Gaussian 09 GINC-KIMIK2075 CBGUSER 000213280 EM64L-G09RevD.01 17-Nov-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 186.17009999999993 0 1 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13462.inp" -scrdir="/scratch/" chk=000213280.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 000213280 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 6 6 6 6 8 8 8 9 9 9 11 11 11 11 13 13 13 7 10 12 10 12 23 5 7 10 7 8 9 14 15 16 17 18 19 20 12 13 21 22 24 25 26 1.7951 1.8036 1.1995 1.3881 1.4471 1.0232 1.3516 1.3151 1.3352 1.4962 1.5336 1.5336 1.122 1.0997 1.0952 1.0959 1.0959 1.0952 1.0997 1.5179 1.5239 1.1108 1.1106 1.0995 1.0957 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 10 12 5 4 7 7 7 8 8 9 1 1 4 6 6 6 15 15 16 6 6 6 18 18 19 1 1 3 12 12 12 13 13 21 2 2 3 11 11 11 24 24 25 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 23 23 7 10 8 9 14 9 14 14 4 6 6 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 3 11 11 24 25 26 25 26 26 87.2825 125.0205 115.989 118.9905 116.3523 114.2315 109.5151 109.5167 109.5247 111.5104 108.3702 108.3695 111.05 120.2875 128.6625 111.3449 111.2116 111.7213 107.3987 107.0584 107.8847 111.7209 111.2119 111.3451 107.885 107.0576 107.3991 118.538 111.0837 130.3783 110.3283 110.1998 110.3685 109.7867 109.7681 106.3108 121.7352 126.9717 111.293 111.5528 111.3798 111.5344 107.9112 106.3152 107.9103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 12 12 23 23 10 10 23 23 7 5 5 4 4 8 8 9 9 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 13 13 21 21 22 22 12 12 12 21 21 21 22 22 22 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 10 10 10 10 10 10 12 12 12 12 5 7 7 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 6 3 5 1 5 1 5 2 11 2 11 10 1 6 1 3 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 0.0006 179.9971 179.9989 -0.001 -179.9643 0.0356 0.0424 -179.9578 0.0179 179.9537 -179.9889 -0.0531 -0.0008 0.0 -179.9962 0.0012 -179.9986 -118.6827 61.3131 118.7456 -61.2585 0.0314 -179.9728 -60.1945 -179.9328 59.4557 61.1821 -58.5563 -179.1677 -179.6216 60.6401 -59.9713 -59.4562 179.9321 60.1929 179.1682 58.5564 -61.1827 59.9714 -60.6403 179.6205 -0.9427 179.1257 120.4547 -59.477 -122.428 57.6403 -59.8034 179.5509 58.919 178.5542 57.9084 -62.7234 62.0376 -58.6081 -179.24 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5193 LenP2D= 16849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.18D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00322 0.00450 0.00530 0.00810 0.01068 0.01131 0.01450 0.01456 0.01683 0.01842 0.02298 0.03475 0.04149 0.04354 0.04739 0.05399 0.05521 0.05523 0.05618 0.05649 0.05658 0.05658 0.05864 0.09301 0.12952 0.13681 0.15601 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16035 0.16159 0.16673 0.17904 0.18404 0.19166 0.22041 0.22845 0.24945 0.25001 0.25081 0.25589 0.25935 0.28727 0.29091 0.29206 0.30286 0.30618 0.31594 0.32540 0.32560 0.33217 0.33712 0.33726 0.33739 0.33844 0.34141 0.34155 0.34196 0.34222 0.34608 0.36900 0.43828 0.44549 0.48619 0.56241 0.59776 0.93797 RFO step: Lambda=-1.67918613D-07. 1 2 3 0.00189547 0.00000226 0.00000000 0.00000094 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.50167 3.51028 2.36211 2.63616 2.69497 1.93144 2.65420 2.50221 2.51292 2.85904 2.93505 2.93503 2.09133 2.08496 2.08807 2.08722 2.08720 2.08808 2.08496 2.90720 2.90689 2.09660 2.09644 2.08407 2.08659 2.08392 1.46679 2.23248 2.02690 2.02380 2.01354 1.96588 1.92334 1.92338 1.88791 1.94087 1.89349 1.89357 1.97926 2.12549 2.17844 1.92147 1.91829 1.94467 1.89837 1.88841 1.89163 1.94464 1.91830 1.92149 1.89169 1.88834 1.89839 2.06943 1.99931 2.21444 1.95662 1.89778 1.89998 1.92391 1.92457 1.85807 2.15795 2.17377 1.95147 1.93459 1.92770 1.93380 1.89727 1.87132 1.89768 0.00108 -3.14134 3.14068 -0.00114 -3.13821 0.00365 0.00186 -3.13948 -0.00218 3.13823 3.14094 -0.00184 -0.00008 -0.00084 -3.14158 0.00097 -3.14087 -2.06394 1.07673 2.07084 -1.07168 0.00338 -3.13913 -1.06006 3.13234 1.03517 1.07809 -1.01269 -3.10986 -3.12397 1.06844 -1.02873 -1.03539 -3.13261 1.05975 3.10967 1.01245 -1.07838 1.02859 -1.06863 3.12373 -0.01455 3.12825 2.11710 -1.02329 -2.14855 0.99424 -1.04444 3.13484 1.03094 3.12207 1.01816 -1.08573 1.07550 -1.02840 -3.13230 -0.00002 0.00003 -0.00001 0.00004 0.00008 -0.00001 0.00012 0.00006 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00009 -0.00003 -0.00001 0.00001 -0.00013 -0.00001 0.00006 0.00006 0.00009 0.00009 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00009 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00014 0.00022 0.00006 -0.00028 0.00002 0.00025 0.00005 0.00004 0.00004 0.00000 -0.00006 -0.00007 -0.00015 0.00026 -0.00011 -0.00009 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00009 0.00000 0.00004 0.00005 0.00024 -0.00025 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00012 -0.00011 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00046 -0.00021 0.00030 0.00048 0.00000 -0.00019 -0.00001 -0.00021 -0.00012 0.00005 -0.00011 0.00006 0.00001 0.00038 0.00011 -0.00039 -0.00020 -0.00027 0.00001 -0.00033 -0.00004 -0.00029 -0.00001 0.00005 0.00003 0.00002 0.00013 0.00011 0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00008 -0.00008 -0.00010 0.00004 0.00003 0.00002 0.00007 -0.00010 0.00006 -0.00011 0.00007 -0.00010 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00046 0.00002 -0.00018 0.00016 0.00027 -0.00005 0.00032 0.00012 0.00004 0.00002 -0.00014 -0.00018 -0.00003 0.00010 0.00006 0.00009 0.00009 0.00005 0.00009 -0.00020 -0.00004 0.00000 -0.00001 0.00006 0.00004 0.00006 -0.00016 -0.00041 -0.00008 0.00049 -0.00012 -0.00035 0.00002 0.00000 -0.00020 0.00001 0.00009 0.00009 0.00031 -0.00048 0.00017 0.00015 0.00000 0.00006 -0.00011 -0.00008 -0.00001 0.00006 -0.00003 0.00016 0.00000 -0.00009 -0.00010 -0.00028 0.00033 -0.00005 0.00010 -0.00005 -0.00009 0.00005 0.00005 -0.00007 -0.00026 0.00034 -0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00225 -0.00130 0.00144 0.00228 0.00084 -0.00011 0.00078 -0.00016 0.00011 -0.00006 0.00017 -0.00001 -0.00003 0.00186 0.00087 -0.00182 -0.00091 0.00008 0.00114 0.00006 0.00112 0.00008 0.00114 -0.00013 -0.00008 -0.00010 -0.00012 -0.00007 -0.00009 0.00005 0.00010 0.00008 -0.00003 -0.00005 0.00000 -0.00006 -0.00008 -0.00003 -0.00023 -0.00024 -0.00020 -0.00006 0.00012 0.00003 0.00021 -0.00013 0.00005 0.00013 0.00013 0.00014 0.00009 0.00010 0.00011 0.00012 0.00013 0.00013 -0.00024 0.00004 -0.00010 0.00013 0.00026 -0.00004 0.00020 0.00011 0.00010 0.00008 -0.00006 -0.00009 -0.00004 0.00006 0.00006 0.00007 0.00007 0.00006 0.00006 -0.00012 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00020 -0.00002 0.00022 -0.00011 -0.00010 0.00007 0.00004 -0.00017 0.00000 0.00003 0.00002 0.00015 -0.00022 0.00007 0.00006 0.00001 0.00004 -0.00006 -0.00005 -0.00001 0.00006 -0.00002 0.00007 0.00000 -0.00005 -0.00005 -0.00004 0.00007 -0.00003 0.00012 -0.00009 -0.00011 0.00005 0.00005 -0.00004 -0.00013 0.00023 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00271 -0.00151 0.00174 0.00275 0.00084 -0.00031 0.00078 -0.00037 -0.00001 -0.00001 0.00005 0.00005 -0.00003 0.00223 0.00099 -0.00221 -0.00110 -0.00019 0.00116 -0.00027 0.00108 -0.00021 0.00114 -0.00009 -0.00005 -0.00008 0.00001 0.00004 0.00002 0.00006 0.00009 0.00006 -0.00002 -0.00004 -0.00001 -0.00014 -0.00016 -0.00013 -0.00019 -0.00021 -0.00018 0.00001 0.00001 0.00009 0.00010 -0.00006 -0.00006 0.00008 0.00009 0.00010 0.00007 0.00008 0.00010 0.00006 0.00007 0.00008 3.50143 3.51031 2.36202 2.63629 2.69523 1.93140 2.65440 2.50232 2.51302 2.85912 2.93499 2.93494 2.09129 2.08502 2.08813 2.08728 2.08727 2.08813 2.08502 2.90708 2.90690 2.09659 2.09643 2.08410 2.08662 2.08395 1.46676 2.23229 2.02688 2.02401 2.01343 1.96578 1.92341 1.92342 1.88775 1.94087 1.89352 1.89359 1.97941 2.12527 2.17850 1.92153 1.91830 1.94471 1.89831 1.88836 1.89163 1.94470 1.91828 1.92156 1.89168 1.88829 1.89834 2.06939 1.99938 2.21441 1.95674 1.89769 1.89987 1.92396 1.92462 1.85803 2.15782 2.17400 1.95136 1.93458 1.92769 1.93380 1.89728 1.87134 1.89768 -0.00164 3.14034 -3.14077 0.00161 -3.13737 0.00334 0.00264 -3.13984 -0.00218 3.13821 3.14100 -0.00179 -0.00011 0.00140 -3.14059 -0.00124 3.14121 -2.06414 1.07788 2.07057 -1.07060 0.00317 -3.13800 -1.06015 3.13229 1.03509 1.07810 -1.01265 -3.10984 -3.12391 1.06852 -1.02867 -1.03542 -3.13266 1.05974 3.10953 1.01229 -1.07850 1.02839 -1.06884 3.12355 -0.01454 3.12826 2.11719 -1.02319 -2.14862 0.99418 -1.04436 3.13493 1.03105 3.12214 1.01825 -1.08564 1.07557 -1.02833 -3.13221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.007651 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.547791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 6 6 6 6 8 8 8 9 9 9 11 11 11 11 13 13 13 7 10 12 10 12 23 5 7 10 7 8 9 14 15 16 17 18 19 20 12 13 21 22 24 25 26 1.853 1.8576 1.25 1.395 1.4261 1.0221 1.4045 1.3241 1.3298 1.5129 1.5532 1.5531 1.1067 1.1033 1.105 1.1045 1.1045 1.105 1.1033 1.5384 1.5383 1.1095 1.1094 1.1028 1.1042 1.1028 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 10 12 5 4 7 7 7 8 8 9 1 1 4 6 6 6 15 15 16 6 6 6 18 18 19 1 1 3 12 12 12 13 13 21 2 2 3 11 11 11 24 24 25 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 23 23 7 10 8 9 14 9 14 14 4 6 6 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 3 11 11 24 25 26 25 26 26 84.0406 127.9119 116.1329 115.9551 115.3673 112.6368 110.1991 110.2017 108.1694 111.2035 108.4888 108.4935 113.4031 121.7815 124.8153 110.0923 109.9101 111.4214 108.7687 108.1981 108.3827 111.4198 109.9105 110.0932 108.3856 108.1941 108.77 118.5698 114.552 126.8782 112.1064 108.7347 108.8607 110.232 110.2697 106.4596 123.6414 124.5477 111.8109 110.8437 110.4489 110.7987 108.7058 107.2186 108.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 12 12 23 23 10 10 23 23 7 5 5 4 4 8 8 9 9 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 13 13 21 21 22 22 12 12 12 21 21 21 22 22 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 10 10 10 10 10 10 12 12 12 12 5 7 7 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 6 3 5 1 5 1 5 2 11 2 11 10 1 6 1 3 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 24 25 26 24 25 26 24 25 0.0617 180.0145 -180.0526 -0.0656 -179.8059 0.2089 0.1065 -179.8787 -0.1247 179.8072 179.9627 -0.1054 -0.0047 -0.048 -179.9991 0.0554 180.0412 -118.2553 61.6919 118.6502 -61.4026 0.1939 -179.8589 -60.7372 179.4699 59.3111 61.7698 -58.0231 -178.1818 -178.9902 61.2168 -58.9419 -59.3236 -179.4854 60.7192 178.1708 58.009 -61.7864 58.9337 -61.2281 178.9765 -0.8336 179.2353 121.3007 -58.6304 -123.1031 56.9658 -59.842 179.6132 59.0687 178.8812 58.3364 -62.208 61.6219 -58.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.17009999999993 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667538 0.000000 2.751734 2.314962 0.000000 2.578346 4.240886 3.608779 0.000000 2.601583 2.902811 2.472050 1.351557 0.000000 2.858330 6.566818 5.279524 2.535060 3.712485 0.000000 1.795114 5.079068 3.840294 1.315116 2.265882 1.496167 0.000000 3.890163 7.164445 6.098460 3.118998 4.340140 1.533586 2.474547 0.000000 3.890739 7.163827 6.098816 3.118633 4.340017 1.533585 2.474571 2.535450 0.000000 1.803595 2.877030 1.388133 2.256260 1.335185 3.954998 2.483623 4.774062 4.774308 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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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22732 0.97816 1.00671 1.08440 0.85818 1.79246 1.79845 1.80572 0.21115 0.20994 0.20966 0.63001 0.71047 0.79281 0.32791 0.56802 0.85229 1.13247 0.85917 0.98017 0.83027 1.33052 1.08613 0.99010 0.40221 0.17474 0.34133 1.15917 0.83111 0.82548 0.73444 0.95018 0.98805 1.17743 0.08708 0.15822 0.48261 1.15984 0.83016 0.89785 0.75496 0.89004 1.11254 0.89463 0.02219 0.21520 0.26457 1.15988 0.83015 0.90163 0.74781 0.90947 1.05834 0.91616 0.02584 0.18198 0.27660 1.17429 0.81414 0.72579 0.57535 0.83383 0.92040 0.88254 0.02448 0.12973 0.01627 1.17458 0.81378 0.78211 0.49832 0.93434 0.79699 0.81142 -0.11016 0.12186 0.30120 1.17423 0.81433 0.72766 0.68540 0.91550 0.92637 0.87713 0.20285 0.22166 0.15002 1.17423 0.81433 0.72766 0.68541 0.91542 0.92606 0.87752 0.20276 0.22112 0.15065 1.17447 0.81415 0.78381 0.39318 0.86162 0.84837 0.84693 0.01316 0.15945 0.24781 1.17422 0.81421 0.72287 0.65141 0.86751 0.90145 0.92499 0.09959 0.17943 0.20763 1.17455 0.81405 0.79521 0.24137 0.88056 0.87335 0.73493 0.06447 0.03380 0.14515 1.17420 0.81438 0.72538 0.67865 0.87778 0.90646 0.93943 0.15749 0.15621 0.24049 0.50923 0.26937 0.50956 0.24604 0.51459 0.26411 0.51421 0.26081 0.51421 0.26080 0.51459 0.26412 0.50956 0.24603 0.50698 0.25404 0.50721 0.25494 0.49205 0.18045 0.51003 0.25338 0.51411 0.26619 0.50982 0.25235 0.4106 -5.8912 0.0132 5.9055 -65.6840 -89.8660 -84.6428 -7.5889 0.0295 0.0045 14.3802 -9.8018 -4.5785 -7.5889 0.0295 0.0045 36.1043 34.7806 0.3328 15.4504 -14.4132 0.2090 13.2878 17.8728 0.1571 -0.0516 -4536.4064 -502.6378 -268.5408 -57.1376 1.3391 -38.2359 0.4010 0.6993 0.1741 -911.6682 -861.0376 -128.8709 -0.0606 0.3871 -2.3089 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 0 186.17009999999993 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.814733 0.000000 2.806242 2.360372 0.000000 2.671331 4.338112 3.626228 0.000000 2.696595 2.950351 2.437378 1.404543 0.000000 2.945453 6.668353 5.329664 2.515903 3.753448 0.000000 1.853003 5.174272 3.853960 1.324113 2.306414 1.512941 0.000000 3.991414 7.259850 6.149441 3.110110 4.385898 1.553163 2.514763 0.000000 3.994923 7.256209 6.150174 3.107891 4.384695 1.553150 2.514791 2.563115 0.000000 1.857558 2.976354 1.394997 2.275697 1.329781 3.981997 2.483829 4.808279 4.808879 0.000000 5.190020 2.471884 2.455780 5.908779 4.562015 7.782052 6.295650 8.545789 8.543875 3.813854 0.000000 4.193029 1.249977 1.426115 4.449324 3.069912 6.497661 4.987120 7.214612 7.212860 2.534684 1.538422 0.000000 6.615071 2.853775 3.816456 6.962455 5.563117 9.047375 7.538176 9.733652 9.735083 5.072917 1.538261 2.552282 0.000000 2.881955 7.224509 5.580610 3.377373 4.431324 1.106683 2.134935 2.174220 2.174270 4.346401 8.020954 6.873840 9.385660 0.000000 4.462182 6.972410 6.220582 2.868265 4.161577 2.192485 2.770627 1.103313 2.823237 4.868823 8.536640 7.116590 9.598646 3.092353 0.000000 4.877108 8.349207 7.193900 4.135288 5.451649 2.191376 3.472341 1.104960 2.790839 5.851978 9.609613 8.293035 10.820013 2.516170 1.795198 0.000000 3.876515 7.174708 5.963828 3.414432 4.472842 2.210276 2.779974 1.104507 3.531567 4.727281 8.292342 7.044224 9.499284 2.523862 1.788406 1.791824 0.000000 3.882734 7.168546 5.965225 3.411098 4.470960 2.210240 2.780083 3.531550 1.104501 4.728430 8.289078 7.041278 9.501927 2.523843 3.842590 3.802535 4.389962 0.000000 4.880058 8.346021 7.194563 4.133565 5.450650 2.191371 3.472366 2.790731 1.104962 5.852492 9.607948 8.291526 10.821317 2.516312 3.158046 2.562328 3.802519 1.791854 0.000000 4.465253 6.968303 6.221117 2.865643 4.160089 2.192484 2.770531 2.823382 1.103313 4.869236 8.534448 7.114548 9.599914 3.092393 2.634988 3.158430 3.842669 1.788355 1.795213 0.000000 5.197308 3.172814 2.699539 6.197259 4.921962 7.891837 6.449554 8.824047 8.558257 4.040729 1.109473 2.166587 2.185768 8.039440 8.898899 9.848203 8.638420 8.167682 9.610904 8.627684 0.000000 5.184561 3.183306 2.688795 6.195358 4.920824 7.885320 6.443418 8.556797 8.815309 4.033518 1.109390 2.168165 2.186187 8.030647 8.628794 9.608617 8.168227 8.626319 9.839514 8.892078 1.777404 0.000000 2.825168 3.228628 1.022072 4.325780 3.303337 5.652058 4.273359 6.542886 6.545368 2.060737 2.497517 2.086699 4.016643 5.706687 6.767450 7.537875 6.283216 6.287721 7.540095 6.769711 2.485933 2.464640 0.000000 6.893460 2.819947 4.130668 6.993750 5.604051 9.171268 7.667129 9.691584 9.927195 5.269819 2.188555 2.813538 1.102841 9.578668 9.479162 10.792896 9.400073 9.812291 11.004893 9.726370 3.106075 2.546564 4.462152 0.000000 7.372239 3.946665 4.631690 7.957500 6.569923 9.943233 8.445863 10.662128 10.661439 5.962844 2.184552 3.509422 1.104174 10.204792 10.584543 11.739779 10.385443 10.384355 11.739183 10.583602 2.519700 2.523967 4.632065 1.793469 0.000000 6.898819 2.799389 4.133368 6.988204 5.597756 9.170835 7.666199 9.921661 9.693348 5.269774 2.187925 2.806738 1.102761 9.580884 9.718248 11.000146 9.805071 9.405945 10.794734 9.478193 2.549129 3.105925 4.471748 1.775487 1.793665 0.000000 2.2140806 0.2716039 0.2564410 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= 158 158 158 158 158 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= 5886 NPrTT= 29231 LenC2= 5170 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.23D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -948.973903891794 -948.464771540036 0.509132351757 -949.075290518706 -0.610518978670 -949.330656906919 -0.255366388213 -949.326805419943 0.003851486976 -949.344984926182 -0.018179506239 -949.356438208275 -0.011453282092 -949.356600302124 -0.000162093849 -949.356613071634 -0.000012769510 -949.356680234887 -0.000067163253 -949.356678741237 0.000001493651 -949.356680552506 -0.000001811270 -949.356680492346 0.000000060161 -949.356680574216 -0.000000081870 -949.356680576830 -0.000000002614 -949.356680576918 -0.000000000088 -949.356680576932 -0.000000000014 -949.356680576926 0.000000000006 -949.356680577 18 9.463116965450e+02 -3.981707276920e+03 1.210606442881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61527032e-01 -2.31779218e+00 5.17707567e-03 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 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000844493 -0.038776240 0.000092231 0.000483112 0.075021709 -0.000128145 0.004297219 0.007779094 -0.000049049 -0.028354235 0.019662250 -0.000061537 0.039169573 0.009233730 0.000000347 -0.004744981 -0.005387933 0.000013358 0.002203067 -0.008596120 0.000022466 -0.002959248 0.005314497 -0.006754642 -0.002963243 0.005354803 0.006723077 -0.008803818 0.003413635 0.000014408 0.007776170 -0.005713161 0.000098760 -0.012574688 -0.077412154 0.000149602 0.007225946 0.005678545 0.000033675 0.004018845 0.008652314 -0.000021850 0.001840540 0.002705233 0.001879619 -0.006469819 -0.002362313 0.001053208 0.002439609 -0.003277293 -0.004547134 0.002434618 -0.003251525 0.004567246 -0.006469175 -0.002367897 -0.001049643 0.001842783 0.002692458 -0.001891711 -0.002232981 0.000837384 -0.000946188 -0.002319152 0.000838625 0.000927139 0.002682835 0.002028988 -0.000015419 -0.000956499 0.000894999 -0.002613602 0.004258691 -0.003854479 0.000051757 -0.000980678 0.000890849 0.002452028 0.077412154 0.014806641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.368117905740 -949.368146378589 -0.000028472849 -949.368140029361 0.000006349228 -949.368147208559 -0.000007179199 -949.368147410042 -0.000000201483 -949.368147421859 -0.000000011817 -949.368147423838 -0.000000001980 -949.368147424047 -0.000000000209 -949.368147424066 -0.000000000019 -949.368147424067 -0.000000000001 -949.368147424 10 9.456909809920e+02 -3.957568206784e+03 1.198932634609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -88.132546 -18.756380 -14.069711 -14.038370 -14.035317 -10.023903 -10.014807 -9.976610 -9.933606 -9.926960 -9.893695 -9.891797 -9.891756 -7.733782 -5.754941 -5.751926 -5.745351 -0.974770 -0.955093 -0.885525 -0.779399 -0.742401 -0.715499 -0.712350 -0.627582 -0.622192 -0.586913 -0.560751 -0.547048 -0.502147 -0.461806 -0.441047 -0.435598 -0.429418 -0.405830 -0.393107 -0.382496 -0.376151 -0.370187 -0.351539 -0.345579 -0.341487 -0.328496 -0.322912 -0.315967 -0.310268 -0.304684 -0.292371 -0.262649 -0.259828 -0.228944 -0.219031 -0.208311 -0.079169 -0.053350 -0.041299 0.002300 0.018471 0.042324 0.079739 0.086254 0.112054 0.113027 0.117816 0.129074 0.139808 0.146965 0.155472 0.158105 0.158521 0.169052 0.181311 0.182026 0.182875 0.184406 0.190550 0.195372 0.213604 0.216524 0.241753 0.252808 0.256199 0.262920 0.270849 0.276445 0.286495 0.292081 0.304631 0.325007 0.332228 0.338074 0.340399 0.357771 0.368822 0.378320 0.380912 0.405152 0.413941 0.425599 0.434770 0.437035 0.452860 0.456222 0.491961 0.507615 0.531788 0.537267 0.540458 0.566023 0.577461 0.585392 0.600361 0.601933 0.645493 0.646060 0.668613 0.701795 0.763782 0.776300 0.801318 0.827343 0.864725 0.869445 0.893808 0.907648 0.942759 0.954094 0.959973 1.013424 1.031071 1.049774 1.054981 1.058422 1.078645 1.079149 1.102371 1.117974 1.130101 1.148076 1.160898 1.215683 1.258103 1.335781 1.369443 1.393386 1.510598 1.666574 5.077231 5.089208 5.165726 7.439521 22.394849 22.406041 22.434056 22.560260 22.586918 22.612160 22.635154 22.656782 31.439534 31.459624 31.535290 41.530335 191.702327 121.095855 29.116771 22.044847 22.046537 22.046879 15.958292 15.956051 15.953879 15.958959 15.956651 15.957478 15.956986 15.957289 18.392510 17.455804 17.459416 17.470608 2.374248 2.069789 2.137752 1.865499 1.997595 1.751020 1.629835 1.703756 1.352887 1.632917 1.608860 1.549734 1.750340 1.543622 1.416685 1.026032 1.242176 1.169704 1.393749 1.728516 1.156491 2.140472 1.277966 1.337436 1.084589 1.301005 1.340529 1.130081 1.248054 1.166041 1.735942 1.836843 1.899166 2.205400 1.839901 2.416048 2.001928 1.990376 2.086182 2.169827 2.678597 1.503946 1.119517 1.465485 1.173405 1.020194 1.236276 1.956655 1.599813 1.100344 1.230075 1.261955 1.379122 1.410651 1.273334 1.098579 1.031175 0.979612 1.372166 1.453395 1.263244 1.537075 1.698415 1.219507 1.353304 1.603237 1.432205 1.488663 1.533691 2.139816 1.209116 1.602128 1.029904 2.049494 1.740656 1.769477 2.744913 1.341297 2.240103 2.402873 1.596596 2.523504 2.654965 2.430496 2.236420 2.500366 2.539773 2.989114 3.077745 2.069260 2.478024 2.096446 2.344301 1.900822 2.247131 2.398933 2.275392 1.969634 2.254393 2.313838 2.447320 2.635118 2.624954 3.029680 2.675253 2.750786 3.045485 2.856592 3.171106 2.871941 2.803641 2.903054 2.908121 2.718870 2.484175 2.674774 2.664027 2.627582 2.570104 2.693216 2.562214 2.667216 2.624078 2.521442 3.542697 2.805805 3.364993 3.766509 4.015847 5.100901 13.839557 13.893736 13.870335 29.797634 57.402041 57.407178 57.410205 57.404182 57.402478 57.397036 57.377841 57.377367 80.086719 80.078592 80.044020 105.846089 495.301191 9.456909809920D+02 PT891.800S 2017-11-17T08:08:22.000+01:00 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.195285 -0.127115 -0.393753 -0.041974 -0.007857 -0.096822 -0.124451 -0.695150 -0.695173 -0.142951 -0.543318 0.242556 -0.670493 0.221404 0.244402 0.221302 0.224979 0.224985 0.221291 0.244412 0.238986 0.237844 0.327504 0.236587 0.219700 0.237821 0.00000 -10.02390 -10.01481 -9.97661 -9.93361 -9.92696 -9.89370 -9.89180 -9.89176 -7.73378 -5.75494 -5.75193 -5.74535 -0.97477 -0.95509 -0.88553 -0.77940 -0.74240 -0.71550 -0.71235 -0.62758 -0.62219 -0.58691 -0.56075 -0.54705 -0.50215 -0.46181 -0.44105 -0.43560 -0.42942 -0.40583 -0.39311 -0.38250 -0.37615 -0.37019 -0.35154 -0.34558 -0.34149 -0.32850 -0.32291 -0.31597 -0.31027 -0.30468 -0.29237 -0.26265 -0.25983 -0.22894 -0.21903 -0.20831 -0.07917 -0.05335 -0.04130 0.00230 0.01847 0.04232 0.07974 0.08625 0.11205 0.11303 0.11782 0.12907 0.13981 0.14696 0.15547 0.15811 0.15852 0.16905 0.18131 0.18203 0.18288 0.18441 0.19055 0.19537 0.21360 0.21652 0.24175 0.25281 0.25620 0.26292 0.27085 0.27644 0.28649 0.29208 0.30463 0.32501 0.33223 0.33807 0.34040 0.35777 0.36882 0.37832 0.38091 0.40515 0.41394 0.42560 0.43477 0.43703 0.45286 0.45622 0.49196 0.50762 0.53179 0.53727 0.54046 0.56602 0.57746 0.58539 0.60036 0.60193 0.64549 0.64606 0.66861 0.70180 0.76378 0.77630 0.80132 0.82734 0.86472 0.86944 0.89381 0.90765 0.94276 0.95409 0.95997 1.01342 1.03107 1.04977 1.05498 1.05842 1.07864 1.07915 1.10237 1.11797 1.13010 1.14808 1.16090 1.21568 1.25810 1.33578 1.36944 1.39339 1.51060 1.66657 5.07723 5.08921 5.16573 7.43952 22.39485 22.40604 22.43406 22.56026 22.58692 22.61216 22.63515 22.65678 31.43953 31.45962 31.53529 41.53034 191.70233 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 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 -88.13255 -18.75638 -14.06971 -14.03837 -14.03532 -10.02390 -10.01481 -9.97661 -9.93361 -9.92696 -9.89370 -9.89180 -9.89176 -7.73378 -5.75494 -5.75193 -5.74535 -0.97477 -0.95509 -0.88553 -0.77940 -0.74240 -0.71550 -0.71235 -0.62758 -0.62219 -0.58691 -0.56075 -0.54705 -0.50215 -0.46181 -0.44105 -0.43560 -0.42942 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22.58692 22.61216 22.63515 22.65678 31.43953 31.45962 31.53529 41.53034 191.70233 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00040 0.00165 0.00000 0.00214 0.00490 0.00094 0.00549 0.01944 0.01793 -0.00142 0.00870 0.00003 -0.00797 0.00537 0.00250 0.00576 -0.00190 0.00022 -0.00006 0.00654 -0.00004 -0.00811 0.01149 -0.00003 -0.00332 0.00000 -0.00028 0.00000 0.00010 0.00203 0.00000 0.00000 0.00099 0.00000 0.00000 -0.00115 0.00087 0.00000 0.00055 0.00000 0.00020 0.00001 0.00008 0.01590 0.00218 -0.00091 0.00125 -0.00137 -0.00001 -0.00138 -0.00144 0.00268 -0.00118 -0.00187 0.00031 0.00188 -0.00273 -0.00053 -0.00003 0.00001 0.00000 -0.00050 0.00011 0.00001 -0.00645 -0.00122 -0.00008 0.00204 0.00121 0.00006 -0.00243 0.00003 -0.00336 0.00003 0.00261 -0.00005 -0.00170 -0.00001 0.00196 0.00305 -0.00064 -0.00753 0.00438 -0.00013 0.00385 -0.00288 0.00135 -0.00026 -0.00475 0.00081 -0.00005 0.00271 -0.00008 -0.00102 -0.00228 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5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74109 1.22727 0.97887 1.00648 1.08797 0.86739 1.79156 1.79662 1.80640 0.21161 0.21056 0.20980 0.61371 0.68198 0.79777 0.35561 0.56309 0.87559 1.13256 0.85911 0.98237 0.85451 1.33274 1.04759 0.98705 0.42156 0.19556 0.35708 1.15915 0.83112 0.82603 0.72782 0.95224 0.99311 1.17508 0.07601 0.15755 0.47703 1.15998 0.83005 0.90473 0.78821 0.87220 1.08784 0.89008 0.04802 0.20791 0.27562 1.16000 0.83004 0.90966 0.76751 0.88762 1.04345 0.91330 0.04573 0.17324 0.27996 1.17432 0.81412 0.72575 0.59029 0.82240 0.92436 0.87448 0.03341 0.12816 0.02446 1.17468 0.81377 0.78340 0.52167 0.92182 0.78299 0.79051 -0.10441 0.10872 0.28906 1.17427 0.81435 0.72717 0.69351 0.90890 0.92224 0.86948 0.19967 0.21915 0.14952 1.17427 0.81435 0.72716 0.69358 0.90896 0.92174 0.86995 0.19976 0.21831 0.15030 1.17455 0.81412 0.78439 0.40802 0.84765 0.84036 0.83619 0.01800 0.14882 0.24274 1.17425 0.81421 0.72295 0.65880 0.85977 0.89538 0.92337 0.10313 0.18453 0.19936 1.17461 0.81410 0.79394 0.26389 0.87052 0.86272 0.72492 0.07749 0.02715 0.15826 1.17423 0.81439 0.72553 0.68367 0.86642 0.90440 0.93875 0.15107 0.15649 0.24048 0.51526 0.26640 0.50793 0.24899 0.51067 0.27288 0.51066 0.26759 0.51066 0.26757 0.51067 0.27295 0.50792 0.24892 0.50810 0.25575 0.50831 0.25688 0.49346 0.17658 0.50841 0.25573 0.51061 0.27620 0.50830 0.25461 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.176632 -0.170124 -0.375148 -0.064630 -0.010514 -0.111754 -0.082223 -0.678256 -0.678376 -0.114852 -0.535747 0.232418 -0.655424 0.218337 0.243084 0.216445 0.221746 0.221776 0.216381 0.243166 0.236145 0.234814 0.329964 0.235861 0.213196 0.237084 0.00000 6.46383896e-03 -2.36574528e+00 4.79612015e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0164 -6.0131 0.0122 6.0132 -66.2460 -90.0790 -85.0893 -8.2394 0.0144 0.0212 14.2254 -9.6076 -4.6179 -8.2394 0.0144 0.0212 29.2840 38.7705 0.6505 13.1460 -16.2743 0.3073 13.2349 19.0148 0.2359 -0.0127 -4624.4656 -533.9590 -272.1357 -72.0579 1.1105 -50.4130 -0.0055 0.6147 -0.2533 -937.0520 -879.2309 -135.2278 -0.1496 0.3177 -4.8206 0 -949.3681474 6.109E-9 3.534E-5 10.5762655,-7.1429938,-3.4332717,-6.1257784,0.0107326,0.01577 C01 [X(C8H13N3O1S1)] 0.0064638 -2.3657453 0.0047961 @ -0.000046236 -0.000010289 0.000080043 -0.000016949 -0.000012262 0.000008241 -0.000012520 -0.000074631 -0.000008547 -0.000123844 0.000083547 0.000057098 0.000113134 0.000036786 0.000034644 -0.000049328 0.000008230 -0.000010746 0.000070404 -0.000079219 -0.000076923 0.000006864 -0.000010729 0.000014643 0.000014871 -0.000010415 -0.000022334 -0.000014106 -0.000029341 -0.000071086 -0.000008403 0.000007658 0.000007030 0.000088641 0.000061436 -0.000015224 0.000015388 0.000010266 0.000000619 0.000012365 0.000005023 0.000004316 0.000000430 0.000004800 -0.000001423 -0.000018580 -0.000001583 -0.000001459 0.000003127 -0.000002473 -0.000015801 0.000002022 -0.000004344 0.000016059 -0.000016437 -0.000004011 -0.000002350 0.000000926 0.000003220 0.000003538 -0.000010539 0.000001743 -0.000002431 -0.000013230 0.000004667 0.000002104 -0.000005550 0.000011788 -0.000003009 -0.000001605 0.000001760 -0.000002665 0.000009361 -0.000001927 0.000000242 -0.000000207 0.000000302 0.000005420 186.17009999999993 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000213280 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.17009999999993 0 1 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16194.inp" -scrdir="/scratch/" chk=000213280-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213280 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000122 0.000034 0.052147 0.019381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.127014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.5764027134 164 376 164 53 53 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 0 186.17009999999993 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.814732 0.000000 2.806242 2.360372 0.000000 2.671332 4.338111 3.626228 0.000000 2.696596 2.950351 2.437379 1.404543 0.000000 2.945453 6.668353 5.329663 2.515904 3.753448 0.000000 1.853003 5.174272 3.853961 1.324113 2.306414 1.512940 0.000000 3.991415 7.259850 6.149442 3.110111 4.385898 1.553164 2.514763 0.000000 3.994924 7.256209 6.150174 3.107891 4.384695 1.553150 2.514791 2.563115 0.000000 1.857558 2.976354 1.394997 2.275698 1.329781 3.981997 2.483830 4.808280 4.808879 0.000000 5.190020 2.471885 2.455780 5.908780 4.562015 7.782052 6.295650 8.545789 8.543876 3.813854 0.000000 4.193028 1.249977 1.426115 4.449324 3.069912 6.497661 4.987120 7.214612 7.212860 2.534684 1.538423 0.000000 6.615070 2.853775 3.816456 6.962455 5.563117 9.047375 7.538176 9.733652 9.735083 5.072917 1.538261 2.552282 0.000000 2.881956 7.224508 5.580610 3.377373 4.431324 1.106683 2.134935 2.174220 2.174270 4.346401 8.020954 6.873840 9.385660 0.000000 4.462183 6.972410 6.220582 2.868265 4.161578 2.192486 2.770627 1.103313 2.823237 4.868823 8.536640 7.116590 9.598646 3.092354 0.000000 4.877109 8.349207 7.193901 4.135289 5.451650 2.191376 3.472341 1.104960 2.790839 5.851979 9.609614 8.293036 10.820013 2.516170 1.795198 0.000000 3.876514 7.174708 5.963828 3.414432 4.472842 2.210276 2.779973 1.104507 3.531567 4.727280 8.292342 7.044223 9.499284 2.523861 1.788405 1.791824 0.000000 3.882735 7.168547 5.965226 3.411099 4.470961 2.210240 2.780084 3.531550 1.104502 4.728431 8.289079 7.041278 9.501928 2.523844 3.842591 3.802535 4.389962 0.000000 4.880059 8.346022 7.194563 4.133566 5.450651 2.191372 3.472367 2.790731 1.104962 5.852493 9.607948 8.291526 10.821317 2.516312 3.158047 2.562329 3.802519 1.791854 0.000000 4.465253 6.968303 6.221117 2.865642 4.160089 2.192484 2.770531 2.823381 1.103313 4.869236 8.534448 7.114548 9.599914 3.092394 2.634988 3.158430 3.842668 1.788355 1.795214 0.000000 5.197307 3.172814 2.699538 6.197258 4.921962 7.891836 6.449554 8.824047 8.558256 4.040728 1.109473 2.166587 2.185768 8.039439 8.898898 9.848203 8.638419 8.167682 9.610903 8.627683 0.000000 5.184560 3.183306 2.688795 6.195358 4.920824 7.885320 6.443418 8.556797 8.815309 4.033517 1.109389 2.168164 2.186186 8.030647 8.628794 9.608617 8.168226 8.626319 9.839514 8.892077 1.777405 0.000000 2.825168 3.228628 1.022072 4.325780 3.303337 5.652058 4.273359 6.542886 6.545368 2.060738 2.497517 2.086699 4.016643 5.706688 6.767450 7.537876 6.283216 6.287721 7.540095 6.769711 2.485932 2.464639 0.000000 6.893459 2.819947 4.130667 6.993749 5.604050 9.171267 7.667129 9.691583 9.927195 5.269818 2.188555 2.813538 1.102841 9.578668 9.479161 10.792896 9.400072 9.812291 11.004893 9.726369 3.106075 2.546563 4.462151 0.000000 7.372238 3.946664 4.631690 7.957499 6.569922 9.943232 8.445862 10.662127 10.661439 5.962843 2.184551 3.509422 1.104173 10.204792 10.584543 11.739779 10.385442 10.384355 11.739183 10.583601 2.519701 2.523966 4.632065 1.793468 0.000000 6.898819 2.799389 4.133368 6.988204 5.597756 9.170835 7.666199 9.921661 9.693348 5.269774 2.187926 2.806738 1.102761 9.580884 9.718248 11.000146 9.805070 9.405945 10.794734 9.478193 2.549129 3.105925 4.471748 1.775488 1.793665 0.000000 C8H13N3OS 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 0 186.17009999999993 AuxInfo=1/0/N:13,8,9,11,6,12,7,10,3,4,5,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CC3CCC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s6;s6;s1s3s5;;s2s3s11;s11;s6;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2140801 0.2716039 0.2564410 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= 5886 NPrTT= 29231 LenC2= 5170 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.23D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -948.984512339202 -948.230364171314 0.754148167888 -948.979503591716 -0.749139420402 -949.339185979050 -0.359682387334 -949.328248738854 0.010937240196 -949.346390444645 -0.018141705790 -949.367611814221 -0.021221369576 -949.368076081725 -0.000464267504 -949.368113232163 -0.000037150438 -949.368127500257 -0.000014268094 -949.368144393042 -0.000016892784 -949.368144299505 0.000000093537 -949.368144505205 -0.000000205700 -949.368144524617 -0.000000019411 -949.368144564987 -0.000000040370 -949.368144567079 -0.000000002092 -949.368144567091 -0.000000000012 -949.368144567117 -0.000000000026 -949.368144567116 0.000000000001 -949.368144567 19 9.456909759120e+02 -3.957568114428e+03 1.198932591235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790993. 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= 13530 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= 7.26D-15 1.23D-09 XBig12= 3.09D+02 1.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 2.58D+02 2.86D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 1.33D+00 1.92D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 9.71D-04 4.25D-03. 51 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.91D-07 4.96D-05. 8 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.62D-11 6.65D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.58D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.924 -0.691 120.169 -0.028 -0.053 80.521 298.713 -13.750 310.063 -0.051 -0.289 122.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.500S 2017-11-17T08:15:10.000+01:00 -88.13255 -18.75638 -14.06971 -14.03837 -14.03532 -10.02390 -10.01481 -9.97661 -9.93361 -9.92696 -9.89369 -9.89180 -9.89176 -7.73378 -5.75494 -5.75193 -5.74535 -0.97477 -0.95509 -0.88552 -0.77940 -0.74240 -0.71550 -0.71235 -0.62758 -0.62219 -0.58691 -0.56075 -0.54705 -0.50215 -0.46181 -0.44105 -0.43560 -0.42942 -0.40583 -0.39311 -0.38250 -0.37615 -0.37019 -0.35154 -0.34558 -0.34149 -0.32850 -0.32291 -0.31597 -0.31027 -0.30468 -0.29237 -0.26265 -0.25983 -0.22894 -0.21903 -0.20831 -0.07917 -0.05335 -0.04130 0.00230 0.01847 0.04232 0.07974 0.08625 0.11205 0.11303 0.11782 0.12907 0.13981 0.14697 0.15547 0.15811 0.15852 0.16905 0.18131 0.18203 0.18288 0.18441 0.19055 0.19537 0.21360 0.21652 0.24175 0.25281 0.25620 0.26292 0.27085 0.27644 0.28649 0.29208 0.30463 0.32501 0.33223 0.33807 0.34040 0.35777 0.36882 0.37831 0.38091 0.40515 0.41394 0.42560 0.43477 0.43703 0.45286 0.45622 0.49196 0.50761 0.53179 0.53727 0.54045 0.56602 0.57746 0.58539 0.60036 0.60193 0.64550 0.64606 0.66861 0.70180 0.76378 0.77630 0.80132 0.82734 0.86473 0.86944 0.89381 0.90765 0.94276 0.95409 0.95997 1.01342 1.03107 1.04977 1.05498 1.05842 1.07864 1.07915 1.10237 1.11797 1.13010 1.14808 1.16090 1.21568 1.25810 1.33578 1.36944 1.39339 1.51060 1.66657 5.07723 5.08921 5.16572 7.43952 22.39485 22.40604 22.43406 22.56026 22.58692 22.61216 22.63515 22.65678 31.43953 31.45962 31.53529 41.53034 191.70233 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.176643 -0.170117 -0.375146 -0.064629 -0.010513 -0.111776 -0.082240 -0.678241 -0.678360 -0.114843 -0.535737 0.232399 -0.655427 0.218343 0.243082 0.216442 0.221745 0.221774 0.216379 0.243163 0.236143 0.234813 0.329964 0.235860 0.213197 0.237084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N C C C C C C C C 0.176643 -0.170117 -0.045182 -0.064629 -0.010513 0.106567 -0.082240 0.003028 0.002955 -0.114843 -0.064781 0.232399 0.030714 0.00000 -1.72509957e-02 2.36569771e+00 -5.35021925e-03 2.00923702e+02 -6.90756845e-01 1.20168946e+02 -2.82468543e-02 -5.33491383e-02 8.05208026e+01 -24.4572 -22.1446 -7.3779 -4.0388 -0.0031 -0.0022 -0.0018 6.1912 20.7511 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 -22.9141 -21.5816 15.1365 47.0162 80.4567 108.0877 172.4490 176.4056 212.2777 222.0963 239.7265 244.7155 266.9375 294.6982 341.3549 408.1775 418.5110 531.0966 541.1204 576.0078 577.9982 597.6931 613.5691 640.5226 681.1960 768.5399 803.2823 860.4732 865.3366 924.9814 957.1978 976.9074 991.0640 1024.0491 1064.1559 1077.7905 1096.2710 1109.4664 1125.7129 1151.7636 1179.8584 1252.7529 1289.6006 1323.9957 1340.3306 1375.9648 1392.5027 1399.5804 1442.7029 1462.0678 1464.9515 1466.1203 1467.0633 1470.9808 1476.4530 1478.9638 1494.7529 1508.7815 1670.7595 2968.6584 2986.5991 2988.4450 3003.4205 3008.9871 3018.0163 3083.1073 3087.2617 3097.4462 3100.7164 3104.0487 3109.3100 3542.6639 3.8374 5.8172 1.8908 3.7168 4.3633 3.3738 3.4442 1.2439 1.0397 4.1024 3.8830 1.4583 2.3652 4.9567 5.1015 2.8719 6.5039 7.8916 3.0057 2.1939 5.7623 2.3003 4.8965 3.4580 4.8865 7.1918 1.3633 3.7856 4.5411 1.1564 1.4730 4.5295 2.5375 2.4141 2.8398 1.5910 1.9063 2.6026 2.7879 2.9499 2.1156 1.1755 1.3137 1.6973 1.5516 1.1844 1.2180 1.2056 1.1623 1.0444 3.2520 1.5946 1.0435 1.0486 1.0538 1.0535 1.2805 5.5948 6.6721 1.0593 1.0346 1.0353 1.0363 1.0844 1.1000 1.1008 1.1001 1.1014 1.1004 1.1004 1.1004 1.0771 0.0012 0.0016 0.0003 0.0048 0.0166 0.0232 0.0603 0.0228 0.0276 0.1192 0.1315 0.0515 0.0993 0.2536 0.3502 0.2819 0.6712 1.3115 0.5185 0.4289 1.1342 0.4842 1.0861 0.8359 1.3360 2.5028 0.5183 1.6514 2.0035 0.5829 0.7951 2.5469 1.4684 1.4916 1.8947 1.0889 1.3498 1.8875 2.0815 2.3056 1.7352 1.0870 1.2873 1.7530 1.6423 1.3212 1.3915 1.3913 1.4253 1.3154 4.1119 2.0194 1.3232 1.3368 1.3535 1.3577 1.6856 7.5039 10.9734 5.5006 5.4372 5.4477 5.5076 5.7845 5.9031 6.1651 6.1776 6.2261 6.2334 6.2467 6.2682 7.9647 2.9457 1.2945 1.1858 1.8765 1.7652 0.6851 2.1491 0.7982 0.0768 1.8372 2.1791 0.8213 3.3605 1.6053 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