Gaussian 09 GINC-KIMIK2019 CBGUSER 000167430 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 221.6230999999999 0 1 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14544.inp" -scrdir="/scratch/" chk=000167430.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167430 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 (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 1 2 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 13 14 14 14 10 12 13 6 10 12 13 24 12 8 9 15 16 10 17 18 11 19 20 21 22 23 14 25 26 1.7707 1.6998 1.7153 1.228 1.384 1.298 1.3678 1.4065 1.0166 1.316 1.5312 1.5286 1.0972 1.0976 1.508 1.097 1.0973 1.5205 1.0961 1.0962 1.0944 1.0947 1.0947 1.5112 1.0925 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 12 12 13 4 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 2 2 4 9 9 9 21 21 22 2 2 5 3 3 5 1 1 1 13 13 25 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 10 13 24 24 12 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 8 8 21 22 23 22 23 23 5 6 6 5 14 14 13 25 26 25 26 26 86.0026 110.6391 126.9561 114.6817 118.3623 111.7507 111.267 110.0343 109.637 109.5094 109.6045 106.6794 111.5193 110.2257 109.6005 110.5162 108.3237 106.5066 111.5074 109.8383 109.8764 109.2357 109.0495 107.2311 116.8252 119.0596 124.1152 110.2639 110.9879 111.005 108.0946 108.0789 108.3047 116.7105 114.7825 128.507 127.1207 120.1816 112.6883 107.7619 108.5001 109.1998 112.6879 109.3743 109.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 6 13 13 24 24 12 12 24 24 4 4 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 17 17 18 18 7 7 7 19 19 19 20 20 20 3 3 3 5 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 12 12 6 10 10 12 12 12 12 13 13 13 13 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 4 8 5 6 12 2 8 2 6 2 6 3 14 3 14 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 1 25 26 1 25 26 -0.0113 179.9213 179.9314 0.0022 -0.0144 0.0169 -179.912 -179.9068 0.011 0.1455 -179.9366 -0.009 -178.8822 179.937 1.0637 0.0063 -179.9129 -178.5538 58.301 -58.611 59.8872 -63.258 179.8301 -57.1441 179.7107 62.7988 178.3563 -60.4039 57.3255 -59.7794 61.4604 179.1898 56.9276 178.1674 -64.1032 -89.9251 90.0022 33.0545 -147.0182 149.3818 -30.6909 179.93 60.1787 -60.3274 58.3401 -61.4112 178.0827 -58.558 -178.3093 61.1846 -58.8172 -178.4904 59.7833 120.1435 0.4703 -121.256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5643 LenP2D= 17918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00179 0.00356 0.00388 0.00496 0.01412 0.01485 0.01707 0.02003 0.02180 0.03363 0.03594 0.03615 0.03788 0.03980 0.04098 0.04857 0.04885 0.05352 0.05565 0.05598 0.06626 0.07368 0.08190 0.08358 0.09548 0.12103 0.12217 0.12871 0.14169 0.15515 0.15998 0.16004 0.16015 0.16076 0.17639 0.20782 0.21672 0.21904 0.22017 0.22105 0.24058 0.24567 0.24989 0.25434 0.28859 0.29097 0.29610 0.29761 0.30604 0.30989 0.32157 0.33889 0.33956 0.33988 0.34005 0.34108 0.34119 0.34267 0.34276 0.34304 0.34487 0.34582 0.35228 0.43136 0.44822 0.49056 0.53143 0.58294 0.60241 0.64272 0.92473 RFO step: Lambda=-1.44495252D-07. 1 2 3 0.00142191 0.00000179 0.00000000 0.00000126 0.00000024 0.00000024 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 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 3.59074 3.49829 3.49587 2.37196 2.65720 2.51004 2.63970 2.64192 1.94155 2.51074 2.93527 2.92002 2.09553 2.09245 2.83361 2.09441 2.08878 2.91666 2.09617 2.09516 2.08838 2.09056 2.09007 2.89975 2.07840 2.07772 1.46519 2.00382 2.21462 2.05619 2.01229 1.96616 1.95237 1.91527 1.90611 1.90979 1.91619 1.86191 1.98879 1.90448 1.91645 1.91701 1.86207 1.87125 1.96416 1.90754 1.90573 1.91347 1.91294 1.85690 1.98380 2.11940 2.17998 1.94296 1.93869 1.93793 1.88115 1.88114 1.87928 2.07549 2.00572 2.20197 2.20871 2.05014 2.02433 2.01963 1.84840 1.85052 1.90963 1.90884 1.92482 0.00947 -3.13412 3.13995 -0.00346 0.01075 -0.01357 3.13011 2.88985 -0.24969 -0.23681 2.90683 -0.02085 3.12253 3.10614 -0.03367 -0.00289 3.13672 -3.10524 1.02843 -1.01784 1.05487 -1.09465 -3.14092 -0.98039 -3.12991 1.10701 -3.13482 -1.00459 1.02008 -1.00860 1.12164 -3.13688 1.02931 -3.12363 -1.09897 -1.06753 2.07183 1.07515 -2.06867 3.09778 -0.04605 -3.13747 1.04924 -1.04152 1.01883 -1.07765 3.11478 -1.01328 -3.10976 1.08267 -3.11142 1.08629 -1.02378 0.02856 -2.05692 2.11619 0.00001 0.00007 -0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00005 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 0.00009 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00001 -0.00009 0.00009 0.00015 -0.00004 -0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00003 0.00011 0.00019 0.00009 -0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00002 -0.00003 -0.00003 0.00007 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00006 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00008 -0.00010 -0.00008 -0.00015 0.00012 0.00000 0.00001 0.00010 -0.00033 0.00010 0.00004 0.00018 -0.00027 0.00042 -0.00003 -0.00021 -0.00037 0.00070 0.00053 0.00032 -0.00006 -0.00057 -0.00095 0.00000 0.00015 -0.00021 -0.00017 -0.00013 -0.00020 -0.00016 -0.00012 -0.00020 -0.00016 -0.00012 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00023 0.00072 0.00023 0.00072 0.00019 0.00068 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00053 0.00077 0.00064 0.00086 0.00111 0.00097 -0.00002 0.00008 -0.00004 0.00002 -0.00004 0.00001 -0.00005 0.00003 0.00004 0.00008 0.00007 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00002 0.00000 0.00004 0.00004 -0.00005 0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00000 0.00002 -0.00014 0.00004 -0.00006 0.00011 0.00000 0.00007 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00024 -0.00004 -0.00020 0.00003 -0.00009 0.00006 0.00018 0.00004 -0.00015 0.00002 0.00003 -0.00014 -0.00012 -0.00040 -0.00015 -0.00009 -0.00037 0.00030 0.00059 -0.00134 -0.00141 -0.00059 -0.00067 0.00016 -0.00028 -0.00057 -0.00101 0.00026 0.00033 0.00052 0.00044 0.00037 0.00048 0.00040 0.00033 0.00049 0.00041 0.00035 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00221 -0.00252 -0.00217 -0.00248 -0.00204 -0.00235 0.00011 0.00010 0.00012 0.00010 0.00009 0.00011 0.00008 0.00008 0.00009 0.00166 0.00147 0.00162 0.00206 0.00188 0.00202 0.00009 0.00027 0.00004 0.00001 -0.00008 -0.00003 -0.00002 0.00007 0.00002 0.00012 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00011 -0.00006 0.00011 -0.00007 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00010 0.00005 -0.00008 0.00005 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00009 -0.00006 0.00015 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00022 -0.00003 -0.00020 0.00005 0.00000 -0.00004 0.00011 -0.00011 -0.00003 0.00002 0.00004 -0.00004 -0.00046 -0.00030 -0.00011 0.00010 -0.00064 0.00072 0.00056 -0.00154 -0.00178 0.00010 -0.00013 0.00047 -0.00034 -0.00114 -0.00195 0.00026 0.00049 0.00031 0.00027 0.00025 0.00028 0.00024 0.00021 0.00029 0.00025 0.00023 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00198 -0.00180 -0.00194 -0.00177 -0.00185 -0.00167 0.00008 0.00007 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00219 0.00225 0.00225 0.00293 0.00299 0.00299 3.59083 3.49856 3.49592 2.37197 2.65713 2.51001 2.63967 2.64199 1.94157 2.51086 2.93533 2.92001 2.09553 2.09245 2.83358 2.09439 2.08878 2.91667 2.09617 2.09517 2.08838 2.09057 2.09007 2.89974 2.07844 2.07769 1.46520 2.00394 2.21456 2.05630 2.01222 1.96617 1.95238 1.91528 1.90606 1.90980 1.91620 1.86192 1.98869 1.90453 1.91637 1.91707 1.86212 1.87129 1.96413 1.90755 1.90573 1.91348 1.91295 1.85690 1.98371 2.11935 2.18013 1.94297 1.93868 1.93791 1.88115 1.88115 1.87928 2.07572 2.00569 2.20178 2.20876 2.05014 2.02429 2.01974 1.84829 1.85049 1.90965 1.90889 1.92478 0.00901 -3.13443 3.13984 -0.00337 0.01011 -0.01285 3.13066 2.88831 -0.25147 -0.23670 2.90670 -0.02037 3.12219 3.10500 -0.03562 -0.00263 3.13721 -3.10493 1.02870 -1.01759 1.05515 -1.09441 -3.14070 -0.98010 -3.12965 1.10724 -3.13488 -1.00464 1.02003 -1.00862 1.12162 -3.13690 1.02931 -3.12363 -1.09897 -1.06950 2.07003 1.07322 -2.07044 3.09594 -0.04772 -3.13739 1.04931 -1.04143 1.01891 -1.07758 3.11487 -1.01321 -3.10970 1.08275 -3.10923 1.08854 -1.02153 0.03149 -2.05393 2.11919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.008757 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547436e-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 1 2 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 13 14 14 14 10 12 13 6 10 12 13 24 12 8 9 15 16 10 17 18 11 19 20 21 22 23 14 25 26 1.9001 1.8512 1.8499 1.2552 1.4061 1.3283 1.3969 1.398 1.0274 1.3286 1.5533 1.5452 1.1089 1.1073 1.4995 1.1083 1.1053 1.5434 1.1092 1.1087 1.1051 1.1063 1.106 1.5345 1.0998 1.0995 -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 = 0.0001|-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 10 6 12 12 13 4 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 2 2 4 9 9 9 21 21 22 2 2 5 3 3 5 1 1 1 13 13 25 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 10 13 24 24 12 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 8 8 21 22 23 22 23 23 5 6 6 5 14 14 13 25 26 25 26 26 83.9491 114.8106 126.8882 117.8111 115.2956 112.6529 111.8628 109.737 109.2122 109.4228 109.7894 106.6795 113.949 109.1187 109.8046 109.8368 106.6888 107.2149 112.5379 109.2941 109.1902 109.6336 109.6033 106.3924 113.6635 121.4329 124.9035 111.3235 111.0785 111.0352 107.7817 107.7811 107.6748 118.917 114.9191 126.1638 126.5498 117.4644 115.9857 115.7164 105.9056 106.027 109.4139 109.3687 110.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 10 10 10 6 6 13 13 24 24 12 12 24 24 4 4 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 17 17 18 18 7 7 7 19 19 19 20 20 20 3 3 3 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 12 12 6 10 10 12 12 12 12 13 13 13 13 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 4 8 5 6 12 2 8 2 6 2 6 3 14 3 14 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 1 25 26 1 25 0.5426 -179.5721 179.906 -0.1984 0.616 -0.7775 179.3418 165.5764 -14.3064 -13.5679 166.5493 -1.1945 178.908 177.9684 -1.9291 -0.1658 179.721 -177.9172 58.9245 -58.318 60.4396 -62.7187 -179.9612 -56.1722 -179.3304 63.427 -179.6122 -57.5585 58.4461 -57.7884 64.2654 -179.7301 58.9752 -178.971 -62.9664 -61.1648 118.707 61.6018 -118.5263 177.4899 -2.6383 -179.764 60.1169 -59.6746 58.3747 -61.7445 178.464 -58.0567 -178.1759 62.0326 -178.2711 62.24 -58.6583 1.6362 -117.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.6230999999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.145082 0.000000 3.039530 4.661830 0.000000 6.750328 2.562316 4.355645 0.000000 3.667852 2.631078 2.360271 3.568605 0.000000 5.431849 2.562519 2.982154 1.384025 2.417459 0.000000 8.983360 3.551601 7.272597 3.318256 5.828062 4.445018 0.000000 8.560739 2.766461 6.571800 2.480783 5.105635 3.659974 1.531228 0.000000 10.498428 4.887517 8.770313 4.669286 7.295797 5.889522 1.528636 2.525745 0.000000 7.109286 1.699810 5.069431 1.297997 3.661078 2.206072 2.512479 1.507955 3.867324 0.000000 11.141550 5.941402 9.639478 5.736010 8.219769 6.879053 2.520466 3.879439 1.520459 5.032287 0.000000 4.856346 1.715333 2.972108 2.235419 1.367834 1.315954 4.593190 3.811172 6.057902 2.329206 7.046216 0.000000 2.655475 3.995274 1.228008 4.385813 1.406482 3.034201 6.992525 6.287892 8.490057 4.792027 9.371994 2.482416 0.000000 1.770695 5.000871 2.378552 5.823663 2.429285 4.505752 8.200586 7.533984 9.685339 6.077540 10.525162 3.753873 1.511162 0.000000 8.548588 3.273380 7.185462 3.707759 5.541483 4.581869 1.097219 2.167876 2.158909 2.762681 2.759109 4.458597 6.761701 7.836854 0.000000 8.808548 3.965233 7.021155 3.122601 5.883905 4.244491 1.097609 2.163105 2.160415 2.735217 2.738184 4.633476 6.899371 8.181134 1.760667 0.000000 8.941571 2.844651 7.091378 3.305926 5.380311 4.318733 2.170118 1.096968 2.761108 2.153312 4.184631 4.205147 6.659848 7.785350 2.528765 3.074363 0.000000 9.191607 3.623708 6.930089 2.641175 5.736894 3.965536 2.162403 1.097290 2.754080 2.125647 4.158828 4.395438 6.804313 8.135870 3.072275 2.510964 1.758233 0.000000 10.811922 4.938438 9.176857 5.171588 7.497544 6.333536 2.162303 2.770939 1.096145 4.175291 2.147440 6.322583 8.777266 9.887691 2.500675 3.067798 2.553361 3.105440 0.000000 11.021312 5.413677 9.044064 4.758001 7.749012 6.085630 2.162826 2.747024 1.096196 4.144591 2.145093 6.440165 8.879426 10.159727 3.067124 2.520298 3.070092 2.519244 1.764955 0.000000 12.218067 6.878950 10.680561 6.677187 9.235953 7.871740 3.471070 4.679034 2.159215 5.955333 1.094423 8.047919 10.410686 11.564481 3.759336 3.745412 4.850055 4.828174 2.473914 2.472494 0.000000 10.833885 5.823117 9.614988 6.007959 8.062535 7.008520 2.781581 4.208767 2.168523 5.202376 1.094704 7.002101 9.243649 10.287256 2.568508 3.091013 4.418681 4.728513 2.504602 3.064286 1.772104 0.000000 11.045548 6.233710 9.488527 5.654170 8.298888 6.784637 2.783015 4.192531 2.168736 5.177736 1.094705 7.109612 9.342101 10.551347 3.127212 2.547414 4.736790 4.362863 3.066056 2.500611 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70723 -88.14835 -18.76488 -14.08327 -14.04193 -14.03626 -10.03506 -10.01337 -9.97420 -9.97345 -9.91996 -9.90165 -9.89550 -9.88258 -9.18768 -7.75604 -7.01400 -6.99911 -6.99882 -5.77662 -5.77273 -5.76734 -1.00451 -0.99071 -0.91391 -0.81754 -0.80054 -0.77996 -0.73677 -0.68190 -0.67802 -0.61175 -0.60176 -0.57264 -0.53279 -0.52065 -0.50779 -0.47359 -0.45282 -0.43636 -0.43131 -0.41888 -0.40804 -0.39691 -0.39156 -0.37671 -0.37527 -0.36895 -0.34737 -0.32217 -0.31800 -0.30489 -0.29961 -0.29206 -0.28298 -0.27367 -0.26757 -0.26666 -0.23755 -0.23048 -0.21462 -0.08757 -0.04907 -0.04022 -0.00893 0.01788 0.04609 0.06725 0.07706 0.09072 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97388 1.01198 1.08735 0.91817 1.79978 1.79820 1.79034 0.22757 0.22772 0.22815 0.88559 0.86561 0.76840 0.89120 0.84603 0.67083 0.74102 1.22737 0.97738 1.00669 1.08983 0.82436 1.79361 1.80321 1.80277 0.21057 0.20893 0.20900 0.65064 0.77576 0.77050 0.28015 0.65780 0.64608 1.13253 0.85913 0.98310 0.84103 1.31744 1.03620 1.02777 0.40289 0.26875 0.25767 1.15998 0.82999 0.91147 0.77213 0.87272 1.00305 0.98857 0.01695 0.23632 0.21126 1.15911 0.83113 0.82909 0.70072 0.97336 1.08746 1.08119 0.09772 0.31215 0.30225 1.15991 0.83010 0.90459 0.75281 0.92920 0.95120 0.99271 0.05317 0.20085 0.22430 1.17428 0.81423 0.72910 0.59539 0.87105 0.89279 0.90693 0.05350 0.14304 0.16611 1.17422 0.81417 0.72490 0.63932 0.83921 0.93331 0.92214 0.06297 0.16972 0.16517 1.17425 0.81428 0.72687 0.58744 0.86322 0.90793 0.90619 0.07272 0.14604 0.14961 1.17442 0.81374 0.78261 0.48903 0.95297 0.82485 0.83354 -0.07942 0.21331 0.19824 1.17421 0.81434 0.72634 0.67251 0.91510 0.90235 0.90733 0.20654 0.18330 0.19380 1.17430 0.81409 0.78615 0.36105 0.87779 0.87984 0.87902 0.01807 0.18132 0.20043 1.17448 0.81415 0.79133 0.19811 0.86437 0.82343 0.81829 0.06986 0.07547 0.09643 1.17423 0.81410 0.72560 0.83480 0.92044 0.91687 0.85127 0.19560 0.20816 0.13097 0.51802 0.27985 0.51583 0.25249 0.51534 0.25873 0.51117 0.24196 0.51946 0.28122 0.51865 0.27410 0.51561 0.26283 0.51531 0.27320 0.51490 0.26742 0.49481 0.17779 0.51730 0.23010 0.50709 0.19126 2.6178 -3.7489 -5.9921 7.5374 -93.5320 -103.3063 -97.5533 4.4167 14.1326 -2.2514 4.5985 -5.1758 0.5773 4.4167 14.1326 -2.2514 117.0416 45.4869 8.7257 26.5910 20.7791 -58.3918 15.7711 9.5194 -6.1657 -1.0011 -7535.7199 -619.2693 -439.7279 -166.2411 277.0906 -133.3703 12.7440 60.2256 18.2505 -1403.3784 -1305.8578 -176.8730 10.8969 25.9753 -22.1045 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 0 221.6230999999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170333 0.000000 4.075994 4.791958 0.000000 6.613284 2.676769 4.339691 0.000000 3.006491 2.805808 2.370670 3.625291 0.000000 5.421534 2.694200 2.968739 1.406132 2.430397 0.000000 8.523376 3.453807 7.380587 3.611022 5.987771 4.709754 0.000000 8.020476 2.927570 6.635177 2.508384 5.310400 3.740070 1.553278 0.000000 10.007037 4.893010 8.876289 4.902131 7.500984 6.122178 1.545205 2.566686 0.000000 6.658588 1.851216 5.158662 1.328258 3.849120 2.304112 2.559686 1.499480 3.918615 0.000000 10.734710 5.827162 9.798882 6.117880 8.404986 7.236021 2.568676 3.948753 1.543433 5.127362 0.000000 4.347734 1.849937 2.986080 2.276301 1.396867 1.328628 4.738989 3.958940 6.231984 2.475334 7.232948 0.000000 2.914709 4.144877 1.255188 4.408654 1.398044 3.032702 7.125693 6.431962 8.649983 4.936912 9.539105 2.500044 0.000000 1.900140 5.237389 2.388875 5.896749 2.487780 4.537869 8.407070 7.783424 9.938040 6.306823 10.754430 3.833241 1.534482 0.000000 7.992922 3.065745 7.378603 4.037891 5.725101 4.903404 1.108907 2.192188 2.181038 2.826585 2.795403 4.624196 6.949954 8.098832 0.000000 8.532256 3.732267 7.066520 3.549341 5.935696 4.576496 1.107277 2.184186 2.184553 2.785352 2.809845 4.718232 6.935303 8.249253 1.777801 0.000000 8.221148 3.175959 7.215284 3.210086 5.683775 4.332420 2.183739 1.108313 2.794886 2.145856 4.230794 4.402790 6.893783 8.164006 2.536066 3.095316 0.000000 8.755855 3.833907 6.903748 2.577583 5.905303 3.967191 2.190400 1.105335 2.799552 2.102890 4.242098 4.511154 6.887803 8.322162 3.105204 2.540847 1.781924 0.000000 10.171225 5.046194 9.312482 5.284598 7.768039 6.492592 2.179623 2.784914 1.109244 4.200897 2.182456 6.519144 8.995718 10.237876 2.537620 3.096999 2.553664 3.111432 0.000000 10.603728 5.481302 9.074356 4.932936 7.930298 6.259106 2.177880 2.790191 1.108711 4.182745 2.181668 6.593194 8.990518 10.362346 3.093752 2.531661 3.122876 2.565900 1.775897 0.000000 11.792450 6.833044 10.839142 7.025047 9.453040 8.207760 3.531907 4.762314 2.200901 6.056667 1.105122 8.254367 10.597037 11.826599 3.813005 3.823280 4.915234 4.923094 2.529131 2.526394 0.000000 10.363601 5.650104 9.844722 6.420797 8.266416 7.408047 2.837849 4.276117 2.198683 5.307279 1.106279 7.204086 9.455857 10.562377 2.611195 3.178130 4.451678 4.809499 2.547671 3.108517 1.786582 0.000000 10.786533 6.040320 9.614228 6.129554 8.415777 7.199326 2.833607 4.277092 2.197939 5.289520 1.106018 7.267562 9.446596 10.679391 3.154048 2.622989 4.800985 4.471993 3.108704 2.548037 1.786364 1.786088 0.000000 2.355103 2.874720 3.229804 4.349479 1.027426 3.308975 6.251705 5.671985 7.738863 4.305201 8.574548 2.084713 2.058551 2.549772 5.817740 6.305599 5.912576 6.402898 7.917718 8.287333 9.619997 8.308983 8.659777 0.000000 2.442467 5.956426 2.717607 6.398271 3.191643 5.013951 9.164386 8.399391 10.675902 6.913866 11.584200 4.462190 2.164770 1.099842 8.911382 9.051037 8.720854 8.871929 10.927783 11.048765 12.638144 11.431695 11.543788 3.295977 0.000000 2.443972 5.867012 2.693523 6.474786 3.211872 5.130209 8.860836 8.374939 10.405329 6.910426 11.112684 4.488116 2.163923 1.099483 8.545453 8.584905 8.853522 8.900539 10.794493 10.829232 12.203715 10.910758 10.940822 3.311655 1.804701 0.000000 1.2619896 0.1790302 0.1639050 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5614 LenP2D= 17740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.94D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1408.33596598449 -1407.80255308101 0.533412903486 -1408.41894202579 -0.616388944785 -1408.69294641508 -0.274004389286 -1408.69707737337 -0.004130958288 -1408.70787916208 -0.010801788714 -1408.70872306968 -0.000843907602 -1408.70900823712 -0.000285167440 -1408.70901687374 -0.000008636615 -1408.70901968988 -0.000002816141 -1408.70910168578 -0.000081995898 -1408.70910179383 -0.000000108048 -1408.70910172875 0.000000065080 -1408.70910190601 -0.000000177268 -1408.70910192129 -0.000000015271 -1408.70910192299 -0.000000001702 -1408.70910192301 -0.000000000018 -1408.70910192301 -0.000000000005 -1408.70910192303 -0.000000000016 -1408.70910192 19 1.405108851064e+03 -5.419321444035e+03 1.557202753241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02991501e+00 -1.47494859e+00 -2.35747631e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022110475 -0.023476321 0.028285704 0.009738481 -0.054095434 -0.057951867 0.006465341 0.025725981 0.022464558 -0.007767570 0.019814315 0.021064123 -0.021027465 -0.000803640 0.001462765 -0.023991824 0.015050154 0.021509515 0.003796427 0.001176959 -0.000733439 -0.009089146 0.005284892 0.003671308 -0.001587547 -0.001574861 0.001966987 0.077910407 0.014782787 -0.006748821 0.005210126 -0.001614277 0.000618838 -0.023235542 0.012448815 0.017642825 -0.000337035 -0.012988028 -0.016639460 0.010924532 0.009143272 -0.028099442 -0.002529586 -0.006900671 -0.001281044 -0.001967450 0.001825475 0.005279402 0.000782945 -0.002168213 -0.005748233 0.001057272 0.004468092 0.002593768 0.001070167 -0.000164684 -0.008240360 0.001508928 0.007799829 -0.000133026 0.007565202 -0.001548144 0.000481641 -0.001670275 -0.007179969 -0.000145584 -0.000691104 0.000530501 0.006994761 -0.005740425 -0.003813119 -0.001761946 -0.000446809 -0.004510609 -0.005727219 -0.003837577 0.002786897 -0.000825754 0.077910407 0.016630308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.74857309929 -1408.74860885715 -0.000035757855 -1408.74860820937 0.000000647775 -1408.74860912206 -0.000000912690 -1408.74860918867 -0.000000066602 -1408.74860923353 -0.000000044868 -1408.74860923443 -0.000000000895 -1408.74860923454 -0.000000000109 -1408.74860923458 -0.000000000046 -1408.74860923458 0.000000000010 -1408.74860923 10 1.403814510610e+03 -5.380697728980e+03 1.538716866822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22402 0.97431 1.01164 1.08570 0.92636 1.80164 1.78659 1.79893 0.22768 0.22899 0.22806 0.90503 0.71295 0.86998 0.97270 0.67036 0.90040 0.74110 1.22726 0.97894 1.00644 1.08968 0.87295 1.79134 1.79729 1.80580 0.21159 0.21038 0.20972 0.61156 0.69165 0.79197 0.35686 0.56113 0.84966 1.13258 0.85909 0.98463 0.85672 1.29823 1.03951 1.02096 0.41573 0.23589 0.32236 1.16003 0.83000 0.91192 0.78336 0.85317 1.08942 0.89398 0.02593 0.23348 0.26816 1.15912 0.83116 0.82694 0.70998 0.95724 1.04794 1.12460 0.08250 0.23088 0.39027 1.16001 0.83003 0.91110 0.76572 0.91788 1.00870 0.91524 0.07219 0.15454 0.27268 1.17433 0.81426 0.72738 0.61342 0.86600 0.89001 0.89179 0.06629 0.14100 0.15956 1.17424 0.81418 0.72383 0.66030 0.83389 0.93647 0.91482 0.06919 0.16155 0.14887 1.17430 0.81430 0.72499 0.60654 0.85259 0.90118 0.89838 0.07375 0.14730 0.14302 1.17467 0.81377 0.78343 0.50937 0.93021 0.77948 0.78799 -0.08973 0.12925 0.27079 1.17426 0.81437 0.72451 0.68758 0.90947 0.89564 0.89662 0.21031 0.18786 0.19179 1.17453 0.81413 0.78284 0.41485 0.84139 0.84523 0.84364 0.02756 0.12131 0.24511 1.17454 0.81420 0.79429 0.22220 0.86715 0.84563 0.76967 0.08932 0.04175 0.12846 1.17447 0.81399 0.73579 0.83743 0.93175 0.73397 0.93013 0.18719 0.09476 0.22818 0.51287 0.28987 0.51232 0.26793 0.50768 0.26530 0.50638 0.24713 0.51382 0.29047 0.51356 0.28361 0.51093 0.26833 0.51057 0.27840 0.51052 0.27471 0.47824 0.18105 0.50310 0.19330 0.50325 0.19344 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 Cl S O N N N C C C C C C C C H H H H H H H H H H H H -0.069162 0.194691 -0.165705 -0.049446 -0.360634 -0.008093 -0.344028 -0.437343 -0.336364 -0.089244 -0.692404 -0.110598 0.252795 -0.667665 0.197260 0.219752 0.227014 0.246494 0.195710 0.202821 0.220733 0.211035 0.214769 0.340706 0.303601 0.303306 0.00000 6.55314030e-01 -1.57995541e+00 -4.87171944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6656 -4.0158 -1.2383 4.5205 -79.5439 -110.6194 -97.4454 4.2710 0.5051 -2.6344 16.3257 -14.7498 -1.5759 4.2710 0.5051 -2.6344 17.4875 65.7700 97.5255 35.3214 27.1846 27.3402 12.3591 27.8912 30.5416 14.5196 -6664.9551 -972.6792 -424.5847 -184.0053 -341.1856 -164.9755 -75.0728 -320.9230 -80.7719 -1474.5505 -1268.8739 -229.9048 -90.2046 -107.1305 -50.5814 0 -1408.7486092 5.65E-9 3.501E-5 12.1377242,-10.9661125,-1.1716117,3.1753871,0.3755376,-1.9585903 C01 [X(C8H12Cl1N3O1S1)] 0.655314 -1.5799554 -0.4871719 @ -0.000050068 -0.000028576 0.000007300 -0.000072021 -0.000001249 -0.000013789 -0.000036469 0.000012633 0.000018041 -0.000028634 -0.000001949 -0.000074758 0.000029286 0.000131300 -0.000025328 -0.000006759 0.000047317 0.000053425 0.000006252 0.000002779 0.000008813 -0.000003907 -0.000000638 0.000008679 -0.000001277 0.000001537 0.000004568 0.000069723 0.000052306 0.000063292 0.000000118 0.000001906 0.000001054 0.000029994 -0.000138476 -0.000011407 0.000115309 -0.000044358 0.000031056 0.000008564 -0.000008617 -0.000060352 0.000002306 0.000000997 -0.000004647 -0.000003763 -0.000001397 0.000002027 0.000000144 0.000003966 0.000002896 0.000001690 0.000004535 -0.000001461 0.000001945 0.000004593 0.000000049 -0.000000930 0.000003789 0.000004409 0.000000083 0.000001868 0.000000363 -0.000000278 -0.000001388 -0.000003194 -0.000002805 -0.000002352 0.000001313 -0.000020213 -0.000023502 -0.000013906 -0.000008568 -0.000000332 0.000006792 -0.000029721 -0.000016692 -0.000005235 221.6230999999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000167430 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.6230999999999 0 1 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15421.inp" -scrdir="/scratch/" chk=000167430-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167430 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 (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| 0.000167 0.000051 0.140068 0.032854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.269863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.4177552666 180 408 180 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 221.6230999999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170333 0.000000 4.075994 4.791958 0.000000 6.613284 2.676769 4.339691 0.000000 3.006491 2.805807 2.370670 3.625291 0.000000 5.421534 2.694200 2.968739 1.406131 2.430397 0.000000 8.523376 3.453808 7.380587 3.611023 5.987772 4.709754 0.000000 8.020475 2.927570 6.635177 2.508385 5.310400 3.740070 1.553278 0.000000 10.007037 4.893010 8.876289 4.902131 7.500983 6.122178 1.545205 2.566686 0.000000 6.658587 1.851216 5.158662 1.328259 3.849120 2.304112 2.559687 1.499480 3.918614 0.000000 10.734709 5.827162 9.798881 6.117880 8.404986 7.236020 2.568676 3.948753 1.543433 5.127362 0.000000 4.347734 1.849937 2.986080 2.276301 1.396867 1.328628 4.738990 3.958940 6.231984 2.475334 7.232948 0.000000 2.914709 4.144877 1.255188 4.408655 1.398044 3.032703 7.125693 6.431962 8.649983 4.936912 9.539105 2.500044 0.000000 1.900140 5.237388 2.388875 5.896748 2.487780 4.537869 8.407069 7.783424 9.938039 6.306823 10.754429 3.833241 1.534481 0.000000 7.992923 3.065746 7.378603 4.037892 5.725101 4.903404 1.108906 2.192189 2.181037 2.826585 2.795403 4.624196 6.949954 8.098832 0.000000 8.532255 3.732267 7.066520 3.549342 5.935697 4.576496 1.107277 2.184187 2.184552 2.785352 2.809844 4.718232 6.935303 8.249252 1.777800 0.000000 8.221148 3.175959 7.215284 3.210086 5.683775 4.332419 2.183740 1.108313 2.794886 2.145856 4.230794 4.402790 6.893783 8.164006 2.536066 3.095317 0.000000 8.755854 3.833907 6.903748 2.577584 5.905303 3.967191 2.190400 1.105335 2.799551 2.102890 4.242097 4.511154 6.887804 8.322161 3.105204 2.540847 1.781924 0.000000 10.171225 5.046195 9.312482 5.284598 7.768039 6.492591 2.179623 2.784914 1.109243 4.200897 2.182456 6.519145 8.995718 10.237875 2.537620 3.096999 2.553664 3.111431 0.000000 10.603728 5.481302 9.074356 4.932937 7.930299 6.259105 2.177880 2.790191 1.108711 4.182745 2.181668 6.593195 8.990518 10.362346 3.093751 2.531661 3.122877 2.565900 1.775897 0.000000 11.792450 6.833044 10.839142 7.025048 9.453040 8.207760 3.531907 4.762314 2.200902 6.056667 1.105122 8.254368 10.597038 11.826599 3.813005 3.823280 4.915234 4.923094 2.529131 2.526394 0.000000 10.363600 5.650104 9.844721 6.420797 8.266416 7.408046 2.837849 4.276117 2.198683 5.307279 1.106279 7.204086 9.455857 10.562376 2.611194 3.178130 4.451678 4.809498 2.547671 3.108517 1.786582 0.000000 10.786533 6.040321 9.614228 6.129555 8.415777 7.199326 2.833607 4.277092 2.197939 5.289520 1.106018 7.267562 9.446596 10.679391 3.154047 2.622989 4.800986 4.471993 3.108704 2.548038 1.786364 1.786089 0.000000 2.355103 2.874720 3.229803 4.349478 1.027425 3.308975 6.251705 5.671985 7.738862 4.305200 8.574547 2.084713 2.058551 2.549771 5.817740 6.305599 5.912576 6.402898 7.917718 8.287333 9.619997 8.308983 8.659777 0.000000 2.442467 5.956425 2.717607 6.398271 3.191643 5.013951 9.164387 8.399391 10.675902 6.913866 11.584200 4.462190 2.164770 1.099843 8.911383 9.051037 8.720854 8.871929 10.927783 11.048765 12.638144 11.431694 11.543788 3.295977 0.000000 2.443972 5.867011 2.693522 6.474786 3.211872 5.130209 8.860835 8.374939 10.405328 6.910426 11.112684 4.488115 2.163921 1.099483 8.545453 8.584904 8.853521 8.900539 10.794492 10.829231 12.203714 10.910757 10.940822 3.311655 1.804702 0.000000 C8H12ClN3OS 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 0 221.6230999999999 AuxInfo=1/0/N:11,9,7,8,14,13,10,12,1,5,4,6,3,2/CRV:6.3,7.3,8.3,11.2,12.2,13.1/rA:26ClSO1N2NN2CCCC3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;;s7;s7;s2s4s8;s9;s2s5s6;s3s5;s1s13;s7;s7;s8;s8;s9;s9;s11;s11;s11;s5;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2619896 0.1790302 0.1639050 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= 6786 NPrTT= 33224 LenC2= 5614 LenP2D= 17740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.94D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1408.39431120423 -1407.61695241495 0.777358789280 -1408.36609133904 -0.749138924095 -1408.73214053956 -0.366049200512 -1408.73139085732 0.000749682236 -1408.74657690136 -0.015186044037 -1408.74735467360 -0.000777772244 -1408.74842257834 -0.001067904740 -1408.74849829840 -0.000075720058 -1408.74851506513 -0.000016766727 -1408.74851895946 -0.000003894337 -1408.74860444273 -0.000085483265 -1408.74860446735 -0.000000024624 -1408.74860444648 0.000000020867 -1408.74860460055 -0.000000154066 -1408.74860463840 -0.000000037850 -1408.74860463915 -0.000000000753 -1408.74860463925 -0.000000000092 -1408.74860463926 -0.000000000019 -1408.74860463926 0.000000000005 -1408.74860464 20 1.403814539574e+03 -5.380698011730e+03 1.538717112250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662861. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 3.19D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 2.65D+02 3.02D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 1.32D+00 1.91D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 1.57D-03 6.71D-03. 52 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 2.77D-07 5.54D-05. 11 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 3.36D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 7.03D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.94D-15 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.938 -2.064 136.923 -11.634 9.172 84.341 307.445 -8.860 345.879 -31.177 42.876 140.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT968.500S Sat Sep 9 18:36:56 2017 -100.72363 -88.14057 -18.77443 -14.08177 -14.04701 -14.04489 -10.04517 -10.02303 -9.98933 -9.98648 -9.92689 -9.90964 -9.90305 -9.88956 -9.20223 -7.74174 -7.02774 -7.01504 -7.01375 -5.76292 -5.75981 -5.75331 -0.99179 -0.96487 -0.90007 -0.80272 -0.78191 -0.74798 -0.72911 -0.68078 -0.67548 -0.61489 -0.60242 -0.56534 -0.53201 -0.51541 -0.48682 -0.45783 -0.45496 -0.43561 -0.41568 -0.40673 -0.39907 -0.39346 -0.39126 -0.37578 -0.37351 -0.36345 -0.34463 -0.32318 -0.31588 -0.30259 -0.30091 -0.30043 -0.29234 -0.28313 -0.26863 -0.26703 -0.24240 -0.23196 -0.22227 -0.09305 -0.06271 -0.05386 -0.05026 -0.00675 0.01472 0.06224 0.07605 0.08386 0.08780 0.11336 0.11859 0.12039 0.12748 0.13642 0.14562 0.15960 0.16046 0.17054 0.17305 0.17463 0.18019 0.19096 0.20167 0.21844 0.22882 0.23311 0.23986 0.25420 0.26041 0.26298 0.26817 0.28247 0.29020 0.29784 0.30624 0.31732 0.32631 0.34338 0.35440 0.35718 0.37315 0.38006 0.38703 0.40089 0.41506 0.41959 0.44571 0.44825 0.47829 0.47923 0.49787 0.51022 0.51798 0.53392 0.55559 0.56664 0.57048 0.58078 0.58895 0.60206 0.62689 0.64737 0.65654 0.68312 0.68828 0.73328 0.75003 0.76648 0.78615 0.81453 0.83696 0.85813 0.87092 0.87789 0.90085 0.92400 0.96523 0.96596 0.98425 1.01346 1.02803 1.05145 1.06112 1.06769 1.09223 1.09589 1.12978 1.14320 1.17454 1.19040 1.28163 1.30036 1.38732 1.43044 1.47989 1.63460 5.07451 5.08476 5.18029 5.86608 5.88660 5.90237 7.42716 8.67541 22.36761 22.39421 22.41807 22.53798 22.54049 22.60478 22.65237 22.65523 31.42609 31.44584 31.51590 41.50714 191.68855 217.55454 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 Cl S O N N N C C C C C C C C H H H H H H H H H H H H -0.069183 0.194765 -0.165743 -0.049432 -0.360677 -0.008049 -0.344046 -0.437337 -0.336359 -0.089297 -0.692413 -0.110725 0.252937 -0.667652 0.197267 0.219754 0.227015 0.246493 0.195708 0.202820 0.220735 0.211038 0.214772 0.340721 0.303592 0.303297 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 Cl S O N N N C C C C C C C C -0.069183 0.194765 -0.165743 -0.049432 -0.019956 -0.008049 0.072975 0.036171 0.062169 -0.089297 -0.045868 -0.110725 0.252937 -0.060763 0.00000 5.26688403e-01 -1.67555335e+00 -2.79957323e-01 2.11937688e+02 -2.06420888e+00 1.36923327e+02 -1.16344397e+01 9.17227635e+00 8.43408328e+01 -4.7873 -3.3413 -0.0006 0.0008 0.0015 1.2502 5.8687 28.1395 34.4731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.1921 28.0535 34.4596 64.5169 73.0275 89.5985 95.1277 113.5549 169.7810 189.6422 220.6806 237.0798 286.2329 321.3129 342.2714 381.6002 433.0185 465.8405 533.7311 543.7433 556.5174 586.8356 595.9000 676.0579 703.4397 728.8066 733.8644 789.2702 807.4665 882.0682 897.2066 902.3295 920.7067 994.6391 1003.4541 1062.0788 1071.8891 1106.0514 1116.1244 1152.4568 1177.0649 1200.4804 1217.1630 1255.8094 1259.4082 1278.7770 1290.7500 1320.8404 1348.8864 1392.1014 1416.2703 1444.5075 1466.7737 1467.2564 1476.6927 1478.2132 1488.1695 1500.7488 1506.2026 1637.3318 2967.3736 2975.5650 2977.7197 2986.5091 3011.0386 3038.9406 3065.0856 3071.2950 3074.0483 3076.7317 3154.4179 3454.4333 9.0978 7.1008 6.0417 3.3641 2.2000 2.7491 4.5033 2.4613 7.9929 4.6369 3.1055 1.2098 6.9422 4.7651 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