Gaussian 09 GINC-KIMIK2026 CBGUSER 000276741 EM64L-G09RevD.01 21-Mar-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 152.1307 0 1 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32595.inp" -scrdir="/scratch/" chk=000276741.chk nprocshared=4 mem=7GB #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 000276741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 2 3 4 5 9 10 21 22 8 9 15 16 8 10 17 18 19 20 11 12 13 14 1.4436 1.4436 1.7029 1.7242 1.492 1.492 1.0174 1.0173 1.5338 1.5383 1.1092 1.1053 1.5338 1.5383 1.1053 1.1092 1.1065 1.1061 1.1165 1.1132 1.1132 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 1 1 21 8 8 8 9 9 15 8 8 8 10 10 17 6 6 6 7 7 19 4 4 4 6 6 11 4 4 4 7 7 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 10 10 21 22 22 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 6 11 12 11 12 12 7 13 14 13 14 14 122.5891 108.2053 105.6207 108.2099 105.6188 105.3213 116.5231 116.5231 114.1384 118.3399 118.341 108.964 111.1728 109.6091 110.6334 109.3353 109.5563 106.4123 111.1719 110.6337 109.609 109.5572 109.3354 106.4119 110.1533 110.2003 110.0399 110.2001 110.0399 106.1348 109.833 108.3042 111.5559 109.5166 109.8304 107.7466 109.8322 111.5561 108.3056 109.8308 109.5176 107.7442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 9 9 9 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 10 9 10 9 10 21 22 21 22 21 22 6 11 12 6 11 12 7 13 14 7 13 14 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 6 19 20 6 19 20 6 19 20 4 13 14 4 13 14 4 13 14 -42.8693 177.6763 -177.7055 42.8402 69.7127 -69.7416 2.0154 -133.2533 133.2294 -2.0393 -112.3755 112.3558 162.9651 43.402 -75.0142 -56.6308 -176.194 65.3898 -162.9632 75.016 -43.3983 56.6328 -65.388 176.1976 -55.8553 65.945 -177.3497 65.1365 -173.0632 -56.3579 -177.8212 -56.0209 60.6844 55.2813 174.1009 -67.7613 -65.8712 52.9485 171.0863 177.8711 -63.3093 54.8285 55.8572 -65.9431 177.3516 177.8239 56.0236 -60.6817 -65.1341 173.0656 56.3603 -55.285 67.7576 -174.1066 -177.8753 -54.8327 63.3031 65.8668 -171.0906 -52.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3765 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00539 0.00857 0.00961 0.00976 0.01257 0.02261 0.02372 0.03226 0.04042 0.04498 0.04610 0.04931 0.04955 0.05551 0.05943 0.06434 0.06533 0.07972 0.07994 0.08053 0.08324 0.08347 0.08813 0.08843 0.10032 0.10160 0.11569 0.11972 0.12208 0.14316 0.14971 0.15788 0.16000 0.16571 0.18188 0.19209 0.21974 0.25028 0.27410 0.28243 0.28298 0.28768 0.31923 0.32081 0.32267 0.32361 0.32377 0.32629 0.32683 0.32749 0.33000 0.33098 0.33099 0.33187 0.34572 0.44763 0.47743 0.57037 0.98868 RFO step: Lambda=-7.35493256D-06. 1 2 3 0.00196483 0.00000311 0.00000000 0.00011305 0.00011302 0.00011302 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.06455 3.06479 3.49500 3.52404 2.81713 2.81741 1.95502 1.95500 2.92224 2.92310 2.08987 2.09103 2.92208 2.92334 2.09105 2.08990 2.09672 2.08957 2.08350 2.10424 2.10438 2.08351 2.16015 1.86134 1.85549 1.86060 1.85583 1.85023 1.95214 1.95147 1.98544 1.88090 1.88092 1.96662 1.93772 1.91853 1.93666 1.89618 1.89200 1.88132 1.93699 1.93675 1.91890 1.89206 1.89641 1.88132 1.93052 1.91002 1.92278 1.90988 1.92290 1.86660 1.86764 1.89103 1.93771 1.93561 1.92281 1.90871 1.86779 1.93768 1.89085 1.92223 1.93622 1.90876 -0.84658 -3.09632 3.09803 0.84828 1.12569 -1.12406 -0.10363 -2.23049 2.22760 0.10073 -2.07995 2.07637 2.93746 0.84937 -1.24692 -1.11400 3.08110 0.98481 -2.93641 1.24860 -0.84762 1.11470 -0.98348 -3.07970 -0.94917 1.15629 -3.07932 1.14937 -3.02836 -0.98079 -3.05448 -0.94902 1.09855 0.99341 3.05259 -1.11489 -1.11834 0.94085 3.05654 3.12493 -1.09908 1.01662 0.94937 -1.15617 3.07946 3.05434 0.94879 -1.09876 -1.14922 3.02842 0.98087 -0.99430 1.11374 -3.05368 -3.12550 -1.01747 1.09830 1.11760 -3.05755 -0.94178 -0.00109 -0.00112 0.00014 0.00073 -0.00030 -0.00031 -0.00057 -0.00057 -0.00004 0.00018 0.00000 -0.00002 -0.00005 0.00018 -0.00002 0.00000 -0.00003 -0.00004 0.00013 0.00003 0.00002 0.00013 -0.00007 0.00015 -0.00012 0.00016 -0.00012 0.00001 -0.00001 0.00001 0.00003 -0.00014 -0.00013 0.00021 -0.00008 0.00000 -0.00003 0.00005 0.00010 -0.00004 -0.00008 -0.00003 0.00000 0.00010 0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00007 0.00002 0.00011 -0.00007 -0.00010 -0.00002 0.00007 0.00011 0.00003 -0.00010 -0.00007 -0.00002 0.00008 0.00004 -0.00004 -0.00008 0.00002 -0.00002 0.00017 0.00008 -0.00008 -0.00017 0.00005 -0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00009 -0.00003 -0.00004 0.00001 0.00003 -0.00011 0.00002 0.00005 -0.00009 -0.00001 0.00002 -0.00012 0.00004 -0.00002 -0.00002 0.00009 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00001 0.00011 -0.00004 0.00001 0.00012 -0.00002 -0.00002 0.00009 -0.00006 -0.00318 -0.00319 -0.00061 0.00277 -0.00068 -0.00075 -0.00201 -0.00201 -0.00003 -0.00017 -0.00004 0.00003 -0.00003 -0.00015 0.00003 -0.00005 0.00001 -0.00028 0.00026 0.00012 0.00009 0.00027 -0.00217 0.00091 0.00082 0.00096 0.00082 -0.00143 0.00021 0.00026 0.00183 0.00096 0.00103 0.00426 -0.00017 -0.00007 -0.00026 0.00020 0.00037 -0.00006 -0.00013 -0.00026 -0.00008 0.00036 0.00017 -0.00006 -0.00036 0.00020 -0.00022 0.00021 -0.00022 0.00043 0.00063 -0.00009 0.00087 -0.00063 -0.00025 -0.00051 0.00060 0.00083 -0.00010 -0.00018 -0.00066 -0.00049 0.00130 -0.00248 0.00271 -0.00107 0.00200 -0.00179 0.00494 -0.00321 0.00341 -0.00474 0.00419 -0.00395 0.00007 0.00052 0.00068 0.00307 0.00352 0.00368 -0.00013 -0.00078 -0.00062 -0.00310 -0.00375 -0.00360 -0.00143 -0.00127 -0.00076 -0.00133 -0.00118 -0.00066 -0.00161 -0.00145 -0.00094 -0.00099 -0.00107 -0.00227 -0.00093 -0.00101 -0.00221 -0.00117 -0.00126 -0.00246 0.00144 0.00129 0.00077 0.00164 0.00149 0.00097 0.00135 0.00120 0.00068 0.00099 0.00225 0.00111 0.00115 0.00242 0.00128 0.00092 0.00219 0.00105 -0.00013 -0.00016 0.00109 0.00183 -0.00060 -0.00054 0.00063 0.00062 -0.00002 0.00072 0.00007 -0.00009 -0.00003 0.00072 -0.00010 0.00007 -0.00016 0.00019 0.00010 -0.00003 -0.00006 0.00010 0.00034 0.00069 -0.00105 0.00074 -0.00103 0.00033 0.00011 0.00026 0.00010 -0.00089 -0.00089 -0.00030 -0.00019 -0.00019 -0.00011 0.00026 0.00056 -0.00031 -0.00014 -0.00012 -0.00021 0.00056 0.00023 -0.00031 0.00025 0.00007 -0.00001 0.00009 -0.00002 -0.00039 0.00009 0.00018 0.00082 -0.00019 -0.00047 -0.00040 0.00014 0.00088 0.00027 -0.00049 -0.00036 -0.00041 0.00083 0.00038 -0.00061 -0.00106 0.00009 -0.00037 -0.00014 0.00125 -0.00113 0.00025 -0.00060 0.00078 -0.00075 -0.00067 -0.00079 -0.00021 -0.00013 -0.00025 0.00056 0.00056 0.00036 0.00010 0.00009 -0.00011 0.00025 0.00056 0.00012 0.00032 0.00063 0.00019 -0.00026 0.00005 -0.00039 -0.00009 0.00007 -0.00087 0.00010 0.00027 -0.00068 0.00002 0.00019 -0.00075 -0.00036 -0.00066 -0.00022 0.00018 -0.00012 0.00032 -0.00041 -0.00072 -0.00028 0.00032 0.00119 0.00012 0.00018 0.00106 -0.00002 0.00012 0.00099 -0.00009 -0.00331 -0.00336 0.00048 0.00460 -0.00131 -0.00132 -0.00138 -0.00138 -0.00002 0.00055 0.00002 -0.00007 -0.00002 0.00058 -0.00007 0.00002 -0.00015 -0.00009 0.00036 0.00009 0.00003 0.00037 -0.00182 0.00160 -0.00022 0.00169 -0.00020 -0.00111 0.00063 0.00083 0.00210 0.00046 0.00054 0.00478 -0.00032 -0.00030 -0.00036 0.00046 0.00091 -0.00036 -0.00023 -0.00037 -0.00032 0.00090 0.00040 -0.00036 -0.00012 0.00028 -0.00024 0.00031 -0.00025 0.00004 0.00069 0.00012 0.00167 -0.00081 -0.00070 -0.00091 0.00071 0.00170 0.00020 -0.00065 -0.00101 -0.00089 0.00206 -0.00204 0.00203 -0.00207 0.00202 -0.00208 0.00458 -0.00173 0.00204 -0.00427 0.00337 -0.00294 -0.00065 -0.00014 -0.00011 0.00285 0.00336 0.00339 0.00041 -0.00023 -0.00029 -0.00299 -0.00362 -0.00368 -0.00120 -0.00072 -0.00065 -0.00103 -0.00054 -0.00047 -0.00189 -0.00141 -0.00134 -0.00112 -0.00102 -0.00316 -0.00086 -0.00075 -0.00290 -0.00117 -0.00107 -0.00321 0.00110 0.00063 0.00055 0.00185 0.00137 0.00129 0.00096 0.00048 0.00040 0.00136 0.00347 0.00125 0.00136 0.00347 0.00125 0.00108 0.00319 0.00097 3.06124 3.06144 3.49548 3.52864 2.81582 2.81609 1.95364 1.95362 2.92222 2.92365 2.08989 2.09097 2.92206 2.92392 2.09098 2.08992 2.09657 2.08949 2.08387 2.10432 2.10441 2.08388 2.15833 1.86293 1.85527 1.86229 1.85564 1.84912 1.95277 1.95230 1.98754 1.88136 1.88145 1.97140 1.93740 1.91824 1.93630 1.89664 1.89290 1.88095 1.93676 1.93638 1.91858 1.89296 1.89681 1.88095 1.93040 1.91031 1.92254 1.91018 1.92265 1.86664 1.86833 1.89115 1.93938 1.93480 1.92211 1.90780 1.86850 1.93938 1.89105 1.92158 1.93521 1.90787 -0.84452 -3.09836 3.10006 0.84622 1.12771 -1.12614 -0.09904 -2.23222 2.22964 0.09646 -2.07658 2.07343 2.93681 0.84924 -1.24702 -1.11115 3.08446 0.98820 -2.93600 1.24837 -0.84791 1.11172 -0.98710 -3.08337 -0.95037 1.15557 -3.07997 1.14833 -3.02891 -0.98126 -3.05638 -0.95043 1.09721 0.99229 3.05157 -1.11806 -1.11919 0.94009 3.05365 3.12375 -1.10015 1.01341 0.95047 -1.15554 3.08001 3.05618 0.95016 -1.09747 -1.14826 3.02891 0.98127 -0.99294 1.11721 -3.05243 -3.12414 -1.01399 1.09956 1.11868 -3.05436 -0.94081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001124 0.000189 0.008685 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.435462e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 2 3 4 5 9 10 21 22 8 9 15 16 8 10 17 18 19 20 11 12 13 14 1.6217 1.6218 1.8495 1.8648 1.4908 1.4909 1.0345 1.0345 1.5464 1.5468 1.1059 1.1065 1.5463 1.547 1.1065 1.1059 1.1095 1.1058 1.1025 1.1135 1.1136 1.1025 -DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 9 1 1 21 8 8 8 9 9 15 8 8 8 10 10 17 6 6 6 7 7 19 4 4 4 6 6 11 4 4 4 7 7 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 10 10 21 22 22 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 6 11 12 11 12 12 7 13 14 13 14 14 123.7673 106.6468 106.3117 106.6046 106.3315 106.0104 111.8493 111.8108 113.7574 107.7676 107.7685 112.6792 111.0231 109.9239 110.9622 108.6431 108.4033 107.7915 110.9812 110.9674 109.9451 108.407 108.6562 107.7915 110.6106 109.4363 110.1671 109.4279 110.1739 106.9483 107.008 108.3483 111.0224 110.9024 110.1687 109.361 107.0164 111.021 108.3379 110.1356 110.937 109.3638 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 9 9 9 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 10 9 10 9 10 21 22 21 22 21 22 6 11 12 6 11 12 7 13 14 7 13 14 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 6 19 20 6 19 20 6 19 20 4 13 14 4 13 14 4 13 -48.5054 -177.4063 177.5038 48.603 64.4973 -64.4036 -5.9373 -127.7978 127.632 5.7715 -119.1722 118.9673 168.3039 48.6655 -71.4431 -63.8274 176.5341 56.4255 -168.2436 71.5393 -48.5652 63.8679 -56.3492 -176.4536 -54.3832 66.2506 -176.4323 65.8538 -173.5124 -56.1953 -175.0089 -54.375 62.942 56.9183 174.9007 -63.8787 -64.0759 53.9065 175.1271 179.0452 -62.9725 58.2481 54.3949 -66.2439 176.4401 175.0005 54.3617 -62.9543 -65.8453 173.5159 56.1998 -56.969 63.8124 -174.9628 -179.0781 -58.2966 62.9281 64.0339 -175.1847 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443589 0.000000 1.443557 2.532318 0.000000 1.702937 2.553435 2.553483 0.000000 1.724180 2.529262 2.529205 2.724784 0.000000 4.040913 4.325013 5.007571 2.479859 4.770517 0.000000 4.040896 5.007435 4.325003 2.479845 4.770739 2.515240 0.000000 4.599349 5.280764 5.280769 2.912222 5.161304 1.533836 1.533835 0.000000 2.719395 2.988767 3.908281 1.491964 3.314700 1.538306 2.943771 2.534455 0.000000 2.719397 3.908249 2.988642 1.491966 3.315019 2.943769 1.538300 2.534436 2.504495 0.000000 2.806121 2.500128 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74092 1.22757 0.97471 1.00738 1.16699 0.30988 1.79901 1.80137 1.79748 0.20870 0.20676 0.20916 0.73621 0.76934 0.71524 0.43919 0.15965 0.44820 1.13253 0.85903 0.95985 1.01200 1.19453 1.02029 1.19856 0.43276 0.31533 0.43481 1.13253 0.85903 0.95985 1.01200 1.20055 1.00707 1.20579 0.43661 0.30558 0.44069 1.15941 0.83081 0.81670 0.86327 0.85781 0.93586 1.22772 0.12889 0.13564 0.45730 1.15925 0.83121 0.82543 0.79814 1.18445 0.98422 0.94778 0.55075 0.25120 0.27670 1.17428 0.81424 0.72466 0.61833 0.85110 0.89734 0.91643 0.05077 0.14260 0.18532 1.17428 0.81424 0.72465 0.61835 0.85216 0.89501 0.91771 0.05350 0.13811 0.18707 1.17428 0.81428 0.72419 0.60858 0.89930 0.85711 0.91017 0.18387 0.04828 0.18682 1.17433 0.81425 0.73082 0.63611 0.88070 0.81202 0.93321 0.08015 0.09039 0.18522 1.17433 0.81425 0.73082 0.63611 0.87487 0.82239 0.92867 0.07540 0.09851 0.18185 0.50658 0.23887 0.51127 0.27430 0.51127 0.27432 0.50658 0.23886 0.51045 0.27385 0.51312 0.28140 0.51312 0.28139 0.51045 0.27384 0.51394 0.28816 0.51503 0.26307 0.48842 0.16610 0.48843 0.16610 -3.1215 -0.1317 -3.6677 4.8180 -68.7658 -69.8211 -67.2176 -0.2742 -10.5681 -0.1875 -0.1643 -1.2196 1.3839 -0.2742 -10.5681 -0.1875 -30.3911 -5.3749 4.7699 -20.9691 -1.6633 -24.6860 2.2148 -0.9096 -5.1759 -0.0161 -1551.0580 -477.3914 -243.2530 -9.5662 -53.4575 -11.8214 1.9287 1.7071 2.4874 -360.0164 -266.4227 -117.5856 1.0105 -9.5562 -1.9610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621688 0.000000 1.621819 2.860748 0.000000 1.849475 2.787264 2.786604 0.000000 1.864840 2.793969 2.794428 2.966601 0.000000 4.127067 4.472205 5.221244 2.442148 4.853675 0.000000 4.126854 5.222364 4.470492 2.442502 4.852841 2.542791 0.000000 4.686570 5.465121 5.463771 2.882548 5.224121 1.546383 1.546297 0.000000 2.774013 3.116115 4.104987 1.490761 3.392681 1.546837 2.957169 2.549558 0.000000 2.773507 4.105138 3.115322 1.490907 3.390940 2.956458 1.546967 2.548954 2.497193 0.000000 2.837327 2.562749 4.317042 2.114892 3.603718 2.196642 3.944320 3.511539 1.102542 3.428423 0.000000 3.088734 3.561576 4.466489 2.157141 3.040046 2.195530 3.358307 2.832903 1.113514 2.752815 1.808182 0.000000 3.089033 4.466333 3.562963 2.157309 3.038894 3.356467 2.195274 2.831158 2.752293 1.113588 3.738729 2.537472 0.000000 2.835594 4.316432 2.560573 2.114889 3.599625 3.944109 2.197199 3.511408 3.428269 1.102547 4.219919 3.738601 1.808277 0.000000 4.338438 4.514946 5.294189 2.698706 5.423043 1.105911 2.834343 2.186295 2.170127 3.376035 2.479610 3.096966 4.047553 4.178089 0.000000 4.925556 5.057059 6.168385 3.401023 5.443667 1.106527 3.510716 2.200003 2.167450 3.949285 2.534239 2.497737 4.160218 4.984381 1.787531 0.000000 4.925123 6.169149 5.055245 3.401381 5.442246 3.510776 1.106535 2.199998 3.950099 2.167617 4.984781 4.162392 2.497762 2.534634 3.858539 4.365648 0.000000 4.337988 5.295581 4.512354 2.698899 5.422050 2.834573 1.105928 2.186505 3.376461 2.170423 4.177718 4.048901 3.096998 2.480811 2.678591 3.858737 1.787551 0.000000 4.970399 5.824528 5.823594 3.341215 5.101428 2.182715 2.182531 1.109537 2.840087 2.839143 3.857998 2.671513 2.669135 3.857111 3.097242 2.499158 2.498948 3.097310 0.000000 5.705892 6.410715 6.409141 3.867600 6.327055 2.189295 2.189306 1.105754 3.509503 3.509158 4.355614 3.850323 3.848816 4.355985 2.503616 2.562770 2.562953 2.504007 1.780182 0.000000 2.392777 2.700238 3.495285 3.616349 1.034550 5.274929 5.673628 5.859173 3.747531 4.280982 3.692394 3.344837 3.942849 4.567280 5.837403 5.714993 6.336703 6.218599 5.713933 6.952783 0.000000 2.392785 3.495881 2.700640 3.614840 1.034544 5.672489 5.271056 5.856447 4.281386 3.743240 4.570589 3.943005 3.341473 3.685328 6.217696 6.336365 5.710107 5.833472 5.711153 6.949942 1.722184 0.000000 2.0523963 0.7393860 0.6525574 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3743 LenP2D= 12724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.60D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -854.325336403217 -854.321067171874 0.004269231343 -854.700334881019 -0.379267709146 -854.752701943978 -0.052367062959 -854.844519925526 -0.091817981548 -854.845504061826 -0.000984136299 -854.845961586413 -0.000457524587 -854.845995377528 -0.000033791115 -854.845997220907 -0.000001843379 -854.845823147655 0.000174073252 -854.845823436593 -0.000000288938 -854.845823343309 0.000000093284 -854.845823585107 -0.000000241798 -854.845823589981 -0.000000004874 -854.845823590643 -0.000000000661 -854.845823590774 -0.000000000131 -854.845823590775 -0.000000000001 -854.845823590768 0.000000000007 -854.845823591 18 8.529168058303e+02 -3.455343118966e+03 1.026110761416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22809915e+00 -5.18290598e-02 -1.44296687e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.080545924 -0.003507871 -0.098062906 0.060017595 -0.158306208 0.069719344 0.054745275 0.163120011 0.062720642 -0.051983110 -0.000885146 0.000016374 0.013544892 -0.000836207 -0.047658372 -0.000591044 -0.002475286 0.004821417 -0.000792022 0.002608031 0.004721384 -0.007562600 -0.000082162 0.000769597 0.008864770 -0.010069807 0.005543415 0.008463416 0.010633817 0.005065064 -0.002737710 0.006478551 -0.003082744 0.000553397 0.002664141 -0.000902694 0.000621605 -0.002681083 -0.000778259 -0.002529350 -0.006686960 -0.002781199 0.001289525 0.001176188 -0.001404050 0.001369215 -0.001160365 -0.001982204 0.001328039 0.001119746 -0.002031904 0.001334437 -0.001185030 -0.001336958 0.001255176 -0.000030513 -0.002245442 -0.000240943 0.000004733 0.000352122 -0.002996030 -0.012397493 0.004549866 -0.003408609 0.012498911 0.003987508 0.163120011 0.036805868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.908620398711 -854.908926443805 -0.000306045094 -854.908766240064 0.000160203741 -854.909093600842 -0.000327360778 -854.909108033292 -0.000014432450 -854.908961559970 0.000146473323 -854.908961398257 0.000000161713 -854.908961678806 -0.000000280549 -854.908961818344 -0.000000139538 -854.908961832321 -0.000000013977 -854.908961837246 -0.000000004925 -854.908961837321 -0.000000000075 -854.908961837339 -0.000000000019 -854.908961837330 0.000000000009 -854.908961837 14 8.516897849918e+02 -3.399312905116e+03 9.992396734786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -88.314523 -18.774458 -18.774413 -14.047890 -14.034355 -9.940400 -9.940385 -9.910370 -9.910364 -9.906880 -7.904473 -5.924252 -5.922852 -5.921897 -0.990465 -0.893166 -0.861534 -0.818803 -0.730775 -0.702101 -0.636401 -0.580047 -0.569898 -0.512685 -0.488839 -0.479161 -0.451057 -0.430334 -0.421819 -0.400035 -0.395759 -0.392725 -0.376652 -0.357447 -0.323829 -0.307449 -0.299632 -0.293085 -0.277722 -0.266048 -0.249825 -0.246744 -0.239462 -0.218171 -0.102983 -0.036810 -0.028189 0.011835 0.048762 0.081514 0.091247 0.093461 0.104230 0.113335 0.115659 0.124597 0.145001 0.156344 0.157843 0.177374 0.186881 0.187146 0.198425 0.198567 0.212147 0.214852 0.263631 0.272865 0.287512 0.289864 0.323891 0.335576 0.350401 0.352689 0.380174 0.403601 0.417842 0.432091 0.442112 0.442440 0.455431 0.468084 0.507371 0.510550 0.528998 0.547727 0.609001 0.624765 0.634755 0.686698 0.688382 0.745108 0.761739 0.766146 0.799017 0.835685 0.874294 0.895112 0.909687 0.910589 0.950086 0.959916 0.964795 0.988217 0.999226 1.090411 1.113780 1.118855 1.136953 1.143697 1.172740 1.199061 1.209441 1.300830 1.382237 1.403216 1.457701 1.576704 5.031491 5.067396 5.082800 7.275322 22.466170 22.559252 22.588160 22.649877 22.653412 31.373768 31.471883 41.432414 41.434992 191.494389 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0.90911 0.18504 0.05255 0.18275 1.17433 0.81421 0.73366 0.64325 0.88047 0.82171 0.92945 0.08697 0.08595 0.19896 1.17433 0.81421 0.73364 0.64335 0.87490 0.83280 0.92380 0.08234 0.09556 0.19385 0.51098 0.22458 0.50994 0.27292 0.50992 0.27307 0.51097 0.22459 0.51101 0.26671 0.51218 0.27906 0.51218 0.27906 0.51099 0.26669 0.51261 0.28953 0.51436 0.26213 0.48640 0.18076 0.48642 0.18081 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 S O O N N C C C C C H H H H H H H H H H H H 1.102562 -0.542781 -0.542785 -0.306474 -0.724949 -0.377542 -0.377573 -0.404849 -0.368958 -0.368781 0.264435 0.217135 0.217015 0.264441 0.222282 0.208757 0.208761 0.222315 0.197861 0.223511 0.332847 0.332769 0.00000 -1.33088230e+00 -5.19570251e-02 -1.42929567e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3828 -0.1321 -3.6329 4.9657 -68.1752 -70.3548 -69.1171 -0.2559 -10.9671 -0.2379 1.0405 -1.1391 0.0986 -0.2559 -10.9671 -0.2379 -34.0073 -5.5339 8.0906 -24.1546 -1.6288 -27.6964 -0.8542 -0.8885 -5.6983 -0.0861 -1614.7360 -508.0627 -281.4769 -9.7339 -63.2219 -12.4200 1.9456 9.9574 2.4473 -381.2543 -282.5424 -126.6785 0.8814 -9.6614 -1.9411 0 -854.9089618 7.453E-9 3.997E-4 0.7735753,-0.8468859,0.0733106,-0.1902391,-8.1537395,-0.1769073 C01 [X(C5H12N2O2S1)] -1.3308823 -0.051957 -1.4292957 @ 0.000424165 0.000070213 0.001648017 -0.000234833 0.000979751 -0.000434858 -0.000211826 -0.001033757 -0.000404921 -0.000393963 -0.000002723 -0.000306831 0.001037861 0.000001188 -0.001150555 -0.000096997 -0.000162904 0.000015088 -0.000105940 0.000157999 0.000008826 0.000135352 0.000000633 -0.000157367 0.000361398 0.000766552 0.000077512 0.000394727 -0.000765436 0.000100216 0.000008195 -0.000150495 0.000029775 -0.000077524 -0.000203462 -0.000024347 -0.000082556 0.000202241 -0.000020866 -0.000009638 0.000157099 0.000029555 -0.000048662 -0.000030420 -0.000004866 -0.000107097 0.000055159 0.000054017 -0.000108250 -0.000059367 0.000057838 -0.000049851 0.000025065 -0.000005345 -0.000029563 -0.000001856 0.000028151 0.000047053 -0.000002046 -0.000009566 -0.000433102 0.000353947 0.000228659 -0.000418949 -0.000357382 0.000241869 152.1307 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276741 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1307 0 1 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2706.inp" -scrdir="/scratch/" chk=000276741-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 000276741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.001700 0.000404 0.019808 0.006072 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.403528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.4744666905 132 300 132 44 44 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 22 22 22 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 0 152.1307 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621688 0.000000 1.621820 2.860749 0.000000 1.849475 2.787264 2.786605 0.000000 1.864840 2.793970 2.794428 2.966602 0.000000 4.127067 4.472205 5.221243 2.442147 4.853675 0.000000 4.126854 5.222364 4.470491 2.442502 4.852842 2.542790 0.000000 4.686570 5.465122 5.463772 2.882548 5.224122 1.546383 1.546297 0.000000 2.774012 3.116114 4.104987 1.490761 3.392682 1.546837 2.957170 2.549558 0.000000 2.773507 4.105138 3.115322 1.490907 3.390940 2.956458 1.546967 2.548954 2.497194 0.000000 2.837326 2.562749 4.317042 2.114892 3.603718 2.196642 3.944320 3.511539 1.102541 3.428424 0.000000 3.088733 3.561576 4.466489 2.157141 3.040046 2.195530 3.358307 2.832904 1.113514 2.752815 1.808182 0.000000 3.089032 4.466333 3.562964 2.157308 3.038895 3.356466 2.195274 2.831158 2.752293 1.113588 3.738729 2.537471 0.000000 2.835594 4.316432 2.560572 2.114889 3.599625 3.944109 2.197199 3.511408 3.428270 1.102547 4.219919 3.738601 1.808278 0.000000 4.338437 4.514946 5.294189 2.698705 5.423043 1.105910 2.834344 2.186295 2.170126 3.376035 2.479610 3.096966 4.047553 4.178090 0.000000 4.925555 5.057060 6.168385 3.401023 5.443668 1.106528 3.510717 2.200003 2.167450 3.949285 2.534239 2.497738 4.160217 4.984381 1.787530 0.000000 4.925123 6.169149 5.055244 3.401381 5.442246 3.510776 1.106535 2.199998 3.950100 2.167617 4.984781 4.162392 2.497762 2.534634 3.858539 4.365648 0.000000 4.337987 5.295581 4.512354 2.698899 5.422050 2.834573 1.105929 2.186506 3.376462 2.170423 4.177718 4.048901 3.096998 2.480811 2.678591 3.858737 1.787551 0.000000 4.970398 5.824528 5.823594 3.341214 5.101429 2.182715 2.182531 1.109537 2.840088 2.839143 3.857998 2.671513 2.669134 3.857111 3.097242 2.499158 2.498947 3.097310 0.000000 5.705892 6.410716 6.409142 3.867600 6.327056 2.189296 2.189306 1.105754 3.509503 3.509159 4.355615 3.850324 3.848816 4.355986 2.503617 2.562770 2.562953 2.504008 1.780182 0.000000 2.392776 2.700238 3.495285 3.616349 1.034550 5.274929 5.673628 5.859174 3.747531 4.280981 3.692394 3.344836 3.942849 4.567279 5.837403 5.714993 6.336703 6.218598 5.713933 6.952783 0.000000 2.392786 3.495881 2.700640 3.614841 1.034544 5.672489 5.271056 5.856447 4.281386 3.743241 4.570589 3.943005 3.341474 3.685328 6.217696 6.336366 5.710107 5.833473 5.711153 6.949942 1.722184 0.000000 C5H12N2O2S 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 0 152.1307 AuxInfo=1/0/N:8,6,7,9,10,5,4,2,3,1/E:(2,3)(4,5)(8,9)/CRV:8.1,9.1/rA:22SO1O1NNCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s4s6;s4s7;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0523961 0.7393860 0.6525574 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= 3916 NPrTT= 19160 LenC2= 3743 LenP2D= 12724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.60D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -854.338241978383 -854.489978229707 -0.151736251323 -854.047043483746 0.442934745961 -854.298463281383 -0.251419797637 -854.888504016435 -0.590040735052 -854.906697495991 -0.018193479556 -854.908749395354 -0.002051899363 -854.908942970595 -0.000193575241 -854.909076166425 -0.000133195830 -854.909100721983 -0.000024555558 -854.909102293072 -0.000001571089 -854.909103616139 -0.000001323067 -854.909000534365 0.000103081774 -854.909000660460 -0.000000126095 -854.909000503182 0.000000157278 -854.909000698639 -0.000000195457 -854.909000703448 -0.000000004809 -854.909000703518 -0.000000000070 -854.909000703540 -0.000000000022 -854.909000703536 0.000000000004 -854.909000704 20 8.516896423860e+02 -3.399312671923e+03 9.992395621434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713790. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.61D-15 1.45D-09 XBig12= 2.09D+02 7.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.61D-15 1.45D-09 XBig12= 2.14D+02 5.79D+00. 66 vectors produced by pass 2 Test12= 5.61D-15 1.45D-09 XBig12= 6.70D-01 2.01D-01. 66 vectors produced by pass 3 Test12= 5.61D-15 1.45D-09 XBig12= 1.56D-04 1.45D-03. 39 vectors produced by pass 4 Test12= 5.61D-15 1.45D-09 XBig12= 1.44D-08 2.36D-05. 4 vectors produced by pass 5 Test12= 5.61D-15 1.45D-09 XBig12= 9.74D-13 1.21D-07. 3 vectors produced by pass 6 Test12= 5.61D-15 1.45D-09 XBig12= 1.90D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.920 0.010 97.994 3.173 0.001 83.590 205.895 0.052 219.951 -0.256 0.048 173.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT672.700S 2018-03-21T07:33:07.000+01:00 -88.31453 -18.77446 -18.77442 -14.04788 -14.03436 -9.94040 -9.94038 -9.91037 -9.91036 -9.90688 -7.90448 -5.92426 -5.92286 -5.92190 -0.99047 -0.89317 -0.86153 -0.81881 -0.73078 -0.70210 -0.63640 -0.58005 -0.56990 -0.51269 -0.48884 -0.47916 -0.45106 -0.43033 -0.42182 -0.40004 -0.39576 -0.39272 -0.37665 -0.35745 -0.32383 -0.30745 -0.29963 -0.29308 -0.27773 -0.26605 -0.24983 -0.24675 -0.23947 -0.21817 -0.10298 -0.03681 -0.02819 0.01181 0.04876 0.08152 0.09125 0.09346 0.10423 0.11334 0.11566 0.12460 0.14500 0.15634 0.15784 0.17738 0.18688 0.18714 0.19843 0.19857 0.21214 0.21485 0.26362 0.27286 0.28751 0.28986 0.32390 0.33558 0.35040 0.35267 0.38017 0.40360 0.41784 0.43210 0.44210 0.44243 0.45543 0.46808 0.50734 0.51055 0.52899 0.54772 0.60901 0.62477 0.63476 0.68670 0.68838 0.74511 0.76174 0.76616 0.79902 0.83569 0.87428 0.89511 0.90968 0.91059 0.95008 0.95991 0.96479 0.98822 0.99922 1.09041 1.11378 1.11886 1.13695 1.14370 1.17274 1.19905 1.20945 1.30083 1.38224 1.40321 1.45769 1.57669 5.03148 5.06740 5.08279 7.27532 22.46617 22.55925 22.58816 22.64988 22.65341 31.37376 31.47189 41.43241 41.43499 191.49438 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 S O O N N C C C C C H H H H H H H H H H H H 1.102415 -0.542763 -0.542743 -0.306329 -0.724904 -0.377492 -0.377490 -0.404977 -0.369061 -0.368895 0.264447 0.217151 0.217029 0.264461 0.222282 0.208764 0.208754 0.222298 0.197898 0.223529 0.332853 0.332774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N N C C C C C 1.102415 -0.542763 -0.542743 -0.306329 -0.059277 0.053553 0.053562 0.016450 0.112537 0.112595 0.00000 -1.26067781e+00 -1.24983129e-03 1.49241091e+00 1.21919760e+02 1.03136442e-02 9.79939218e+01 3.17295331e+00 1.12530004e-03 8.35900367e+01 -0.0020 0.0000 0.0015 6.0309 11.7537 21.8431 55.2649 77.4605 150.0807 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 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 55.0360 77.3436 150.0768 182.4011 187.2752 214.9532 235.9133 280.9608 281.2127 339.7627 354.7110 379.2735 422.2347 435.8904 461.6419 490.9248 598.4643 790.1504 802.2287 804.4703 820.6934 849.3227 863.6687 894.8941 916.4781 961.8336 1004.6137 1036.1169 1052.4132 1068.2947 1104.0758 1145.4514 1150.8451 1213.9052 1256.5793 1261.4848 1276.7572 1323.3830 1337.0133 1344.7630 1345.3222 1353.4756 1449.9537 1460.3244 1468.1192 1471.2873 1484.1502 1525.6809 2930.0505 2932.2405 2975.7074 2998.3515 2998.6179 3043.2345 3059.8140 3067.0586 3075.9629 3078.9136 3357.0341 3521.2300 3.9621 4.0413 5.5521 3.5412 1.8931 4.9760 1.9177 4.2362 1.7478 3.3656 5.3281 2.5212 3.9494 3.1511 5.3560 2.7237 2.2315 1.6604 3.7633 1.4248 5.2400 2.5144 1.6608 2.7737 2.2785 1.2862 2.1894 2.0445 1.7842 1.8015 2.5720 2.1956 1.1845 1.9207 1.2682 1.2031 1.2703 1.2359 1.3542 1.3763 1.4540 1.3197 1.0882 1.0859 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