Gaussian 09 GINC-KIMIK2068 CBGUSER 000184547 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 245.64449999999988 0 1 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26826.inp" -scrdir="/scratch/" chk=000184547.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 000184547 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 12 12 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 12.0000000 12.0000000 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 0 0 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 R27 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 12 13 14 16 16 16 13 6 9 15 8 15 18 12 15 23 8 8 9 10 11 13 17 14 19 16 20 21 14 22 24 25 26 1.7246 1.7345 1.7459 1.2074 1.409 1.4494 1.0191 1.4942 1.4019 1.014 1.3217 1.4899 1.4139 1.3999 1.3963 1.3925 1.088 1.3924 1.0899 1.5192 1.1166 1.1166 1.408 1.0914 1.1013 1.1013 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 15 12 12 15 2 8 8 9 4 4 6 2 2 7 7 7 13 9 9 14 5 5 5 16 16 20 1 1 10 11 11 13 3 3 4 12 12 12 24 24 25 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 18 18 15 23 23 8 9 10 10 6 7 7 7 11 11 13 17 17 14 19 19 16 20 21 20 21 21 10 14 14 13 22 22 4 5 5 24 25 26 25 26 26 94.5757 124.2914 115.5042 120.2045 124.3528 114.3124 121.3348 110.1825 110.2573 129.8354 119.9073 124.9679 119.2826 115.7495 109.2351 128.794 121.971 117.4532 121.6792 120.8676 118.2205 120.9823 120.7972 114.9261 107.2378 107.2418 109.7585 109.7586 107.6424 118.7229 118.3709 122.9062 119.5417 120.6217 119.8366 122.8044 125.8126 111.383 112.1393 112.1389 111.156 105.0937 108.004 108.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 15 15 18 18 8 8 18 18 15 15 15 23 23 23 12 12 23 23 2 2 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 17 17 9 9 19 19 5 5 5 20 20 20 21 21 21 1 1 10 10 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 6 9 9 8 8 8 8 15 15 15 15 12 12 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 8 7 11 6 7 6 7 3 5 3 5 16 20 21 16 20 21 3 4 3 4 4 7 4 6 4 6 2 11 2 11 13 17 13 17 14 19 14 19 1 14 1 14 13 22 13 22 24 25 26 24 25 26 24 25 26 11 22 11 22 -0.0015 0.0011 -179.9996 0.0348 -179.9693 -179.9783 0.0177 0.025 -179.997 -179.9613 0.0167 0.0136 122.3241 -122.3001 179.9806 -57.7089 57.6669 -0.0238 179.999 -179.9886 0.0342 179.9975 0.0014 -179.9969 -0.0006 0.0037 -180.0 -0.0006 -179.9998 179.9989 -0.0003 -179.9994 0.0001 0.0012 -179.9992 -179.9999 0.0011 -0.0008 -179.9998 179.9991 -0.0011 -0.0004 179.9994 0.0009 -179.999 179.9999 0.0 -58.988 58.9835 179.9977 -179.929 -61.9575 59.0567 61.9582 179.9297 -59.056 179.9998 -0.0003 0.0001 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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= 7750 NPrTT= 38590 LenC2= 6598 LenP2D= 21148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00446 0.00513 0.00958 0.01038 0.01298 0.01417 0.01456 0.01572 0.01644 0.01665 0.01847 0.01947 0.02055 0.02093 0.02098 0.02141 0.02155 0.02164 0.03725 0.04497 0.05506 0.05519 0.05913 0.07105 0.09946 0.13253 0.15133 0.16000 0.16000 0.16001 0.16014 0.16030 0.16042 0.16352 0.19330 0.22103 0.22423 0.22805 0.24190 0.24421 0.24977 0.25001 0.25101 0.25474 0.26218 0.29292 0.30386 0.31477 0.31915 0.31982 0.32118 0.33527 0.33543 0.33846 0.34304 0.34696 0.34853 0.35262 0.37621 0.39296 0.42231 0.42545 0.43938 0.44427 0.44598 0.45335 0.45809 0.46314 0.47781 0.50320 0.59704 0.94742 RFO step: Lambda=-2.62196907D-06. 1 2 3 0.00195690 0.00000374 0.00000000 0.00000179 0.00000070 0.00000070 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 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 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 3.44704 3.47265 3.40889 2.37008 2.65050 2.71085 1.92938 2.80666 2.63851 1.93129 2.54406 2.78527 2.69404 2.68177 2.66819 2.64769 2.06922 2.66363 2.06719 2.90978 2.09717 2.09718 2.67724 2.06622 2.07918 2.07922 2.09031 1.61550 2.21891 2.00419 2.06009 2.23332 1.98800 2.06186 1.88651 1.94247 2.25362 2.08709 2.14300 2.07695 2.06324 1.91705 2.24696 2.11918 2.06259 2.13673 2.08387 2.07507 2.11560 2.09252 2.03664 1.88073 1.88072 1.89605 1.89610 1.86676 2.07270 2.06978 2.14071 2.08174 2.10552 2.09593 2.14397 2.20456 1.93464 1.95418 1.95415 1.87783 1.87526 1.90077 1.90070 -0.00008 0.00010 -3.14156 0.00143 -3.14041 -3.14097 0.00038 0.00333 3.14010 -3.13744 -0.00067 0.00096 2.13812 -2.13626 -3.14085 -1.00369 1.00512 -0.00171 -3.13827 3.14010 0.00354 3.14141 0.00005 -3.14134 0.00002 0.00023 3.14159 -0.00008 3.14157 3.14153 -0.00001 -3.14153 0.00012 0.00004 -3.14149 -3.14155 0.00004 -0.00003 3.14157 3.14157 -0.00003 -0.00008 3.14150 0.00003 -3.14157 -3.14156 0.00002 -1.05381 1.05359 3.14143 3.10021 -1.07557 1.01227 1.07539 -3.10039 -1.01255 3.14158 0.00000 0.00000 -3.14159 -0.00005 -0.00012 0.00008 0.00016 -0.00009 0.00033 -0.00001 -0.00007 -0.00011 0.00008 0.00003 0.00003 0.00022 -0.00012 0.00029 0.00011 0.00016 -0.00013 0.00003 -0.00006 -0.00007 -0.00007 0.00029 0.00008 0.00005 0.00004 0.00008 -0.00012 0.00009 -0.00001 -0.00008 -0.00012 0.00008 0.00003 0.00022 -0.00009 0.00000 0.00009 0.00013 -0.00003 -0.00010 0.00009 0.00011 -0.00020 0.00018 -0.00010 -0.00008 0.00003 0.00001 -0.00004 -0.00031 0.00005 0.00007 0.00013 0.00011 -0.00003 0.00016 0.00013 -0.00029 0.00019 -0.00008 -0.00011 0.00011 -0.00006 -0.00005 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00011 0.00015 -0.00013 0.00013 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00012 -0.00015 0.00014 -0.00013 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00278 0.00089 0.00016 -0.00036 0.00029 -0.00002 0.00017 -0.00006 0.00008 -0.00022 0.00031 0.00016 -0.00009 0.00019 0.00013 0.00018 -0.00012 0.00005 -0.00007 -0.00010 -0.00010 0.00025 0.00011 0.00003 0.00003 0.00012 0.00034 0.00021 -0.00001 -0.00020 0.00027 -0.00005 -0.00021 0.00072 0.00004 0.00006 -0.00010 0.00008 0.00033 -0.00041 -0.00068 0.00075 -0.00007 0.00036 -0.00024 -0.00012 0.00000 0.00014 -0.00014 -0.00020 -0.00001 0.00005 0.00006 0.00006 0.00006 0.00028 0.00016 -0.00044 0.00025 -0.00011 -0.00014 0.00005 0.00010 -0.00015 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00018 -0.00010 0.00015 0.00022 -0.00187 0.00232 -0.00221 0.00198 0.00005 -0.00002 0.00007 -0.00037 -0.00044 -0.00035 0.00183 -0.00254 0.00227 -0.00210 0.00008 0.00001 -0.00009 -0.00002 -0.00007 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00010 0.00013 0.00013 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00107 -0.00064 -0.00018 0.00013 0.00063 -0.00002 -0.00008 -0.00007 0.00008 0.00012 -0.00007 0.00040 -0.00023 0.00043 0.00011 0.00026 -0.00020 0.00003 -0.00017 -0.00011 -0.00011 0.00042 0.00012 0.00008 0.00009 0.00010 -0.00073 0.00009 0.00007 -0.00017 -0.00042 0.00027 0.00015 0.00047 -0.00040 -0.00002 0.00042 0.00063 -0.00037 -0.00026 0.00092 -0.00021 -0.00071 0.00042 -0.00026 -0.00016 0.00011 -0.00006 -0.00005 -0.00090 -0.00024 -0.00018 0.00051 0.00053 0.00037 0.00046 0.00043 -0.00089 0.00065 -0.00024 -0.00041 0.00035 -0.00004 -0.00031 0.00012 0.00011 0.00033 -0.00031 -0.00012 -0.00014 0.00002 -0.00002 -0.00001 0.00014 0.00015 0.00009 0.00009 -0.00001 0.00058 0.00004 0.00063 0.00062 0.00047 0.00069 0.00032 0.00016 0.00039 0.00035 -0.00026 0.00067 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00019 -0.00009 0.00059 0.00036 0.00046 -0.00041 -0.00064 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00171 0.00026 -0.00001 -0.00023 0.00092 -0.00004 0.00009 -0.00014 0.00016 -0.00011 0.00024 0.00056 -0.00032 0.00061 0.00025 0.00044 -0.00032 0.00008 -0.00024 -0.00021 -0.00020 0.00066 0.00023 0.00011 0.00012 0.00022 -0.00040 0.00031 0.00006 -0.00037 -0.00016 0.00022 -0.00006 0.00119 -0.00036 0.00004 0.00032 0.00071 -0.00004 -0.00067 0.00024 0.00053 -0.00077 0.00078 -0.00050 -0.00028 0.00011 0.00008 -0.00019 -0.00110 -0.00025 -0.00012 0.00057 0.00059 0.00043 0.00075 0.00058 -0.00133 0.00089 -0.00034 -0.00055 0.00040 0.00007 -0.00046 0.00011 0.00011 0.00035 -0.00027 -0.00015 -0.00016 0.00003 -0.00004 -0.00002 -0.00003 0.00004 0.00024 0.00032 -0.00188 0.00290 -0.00216 0.00261 0.00067 0.00044 0.00076 -0.00006 -0.00028 0.00004 0.00218 -0.00280 0.00293 -0.00205 0.00007 -0.00001 -0.00009 -0.00002 -0.00007 0.00000 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00017 -0.00007 0.00069 0.00049 0.00059 -0.00045 -0.00065 -0.00055 0.00000 0.00000 0.00000 0.00000 3.44648 3.47094 3.40915 2.37007 2.65027 2.71177 1.92934 2.80675 2.63838 1.93144 2.54395 2.78551 2.69460 2.68145 2.66880 2.64793 2.06966 2.66331 2.06727 2.90954 2.09696 2.09698 2.67790 2.06645 2.07929 2.07934 2.09052 1.61510 2.21921 2.00425 2.05973 2.23316 1.98822 2.06180 1.88770 1.94211 2.25366 2.08741 2.14370 2.07691 2.06257 1.91729 2.24749 2.11840 2.06337 2.13623 2.08358 2.07518 2.11568 2.09233 2.03554 1.88048 1.88060 1.89662 1.89669 1.86720 2.07344 2.07036 2.13938 2.08263 2.10518 2.09538 2.14437 2.20463 1.93418 1.95429 1.95426 1.87817 1.87499 1.90061 1.90054 -0.00006 0.00006 -3.14158 0.00139 -3.14037 -3.14073 0.00070 0.00145 -3.14019 -3.13960 0.00195 0.00163 2.13856 -2.13550 -3.14090 -1.00397 1.00516 0.00047 -3.14107 -3.14015 0.00149 3.14147 0.00004 -3.14144 0.00000 0.00016 -3.14159 -0.00004 3.14159 3.14155 -0.00001 -3.14156 0.00010 0.00004 -3.14149 -3.14158 0.00003 -0.00003 3.14157 3.14157 -0.00004 -0.00009 3.14149 0.00004 -3.14156 -3.14157 0.00002 -1.05378 1.05343 3.14136 3.10090 -1.07508 1.01286 1.07494 -3.10104 -1.01310 3.14158 -0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000098 0.007866 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.228075e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 12 13 14 16 16 16 13 6 9 15 8 15 18 12 15 23 8 8 9 10 11 13 17 14 19 16 20 21 14 22 24 25 26 1.8241 1.8376 1.8039 1.2542 1.4026 1.4345 1.021 1.4852 1.3962 1.022 1.3463 1.4739 1.4256 1.4191 1.4119 1.4011 1.095 1.4095 1.0939 1.5398 1.1098 1.1098 1.4167 1.0934 1.1003 1.1003 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 8 8 15 12 12 15 2 8 8 9 4 4 6 2 2 7 7 7 13 9 9 14 5 5 5 16 16 20 1 1 10 11 11 13 3 3 4 12 12 12 24 24 25 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 18 18 15 23 23 8 9 10 10 6 7 7 7 11 11 13 17 17 14 19 19 16 20 21 20 21 21 10 14 14 13 22 22 4 5 5 24 25 26 25 26 26 92.5614 127.1339 114.8314 118.0347 127.96 113.904 118.136 108.0891 111.2956 129.1228 119.5816 122.7847 119.0003 118.215 109.839 128.7412 121.4199 118.1777 122.4256 119.3967 118.8926 121.2149 119.8925 116.6911 107.7578 107.7574 108.6359 108.6388 106.9577 118.7567 118.5898 122.6535 119.2747 120.6376 120.0877 122.8404 126.3122 110.8467 111.9663 111.9646 107.5916 107.4447 108.906 108.902 -DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 15 15 18 18 8 8 18 18 15 15 15 23 23 23 12 12 23 23 2 2 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 17 17 9 9 19 19 5 5 5 20 20 20 21 21 21 1 1 10 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 6 9 9 8 8 8 8 15 15 15 15 12 12 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 8 7 11 6 7 6 7 3 5 3 5 16 20 21 16 20 21 3 4 3 4 4 7 4 6 4 6 2 11 2 11 13 17 13 17 14 19 14 19 1 14 1 14 13 22 13 22 24 25 26 24 25 26 24 25 26 11 22 11 -0.0048 0.0055 -179.998 0.0817 -179.9321 -179.9645 0.0217 0.1906 -180.0858 -179.7619 -0.0382 0.0549 122.505 -122.3989 -179.9572 -57.5071 57.589 -0.0978 -179.8097 -180.0853 0.2029 179.9893 0.003 -179.9857 0.0011 0.0132 -180.0 -0.0047 179.9984 179.9963 -0.0006 -179.9965 0.007 0.0023 -179.9943 -179.9978 0.0025 -0.0016 179.9987 179.9988 -0.0019 -0.0046 179.9947 0.002 -179.9987 -179.9983 0.0011 -60.3788 60.3665 179.9908 177.629 -61.6257 57.9987 61.6153 -177.6395 -58.0151 179.999 -0.0003 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 245.64449999999988 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197872 0.000000 7.932625 4.510479 0.000000 5.633830 3.896581 2.335567 0.000000 7.435170 6.031593 2.324698 2.355380 0.000000 6.358041 1.734489 2.796530 2.422190 4.354150 0.000000 3.975728 2.583314 4.381633 2.501738 4.841336 2.382824 0.000000 5.303765 2.517414 2.901222 1.409008 3.699335 1.321745 1.489899 0.000000 4.471325 1.745855 5.151225 3.694795 6.044495 2.557268 1.413886 2.382771 0.000000 2.687330 3.925629 5.302874 3.079683 5.176759 3.728157 1.399912 2.617579 2.435692 0.000000 3.992276 2.837611 6.537081 4.934240 7.286572 3.943198 2.457475 3.713707 1.396256 2.851330 0.000000 8.896636 7.234275 2.962535 3.790167 1.494196 5.507690 6.291553 5.059168 7.436130 6.670937 8.717905 0.000000 1.724623 4.474959 6.630687 4.458998 6.563435 4.747604 2.386703 3.826389 2.746883 1.392530 2.419600 8.057471 0.000000 2.695236 4.075415 7.176057 5.238129 7.505367 4.858093 2.803463 4.274953 2.393134 2.460029 1.392433 8.988552 1.407953 0.000000 7.050563 4.693336 1.207430 1.449392 1.401923 2.985303 3.868202 2.527291 4.909701 4.528386 6.230580 2.561658 5.908278 6.649982 0.000000 9.864365 7.187466 2.677254 4.372115 2.540424 5.471552 6.790126 5.388471 7.738137 7.434435 9.098442 1.519154 8.822758 9.581169 2.933808 0.000000 2.839115 4.757224 5.202389 2.868501 4.608340 4.208977 2.177912 2.933825 3.433851 1.088014 3.939175 6.083337 2.162769 3.442670 4.241791 7.025620 0.000000 4.982221 4.557737 3.230759 1.019053 2.509409 3.286206 2.604362 2.064040 3.976044 2.676671 5.036808 4.002121 4.057283 5.062846 2.150658 4.882145 2.143733 0.000000 4.858652 3.080745 7.248038 5.854798 8.208342 4.518825 3.446015 4.549630 2.168865 3.941161 1.089850 9.604992 3.415316 2.163472 7.074674 9.873699 5.029025 6.049117 0.000000 9.178303 7.878478 3.725463 4.359829 2.113802 6.174902 6.812782 5.658039 7.998280 7.084732 9.242407 1.116571 8.448446 9.438463 3.262068 2.168273 6.424390 4.443996 10.153935 0.000000 9.179008 7.878184 3.725454 4.359805 2.113851 6.174525 6.812925 5.657946 7.998297 7.085154 9.242541 1.116566 8.448923 9.438802 3.261978 2.168271 6.424966 4.444161 10.153990 1.802540 0.000000 2.828645 4.990350 8.267042 6.314558 8.558477 5.910539 3.894488 5.365840 3.392887 3.436187 2.162939 10.046664 2.168556 1.091430 7.733875 10.666532 4.326107 6.090681 2.506379 10.476244 10.476634 0.000000 6.865630 6.387670 3.217447 2.504792 1.013972 4.812220 4.799456 3.913366 6.119966 4.853735 7.250640 2.123278 6.199234 7.279204 2.114711 3.436572 4.113330 2.229903 8.240577 2.442794 2.442605 8.288487 0.000000 9.825431 6.766238 2.401557 4.285169 2.833011 5.094798 6.578825 5.149231 7.429472 7.327143 8.800320 2.186688 8.693925 9.364549 2.884040 1.101272 7.015180 4.905615 9.524590 3.103603 2.545709 10.450707 3.772888 0.000000 9.824792 6.766577 2.401576 4.285194 2.832971 5.095248 6.578683 5.149333 7.429458 7.326749 8.800188 2.186681 8.693476 9.364221 2.884139 1.101269 7.014668 4.905469 9.524538 2.545698 3.103595 10.450331 3.773002 1.748489 0.000000 10.887787 8.241284 3.740967 5.450982 3.481011 6.537007 7.882408 6.483218 8.830463 8.499941 10.192665 2.169541 9.890787 10.670478 4.020692 1.094797 8.049767 5.912081 10.961972 2.509067 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4.904027 2.102106 0.000000 4.966861 3.143313 7.371921 5.871195 8.201449 4.631831 3.470043 4.582306 2.188866 3.956290 1.093909 9.638862 3.432173 2.172626 7.122824 10.104088 5.050546 6.037202 0.000000 8.959392 8.005866 3.814526 4.332655 2.107817 6.217255 6.738804 5.657307 7.985234 6.920914 9.196450 1.109774 8.273595 9.323621 3.282585 2.166715 6.214387 4.345050 10.148246 0.000000 8.965324 8.007361 3.814335 4.334227 2.107816 6.217870 6.742140 5.659211 7.988296 6.925443 9.200259 1.109780 8.278638 9.328313 3.282031 2.166758 6.219285 4.347800 10.151847 1.783716 0.000000 2.912523 5.076376 8.349114 6.313203 8.483428 6.012011 3.929389 5.388931 3.428710 3.452787 2.180156 9.968273 2.180783 1.093396 7.733087 10.774314 4.336499 6.058855 2.511921 10.347014 10.352038 0.000000 6.657531 6.390805 3.244113 2.428755 1.021993 4.752373 4.651175 3.826683 6.006372 4.647029 7.108224 2.116708 5.985651 7.098156 2.083208 3.471233 3.888169 2.099895 8.121173 2.436565 2.437052 8.099802 0.000000 9.937290 7.148196 2.608681 4.428145 2.884434 5.356425 6.763353 5.374963 7.700954 7.436297 9.068846 2.202031 8.824181 9.571934 3.035299 1.100255 7.064065 4.984673 9.847096 3.099800 2.538621 10.656546 3.824881 0.000000 9.931802 7.146341 2.608792 4.426444 2.884330 5.355528 6.759860 5.372784 7.697605 7.431927 9.064811 2.202026 8.819298 9.567201 3.035735 1.100277 7.059615 4.982131 9.843211 2.538627 3.099841 10.651504 3.824475 1.773978 0.000000 10.820826 8.596412 3.946486 5.523648 3.482636 6.769612 7.977166 6.643843 9.028511 8.484499 10.371979 2.150354 9.884274 10.758824 4.129134 1.106142 7.957241 5.892976 11.207538 2.451458 2.451616 11.833758 4.257303 1.795213 1.795186 0.000000 0.6459902 0.2093403 0.1584210 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= 189 189 189 189 189 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 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= 7750 NPrTT= 38590 LenC2= 6567 LenP2D= 21008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1483.30577698706 -1483.06575769875 0.240019288313 -1483.50638291041 -0.440625211662 -1483.56355991802 -0.057177007610 -1483.64545771775 -0.081897799731 -1483.66825918162 -0.022801463874 -1483.67119172015 -0.002932538527 -1483.67171418633 -0.000522466177 -1483.67177688761 -0.000062701286 -1483.67178149769 -0.000004610072 -1483.67197719352 -0.000195695829 -1483.67197715039 0.000000043126 -1483.67197727598 -0.000000125592 -1483.67197749828 -0.000000222302 -1483.67197753819 -0.000000039909 -1483.67197754103 -0.000000002842 -1483.67197754155 -0.000000000517 -1483.67197754155 0.000000000004 -1483.67197754155 -0.000000000005 -1483.67197754 19 1.479146323140e+03 -5.969438375042e+03 1.770634948473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43944558e-01 -1.80139925e+00 4.69762649e-04 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 6 6 1 1 1 1 1 1 1 1 1 1 0.020164177 -0.042364053 -0.000017254 0.010473451 0.043797815 0.000012253 -0.019058618 0.062295859 -0.000015260 -0.002556393 0.009843156 0.000010362 -0.007936041 0.008349023 0.000013967 -0.029865654 0.003040203 0.000008683 -0.018698890 0.002712814 0.000002042 0.011906997 -0.027284453 -0.000007317 0.003429267 -0.009163486 -0.000003327 -0.002448833 -0.000131548 0.000002336 0.005763293 0.007231126 0.000002328 0.005461851 -0.013285974 -0.000003970 -0.011039583 0.019779364 0.000007594 0.007825160 -0.000062544 -0.000001200 0.029559512 -0.065158373 -0.000012268 -0.000825056 0.015084132 -0.000004543 -0.000745444 -0.005264348 -0.000002908 -0.001156244 -0.001355134 0.000000647 0.002460668 0.001835559 -0.000000162 -0.000363813 0.001786326 0.004144828 -0.000358855 0.001781941 -0.004141712 0.001586380 -0.000678812 -0.000000585 0.005758229 -0.003680856 0.000005431 -0.001292480 -0.001643461 0.000912129 -0.001291791 -0.001643128 -0.000912469 -0.006751292 -0.005821148 0.000000376 0.065158373 0.014931764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1483.68810700395 -1483.68816133315 -0.000054329193 -1483.68813169321 0.000029639937 -1483.68816490933 -0.000033216118 -1483.68816646345 -0.000001554126 -1483.68816348114 0.000002982317 -1483.68816361910 -0.000000137963 -1483.68816344145 0.000000177650 -1483.68816373769 -0.000000296245 -1483.68816376150 -0.000000023810 -1483.68816376243 -0.000000000929 -1483.68816376275 -0.000000000317 -1483.68816376276 -0.000000000012 -1483.68816376275 0.000000000010 -1483.68816376 14 1.478357660190e+03 -5.931990235040e+03 1.752325256954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717851 -88.131176 -18.732084 -14.054526 -14.034860 -14.026947 -10.038071 -9.998133 -9.986872 -9.961464 -9.952595 -9.949427 -9.948333 -9.943676 -9.942539 -9.885169 -9.196849 -7.731180 -7.022692 -7.008780 -7.008548 -5.754481 -5.749311 -5.740885 -0.967482 -0.900864 -0.862432 -0.836510 -0.825089 -0.779505 -0.725946 -0.711061 -0.693346 -0.661685 -0.612473 -0.598583 -0.568298 -0.546340 -0.529095 -0.513622 -0.495426 -0.455454 -0.448474 -0.431696 -0.426639 -0.418344 -0.412271 -0.402934 -0.375037 -0.369539 -0.358548 -0.354683 -0.343247 -0.336833 -0.329002 -0.321594 -0.316869 -0.305232 -0.285033 -0.277715 -0.256876 -0.250106 -0.234015 -0.217826 -0.205734 -0.200027 -0.090608 -0.062043 -0.054711 -0.030520 -0.022607 0.009872 0.022479 0.027865 0.062972 0.084837 0.085802 0.103755 0.106116 0.116047 0.129445 0.134685 0.150778 0.170438 0.177977 0.179748 0.182656 0.185863 0.189779 0.205097 0.217803 0.231498 0.233297 0.235424 0.250196 0.271738 0.275217 0.282552 0.289980 0.296900 0.304555 0.316932 0.317109 0.329325 0.334967 0.342988 0.344153 0.350033 0.360883 0.371969 0.373459 0.376035 0.386603 0.388868 0.393259 0.415290 0.424542 0.442902 0.446811 0.463132 0.480201 0.486102 0.491133 0.509051 0.527851 0.530258 0.542864 0.551294 0.564182 0.592520 0.595747 0.598577 0.626762 0.641589 0.645832 0.671632 0.679875 0.684070 0.699252 0.718067 0.751718 0.776225 0.784971 0.805322 0.823849 0.835465 0.856407 0.876146 0.911392 0.922902 0.935845 0.955601 0.970850 1.007209 1.041087 1.047021 1.062905 1.067616 1.094113 1.103540 1.105344 1.137276 1.148399 1.172846 1.188723 1.258301 1.310712 1.324971 1.391835 1.411602 1.483891 1.693555 5.073074 5.115276 5.169206 5.860686 5.893313 5.896194 7.410395 8.802899 22.247861 22.394358 22.482704 22.508513 22.533924 22.591050 22.625974 22.654770 22.665603 22.758939 31.445605 31.469868 31.530194 41.554399 191.663965 217.705797 137.016882 121.096017 29.116969 22.045004 22.046750 22.047190 15.960467 15.955365 15.956395 15.952889 15.952606 15.954022 15.960543 15.955196 15.955296 15.957211 21.398127 18.394111 20.479023 20.497702 20.497565 17.455394 17.460918 17.474224 2.325181 2.008621 2.063994 1.902700 1.988971 2.309240 1.766070 2.031671 1.629433 2.137059 1.813427 1.538342 1.490456 1.744555 1.682971 1.547011 1.502578 1.457294 1.457605 1.549419 1.034285 1.407183 1.806480 1.081802 1.201603 2.056398 2.108417 1.518031 1.415439 1.483641 1.233805 1.987430 1.141556 1.529008 2.390248 1.838977 1.387841 2.008688 1.732031 1.941884 2.449882 1.891736 1.630440 1.656968 2.357391 2.625269 1.989968 1.507330 2.199096 2.421019 1.338046 1.901863 1.781740 1.252981 1.281828 1.383396 1.256625 1.477339 1.603215 1.340967 1.343141 1.487012 0.871921 1.736860 1.860996 1.353234 1.685425 1.566054 1.531638 1.107587 1.192511 1.370273 1.374821 1.399367 1.352514 1.945176 1.971321 1.681882 1.435310 2.010708 2.219641 1.347681 1.633573 1.897994 1.947416 1.527974 2.332122 2.147258 1.901662 1.454835 1.942903 2.443141 2.649438 2.633013 1.596422 2.478706 1.594047 2.439946 2.495632 2.405750 2.113155 3.054810 2.441911 2.335920 2.766775 2.285640 2.889638 2.221948 2.774528 2.186303 2.768239 2.441785 3.125050 2.643420 2.406989 2.349359 2.455299 2.943762 2.661080 2.685883 2.874622 2.871602 2.805615 2.825510 2.872092 2.920041 3.049103 2.914025 2.915905 2.929367 2.863918 3.085830 2.532216 2.747757 2.882971 2.588616 2.702925 2.872782 2.897854 3.010863 3.155400 3.080201 3.425759 3.455073 3.012044 3.422086 4.147504 5.107381 13.833548 13.881174 13.857788 16.518573 16.516454 16.579413 29.765212 34.864706 57.409391 57.395327 57.409872 57.407276 57.405477 57.404331 57.379659 57.398740 57.393556 57.383886 80.071286 80.071887 80.068079 105.846864 495.256864 561.932689 1.478357660190D+03 PT1299.700S 2017-10-13T21:35:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N N N C C C C C C C C C C H H H H 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0.00058 0.00069 0.00263 -0.00325 -0.00214 0.00218 0.00141 0.00066 0.00001 0.00006 -0.00029 0.00062 -0.00006 0.00012 0.00011 0.00022 0.00034 0.00042 0.00058 0.00037 -0.00012 0.00037 0.00021 0.00295 0.00036 0.00088 0.00002 0.00000 0.00000 -0.00010 -0.00018 0.00000 0.00051 -0.00684 -0.00405 0.00303 -0.00575 0.00327 0.00199 0.00099 -0.00461 -0.00227 -0.00861 -0.01064 -0.02198 0.01522 -0.01631 -0.00639 -0.00223 0.00145 -0.01649 0.04025 -0.00016 0.02181 -0.02916 -0.00008 -0.00004 -0.02277 -0.06702 -0.01252 -0.00036 -0.15548 -0.14977 -0.00259 0.00009 -0.00002 0.00267 -0.00002 0.00025 0.03706 -0.00002 0.00008 -0.06844 -0.00008 0.00015 0.00008 -0.00544 -0.01766 0.00080 0.11864 -0.00034 -0.02941 0.07880 0.00434 -0.17189 0.02059 -0.24832 0.13292 0.00140 0.02884 0.49484 -0.00074 1.14652 1.37104 0.00304 -1.05653 0.07662 0.53412 0.02382 -0.06403 0.16739 -0.00252 -0.00136 0.14047 -0.01089 -0.00232 -0.00076 0.01719 0.52924 0.21937 0.05826 -0.36721 -0.11718 0.01768 0.42032 0.17965 0.21354 0.00162 -0.04256 0.02411 0.35818 0.00911 -0.96333 -0.15880 0.04139 0.33645 0.00399 0.28423 -0.00146 0.31755 -0.14357 1.10027 0.05559 0.77241 -0.08119 -0.00314 0.33034 0.00506 -0.12402 -0.05963 -0.05174 0.01584 0.34020 -0.56340 0.00265 0.00253 0.25587 -0.09548 -0.27101 -0.15835 0.00537 -0.61018 -0.22205 0.14996 0.53445 -0.69094 0.21896 -0.04281 0.62751 0.03323 -0.39428 -0.56221 0.62295 0.10187 0.02322 -0.68918 0.20899 -0.01482 2.34588 0.08575 0.01048 0.99620 -0.80234 -0.43277 -0.06001 -1.00153 -0.10324 -0.60617 -0.31097 0.04620 0.00002 0.01736 0.01034 0.00001 -0.00147 -0.00172 -0.07111 -0.02443 -0.04365 -0.00245 0.00248 -0.06937 0.00262 0.00211 -0.10899 -0.01150 -0.00619 -0.00581 -0.03227 0.01945 0.01268 0.01200 -0.01382 -0.00521 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22402 0.97466 1.01024 1.08840 0.93007 1.80035 1.78452 1.80262 0.22745 0.22872 0.22787 0.89333 0.69138 0.91580 0.91174 0.61798 0.98201 0.74115 1.22718 0.97983 1.00560 1.11194 0.85688 1.78681 1.79622 1.80958 0.21256 0.21079 0.20907 0.55230 0.67664 0.84248 0.25802 0.46917 0.88247 1.13253 0.85916 0.97720 0.85283 1.26149 1.06222 1.05831 0.38288 0.24395 0.38858 1.15910 0.83118 0.81906 0.74238 0.95599 0.96912 1.20302 0.15076 0.15790 0.49977 1.15912 0.83127 0.81682 0.71192 0.95336 0.94857 1.21274 0.14939 0.11481 0.51536 1.16029 0.82971 0.91858 0.93927 0.90844 0.93473 0.90797 0.24945 0.14372 0.33380 1.17431 0.81385 0.75055 0.43996 0.88973 0.91277 0.82180 -0.06023 -0.35340 0.22254 1.17436 0.81403 0.77412 0.23466 0.87766 0.85927 0.82644 0.04791 -0.03099 0.19346 1.17438 0.81385 0.73648 0.73405 0.93691 0.85697 0.80195 0.04636 0.02850 0.27881 1.17433 0.81401 0.74777 0.53262 0.91190 0.92734 0.79001 0.04847 0.09715 0.23835 1.17437 0.81412 0.75262 0.53483 0.91616 0.93203 0.76890 0.02930 0.08980 0.22355 1.17435 0.81433 0.73461 0.61217 0.74368 0.92419 0.94894 0.06020 0.15040 0.17179 1.17448 0.81397 0.74731 0.65523 0.92321 0.77692 0.83622 -0.02095 -0.03132 0.25042 1.17439 0.81411 0.75592 0.51929 0.94612 0.89678 0.76768 0.15560 -0.03366 0.22826 1.17449 0.81442 0.79282 0.11503 0.83226 0.86950 0.78726 0.10816 0.03852 0.15496 1.17423 0.81440 0.72781 0.67760 0.88823 0.87963 0.94552 0.16311 0.11175 0.25261 0.51326 0.25746 0.50045 0.20610 0.51249 0.23390 0.51501 0.26974 0.51501 0.26969 0.51026 0.22703 0.50290 0.21483 0.50851 0.24556 0.50851 0.24567 0.51023 0.28732 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 C C H H H H H H H H H H -0.054983 0.371305 -0.219141 -0.488277 -0.413355 -0.325961 0.388118 0.229073 -0.408263 -0.281952 -0.235666 -0.334653 -0.125490 -0.224480 0.312565 -0.634894 0.229272 0.293450 0.253612 0.215253 0.215293 0.262712 0.282268 0.245923 0.245824 0.202445 0.00000 3.24704979e-01 -1.91967866e+00 -1.16870749e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8253 -4.8793 -0.0003 4.9486 -93.8258 -109.4134 -110.9451 23.4871 -0.0010 -0.0286 10.9023 -4.6853 -6.2170 23.4871 -0.0010 -0.0286 -82.5747 -15.1889 -0.1453 -35.2643 -7.5815 -0.1179 -36.1817 -0.4312 -0.0355 0.0097 -5673.4441 -1979.0765 -130.8889 416.2758 0.8088 217.6338 -1.1099 0.9726 -1.0191 -1382.5412 -1106.7409 -364.5948 -0.4360 0.3092 33.6510 0 -1483.6881638 3.416E-9 1.981E-4 8.1055828,-3.4834137,-4.622169,17.4620863,-0.0007071,-0.0212725 C01 [X(C10H10Cl1N3O1S1)] 0.324705 -1.9196787 -0.0001169 @ -0.000009615 0.000048516 -0.000000197 -0.000172730 0.000114217 0.000001066 -0.000131118 0.000119604 0.000258128 0.000443045 -0.000016507 0.000144821 -0.000039075 0.000179714 0.000121344 0.000328236 0.000035135 0.000004031 -0.000001146 -0.000439457 -0.000002257 -0.000282524 -0.000086711 0.000033899 -0.000251049 0.000358892 -0.000003259 0.000040470 0.000537425 0.000001248 0.000357159 -0.000260714 -0.000001874 -0.000238285 -0.000169447 0.000054663 0.000114757 -0.000722236 -0.000001792 -0.000218413 0.000509800 0.000000682 -0.000288680 -0.000129146 -0.000647236 0.000254147 -0.000029079 -0.000009948 -0.000098617 -0.000120211 0.000000479 -0.000038079 0.000002663 0.000015145 0.000035544 0.000008252 -0.000000178 0.000083511 0.000036619 0.000039882 0.000054604 0.000031334 -0.000044865 0.000074292 -0.000026842 0.000000079 0.000063292 -0.000055719 0.000029123 0.000000490 0.000037444 0.000031878 -0.000000354 0.000036071 -0.000027167 -0.000079863 0.000000381 0.000002302 245.64449999999988 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184547 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.64449999999988 0 1 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27321.inp" -scrdir="/scratch/" chk=000184547-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 000184547 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 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000752 0.000200 0.013294 0.005006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.788392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.6191655340 196 448 196 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 245.64449999999988 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394366 0.000000 8.026984 4.650572 0.000000 5.680967 3.965361 2.362672 0.000000 7.338414 6.115900 2.365693 2.330855 0.000000 6.518718 1.837646 2.830467 2.413414 4.354350 0.000000 4.100998 2.651800 4.422805 2.478734 4.780968 2.420960 0.000000 5.396299 2.593388 2.962084 1.402584 3.686309 1.346261 1.473903 0.000000 4.608535 1.803909 5.237235 3.696726 6.027060 2.631980 1.425624 2.393959 0.000000 2.783786 4.011183 5.327811 3.051937 5.067094 3.777113 1.419129 2.612647 2.458420 0.000000 4.109672 2.904400 6.631899 4.935041 7.252106 4.037006 2.474806 3.731036 1.411944 2.862398 0.000000 8.741801 7.382537 3.056741 3.776555 1.485219 5.564523 6.247251 5.079318 7.454520 6.546515 8.711273 0.000000 1.824092 4.572294 6.676729 4.442265 6.455990 4.825189 2.419673 3.836905 2.784519 1.401096 2.438628 7.930579 0.000000 2.794238 4.166041 7.255798 5.235442 7.435463 4.955872 2.836226 4.296037 2.429723 2.472293 1.409532 8.920533 1.416735 0.000000 7.056744 4.798950 1.254193 1.434518 1.396240 2.997576 3.849331 2.540538 4.934441 4.481504 6.251882 2.589691 5.875222 6.649586 0.000000 9.876053 7.498263 2.852423 4.461480 2.575131 5.668375 6.896664 5.546314 7.927118 7.460168 9.276559 1.539787 8.861244 9.694070 3.048121 0.000000 2.889078 4.857643 5.215442 2.852795 4.477860 4.258361 2.208928 2.944444 3.468068 1.094986 3.956769 5.914859 2.160597 3.451802 4.183547 6.993895 0.000000 4.991144 4.620843 3.248600 1.020986 2.444816 3.285166 2.571595 2.052415 3.962378 2.624754 5.012325 3.921887 4.011176 5.030304 2.115896 4.904027 2.102106 0.000000 4.966861 3.143313 7.371921 5.871195 8.201448 4.631831 3.470043 4.582305 2.188866 3.956290 1.093909 9.638862 3.432173 2.172627 7.122824 10.104088 5.050546 6.037202 0.000000 8.959392 8.005866 3.814526 4.332655 2.107817 6.217255 6.738804 5.657307 7.985235 6.920914 9.196450 1.109774 8.273596 9.323622 3.282585 2.166715 6.214387 4.345050 10.148246 0.000000 8.965324 8.007361 3.814335 4.334227 2.107816 6.217871 6.742141 5.659211 7.988296 6.925443 9.200260 1.109780 8.278638 9.328313 3.282031 2.166758 6.219285 4.347799 10.151847 1.783715 0.000000 2.912522 5.076376 8.349113 6.313203 8.483427 6.012010 3.929389 5.388930 3.428709 3.452787 2.180155 9.968272 2.180782 1.093396 7.733087 10.774314 4.336499 6.058855 2.511921 10.347014 10.352038 0.000000 6.657531 6.390805 3.244113 2.428755 1.021993 4.752373 4.651176 3.826683 6.006372 4.647029 7.108225 2.116709 5.985651 7.098156 2.083208 3.471233 3.888169 2.099895 8.121173 2.436566 2.437052 8.099801 0.000000 9.937290 7.148196 2.608681 4.428145 2.884434 5.356426 6.763353 5.374963 7.700954 7.436297 9.068847 2.202032 8.824182 9.571935 3.035299 1.100255 7.064066 4.984673 9.847096 3.099800 2.538622 10.656545 3.824881 0.000000 9.931802 7.146341 2.608792 4.426444 2.884330 5.355528 6.759860 5.372785 7.697605 7.431926 9.064811 2.202027 8.819298 9.567201 3.035735 1.100277 7.059615 4.982131 9.843210 2.538627 3.099841 10.651504 3.824476 1.773978 0.000000 10.820826 8.596411 3.946486 5.523647 3.482636 6.769612 7.977166 6.643844 9.028511 8.484498 10.371980 2.150354 9.884275 10.758824 4.129133 1.106142 7.957241 5.892976 11.207538 2.451457 2.451616 11.833757 4.257303 1.795213 1.795186 0.000000 C10H10ClN3OS 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 0 245.64449999999988 AuxInfo=1/0/N:16,12,14,11,10,13,7,9,8,15,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:26ClSO1NNN2C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s1s10;s11s13;s3s4s5;s12;s10;s4;s11;s12;s12;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6459903 0.2093403 0.1584210 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= 7750 NPrTT= 38590 LenC2= 6567 LenP2D= 21008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1483.33126092855 -1482.79072451635 0.540536412202 -1483.39682040054 -0.606095884191 -1483.63682799409 -0.240007593547 -1483.64263679324 -0.005808799146 -1483.68295009246 -0.040313299221 -1483.68766030059 -0.004710208129 -1483.68806262718 -0.000402326590 -1483.68814760473 -0.000084977558 -1483.68816284319 -0.000015238459 -1483.68816676338 -0.000003920190 -1483.68814903135 0.000017732037 -1483.68814607831 0.000002953032 -1483.68814972124 -0.000003642931 -1483.68814972114 0.000000000104 -1483.68814978695 -0.000000065806 -1483.68814980023 -0.000000013288 -1483.68814980077 -0.000000000539 -1483.68814980086 -0.000000000085 -1483.68814980090 -0.000000000039 -1483.68814980089 0.000000000010 -1483.68814980 21 1.478357465449e+03 -5.931989539505e+03 1.752324758721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201019. 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= 19306 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= 1.06D-14 1.23D-09 XBig12= 5.36D+02 1.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 1.98D+02 3.59D+00. 78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 1.53D+00 1.93D-01. 78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 1.59D-03 5.93D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 7.27D-07 1.21D-04. 17 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 9.33D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 6.47D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.050 3.574 193.676 -0.045 0.045 69.749 391.960 29.336 449.240 -0.131 0.186 105.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.800S 2017-10-13T21:41:10.000+02:00 -100.71787 -88.13118 -18.73210 -14.05453 -14.03487 -14.02695 -10.03809 -9.99814 -9.98688 -9.96147 -9.95260 -9.94943 -9.94832 -9.94368 -9.94254 -9.88516 -9.19687 -7.73118 -7.02271 -7.00880 -7.00857 -5.75448 -5.74931 -5.74088 -0.96749 -0.90087 -0.86244 -0.83651 -0.82510 -0.77951 -0.72595 -0.71106 -0.69334 -0.66169 -0.61247 -0.59859 -0.56830 -0.54634 -0.52910 -0.51363 -0.49544 -0.45546 -0.44848 -0.43170 -0.42664 -0.41835 -0.41227 -0.40293 -0.37504 -0.36954 -0.35855 -0.35469 -0.34325 -0.33683 -0.32900 -0.32159 -0.31687 -0.30524 -0.28503 -0.27772 -0.25688 -0.25011 -0.23402 -0.21783 -0.20574 -0.20003 -0.09061 -0.06204 -0.05472 -0.03053 -0.02261 0.00987 0.02247 0.02787 0.06297 0.08483 0.08580 0.10376 0.10612 0.11605 0.12945 0.13469 0.15077 0.17044 0.17798 0.17975 0.18266 0.18587 0.18978 0.20510 0.21780 0.23148 0.23329 0.23544 0.25024 0.27174 0.27521 0.28257 0.28999 0.29688 0.30456 0.31694 0.31711 0.32932 0.33496 0.34298 0.34414 0.35002 0.36087 0.37197 0.37344 0.37604 0.38658 0.38889 0.39324 0.41528 0.42453 0.44289 0.44678 0.46309 0.48020 0.48609 0.49110 0.50902 0.52784 0.53023 0.54285 0.55128 0.56416 0.59252 0.59572 0.59855 0.62674 0.64158 0.64581 0.67160 0.67985 0.68406 0.69923 0.71804 0.75172 0.77617 0.78498 0.80533 0.82385 0.83547 0.85641 0.87614 0.91140 0.92290 0.93586 0.95560 0.97086 1.00720 1.04109 1.04701 1.06291 1.06761 1.09413 1.10355 1.10535 1.13735 1.14839 1.17287 1.18872 1.25831 1.31070 1.32497 1.39183 1.41161 1.48391 1.69355 5.07303 5.11525 5.16917 5.86068 5.89334 5.89619 7.41037 8.80287 22.24786 22.39434 22.48270 22.50853 22.53392 22.59105 22.62599 22.65477 22.66560 22.75893 31.44560 31.46986 31.53019 41.55438 191.66396 217.70578 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 C C H H H H H H H H H H -0.055016 0.371359 -0.219103 -0.488265 -0.413308 -0.325884 0.388035 0.229020 -0.408244 -0.281946 -0.235710 -0.334584 -0.125507 -0.224459 0.312428 -0.634780 0.229294 0.293441 0.253629 0.215227 0.215266 0.262718 0.282286 0.245892 0.245793 0.202418 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 Cl S O N N N C C C C C C C C C C -0.055016 0.371359 -0.219103 -0.194825 -0.131022 -0.325884 0.388035 0.229020 -0.408244 -0.052652 0.017919 0.095909 -0.125507 0.038259 0.312428 0.059323 0.00000 -4.51096254e-01 -1.89392738e+00 -1.91766916e-03 2.32050468e+02 3.57408959e+00 1.93676046e+02 -4.45140374e-02 4.51906505e-02 6.97492591e+01 -111.0299 -43.2422 -5.7924 -2.2062 0.0004 0.0008 0.0024 5.1371 35.2977 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 -111.0177 -43.1179 35.2211 63.6801 66.3968 90.3846 143.6491 153.6401 235.3591 240.0195 251.0787 279.7665 298.1302 305.1865 316.9665 360.1225 401.5932 417.6040 437.7761 502.9113 517.8902 551.1828 560.6215 566.2077 641.1944 691.8381 696.8186 704.4532 732.2410 764.2625 797.2128 810.0526 831.9884 847.4888 914.4428 949.1616 952.7632 1028.2115 1071.8750 1073.6190 1104.7826 1141.0988 1141.2534 1153.9436 1217.4227 1253.7971 1289.2019 1289.6265 1342.4926 1388.6784 1401.5233 1401.7711 1421.1452 1463.6300 1471.6256 1484.4344 1487.0674 1503.2285 1527.6459 1568.3203 1589.5120 1682.8911 2954.8746 2994.9909 3002.8817 3101.8061 3134.2781 3145.0809 3156.9180 3179.5700 3524.8346 3545.4646 2.1954 3.1396 4.4424 6.4156 3.2482 8.0919 6.8260 3.9803 4.7752 5.9402 8.5495 1.1175 6.0410 9.7640 9.8709 1.7936 5.2809 2.8910 4.8571 4.2830 11.6011 8.9433 1.2402 8.9290 5.2891 7.1606 11.2927 5.9656 4.8915 6.8337 1.1169 1.3417 5.8730 1.6033 4.7807 3.2656 1.3403 5.9400 4.1890 2.0280 2.1949 1.8662 1.5187 1.9176 2.6480 1.4611 2.8685 1.0947 1.3084 6.7685 1.7757 1.8379 3.0494 1.0404 1.1190 2.1828 1.7479 1.8566 1.4520 6.2220 7.2481 5.3508 1.0577 1.1053 1.0402 1.0952 1.1014 1.0919 1.0891 1.0972 1.0764 1.0756 0.0159 0.0034 0.0032 0.0153 0.0084 0.0389 0.0830 0.0554 0.1558 0.2016 0.3176 0.0515 0.3164 0.5358 0.5843 0.1371 0.5018 0.2971 0.5484 0.6382 1.8333 1.6008 0.2297 1.6866 1.2812 2.0193 3.2306 1.7442 1.5452 2.3517 0.4182 0.5187 2.3952 0.6785 2.3554 1.7334 0.7169 3.7000 2.8356 1.3772 1.5784 1.4317 1.1654 1.5044 2.3123 1.3532 2.8090 1.0727 1.3893 7.6903 2.0551 2.1277 3.6286 1.3131 1.4278 2.8338 2.2774 2.4719 1.9965 9.0167 10.7896 8.9286 5.4411 5.8413 5.5266 6.2085 6.3749 6.3634 6.3953 6.5354 7.8798 7.9663 0.8935 4.9881 0.2406 2.0729 8.2692 0.6460 0.1952 0.2039 1.8390 2.2885 2.7392 0.2109 0.4232 11.1483 3.7198 7.7341 14.1813 2.6116 1.7096 1.0940 2.0891 20.1592 220.5854 24.4810 0.0007 5.2830 15.3898 11.1262 9.4486 10.7183 1.7379 37.3977 25.0240 25.8835 3.6715 27.1232 0.0147 33.6588 51.5404 24.1516 0.5302 48.9323 7.1831 29.3383 339.4593 38.9460 3.2760 0.3096 200.2031 33.8348 18.2665 32.1517 128.4046 11.0119 157.3428 360.1378 36.9851 201.1382 78.5304 6.5716 7.9236 185.3013 80.4337 39.3099 43.5424 36.7706 23.5118 6.0090 1.3545 3.2250 6.4674 10.9204 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.07 0.29 0.38 0.07 -0.29 0.38 0.00 0.00 0.01 0.00 0.00 -0.33 0.00 -0.23 -0.33 0.00 0.24 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.20 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