0.000017844 0.000046412 0.000017539 0.000013918 0.000170786 0.000022263 0.000113734 0.000008751 0.000014190 0.000060580 -0.000162891 0.000031680 -0.000052650 -0.000033878 0.000037992 -0.000039077 0.000114861 -0.000038559 0.000033523 -0.000033623 -0.000015994 0.000007346 0.000012482 0.000020521 -0.000025920 -0.000021212 -0.000023016 0.000143040 0.000029019 -0.000001220 0.000019011 0.000005798 0.000035382 0.000024235 -0.000000056 -0.000006688 -0.000038104 -0.000000645 0.000015409 -0.000027328 -0.000004215 -0.000015299 0.000018014 -0.000046658 0.000000095 -0.000064882 -0.000077620 -0.000026638 0.000001413 -0.000006406 -0.000026757 0.000003443 0.000002265 0.000003662 0.000007508 -0.000000300 -0.000004037 -0.000000372 0.000001333 0.000003502 -0.000054448 -0.000028652 -0.000002049 -0.000050545 0.000011855 -0.000005939 0.000013612 0.000006231 0.000016375 -0.000016655 0.000007590 0.000001237 0.000005135 0.000010617 -0.000023812 274.1956999999999 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257763 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H9N7O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1956999999999 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13667.inp" -scrdir="/scratch/" chk=000257763-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 000257763 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000052 0.104589 0.032452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.1750306882 216 504 216 73 73 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 28 28 28 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 0 274.1956999999999 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627866 0.000000 1.628241 2.873098 0.000000 6.918355 6.848686 8.049323 0.000000 6.095937 6.772600 6.750711 3.209790 0.000000 1.838503 2.783887 2.781102 7.641628 6.760846 0.000000 6.829221 7.739961 7.234098 4.538953 1.430424 7.393030 0.000000 8.315708 8.898730 8.958983 3.659384 2.232817 8.943541 2.246432 0.000000 8.100443 8.919485 8.544979 4.700151 2.217466 8.662663 1.337308 1.395748 0.000000 8.864753 8.966859 9.790108 2.324115 3.717484 9.634166 4.545889 2.667923 4.041498 0.000000 9.653902 9.545347 10.695861 2.782012 5.006904 10.414917 5.929263 4.048467 5.434850 1.412655 0.000000 4.651896 5.365820 5.365856 3.496977 1.444763 5.384125 2.448924 3.667274 3.559262 4.713362 5.843950 0.000000 1.884808 2.836764 2.836383 5.313313 4.211290 2.912462 4.994616 6.432061 6.240292 7.111064 8.006546 2.767206 0.000000 4.149018 4.489341 5.220045 2.936845 2.492151 4.896101 3.751506 4.477351 4.704095 4.769082 5.630930 1.414724 2.415966 0.000000 4.142669 5.213840 4.480856 4.903048 2.448045 4.891552 2.758342 4.586935 4.070768 6.006693 7.196753 1.420202 2.410293 2.471356 0.000000 2.832365 3.100017 4.085664 4.101737 3.770873 3.681619 4.874651 5.857854 5.962516 6.102131 6.857116 2.436439 1.401084 1.410929 2.840259 0.000000 2.831770 4.085844 3.095222 5.677859 3.742073 3.681393 4.158619 5.940717 5.475513 7.110358 8.190709 2.442247 1.403592 2.848614 1.407023 2.470559 0.000000 7.175223 7.636603 7.948950 2.480294 1.384528 7.859351 2.269521 1.368317 2.224345 2.370871 3.704106 2.620861 5.310476 3.192408 3.798271 4.593576 5.032864 0.000000 7.517710 7.664945 8.481637 1.276788 2.639048 8.256966 3.751194 2.468535 3.641162 1.377374 2.422725 3.434227 5.762269 3.399958 4.790052 4.744739 5.821558 1.496669 0.000000 5.014776 5.087785 6.197107 1.953092 2.732573 5.698325 4.131582 4.287448 4.828121 4.029373 4.721315 2.182802 3.417231 1.095633 3.461397 2.182588 3.943999 2.932496 2.683979 0.000000 5.007881 6.190799 5.082003 5.561757 2.650096 5.687316 2.366270 4.477326 3.663994 6.299490 7.591775 2.179914 3.409752 3.453938 1.091414 3.931532 2.176196 3.999658 5.216602 4.353814 0.000000 2.942760 2.642240 4.410691 4.304676 4.670987 3.714497 5.867210 6.629992 6.881999 6.498225 7.054326 3.436859 2.173613 2.184615 3.934039 1.094259 3.454258 5.306371 5.181613 2.529694 5.025346 0.000000 2.940175 4.407152 2.633301 6.755473 4.630847 3.714233 4.802262 6.759300 6.130339 8.102859 9.222510 3.444558 2.175506 3.942279 2.185050 3.453569 1.094216 5.966690 6.845515 5.037532 2.530954 4.344024 0.000000 2.374361 2.694377 3.497408 7.866161 7.375441 1.033564 8.126848 9.519167 9.355604 9.978425 10.641603 6.007354 3.563117 5.311119 5.696434 4.040189 4.539707 8.370504 8.609967 5.971347 6.563564 3.789632 4.679532 0.000000 2.373557 3.491756 2.690390 8.533941 7.377163 1.033574 7.856184 9.567585 9.157893 10.445967 11.292335 6.020179 3.571338 5.710011 5.320427 4.545774 4.051430 8.557267 9.071331 6.582775 5.976129 4.682264 3.801529 1.727569 0.000000 9.444336 9.683634 10.271385 3.227652 3.836736 10.182993 4.349334 2.201159 3.569732 1.027596 2.100184 5.046688 7.628449 5.355844 6.232251 6.738289 7.452489 2.472953 2.080997 4.745841 6.352340 7.245923 8.386502 10.599170 10.940198 0.000000 10.064262 9.880271 11.047314 3.385884 5.579328 10.966623 6.487547 4.624205 5.982948 2.031788 1.028549 6.376823 8.461023 6.162070 7.682465 7.333196 8.649306 4.312779 3.068837 5.286305 8.063897 7.502991 9.658187 11.193352 11.842170 2.599295 0.000000 9.207564 8.987204 10.361850 2.344331 5.095222 9.899935 6.179870 4.523383 5.868088 2.005303 1.030283 5.727003 7.650927 5.280205 7.128037 6.406873 7.997567 3.914357 2.473428 4.270753 7.654075 6.470954 9.064653 10.041284 10.819943 2.879798 1.711068 0.000000 C8H9N7O3S 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 0 274.1956999999999 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,11,6,10,8,9,7,5,4,2,3,1/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,16.1,17.1,18.1/rA:28SO1O1O1NNN2N2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s5;;s7s8;;s10;s5;s1;s12;s12;s13s14;s13s15;s5s8;s4s10s18;s14;s15;s16;s17;s6;s6;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7475882 0.1479563 0.1279928 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= 9316 NPrTT= 48011 LenC2= 7741 LenP2D= 24917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.01D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1315.12993804307 -1315.10236080699 0.027577236072 -1312.92161740913 2.180743397866 -1315.21696585939 -2.295348450260 -1315.44330197546 -0.226336116073 -1315.69296816549 -0.249666190027 -1315.77087262872 -0.077904463234 -1315.78105391549 -0.010181286765 -1315.78955959960 -0.008505684109 -1315.79000412410 -0.000444524501 -1315.79014775184 -0.000143627747 -1315.79024965311 -0.000101901261 -1315.79027815654 -0.000028503430 -1315.79030781135 -0.000029654818 -1315.79031369590 -0.000005884542 -1315.79028242240 0.000031273491 -1315.79028177844 0.000000643963 -1315.79028266194 -0.000000883497 -1315.79028270378 -0.000000041842 -1315.79028276627 -0.000000062488 -1315.79028277130 -0.000000005035 -1315.79028277187 -0.000000000563 -1315.79028277192 -0.000000000050 -1315.79028277194 -0.000000000028 -1315.79028277194 0.000000000003 -1315.79028277 25 1.310863333322e+03 -6.081382925298e+03 1.958554278516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752375. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 7.58D+02 1.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 3.70D+02 4.57D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 1.49D+00 1.84D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 1.54D-03 3.44D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 6.49D-07 6.89D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 9.82D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 1.48D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.093 8.951 186.520 6.331 -5.013 91.433 522.143 18.696 460.068 2.024 -24.066 180.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.600S 2018-02-22T19:57:07.000+01:00 -88.32251 -18.78033 -18.78003 -18.78001 -14.14520 -14.10420 -14.09513 -14.09331 -14.06935 -14.05651 -14.04312 -10.05424 -10.03119 -10.00490 -9.97959 -9.95551 -9.95432 -9.95199 -9.94544 -7.91327 -5.93289 -5.93187 -5.93029 -1.08045 -1.00174 -0.99406 -0.93452 -0.91698 -0.89806 -0.86071 -0.83188 -0.82706 -0.78015 -0.74721 -0.72606 -0.67640 -0.64807 -0.63760 -0.60699 -0.58768 -0.57435 -0.54795 -0.51873 -0.49823 -0.49441 -0.49016 -0.48390 -0.47597 -0.46182 -0.45429 -0.43702 -0.42300 -0.40403 -0.40322 -0.39766 -0.39285 -0.38295 -0.36114 -0.34398 -0.33912 -0.30834 -0.29745 -0.28736 -0.28474 -0.27517 -0.27193 -0.26752 -0.26559 -0.25685 -0.25547 -0.25454 -0.24309 -0.21878 -0.13494 -0.09734 -0.09326 -0.08310 -0.07687 -0.03247 -0.01811 -0.00210 -0.00115 0.02559 0.03410 0.04598 0.05911 0.06359 0.07132 0.09198 0.10444 0.10779 0.11388 0.12817 0.13643 0.14171 0.14637 0.17517 0.17974 0.18754 0.19681 0.21176 0.21707 0.22991 0.24621 0.25378 0.26661 0.28103 0.29164 0.29502 0.30439 0.31419 0.31665 0.32057 0.32728 0.33666 0.35545 0.35707 0.36469 0.36745 0.37655 0.38536 0.39408 0.39890 0.40476 0.41400 0.41886 0.42580 0.43798 0.44535 0.44991 0.45798 0.46302 0.47272 0.47607 0.48646 0.49689 0.51140 0.51959 0.53390 0.54329 0.54698 0.55272 0.56918 0.57596 0.58443 0.60711 0.61157 0.62280 0.62522 0.63912 0.65818 0.67404 0.68405 0.70750 0.71419 0.75580 0.76016 0.77711 0.78944 0.80618 0.81345 0.82468 0.83629 0.86186 0.87411 0.89510 0.90393 0.91759 0.92218 0.93033 0.94137 0.96026 0.97513 0.99939 1.02432 1.03091 1.03751 1.05394 1.07701 1.10685 1.12356 1.21392 1.26657 1.30349 1.30945 1.34213 1.38089 1.39622 1.40911 1.43378 1.44811 1.51802 1.73563 5.02285 5.04101 5.08525 7.34076 22.23258 22.30531 22.50723 22.53480 22.54366 22.58758 22.68034 22.74473 31.27411 31.36708 31.36902 31.41177 31.42950 31.46502 31.49077 41.41926 41.42646 41.52795 191.58063 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 S O O O N N N N N N N C C C C C C C C H H H H H H H H H 0.951307 -0.533363 -0.534593 -0.308729 -0.288923 -0.718143 -0.024970 -0.176554 -0.079670 -0.341113 -0.497155 0.427872 -0.048769 -0.322411 -0.337977 -0.241400 -0.219761 0.130601 0.247573 0.334879 0.302617 0.288330 0.290073 0.338688 0.339258 0.381949 0.312443 0.327941 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 19 S O O O N N N N N N N C C C C C C C C 0.951307 -0.533363 -0.534593 -0.308729 -0.288923 -0.040197 -0.024970 -0.176554 -0.079670 0.040836 0.143229 0.427872 -0.048769 0.012469 -0.035360 0.046930 0.070311 0.130601 0.247573 0.00000 -7.62816205e-01 -7.06620274e-01 5.05424136e-01 2.88093314e+02 8.95112654e+00 1.86519874e+02 6.33088639e+00 -5.01342742e+00 9.14331160e+01 -5.9225 -0.0008 -0.0005 0.0008 3.9461 5.2277 17.0296 32.4246 45.1302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7535 32.3176 45.1094 67.1510 78.0563 116.1735 125.9005 135.1764 145.8653 172.0677 178.7068 194.3214 215.5593 254.9200 269.5648 291.4588 311.1061 341.4418 355.8212 370.2390 392.7985 413.4861 439.8444 464.9319 484.4002 528.5090 553.8128 618.6587 632.8689 665.6391 699.0100 709.2250 734.8048 743.2686 765.4021 794.7032 806.7621 835.6447 854.3820 879.2846 890.1465 910.2791 953.1129 983.4941 990.3763 1003.7252 1011.7763 1018.7339 1061.0036 1072.2404 1088.4621 1130.6800 1163.9280 1200.4503 1224.0466 1252.5820 1273.7825 1305.8349 1328.9593 1390.4324 1398.7226 1427.5822 1477.5342 1486.5264 1533.6621 1586.2719 1593.3295 1602.9888 1667.4271 3113.0591 3163.1729 3165.7171 3196.9072 3368.2889 3401.6407 3474.9326 3532.2185 3535.8199 6.7239 4.8123 5.6422 7.0366 7.8054 1.4810 6.6601 5.2983 6.2661 1.5015 3.5911 10.1721 7.4505 5.6563 2.5254 7.8349 8.1402 5.2288 9.0382 5.1337 5.8702 3.0557 11.2704 6.0773 4.4020 5.4145 4.3589 7.1875 10.0945 11.1859 3.6330 1.3365 5.5280 5.4774 1.5429 2.0066 5.3447 5.7964 1.3718 1.4243 7.2859 3.9674 13.2230 7.5456 1.3636 10.4131 4.9080 1.3475 2.3829 1.5072 4.3971 1.3638 7.5730 1.2122 3.6283 3.9764 1.2381 1.4651 4.2022 7.6529 4.7494 3.2804 2.1057 2.2351 1.0851 7.9606 6.1207 6.5439 1.1070 1.0957 1.0912 1.0940 1.0952 1.0414 1.0430 1.0806 1.1000 1.1004 0.0011 0.0030 0.0068 0.0187 0.0280 0.0118 0.0622 0.0570 0.0786 0.0262 0.0676 0.2263 0.2040 0.2166 0.1081 0.3921 0.4642 0.3592 0.6742 0.4146 0.5336 0.3078 1.2847 0.7740 0.6086 0.8911 0.7877 1.6208 2.3821 2.9201 1.0459 0.3961 1.7586 1.7829 0.5325 0.7467 2.0496 2.3848 0.5900 0.6488 3.4014 1.9369 7.0773 4.3002 0.7880 6.1810 2.9602 0.8240 1.5805 1.0209 3.0693 1.0273 6.0447 1.0292 3.2029 3.6758 1.1836 1.4719 4.3727 8.7172 5.4746 3.9389 2.7084 2.9100 1.5037 11.8019 9.1551 9.9072 1.8134 6.2565 6.4327 6.4596 6.5949 6.9614 7.1105 7.6881 8.0858 8.1053 2.4820 2.1446 2.0708 2.4453 1.0769 35.5782 6.0176 6.2758 12.6195 74.6535 35.0971 0.5637 0.8826 3.1176 5.3376 7.3234 17.1796 31.9485 47.6384 39.2111 6.4835 1.9492 36.5532 43.8216 114.5068 25.5326 51.7071 1.1072 2.6784 8.3730 13.6190 171.3890 3.5422 25.4332 418.0423 57.7226 221.1619 88.1096 15.2196 48.1133 8.2862 58.3899 5.5931 3.8497 1.6404 12.4765 4.8638 10.6148 39.4919 24.4814 12.2670 5.9877 4.3156 1.8664 1.8242 24.9875 15.0162 17.6298 30.9608 7.7155 24.1577 1.4555 167.1452 21.3585 22.6468 153.6930 10.8306 19.0358 23.9599 138.2612 2.7243 2.8500 1.3050 34.4851 15.8718 84.6192 17.4536 27.4535 16 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.02 -0.02 -0.04 -0.07 0.22 -0.06 -0.16 -0.23 0.00 0.01 -0.01 0.00 0.00 0.08 0.08 0.26 -0.09 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.14 0.03 0.01 -0.16 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