Gaussian 09 GINC-KIMIK2071 CBGUSER 000295882 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1874999999999 0 1 AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25673.inp" -scrdir="/scratch/" chk=000295882.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 000295882 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 12 12 12 13 13 13 15 15 15 11 15 14 8 9 8 11 10 11 14 23 24 8 10 14 12 13 16 17 18 19 20 21 22 25 26 27 1.7501 1.799 1.2224 1.4011 1.2973 1.378 1.3587 1.3527 1.374 1.3949 1.0053 1.0096 1.4243 1.4082 1.4824 1.4957 1.4939 1.0993 1.0995 1.1009 1.1033 1.0995 1.1142 1.0957 1.0972 1.0984 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 14 14 23 8 8 10 3 3 4 3 3 12 5 5 7 1 1 4 9 9 9 17 17 18 9 9 9 20 20 21 2 2 6 1 1 1 25 25 26 1 3 4 5 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 15 9 11 11 23 24 24 10 14 14 4 7 7 12 13 13 7 16 16 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 6 7 7 25 26 27 26 27 27 103.9794 127.7453 116.958 116.2972 122.2164 119.3351 116.12 117.7473 120.6087 121.5357 117.5304 121.6678 120.3769 117.8054 124.7452 117.4244 122.3389 116.4885 121.1698 119.3946 114.4084 126.196 111.1699 110.8498 112.5397 107.8126 107.1031 107.1287 112.5322 109.3772 113.8101 106.4969 107.4277 106.7917 120.0049 124.2345 115.7219 107.9433 112.0072 112.0633 109.0357 108.8257 106.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 9 9 8 8 11 11 8 8 11 11 10 10 23 23 24 24 10 10 14 14 8 8 14 14 8 8 10 10 3 3 3 13 13 13 3 3 3 12 12 12 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 15 15 15 8 8 9 9 8 8 11 11 10 10 11 11 14 14 14 14 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 4 5 25 26 27 4 7 12 13 3 7 1 5 7 16 1 4 2 7 2 7 3 4 3 4 5 16 5 16 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 22 -1.6 178.7364 -175.3969 64.5598 -55.5793 -98.3457 89.1112 -178.8854 -0.7553 -169.4003 3.2437 179.1245 -1.255 1.1184 -178.2827 178.6977 -0.9391 168.117 -14.0499 6.1214 -176.0454 169.2609 -3.073 -14.465 173.201 0.8048 -179.8216 -175.4327 3.9409 -55.3848 126.8849 120.7461 -56.9842 -121.063 119.0344 -0.9184 60.6679 -59.2346 -179.1874 50.8306 -67.321 173.3433 -131.0328 110.8156 -8.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6393 LenP2D= 20994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.33D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00375 0.00660 0.00848 0.01047 0.01279 0.01578 0.01725 0.01752 0.01835 0.02108 0.02151 0.02241 0.02313 0.03434 0.04491 0.04705 0.05847 0.07083 0.07245 0.07499 0.07688 0.09988 0.10400 0.13123 0.14359 0.15542 0.15952 0.16000 0.16001 0.16010 0.16012 0.16065 0.16113 0.16195 0.16543 0.17341 0.22027 0.23785 0.24631 0.24872 0.24990 0.25010 0.25080 0.25206 0.25427 0.25658 0.26759 0.28997 0.31954 0.32341 0.32899 0.33046 0.33328 0.33604 0.33642 0.33754 0.33759 0.33825 0.33975 0.34061 0.34352 0.35092 0.41537 0.42913 0.45783 0.46250 0.47045 0.47933 0.48263 0.48923 0.52635 0.54602 0.68836 0.87001 RFO step: Lambda=-4.14733780D-07. 1 2 3 0.00151782 0.00000158 0.00000000 0.00000104 0.00000028 0.00000028 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 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 3.42735 3.55253 2.40484 2.61330 2.45391 2.60024 2.56368 2.57256 2.59128 2.62252 1.92426 1.92710 2.72405 2.67670 2.82856 2.85456 2.86866 2.07273 2.09079 2.09107 2.07866 2.08474 2.09269 2.08282 2.08127 2.07619 2.07612 1.75594 2.27487 2.05038 2.00317 2.13142 2.06165 2.08225 2.02780 2.12821 2.12493 2.04754 2.12655 2.10084 2.07553 2.15165 2.05483 2.16607 2.01584 2.10056 2.07795 1.98760 2.21763 1.92645 1.91523 1.93475 1.86636 1.91013 1.90962 1.94690 1.87103 1.94967 1.88004 1.91202 1.90197 2.11811 2.14696 2.01785 1.84018 1.91813 1.91489 1.93709 1.93894 1.91347 -0.02835 3.11841 -3.09257 1.10187 -1.00332 -1.63695 1.64193 -3.12216 -0.03400 -2.97827 0.02816 3.14092 -0.00659 0.02103 -3.07976 3.11813 -0.01781 2.97455 -0.19100 -0.03156 3.08607 2.97565 -0.02454 -0.23675 3.04625 -0.00120 3.09771 -3.07213 0.02677 -0.63046 2.53554 2.43641 -0.68078 -2.09990 2.13070 0.01947 1.09216 -0.96042 -3.07166 0.62243 -1.43176 2.76898 -2.57200 1.65699 -0.42546 -0.00003 0.00012 -0.00011 0.00018 0.00012 -0.00006 0.00009 0.00004 -0.00007 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00024 0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00010 -0.00023 0.00042 0.00010 -0.00013 0.00004 0.00008 -0.00016 -0.00014 -0.00008 -0.00010 -0.00014 -0.00008 0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00005 -0.00094 -0.00008 0.00007 -0.00011 0.00023 0.00002 0.00013 0.00001 -0.00016 0.00008 -0.00006 0.00003 -0.00013 0.00024 -0.00011 -0.00019 0.00004 0.00016 -0.00010 0.00006 0.00003 -0.00010 0.00014 0.00005 0.00002 -0.00010 -0.00002 0.00003 0.00013 -0.00009 0.00022 -0.00012 -0.00015 0.00013 -0.00016 0.00003 -0.00003 -0.00011 -0.00012 0.00007 0.00007 0.00010 0.00017 0.00024 0.00068 0.00067 0.00069 0.00030 -0.00016 0.00036 0.00028 -0.00034 0.00011 -0.00050 -0.00058 0.00016 -0.00017 0.00036 0.00044 0.00097 0.00091 -0.00013 -0.00019 0.00088 0.00040 0.00048 0.00000 -0.00055 -0.00021 -0.00016 0.00018 -0.00121 -0.00115 -0.00162 -0.00156 0.00038 0.00033 0.00022 0.00044 0.00039 0.00029 0.00120 0.00084 0.00100 0.00112 0.00077 0.00092 -0.00004 0.00050 -0.00007 0.00035 0.00016 -0.00013 0.00017 0.00008 -0.00014 -0.00001 0.00001 0.00006 0.00011 -0.00006 0.00009 -0.00005 -0.00014 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00008 -0.00096 0.00002 0.00007 0.00020 -0.00013 -0.00009 -0.00008 0.00010 0.00001 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00004 0.00002 -0.00015 0.00007 -0.00002 0.00011 -0.00009 0.00004 0.00002 0.00001 0.00006 -0.00014 0.00000 0.00017 -0.00035 0.00013 -0.00003 0.00002 0.00005 -0.00012 0.00018 -0.00006 -0.00017 -0.00015 -0.00028 0.00017 0.00024 0.00017 -0.00064 -0.00040 0.00106 0.00103 0.00110 0.00026 0.00019 -0.00002 -0.00025 0.00021 0.00027 0.00064 0.00036 -0.00088 0.00083 -0.00034 -0.00007 -0.00006 -0.00007 0.00005 0.00004 -0.00103 -0.00109 -0.00067 -0.00074 0.00145 -0.00035 0.00109 -0.00071 0.00058 0.00060 0.00095 0.00097 0.00151 0.00139 0.00137 0.00173 0.00161 0.00159 -0.00224 -0.00208 -0.00200 -0.00247 -0.00231 -0.00223 0.00004 0.00060 -0.00030 0.00077 0.00027 -0.00025 0.00021 0.00016 -0.00030 -0.00015 -0.00007 -0.00004 -0.00004 -0.00014 0.00010 -0.00009 -0.00018 0.00000 0.00001 -0.00005 0.00003 -0.00005 0.00000 0.00003 -0.00005 -0.00005 -0.00006 -0.00003 -0.00191 -0.00006 0.00015 0.00009 0.00010 -0.00007 0.00005 0.00010 -0.00015 0.00004 -0.00007 0.00008 -0.00019 0.00024 -0.00007 -0.00017 -0.00012 0.00023 -0.00012 0.00017 -0.00005 -0.00006 0.00016 0.00007 0.00008 -0.00023 -0.00002 0.00020 -0.00022 0.00004 0.00018 -0.00010 -0.00010 0.00001 0.00002 -0.00003 -0.00020 -0.00026 -0.00040 0.00024 0.00031 0.00027 -0.00047 -0.00015 0.00174 0.00171 0.00179 0.00056 0.00003 0.00034 0.00003 -0.00013 0.00038 0.00015 -0.00021 -0.00072 0.00067 0.00002 0.00037 0.00091 0.00084 -0.00008 -0.00015 -0.00015 -0.00069 -0.00019 -0.00074 0.00090 -0.00056 0.00093 -0.00053 -0.00063 -0.00056 -0.00067 -0.00059 0.00189 0.00172 0.00159 0.00217 0.00201 0.00188 -0.00104 -0.00123 -0.00100 -0.00135 -0.00154 -0.00131 3.42739 3.55312 2.40455 2.61407 2.45417 2.59998 2.56389 2.57271 2.59099 2.62237 1.92419 1.92705 2.72401 2.67655 2.82866 2.85447 2.86848 2.07273 2.09080 2.09102 2.07869 2.08470 2.09269 2.08285 2.08122 2.07613 2.07606 1.75591 2.27296 2.05032 2.00332 2.13151 2.06174 2.08218 2.02785 2.12832 2.12478 2.04759 2.12648 2.10093 2.07534 2.15189 2.05476 2.16590 2.01572 2.10079 2.07783 1.98777 2.21757 1.92638 1.91539 1.93482 1.86644 1.90990 1.90960 1.94710 1.87081 1.94970 1.88022 1.91192 1.90187 2.11812 2.14698 2.01782 1.83998 1.91787 1.91449 1.93733 1.93925 1.91374 -0.02882 3.11826 -3.09082 1.10357 -1.00153 -1.63639 1.64195 -3.12182 -0.03397 -2.97840 0.02854 3.14107 -0.00680 0.02031 -3.07909 3.11815 -0.01744 2.97547 -0.19016 -0.03164 3.08591 2.97550 -0.02523 -0.23694 3.04551 -0.00030 3.09714 -3.07120 0.02624 -0.63109 2.53498 2.43574 -0.68137 -2.09801 2.13243 0.02106 1.09433 -0.95841 -3.06978 0.62140 -1.43300 2.76798 -2.57335 1.65544 -0.42677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000040 0.005692 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.137086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 12 12 12 13 13 13 15 15 15 11 15 14 8 9 8 11 10 11 14 23 24 8 10 14 12 13 16 17 18 19 20 21 22 25 26 27 1.8137 1.8799 1.2726 1.3829 1.2986 1.376 1.3566 1.3613 1.3712 1.3878 1.0183 1.0198 1.4415 1.4164 1.4968 1.5106 1.518 1.0968 1.1064 1.1065 1.1 1.1032 1.1074 1.1022 1.1014 1.0987 1.0986 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 8 8 10 14 14 23 8 8 10 3 3 4 3 3 12 5 5 7 1 1 4 9 9 9 17 17 18 9 9 9 20 20 21 2 2 6 1 1 1 25 25 26 1 3 4 5 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 15 9 11 11 23 24 24 10 14 14 4 7 7 12 13 13 7 16 16 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 6 7 7 25 26 27 26 27 27 100.6078 130.3402 117.4782 114.7732 122.1215 118.1236 119.3042 116.1842 121.9376 121.7495 117.3155 121.8423 120.3694 118.919 123.2804 117.733 124.1066 115.4989 120.3532 119.0576 113.8809 127.0607 110.3774 109.7345 110.8531 106.9347 109.4425 109.413 111.5494 107.2023 111.7078 107.7182 109.5504 108.975 121.359 123.0115 115.6144 105.4346 109.9006 109.7149 110.9871 111.0932 109.6337 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 9 9 8 8 11 11 8 8 11 11 10 10 23 23 24 24 10 10 14 14 8 8 14 14 8 8 10 10 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 11 11 15 15 15 8 8 9 9 8 8 11 11 10 10 11 11 14 14 14 14 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 4 5 25 26 27 4 7 12 13 3 7 1 5 7 16 1 4 2 7 2 7 3 4 3 4 5 16 5 16 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 -1.6241 178.6718 -177.1912 63.1323 -57.4861 -93.7905 94.0754 -178.8864 -1.9482 -170.6423 1.6136 179.9617 -0.3774 1.2048 -176.457 178.6556 -1.0202 170.4294 -10.9438 -1.8083 176.8185 170.4921 -1.406 -13.5645 174.5373 -0.0686 177.4857 -176.0202 1.5341 -36.1227 145.2757 139.5959 -39.0057 -120.3152 122.0803 1.1153 62.5764 -55.028 -175.993 35.6628 -82.0339 158.6508 -147.3649 94.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22736 0.97745 1.00759 1.09093 0.80053 1.79402 1.79409 1.80902 0.21114 0.21071 0.20912 0.64916 0.65707 0.83656 0.40799 0.35915 0.86881 1.13242 0.85928 0.96708 0.84951 1.21021 1.13422 1.07297 0.34566 0.36597 0.30572 1.15956 0.83051 0.87146 0.71695 0.93559 0.92934 1.11605 0.08508 0.06589 0.30843 1.15970 0.83033 0.88087 0.74373 0.92700 1.11977 0.89719 -0.12660 0.23773 0.29544 1.15973 0.83035 0.88707 0.72552 1.03900 1.02347 0.87340 0.06236 0.07781 0.28121 1.15916 0.83126 0.83104 0.72111 1.00682 1.07943 1.05481 0.24268 0.36456 0.32192 1.17420 0.81401 0.74995 0.39767 0.90671 0.90358 0.84973 -0.04607 -0.08695 0.24483 1.17441 0.81394 0.77503 0.35957 0.87419 0.90950 0.76615 -0.01495 0.14277 0.21269 1.17457 0.81407 0.78512 0.34866 0.78097 0.80104 0.91810 0.04945 0.04181 0.06067 1.17443 0.81402 0.76959 0.50682 0.87598 0.95980 0.74671 0.14059 0.18993 0.20965 1.17438 0.81419 0.77738 0.52344 0.90385 0.87777 0.79378 0.07210 0.24477 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AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.798224 0.000000 5.091043 2.990605 0.000000 2.742261 4.366486 2.356297 0.000000 2.680189 4.807576 4.193455 2.441937 0.000000 6.769483 2.320241 4.177105 4.846835 4.298062 0.000000 4.543884 2.436277 2.468555 2.444763 2.453985 2.441802 0.000000 4.015628 3.040493 1.382897 1.375985 2.820784 3.708702 1.441504 0.000000 5.957705 3.115997 1.298551 3.284018 5.203442 4.883539 3.399369 2.433828 0.000000 3.941752 3.628241 3.709381 2.763623 1.361338 2.958339 1.416446 2.426147 4.686408 0.000000 1.813678 5.014413 3.581631 1.356643 1.371249 5.005428 2.731252 2.335908 4.550336 2.301736 0.000000 7.219080 4.005625 2.421806 4.576277 6.586151 5.783613 4.686821 3.767902 1.510565 6.032447 5.892416 0.000000 6.141946 3.262650 2.480732 3.724357 5.398882 5.309996 3.786664 3.034614 1.518031 4.914098 4.818135 2.592375 0.000000 6.037150 1.272588 2.978450 3.821523 3.815590 1.387776 1.496811 2.569273 3.587470 2.545199 4.225696 4.632923 3.935186 0.000000 1.879917 7.226096 4.889186 2.895628 4.121832 7.647712 5.268085 4.252288 5.543914 5.134852 2.842326 6.577697 5.814557 6.700607 0.000000 4.762477 3.911641 4.634773 3.858831 2.083724 2.729328 2.186221 3.436701 5.553901 1.096842 3.284781 6.865209 5.701083 2.777737 6.124582 0.000000 7.462443 4.981932 3.150726 4.988521 7.189330 6.818974 5.514087 4.430215 2.160977 6.791168 6.337297 1.106400 2.892930 5.612823 6.567251 7.688378 0.000000 8.089392 3.853080 3.153593 5.396238 7.205423 5.804430 5.094594 4.422309 2.152918 6.489826 6.657680 1.106544 2.827940 4.722560 7.564658 7.206462 1.778140 0.000000 7.317214 4.322465 2.532494 4.704114 6.676123 5.747590 4.796694 3.904226 2.162112 6.124584 5.997048 1.099981 3.524505 4.756244 6.680256 6.953027 1.801187 1.800976 0.000000 5.291837 3.690720 2.714550 3.158526 4.754008 5.473990 3.604653 2.802417 2.179840 4.484653 4.110028 3.471026 1.103199 4.096076 5.032877 5.317750 3.667957 3.877336 4.299625 0.000000 6.669514 2.534512 2.919445 4.246825 5.500876 4.738353 3.644484 3.317989 2.127230 4.788021 5.188542 3.105650 1.107405 3.427093 6.604626 5.399904 3.630057 3.000243 3.985658 1.785218 0.000000 6.922240 4.181737 3.355333 4.619843 6.425566 6.333091 4.885976 4.061898 2.181037 6.003714 5.750808 2.692928 1.102181 4.976650 6.371774 6.792748 2.621634 2.797481 3.761185 1.801566 1.798581 0.000000 6.500005 3.238605 4.566176 4.875979 3.986193 1.018277 2.630044 3.923189 5.464106 2.750699 4.829238 6.394753 5.993992 2.113194 7.522401 2.384571 7.410929 6.540113 6.248184 6.047378 5.538500 7.053545 0.000000 7.774156 2.537841 4.854176 5.779828 5.291906 1.019777 3.373826 4.570250 5.390963 3.940627 6.000804 6.132783 5.764326 2.073660 8.617118 3.612984 7.200978 5.976065 6.107747 6.058534 5.056860 6.714107 1.758787 0.000000 2.418501 8.320862 5.972383 3.987965 4.972710 8.689909 6.328587 5.350100 6.592722 6.090621 3.790804 7.569022 6.824217 7.777566 1.101362 7.030448 7.476195 8.575276 7.657723 6.013411 7.640604 7.310869 8.516427 9.670796 0.000000 2.479365 6.887958 4.594866 2.816340 4.352623 7.621116 5.183813 4.073562 5.019961 5.218079 3.045837 6.076132 5.079032 6.535540 1.098670 6.233017 5.973482 7.020889 6.343463 4.242182 5.921692 5.532775 7.638618 8.544236 1.812964 0.000000 2.476798 7.026223 4.445396 2.751870 4.294603 7.409704 5.115628 3.998337 5.187279 5.156509 2.990773 6.063496 5.735217 6.494385 1.098635 6.188322 6.075848 7.102795 6.011314 5.125856 6.556644 6.301921 7.265979 8.365657 1.814089 1.795889 0.000000 0.7250558 0.3715801 0.2637531 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6377 LenP2D= 20898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.32D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1041.20675067520 -1041.07843982851 0.128310846686 -1041.35037909059 -0.271939262074 -1041.37234242358 -0.021963332995 -1041.51658079026 -0.144238366682 -1041.53081013961 -0.014229349342 -1041.53185735398 -0.001047214374 -1041.53227270896 -0.000415354979 -1041.53230344396 -0.000030735002 -1041.53230473435 -0.000001290384 -1041.53231873136 -0.000013997016 -1041.53231808371 0.000000647651 -1041.53231901483 -0.000000931119 -1041.53231915384 -0.000000139008 -1041.53231919915 -0.000000045309 -1041.53231920112 -0.000000001972 -1041.53231920116 -0.000000000038 -1041.53231920118 -0.000000000027 -1041.53231920120 -0.000000000016 -1041.53231920 19 1.038076434990e+03 -4.602005920714e+03 1.444803415183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10541236e+00 5.88800169e-01 -5.07449855e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028778876 -0.024830944 0.005195952 -0.038309775 0.035698219 0.045503815 0.009745175 -0.010191033 0.000299405 -0.006308404 0.002074522 -0.002830410 0.009789099 -0.002959400 -0.000324032 0.005740243 0.003713690 -0.000595635 -0.001999185 -0.001841442 -0.002087960 0.005545563 0.010480737 -0.000343588 -0.002715118 0.002963614 -0.005971903 0.001788980 -0.000525752 -0.001386797 -0.025677942 -0.003900269 0.002277310 -0.006171572 0.004895537 -0.012531153 -0.000815918 -0.006239264 0.018823609 0.018680309 -0.039779775 -0.040695403 -0.005476200 0.030209623 -0.006865101 0.000177856 0.002358481 0.000198037 0.000165555 0.003751080 0.004185711 -0.002960408 0.000463146 0.004244822 0.002723827 -0.003018074 0.001326259 0.004810579 -0.000822517 -0.000948785 0.002056726 0.001830128 -0.004183673 -0.002549972 0.005269090 -0.002406146 0.010481993 -0.004050017 -0.008419605 -0.009939995 -0.000941423 0.005621333 0.003537069 -0.002426233 0.000535644 -0.000499483 -0.000238701 0.002365496 -0.000597882 -0.001943025 -0.000987201 0.045503815 0.012812721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.54441882913 -1041.54444699839 -0.000028169262 -1041.54444684006 0.000000158338 -1041.54444725854 -0.000000418481 -1041.54444729391 -0.000000035374 -1041.54444730223 -0.000000008318 -1041.54444730269 -0.000000000464 -1041.54444730278 -0.000000000082 -1041.54444730280 -0.000000000023 -1041.54444730 9 1.037519208410e+03 -4.582792671925e+03 1.435602921084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095315 -18.742690 -14.032073 -14.014501 -14.010020 -14.008341 -10.019723 -9.999296 -9.995801 -9.982030 -9.960573 -9.935144 -9.916011 -9.902713 -9.899918 -7.696470 -5.719664 -5.714063 -5.706335 -0.954260 -0.924005 -0.877293 -0.837569 -0.817902 -0.755884 -0.712390 -0.698795 -0.644410 -0.630398 -0.613906 -0.574998 -0.555841 -0.520985 -0.505983 -0.480530 -0.451963 -0.443924 -0.415503 -0.413417 -0.406038 -0.390678 -0.389592 -0.374397 -0.366252 -0.361578 -0.359153 -0.353110 -0.348736 -0.333699 -0.304310 -0.295517 -0.281412 -0.275123 -0.258450 -0.238734 -0.217583 -0.214545 -0.206217 -0.198009 -0.082025 -0.071691 -0.057790 -0.015045 0.007606 0.037996 0.054079 0.069471 0.091443 0.100835 0.106601 0.119813 0.121242 0.126214 0.138211 0.156151 0.163446 0.164166 0.166572 0.169380 0.173693 0.177673 0.194150 0.204090 0.209511 0.221108 0.232362 0.241108 0.249473 0.253701 0.257023 0.268073 0.278938 0.281116 0.288820 0.301800 0.305278 0.311531 0.321566 0.334704 0.348181 0.355296 0.372576 0.383496 0.390214 0.398023 0.404383 0.413319 0.421039 0.437348 0.449904 0.462524 0.471087 0.480504 0.483418 0.505099 0.520256 0.534734 0.543518 0.560859 0.564920 0.582740 0.599303 0.606951 0.621430 0.633150 0.643416 0.675331 0.690725 0.709186 0.726603 0.759745 0.785522 0.791183 0.812671 0.842270 0.855640 0.874771 0.894872 0.919425 0.926555 0.931182 0.947768 0.979605 0.984658 0.999609 1.010397 1.046350 1.075087 1.080384 1.092430 1.099389 1.125251 1.135192 1.159857 1.198295 1.206600 1.241270 1.269564 1.298588 1.369273 1.433819 1.525039 1.702493 5.118773 5.128862 5.199466 7.422985 22.345349 22.424481 22.459033 22.532350 22.550732 22.575524 22.618761 22.622817 22.680127 31.431690 31.501862 31.514069 31.576515 41.553886 191.676526 121.096048 29.117633 22.045999 22.043625 22.044747 22.045688 15.957844 15.955431 15.955966 15.958547 15.954535 15.952925 15.956278 15.955074 15.954893 18.392525 17.452649 17.461357 17.472281 2.447151 1.856946 1.968218 2.139700 2.098989 1.776486 1.857204 1.645854 1.384533 1.642373 1.730028 1.897193 1.661482 1.697769 1.554632 1.651050 1.525558 1.394442 1.199265 1.379073 1.064624 1.191443 1.162196 1.110410 1.730274 1.431106 1.296276 1.480135 1.465908 1.173300 1.517093 1.806076 1.391284 1.616333 2.051690 2.006082 1.901250 2.246012 1.927083 1.909040 1.806823 1.859261 1.807227 2.144132 1.980177 2.490700 1.511533 2.053840 1.157949 1.338408 1.140930 1.099933 1.191617 1.333584 0.948869 1.365650 1.405391 1.110896 1.301624 1.086311 1.964456 1.314191 1.511407 1.153706 1.559498 1.028821 1.599920 1.973894 1.802107 1.518267 1.333781 1.480351 1.568833 1.385901 1.404362 1.317195 1.526468 1.710820 1.536084 2.078404 2.183054 2.110064 1.715303 2.072877 1.733966 1.673720 2.541808 2.638102 2.153388 2.049040 2.715441 2.586586 2.292757 2.467296 2.100033 1.990215 2.470730 2.604502 3.006846 3.264464 2.315856 2.527785 2.408837 2.251595 2.684626 2.301099 2.116196 2.312017 2.190606 2.321129 2.284840 2.260357 2.767018 2.467042 2.630031 2.693322 2.743671 2.613423 2.814631 3.042747 2.890231 3.048170 2.950048 2.732641 2.974189 2.854411 2.800172 2.700967 2.550011 2.640199 2.594851 2.681598 2.593436 2.795975 2.702973 2.675658 2.713092 2.927433 2.634542 3.337662 3.943143 3.833689 4.263322 5.138210 13.840567 13.882656 13.884879 29.767463 57.411098 57.411195 57.405182 57.396683 57.393261 57.402322 57.376916 57.398826 57.388619 80.074521 80.070345 80.069928 80.069608 105.844636 495.231781 1.037519208410D+03 PT2331.700S 2018-04-18T02:37:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N N N N C C C C C C C C C H H H H H H H H H H H H 0.348270 -0.243036 -0.018877 0.034850 0.040067 -0.612791 0.092311 -0.013289 0.225540 -0.387516 -0.428791 -0.786671 -0.790921 0.140854 -0.868265 0.270979 0.237066 0.241860 0.257068 0.252632 0.312134 0.234956 0.322881 0.328718 0.250299 0.276091 0.283584 0.00000 -14.00834 -10.01972 -9.99930 -9.99580 -9.98203 -9.96057 -9.93514 -9.91601 -9.90271 -9.89992 -7.69647 -5.71966 -5.71406 -5.70634 -0.95426 -0.92401 -0.87729 -0.83757 -0.81790 -0.75588 -0.71239 -0.69880 -0.64441 -0.63040 -0.61391 -0.57500 -0.55584 -0.52099 -0.50598 -0.48053 -0.45196 -0.44392 -0.41550 -0.41342 -0.40604 -0.39068 -0.38959 -0.37440 -0.36625 -0.36158 -0.35915 -0.35311 -0.34874 -0.33370 -0.30431 -0.29552 -0.28141 -0.27512 -0.25845 -0.23873 -0.21758 -0.21455 -0.20622 -0.19801 -0.08202 -0.07169 -0.05779 -0.01505 0.00761 0.03800 0.05408 0.06947 0.09144 0.10084 0.10660 0.11981 0.12124 0.12621 0.13821 0.15615 0.16345 0.16417 0.16657 0.16938 0.17369 0.17767 0.19415 0.20409 0.20951 0.22111 0.23236 0.24111 0.24947 0.25370 0.25702 0.26807 0.27894 0.28112 0.28882 0.30180 0.30528 0.31153 0.32157 0.33470 0.34818 0.35530 0.37258 0.38350 0.39021 0.39802 0.40438 0.41332 0.42104 0.43735 0.44990 0.46252 0.47109 0.48050 0.48342 0.50510 0.52026 0.53473 0.54352 0.56086 0.56492 0.58274 0.59930 0.60695 0.62143 0.63315 0.64342 0.67533 0.69073 0.70919 0.72660 0.75974 0.78552 0.79118 0.81267 0.84227 0.85564 0.87477 0.89487 0.91943 0.92655 0.93118 0.94777 0.97961 0.98466 0.99961 1.01040 1.04635 1.07509 1.08038 1.09243 1.09939 1.12525 1.13519 1.15986 1.19829 1.20660 1.24127 1.26956 1.29859 1.36927 1.43382 1.52504 1.70249 5.11877 5.12886 5.19947 7.42298 22.34535 22.42448 22.45903 22.53235 22.55073 22.57552 22.61876 22.62282 22.68013 31.43169 31.50186 31.51407 31.57651 41.55389 191.67653 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 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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 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 27 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|27 H 1S|2S 0.74108 1.22730 0.97835 1.00724 1.09247 0.83193 1.79285 1.79249 1.80941 0.21164 0.21139 0.20945 0.62880 0.62958 0.83600 0.43378 0.38570 0.90311 1.13251 0.85921 0.96947 0.87044 1.17994 1.15174 1.04688 0.34709 0.37042 0.35656 1.15950 0.83059 0.86763 0.70073 0.94712 0.93460 1.11552 0.10674 0.03970 0.30846 1.15969 0.83033 0.88022 0.74365 0.92681 1.12638 0.89488 -0.13257 0.23212 0.29745 1.15977 0.83030 0.89012 0.73809 1.02820 1.02373 0.87286 0.06122 0.07041 0.28586 1.15914 0.83130 0.82697 0.72914 1.00877 1.01701 1.11245 0.25575 0.26285 0.41789 1.17425 0.81403 0.74774 0.43199 0.89804 0.89618 0.84318 -0.04949 -0.09582 0.24908 1.17441 0.81396 0.77577 0.35652 0.87508 0.91242 0.76278 -0.01228 0.12512 0.21412 1.17461 0.81409 0.78487 0.36532 0.76975 0.80429 0.90709 0.05388 0.03638 0.05683 1.17444 0.81402 0.76841 0.51219 0.87550 0.95876 0.74311 0.13725 0.18642 0.21862 1.17443 0.81420 0.77306 0.54380 0.88782 0.87571 0.78007 0.07691 0.24410 0.24458 1.17420 0.81429 0.72790 0.71521 0.90243 0.90094 0.93346 0.17819 0.17937 0.23670 1.17418 0.81429 0.72766 0.71328 0.94435 0.94336 0.85440 0.23892 0.21584 0.13246 1.17455 0.81400 0.78855 0.27036 0.89923 0.81790 0.76271 0.13553 0.05281 0.12507 1.17428 0.81432 0.72765 0.81077 0.95455 0.77713 0.96041 0.20901 0.13703 0.26104 0.51555 0.22203 0.50501 0.26308 0.50344 0.25563 0.50770 0.23595 0.50685 0.24190 0.49545 0.21276 0.50915 0.26551 0.49131 0.17982 0.48770 0.17579 0.50628 0.25280 0.50598 0.21890 0.50475 0.21256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N N N N C C C C C C C C C H H H H H H H H H H H H 0.277441 -0.284277 -0.010577 0.041035 0.039451 -0.621260 0.090829 0.002112 0.232893 -0.388731 -0.414693 -0.762685 -0.758731 0.159292 -0.826192 0.262418 0.231909 0.240922 0.256354 0.251243 0.291794 0.225336 0.328869 0.336511 0.240919 0.275120 0.282694 0.00000 -1.02029396e+00 3.86774814e-01 -1.96948807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5933 0.9831 -0.5006 2.8182 -99.1090 -77.0046 -96.7178 11.4921 1.4672 6.6024 -8.1652 13.9392 -5.7740 11.4921 1.4672 6.6024 -106.4448 -24.9045 -62.3951 -86.6845 35.0064 -38.9233 -35.6316 2.4462 -26.2291 -9.6125 -3370.1832 -1559.4378 -341.2732 269.2501 67.4481 144.4802 25.2974 60.7263 -18.4637 -755.8190 -658.5016 -343.6330 12.4255 29.3204 13.2172 0 -1041.5444473 9.549E-9 6.809E-5 -6.0706227,10.3634527,-4.2928299,8.5441043,1.0908425,4.9087333 C01 [X(C9H12N4O1S1)] -1.020294 0.3867748 -0.1969488 @ -0.000031891 -0.000113627 0.000021703 0.000059173 -0.000078840 -0.000053741 -0.000093082 0.000066733 -0.000282142 -0.000127864 0.000064056 0.000022596 0.000028895 0.000086602 -0.000009357 0.000053895 0.000009507 0.000006786 0.000015430 -0.000048213 0.000059178 0.000182334 -0.000098043 0.000060168 -0.000003380 0.000092412 0.000199212 -0.000081369 0.000001403 -0.000081071 0.000112839 -0.000138696 0.000024719 0.000000917 -0.000055637 0.000041255 0.000002189 -0.000002076 -0.000053305 -0.000090550 0.000109549 0.000080037 0.000006037 0.000188073 -0.000035767 0.000021812 0.000004316 0.000012820 0.000013449 0.000007783 -0.000017377 -0.000004968 0.000006542 -0.000000877 -0.000012310 0.000007498 -0.000011004 -0.000002864 -0.000002919 0.000010018 -0.000005703 -0.000011979 -0.000011400 0.000008122 0.000004262 0.000018143 -0.000021482 -0.000023988 -0.000009142 -0.000020757 -0.000002949 -0.000002184 0.000001367 -0.000024023 0.000002293 -0.000000886 -0.000017570 0.000004817 -0.000009351 -0.000030175 0.000003623 212.1874999999999 AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295882 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26394.inp" -scrdir="/scratch/" chk=000295882-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 000295882 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000314 0.000073 0.042999 0.009916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.177846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.1261115018 182 420 182 59 59 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.798224 0.000000 5.091043 2.990605 0.000000 2.742261 4.366486 2.356297 0.000000 2.680189 4.807576 4.193455 2.441938 0.000000 6.769483 2.320240 4.177105 4.846835 4.298062 0.000000 4.543884 2.436277 2.468555 2.444763 2.453986 2.441801 0.000000 4.015628 3.040494 1.382897 1.375985 2.820784 3.708703 1.441505 0.000000 5.957705 3.115997 1.298551 3.284018 5.203443 4.883540 3.399369 2.433829 0.000000 3.941752 3.628241 3.709380 2.763623 1.361338 2.958338 1.416446 2.426147 4.686409 0.000000 1.813678 5.014412 3.581631 1.356643 1.371249 5.005428 2.731252 2.335907 4.550336 2.301736 0.000000 7.219079 4.005625 2.421806 4.576277 6.586152 5.783613 4.686821 3.767902 1.510565 6.032447 5.892416 0.000000 6.141945 3.262651 2.480732 3.724357 5.398882 5.309996 3.786663 3.034613 1.518031 4.914097 4.818134 2.592374 0.000000 6.037150 1.272587 2.978449 3.821522 3.815590 1.387775 1.496811 2.569273 3.587470 2.545199 4.225695 4.632923 3.935186 0.000000 1.879917 7.226096 4.889187 2.895628 4.121832 7.647712 5.268085 4.252288 5.543915 5.134852 2.842327 6.577697 5.814557 6.700607 0.000000 4.762477 3.911641 4.634773 3.858831 2.083724 2.729328 2.186221 3.436702 5.553902 1.096843 3.284781 6.865209 5.701083 2.777737 6.124582 0.000000 7.462443 4.981933 3.150727 4.988522 7.189331 6.818974 5.514087 4.430216 2.160977 6.791168 6.337298 1.106400 2.892931 5.612823 6.567252 7.688380 0.000000 8.089391 3.853080 3.153593 5.396237 7.205422 5.804430 5.094594 4.422309 2.152917 6.489825 6.657679 1.106544 2.827939 4.722560 7.564658 7.206462 1.778140 0.000000 7.317214 4.322465 2.532495 4.704114 6.676123 5.747590 4.796694 3.904226 2.162112 6.124584 5.997048 1.099981 3.524505 4.756244 6.680256 6.953027 1.801188 1.800976 0.000000 5.291836 3.690721 2.714550 3.158526 4.754008 5.473990 3.604653 2.802417 2.179840 4.484653 4.110028 3.471025 1.103199 4.096076 5.032877 5.317750 3.667957 3.877335 4.299624 0.000000 6.669514 2.534513 2.919445 4.246826 5.500877 4.738354 3.644484 3.317990 2.127231 4.788021 5.188542 3.105650 1.107405 3.427094 6.604626 5.399904 3.630057 3.000242 3.985658 1.785218 0.000000 6.922240 4.181737 3.355332 4.619843 6.425566 6.333091 4.885976 4.061898 2.181037 6.003713 5.750807 2.692928 1.102181 4.976650 6.371774 6.792748 2.621635 2.797481 3.761185 1.801565 1.798580 0.000000 6.500005 3.238604 4.566175 4.875979 3.986193 1.018277 2.630043 3.923190 5.464106 2.750699 4.829237 6.394753 5.993992 2.113194 7.522401 2.384572 7.410929 6.540112 6.248184 6.047378 5.538500 7.053544 0.000000 7.774157 2.537841 4.854176 5.779829 5.291906 1.019777 3.373826 4.570251 5.390963 3.940627 6.000804 6.132784 5.764326 2.073661 8.617119 3.612985 7.200978 5.976065 6.107747 6.058534 5.056861 6.714107 1.758787 0.000000 2.418500 8.320861 5.972383 3.987964 4.972710 8.689908 6.328586 5.350099 6.592722 6.090621 3.790804 7.569022 6.824216 7.777565 1.101362 7.030448 7.476196 8.575275 7.657723 6.013410 7.640604 7.310869 8.516426 9.670796 0.000000 2.479365 6.887958 4.594867 2.816340 4.352623 7.621116 5.183814 4.073562 5.019962 5.218080 3.045837 6.076132 5.079032 6.535540 1.098670 6.233018 5.973483 7.020889 6.343463 4.242182 5.921693 5.532776 7.638618 8.544237 1.812964 0.000000 2.476797 7.026223 4.445397 2.751870 4.294604 7.409705 5.115628 3.998337 5.187280 5.156510 2.990774 6.063497 5.735217 6.494385 1.098635 6.188323 6.075849 7.102795 6.011314 5.125856 6.556645 6.301922 7.265979 8.365658 1.814088 1.795889 0.000000 C9H12N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,10,9,7,14,8,11,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.1/rA:27SO1N2N2N2NC3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s5s7;s1s4s5;s9;s9;s2s6s7;s1;s10;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7250558 0.3715801 0.2637531 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= 7021 NPrTT= 35330 LenC2= 6377 LenP2D= 20898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.32D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1041.21472486388 -1040.85194982171 0.362775042173 -1041.25228216371 -0.400332341998 -1041.47491537364 -0.222633209931 -1041.52494838802 -0.050033014382 -1041.54264658653 -0.017698198514 -1041.54390847697 -0.001261890437 -1041.54436456824 -0.000456091274 -1041.54443094969 -0.000066381443 -1041.54443592437 -0.000004974684 -1041.54444498811 -0.000009063745 -1041.54444359527 0.000001392841 -1041.54444548725 -0.000001891976 -1041.54444546300 0.000000024251 -1041.54444554501 -0.000000082017 -1041.54444554979 -0.000000004777 -1041.54444555018 -0.000000000393 -1041.54444555018 0.000000000005 -1041.54444555017 0.000000000009 -1041.54444555 19 1.037519198754e+03 -4.582792711369e+03 1.435602955563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 5.48D+02 1.54D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.63D+02 2.11D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 8.74D-01 1.29D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 5.79D-04 2.21D-03. 61 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.38D-07 8.77D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.98D-11 6.26D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.31D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.034 -1.933 172.490 0.723 0.146 86.303 419.053 -28.754 329.991 1.527 -2.315 149.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.500S 2018-04-18T02:43:20.000+02:00 -88.09532 -18.74270 -14.03207 -14.01449 -14.01002 -14.00835 -10.01972 -9.99929 -9.99581 -9.98202 -9.96057 -9.93514 -9.91601 -9.90271 -9.89992 -7.69647 -5.71967 -5.71407 -5.70634 -0.95426 -0.92401 -0.87729 -0.83757 -0.81790 -0.75588 -0.71239 -0.69879 -0.64441 -0.63040 -0.61391 -0.57500 -0.55584 -0.52098 -0.50598 -0.48053 -0.45196 -0.44392 -0.41550 -0.41342 -0.40604 -0.39068 -0.38959 -0.37439 -0.36625 -0.36158 -0.35915 -0.35311 -0.34873 -0.33370 -0.30431 -0.29552 -0.28141 -0.27512 -0.25845 -0.23874 -0.21758 -0.21455 -0.20622 -0.19801 -0.08202 -0.07169 -0.05779 -0.01505 0.00761 0.03799 0.05408 0.06947 0.09145 0.10084 0.10660 0.11982 0.12125 0.12622 0.13822 0.15615 0.16344 0.16417 0.16657 0.16938 0.17369 0.17767 0.19415 0.20411 0.20949 0.22112 0.23236 0.24112 0.24948 0.25370 0.25703 0.26808 0.27893 0.28112 0.28883 0.30180 0.30528 0.31153 0.32159 0.33471 0.34819 0.35530 0.37257 0.38350 0.39022 0.39805 0.40440 0.41332 0.42104 0.43734 0.44991 0.46252 0.47109 0.48051 0.48344 0.50510 0.52026 0.53473 0.54353 0.56086 0.56492 0.58273 0.59930 0.60695 0.62144 0.63314 0.64343 0.67532 0.69072 0.70916 0.72661 0.75975 0.78552 0.79119 0.81266 0.84229 0.85565 0.87478 0.89487 0.91942 0.92656 0.93117 0.94777 0.97960 0.98464 0.99963 1.01041 1.04636 1.07509 1.08038 1.09244 1.09939 1.12526 1.13519 1.15986 1.19830 1.20662 1.24127 1.26958 1.29861 1.36926 1.43382 1.52503 1.70249 5.11878 5.12887 5.19947 7.42298 22.34535 22.42448 22.45903 22.53235 22.55074 22.57553 22.61876 22.62282 22.68013 31.43169 31.50186 31.51407 31.57652 41.55388 191.67652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N N N N C C C C C C C C C H H H H H H H H H H H H 0.277454 -0.284282 -0.010625 0.041131 0.039450 -0.621264 0.090878 0.001989 0.233043 -0.388777 -0.414695 -0.762700 -0.758723 0.159255 -0.826189 0.262410 0.231908 0.240914 0.256351 0.251253 0.291786 0.225321 0.328867 0.336510 0.240913 0.275129 0.282693 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 S O N N N N C C C C C C C C C 0.277454 -0.284282 -0.010625 0.041131 0.039450 0.044113 0.090878 0.001989 0.233043 -0.126367 -0.414695 -0.033528 0.009637 0.159255 -0.027454 0.00000 -1.02327734e+00 3.34736118e-01 -2.65662978e-01 2.19034394e+02 -1.93288176e+00 1.72489724e+02 7.22960741e-01 1.46145999e-01 8.63025905e+01 -7.4301 -5.0667 -0.0014 -0.0004 0.0014 3.4324 44.0804 58.3933 67.1629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0318 58.3726 67.1618 82.1230 92.0426 106.7152 113.5890 117.6905 133.8107 153.6206 196.1829 211.3631 224.2477 283.9627 322.3065 349.6874 396.2231 419.9732 425.8234 468.7317 511.9182 517.4824 549.0394 570.2186 589.1510 654.9387 667.0963 673.8318 711.4322 726.8859 788.0287 804.4897 890.7543 936.2055 940.8959 954.9235 979.5762 993.9068 1027.9609 1055.0371 1086.0670 1094.9416 1177.7725 1222.4801 1254.6046 1268.7683 1311.7050 1347.3362 1356.3945 1372.6798 1385.4829 1389.9232 1434.1559 1444.9534 1449.5390 1451.5901 1457.2772 1467.8837 1474.5940 1519.4736 1576.8703 1624.0463 1727.6944 2982.1840 2985.7429 3024.0033 3063.0771 3078.4994 3109.1952 3123.3222 3126.9115 3147.9582 3156.2137 3519.8378 3674.7086 4.2149 3.8278 4.6376 3.4396 2.8620 3.4885 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