Gaussian 09 GINC-KIMIK2032 CBGUSER 000149220 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.16499999999985 0 1 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24050.inp" -scrdir="/scratch/" chk=000149220.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 5 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 4 9 8 7 7 10 11 12 17 10 13 14 18 19 20 21 22 23 15 24 16 25 16 26 27 1.6381 1.4537 1.4547 1.7519 1.4193 1.2535 1.2536 1.4226 1.521 1.5212 1.0965 1.3949 1.3949 1.3949 1.0959 1.094 1.0952 1.0941 1.0954 1.0956 1.3949 1.0858 1.3949 1.087 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 2 2 2 3 3 4 1 5 5 6 2 2 2 11 11 12 1 1 10 7 7 9 8 8 8 18 18 19 8 8 8 21 21 22 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 8 6 10 10 11 12 17 12 17 17 10 13 13 9 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 108.6848 107.5158 104.6052 120.9487 106.4525 107.4877 119.3198 122.2326 118.8858 118.8816 109.2183 109.2228 108.8263 111.8815 109.5179 108.1204 121.6579 118.3498 119.9923 121.3621 118.6372 120.0006 110.5908 111.6805 111.8352 105.8062 108.0824 108.5984 111.4715 110.329 110.8497 108.6154 108.7466 106.6793 120.0076 122.0225 117.9697 119.9959 122.3384 117.6657 119.9949 120.0302 119.9749 120.0088 120.0313 119.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 1 1 1 5 5 6 6 2 2 2 12 12 12 17 17 17 2 2 2 11 11 11 17 17 17 1 1 13 13 1 1 10 10 7 7 9 9 9 9 24 24 10 10 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 9 9 9 9 9 9 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 10 13 10 13 10 13 11 12 17 9 14 9 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 14 7 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 66.6072 -65.9254 -179.9967 -70.0091 110.0057 44.9609 -135.0242 175.8998 -4.0854 59.9896 -177.3583 -59.5265 179.9996 0.0028 -0.0273 179.9759 164.7196 -77.7331 44.207 43.6721 161.2195 -76.8404 -76.1928 41.3546 163.2947 178.352 57.5862 -60.3591 -60.6032 178.631 60.6857 60.0777 -60.6881 -178.6334 0.011 -179.9923 179.9959 -0.0073 -179.9967 -0.173 0.0178 179.8416 179.9953 0.0016 -0.0015 -179.9952 -0.0195 179.9537 -179.8503 0.1229 -0.0001 -179.9854 179.9939 0.0085 0.0106 179.9959 -179.9626 0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6883 LenP2D= 22415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00358 0.00467 0.00590 0.01464 0.01643 0.01740 0.01965 0.02135 0.02156 0.02157 0.02158 0.02162 0.02169 0.03989 0.04589 0.05230 0.05617 0.05671 0.05739 0.05835 0.08142 0.09095 0.11195 0.12147 0.14983 0.15591 0.15659 0.15987 0.15997 0.16002 0.16004 0.16015 0.16037 0.16085 0.16245 0.17083 0.17722 0.18390 0.19597 0.22002 0.22156 0.22738 0.24067 0.25013 0.26375 0.27867 0.28330 0.30291 0.31293 0.33962 0.34177 0.34213 0.34259 0.34283 0.34333 0.34363 0.34932 0.35221 0.35260 0.35330 0.35944 0.39877 0.40606 0.42493 0.43981 0.45643 0.46473 0.46702 0.50266 0.65168 0.71539 0.81702 0.86420 0.93276 RFO step: Lambda=-8.09804594D-08. 1 2 0.00088690 0.00000058 0.00000056 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.48922 3.05633 3.06047 3.65092 2.84443 2.43709 2.42959 2.81315 2.89812 2.90180 2.09116 2.66954 2.65386 2.67201 2.08960 2.08704 2.08605 2.08925 2.08302 2.08605 2.67169 2.07040 2.66267 2.06630 2.66901 2.06798 2.06788 1.95703 1.87719 1.73827 2.06443 1.96765 1.82688 1.98407 2.17175 2.05352 2.05773 1.92362 1.79449 1.88008 1.99753 1.93595 1.92413 2.21585 1.95923 2.10592 2.15764 2.03703 2.08808 1.91813 1.93998 1.93115 1.88155 1.89642 1.89534 1.90478 1.93022 1.93422 1.89657 1.89363 1.90366 2.08700 2.07225 2.12388 2.09291 2.06120 2.12906 2.09612 2.08491 2.10214 2.09621 2.08826 2.09871 0.33789 -1.96059 2.42299 -1.29634 1.91665 0.78092 -2.28928 3.04727 -0.02293 1.36861 -2.77796 -0.74572 -2.92992 0.24371 0.23094 -2.87862 3.08523 -1.11649 0.99087 1.07314 -3.12858 -1.02122 -1.11733 0.96414 3.07149 3.13632 1.05083 -1.06255 -1.06085 3.13685 1.02347 1.13580 -0.94969 -3.06307 0.11852 -3.05599 -3.09989 0.00878 3.08045 -0.04994 0.00516 -3.12522 3.09721 -0.03914 -0.01369 3.13314 -0.01423 3.13459 3.11582 -0.01855 0.00469 -3.13518 3.14083 0.00097 0.00933 -3.13400 -3.13956 0.00030 0.00015 -0.00001 0.00001 -0.00003 -0.00007 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00009 0.00001 -0.00016 -0.00027 0.00004 0.00002 0.00004 0.00004 0.00015 0.00004 0.00000 0.00006 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00023 -0.00014 -0.00026 -0.00010 0.00018 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00022 -0.00015 0.00006 -0.00003 -0.00003 -0.00006 0.00020 -0.00008 -0.00010 -0.00007 0.00001 0.00008 -0.00003 0.00002 0.00003 0.00003 0.00001 -0.00006 -0.00003 -0.00002 -0.00009 0.00007 -0.00001 0.00009 0.00004 -0.00007 0.00003 -0.00001 -0.00014 0.00015 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00063 0.00069 0.00080 0.00138 0.00091 0.00158 0.00111 0.00161 0.00113 -0.00079 -0.00081 -0.00093 -0.00106 -0.00146 -0.00108 -0.00148 0.00035 0.00038 0.00033 0.00041 0.00044 0.00040 0.00055 0.00058 0.00053 0.00092 0.00086 0.00083 0.00107 0.00101 0.00098 0.00095 0.00090 0.00086 -0.00107 -0.00066 -0.00055 -0.00015 0.00043 0.00018 -0.00002 -0.00027 0.00053 0.00041 0.00015 0.00003 0.00018 0.00010 0.00044 0.00036 0.00001 -0.00003 0.00013 0.00009 -0.00017 -0.00014 -0.00009 -0.00005 0.00035 -0.00001 0.00000 -0.00019 -0.00011 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00012 0.00003 0.00004 0.00009 -0.00019 0.00016 -0.00002 0.00003 -0.00009 0.00005 0.00007 0.00009 0.00009 -0.00010 -0.00003 -0.00010 -0.00017 0.00017 0.00002 0.00004 -0.00006 0.00001 0.00003 -0.00001 0.00002 -0.00006 0.00002 0.00001 0.00005 0.00002 -0.00002 0.00004 -0.00001 -0.00008 -0.00004 0.00007 -0.00003 -0.00003 0.00011 -0.00008 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00005 -0.00010 -0.00030 0.00000 -0.00024 -0.00020 -0.00044 -0.00009 -0.00033 -0.00019 -0.00022 -0.00025 0.00041 0.00055 0.00041 0.00055 0.00024 0.00017 0.00019 0.00015 0.00008 0.00009 0.00038 0.00032 0.00033 0.00051 0.00042 0.00052 0.00060 0.00051 0.00060 0.00040 0.00031 0.00041 -0.00013 -0.00028 0.00013 -0.00002 0.00023 0.00021 0.00002 0.00000 -0.00011 -0.00011 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00002 0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00008 0.00067 -0.00010 0.00002 -0.00035 -0.00038 0.00000 -0.00003 0.00004 0.00003 0.00015 0.00002 -0.00003 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00011 -0.00022 -0.00001 -0.00001 0.00020 -0.00003 0.00005 -0.00009 0.00004 0.00029 -0.00006 0.00015 -0.00013 -0.00005 -0.00016 0.00003 0.00009 -0.00008 -0.00003 -0.00005 0.00009 -0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00011 0.00011 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00059 0.00060 0.00050 0.00138 0.00067 0.00138 0.00067 0.00151 0.00080 -0.00098 -0.00103 -0.00118 -0.00066 -0.00091 -0.00067 -0.00092 0.00059 0.00055 0.00052 0.00056 0.00052 0.00049 0.00093 0.00090 0.00086 0.00143 0.00128 0.00134 0.00167 0.00152 0.00158 0.00135 0.00121 0.00127 -0.00120 -0.00094 -0.00043 -0.00017 0.00066 0.00039 0.00000 -0.00027 0.00042 0.00031 0.00017 0.00006 0.00017 0.00012 0.00044 0.00040 -0.00001 0.00001 0.00010 0.00012 -0.00016 -0.00018 -0.00011 -0.00013 3.48989 3.05623 3.06049 3.65058 2.84404 2.43709 2.42956 2.81319 2.89814 2.90194 2.09118 2.66951 2.65392 2.67199 2.08958 2.08705 2.08607 2.08924 2.08300 2.08605 2.67166 2.07040 2.66265 2.06631 2.66901 2.06798 2.06788 1.95714 1.87708 1.73805 2.06443 1.96763 1.82708 1.98404 2.17180 2.05343 2.05777 1.92391 1.79443 1.88023 1.99739 1.93590 1.92397 2.21588 1.95932 2.10584 2.15760 2.03698 2.08817 1.91812 1.93999 1.93120 1.88152 1.89645 1.89529 1.90480 1.93023 1.93411 1.89668 1.89361 1.90367 2.08700 2.07225 2.12387 2.09288 2.06116 2.12913 2.09615 2.08490 2.10212 2.09620 2.08827 2.09871 0.33848 -1.96000 2.42348 -1.29496 1.91731 0.78231 -2.28861 3.04879 -0.02213 1.36763 -2.77899 -0.74690 -2.93057 0.24280 0.23027 -2.87954 3.08582 -1.11594 0.99139 1.07370 -3.12805 -1.02073 -1.11640 0.96503 3.07236 3.13775 1.05211 -1.06121 -1.05918 3.13836 1.02504 1.13716 -0.94848 -3.06180 0.11733 -3.05693 -3.10031 0.00862 3.08111 -0.04955 0.00516 -3.12550 3.09763 -0.03884 -0.01351 3.13320 -0.01406 3.13471 3.11626 -0.01816 0.00467 -3.13517 3.14094 0.00109 0.00918 -3.13418 -3.13967 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000019 0.003672 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 5 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 4 9 8 7 7 10 11 12 17 10 13 14 18 19 20 21 22 23 15 24 16 25 16 26 27 1.8464 1.6173 1.6195 1.932 1.5052 1.2897 1.2857 1.4887 1.5336 1.5356 1.1066 1.4127 1.4044 1.414 1.1058 1.1044 1.1039 1.1056 1.1023 1.1039 1.4138 1.0956 1.409 1.0934 1.4124 1.0943 1.0943 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 2 2 2 3 3 4 1 5 5 6 2 2 2 11 11 12 1 1 10 7 7 9 8 8 8 18 18 19 8 8 8 21 21 22 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 8 6 10 10 11 12 17 12 17 17 10 13 13 9 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 112.1293 107.555 99.5957 118.2833 112.7379 104.6724 113.679 124.4322 117.6583 117.8995 110.2154 102.8167 107.7207 114.4499 110.9219 110.2448 126.9587 112.2555 120.6602 123.6236 116.713 119.6383 109.9007 111.153 110.6467 107.8048 108.6567 108.5952 109.1359 110.5937 110.8229 108.6656 108.4972 109.0715 119.5762 118.7312 121.6894 119.915 118.098 121.9863 120.0988 119.4564 120.4436 120.1041 119.6484 120.2474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 9 2 2 3 3 4 4 1 1 1 5 5 6 6 2 2 2 12 12 12 17 17 17 2 2 2 11 11 11 17 17 17 1 1 13 13 1 1 10 10 7 7 9 9 9 9 24 24 10 10 25 25 13 13 26 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 2 2 2 9 9 9 9 9 9 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 8 10 13 10 13 10 13 11 12 17 9 14 9 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 14 7 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 19.3599 -112.3336 138.8269 -74.2746 109.8157 44.7437 -131.1661 174.5958 -1.3139 78.4153 -159.1654 -42.7264 -167.8719 13.9636 13.2318 -164.9327 176.7707 -63.9701 56.7726 61.4866 -179.2543 -58.5115 -64.0182 55.2409 175.9837 179.6976 60.2079 -60.8798 -60.7823 179.728 58.6403 65.0766 -54.413 -175.5008 6.791 -175.0955 -177.6104 0.5032 176.4967 -2.8612 0.2958 -179.0621 177.4573 -2.2427 -0.7843 179.5157 -0.8152 179.5987 178.5231 -1.063 0.2686 -179.6323 179.9565 0.0556 0.5348 -179.565 -179.8833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638068 0.000000 1.453689 2.514397 0.000000 1.454662 2.496723 2.530658 0.000000 4.319798 4.433701 3.997048 5.715422 0.000000 2.564528 2.652948 2.060600 4.014384 2.195211 0.000000 3.067280 3.308883 2.862141 4.463963 1.253502 1.253587 0.000000 2.640984 1.419339 3.147676 3.119800 5.483412 3.510371 4.436579 0.000000 1.751891 2.683212 2.573887 2.591673 3.580952 2.755674 2.456679 4.037463 0.000000 2.753206 3.320929 3.065309 3.892836 2.306074 2.306096 1.422621 4.674144 1.394927 0.000000 3.075843 2.397766 3.784266 2.800502 6.742641 4.732342 5.595779 1.521024 4.595967 5.557155 0.000000 3.951247 2.397941 4.479119 4.488822 5.938180 4.266618 5.090435 1.521153 5.035768 5.450086 2.520318 0.000000 2.708433 3.653044 3.722660 2.857377 4.722019 4.149011 3.727456 4.956555 1.394885 2.415954 5.189050 5.933757 0.000000 4.044408 4.582765 4.404615 5.003857 2.699653 3.558552 2.423177 5.971524 2.416085 1.394919 6.814874 6.625458 2.789679 0.000000 4.014078 4.828803 4.885003 4.248426 4.926252 4.955774 4.212142 6.195008 2.416107 2.789789 6.518126 7.028607 1.394889 2.415964 0.000000 4.541185 5.210070 5.160713 5.146314 4.094274 4.720523 3.705477 6.627416 2.789744 2.415978 7.227893 7.331028 2.415812 1.394870 1.394722 0.000000 2.871530 2.054547 2.834185 3.518355 5.374799 3.266419 4.391029 1.096463 4.386304 4.881334 2.151775 2.133919 5.463319 6.246777 6.711346 7.044702 0.000000 4.142891 3.336952 4.712827 3.848422 7.620450 5.586685 6.524118 2.164905 5.677221 6.587937 1.095851 2.658484 6.271712 7.853166 7.589769 8.292870 2.603801 0.000000 2.909986 2.823862 3.410848 2.392340 6.884072 4.793566 5.691587 2.177097 4.566933 5.617266 1.093980 3.457404 5.126287 6.904401 6.511186 7.286257 2.403173 1.746645 0.000000 3.209186 2.571983 4.254833 2.668208 6.978827 5.143869 5.811741 2.179918 4.451402 5.527447 1.095170 2.932403 4.782073 6.658950 6.054436 6.884143 3.062621 1.773499 1.777755 0.000000 4.796068 3.356751 5.185185 5.202274 6.856232 5.111828 6.039264 2.174699 6.034512 6.477990 2.794756 1.094090 6.927555 7.686805 8.069204 8.405881 2.486693 2.489804 3.694770 3.361458 0.000000 4.200625 2.643412 4.551148 5.031785 5.286138 3.847682 4.617270 2.161379 5.060606 5.187428 3.469850 1.095399 6.096265 6.305745 7.072205 7.163405 2.474421 3.698359 4.299478 3.891502 1.778220 0.000000 4.253074 2.672823 5.066831 4.624912 6.311214 4.834267 5.459847 2.168083 5.112512 5.596595 2.786702 1.095604 5.809086 6.641665 6.821554 7.191383 3.056065 2.947082 3.840488 2.780409 1.779848 1.757599 0.000000 2.870544 3.849819 4.023403 2.447030 5.702966 4.843602 4.626730 4.980048 2.175048 3.413100 4.885893 6.033420 1.085790 3.874977 2.131977 3.385647 5.557876 5.936644 4.743748 4.356419 6.951210 6.382098 5.850063 0.000000 4.931623 5.337650 5.107521 6.002338 2.422022 3.926144 2.678631 6.677915 3.416363 2.179381 7.657995 7.206389 3.876071 1.087044 3.384719 2.129645 6.876018 8.662956 7.785029 7.564584 8.255036 6.740450 7.261803 4.960928 0.000000 4.862839 5.684392 5.805955 4.836305 5.987816 6.021751 5.298219 7.001802 3.400527 3.875898 7.156572 7.828132 2.154468 3.400021 1.086109 2.153729 7.583790 8.206552 7.129585 6.576063 8.850648 7.951133 7.527575 2.447752 4.274894 0.000000 5.627326 6.254649 6.215701 6.195919 4.744665 5.675929 4.576036 7.673801 3.875946 3.400538 8.280530 8.306981 3.399905 2.154540 2.153647 1.086202 8.103754 9.338469 8.357499 7.895277 9.391585 8.095308 8.116892 4.276776 2.443315 2.479806 0.000000 0.8069000 0.3884131 0.3140787 -18.75590 -14.21670 -10.00402 -9.98303 -9.96717 -9.96134 -9.95846 -9.95689 -9.95623 -9.89102 -9.87911 -7.95467 -5.97375 -5.97237 -5.97043 -1.15308 -1.11892 -0.99028 -0.98555 -0.97208 -0.86280 -0.78194 -0.76812 -0.73317 -0.68590 -0.65196 -0.63202 -0.60055 -0.58710 -0.54298 -0.52012 -0.50670 -0.49877 -0.48755 -0.46886 -0.46357 -0.43880 -0.43569 -0.43224 -0.40815 -0.40539 -0.38956 -0.38088 -0.37237 -0.36356 -0.35040 -0.34407 -0.31988 -0.31906 -0.30519 -0.29665 -0.28967 -0.28365 -0.27843 -0.26997 -0.26616 -0.25663 -0.24474 -0.20591 -0.14564 -0.09918 -0.06024 -0.02913 0.01548 0.03304 0.06312 0.08828 0.09505 0.10072 0.10281 0.10782 0.11684 0.11966 0.12878 0.13013 0.14017 0.15358 0.16497 0.17133 0.18382 0.18864 0.19677 0.20623 0.21806 0.22680 0.23025 0.23515 0.23973 0.24486 0.27295 0.27806 0.29127 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0.000000 3.843831 2.726038 4.395514 3.962517 7.435633 5.210166 6.241543 2.182760 5.433552 6.303117 1.103892 2.838686 6.079752 7.590359 7.399693 8.066958 3.104655 1.795069 1.793277 0.000000 4.917275 3.360419 5.068282 5.935147 6.225542 4.217708 5.391465 2.166406 5.940602 6.109892 2.833945 1.105584 7.031587 7.335451 8.110582 8.244681 2.541149 2.657089 3.840267 3.194959 0.000000 4.189481 2.609372 4.620060 5.398448 4.789953 3.007132 3.972985 2.182593 4.676074 4.638837 3.526811 1.102284 5.780480 5.738724 6.685269 6.668655 2.492852 3.849271 4.357784 3.842484 1.793712 0.000000 4.448494 2.619339 5.164229 5.183996 6.354121 4.403071 5.361554 2.186706 5.290145 5.672887 2.842885 1.103892 6.123248 6.791862 7.161521 7.458332 3.101388 3.215440 3.849664 2.655025 1.793123 1.796882 0.000000 2.789076 3.843344 4.116450 2.263813 5.788900 4.943838 4.711446 5.247864 2.156812 3.429892 5.744644 6.173652 1.095610 3.923350 2.196949 3.452110 5.512725 6.825117 5.398583 5.749598 7.198255 6.143975 6.190693 0.000000 5.155271 5.614133 5.574360 6.234150 2.353093 3.884752 2.624055 6.574905 3.422069 2.156681 7.913921 6.854961 3.921114 1.093441 3.448392 2.193905 6.278149 8.685964 7.950826 8.337109 7.702938 6.058369 7.308992 5.016019 0.000000 4.951418 5.819906 6.101142 4.778050 6.075985 6.142531 5.403141 7.277991 3.424015 3.916911 8.043221 7.929350 2.172107 3.438626 1.094328 2.181433 7.456541 9.105447 7.810856 8.047203 9.000655 7.609358 7.930337 2.527631 4.361050 0.000000 5.828725 6.508931 6.655874 6.307220 4.784453 5.751513 4.640401 7.806562 3.909590 3.433539 8.925384 8.214587 3.441662 2.169848 2.179297 1.094276 7.758786 9.874364 8.841407 9.120171 9.216653 7.584563 8.405138 4.362364 2.529662 2.518090 0.000000 0.7160554 0.3664376 0.2875310 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= 183 183 183 184 184 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6790 LenP2D= 21909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.11D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1176.31705786931 -1176.47987356635 -0.162815697032 -1176.38968325029 0.090190316052 -1175.32727021570 1.062413034593 -1175.32721704571 0.000053169995 -1175.35789151996 -0.030674474256 -1173.35615208296 2.001739437002 -1170.35612721705 3.000024865905 -1176.77372116877 -6.417593951719 -1176.59248438298 0.181236785791 -1176.82461271875 -0.232128335772 -1176.92023649832 -0.095623779562 -1177.06240196545 -0.142165467139 -1177.07693651523 -0.014534549774 -1177.07755428867 -0.000617773446 -1177.07779010507 -0.000235816397 -1177.07784915442 -0.000059049348 -1177.07788139546 -0.000032241045 -1177.07789265121 -0.000011255749 -1177.07789318001 -0.000000528798 -1177.07789323279 -0.000000052774 -1177.07789324241 -0.000000009626 -1177.07789324436 -0.000000001954 -1177.07789324457 -0.000000000206 -1177.07789324463 -0.000000000059 -1177.07789324 25 1.175095112988e+03 -5.493768271860e+03 1.779264795507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04373369e+00 1.39177206e+00 1.41011048e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.037576711 -0.019784395 0.051838973 -0.010916489 -0.024045558 0.080028132 0.029269723 -0.063333460 -0.167021727 0.044622521 0.164411640 -0.027388259 -0.044400343 -0.041153900 0.006642305 0.024475153 -0.032899927 0.020835094 0.005197978 -0.014315738 0.005521164 0.043609020 -0.001928872 -0.007288153 -0.031804911 0.004239066 0.026621089 -0.014719663 0.016592354 0.007402821 0.016884224 0.006498073 -0.005818502 -0.013743056 -0.003671654 0.007777249 0.004495426 0.009235795 -0.000318034 -0.015372206 -0.004891653 0.003435111 -0.006533244 0.007344812 0.000542393 -0.006111967 0.001816159 0.002192349 0.000685272 -0.005765647 -0.007178998 0.006263243 -0.002345666 0.003156419 -0.002289618 0.003975704 -0.003698705 -0.002308394 0.002478476 0.002879816 0.005090224 0.000216330 -0.003524558 -0.001760259 -0.006229027 0.000482721 0.000437151 0.005281069 0.004311512 0.008782738 0.001153744 -0.002558640 0.004307920 -0.007788347 -0.001741642 -0.001385812 0.005428849 0.000832699 -0.005197919 -0.000518228 0.002037370 0.167021727 0.032613766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.20193421055 -1177.20202334881 -0.000089138260 -1177.20202021706 0.000003131748 -1177.20202373617 -0.000003519114 -1177.20210476057 -0.000081024400 -1177.20208880271 0.000015957863 -1177.20210471531 -0.000015912605 -1177.20210546637 -0.000000751053 -1177.20210556727 -0.000000100904 -1177.20210564436 -0.000000077094 -1177.20210564735 -0.000000002990 -1177.20210564745 -0.000000000100 -1177.20210564754 -0.000000000089 -1177.20210564752 0.000000000022 -1177.20210565 14 1.172631744663e+03 -5.354081329923e+03 1.711325936424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.323395 -18.823809 -18.821059 -18.807453 -18.790059 -18.785517 -14.233956 -10.014249 -10.000385 -9.966422 -9.964305 -9.963294 -9.962672 -9.962466 -9.894340 -9.888402 -7.913293 -5.932966 -5.931716 -5.930755 -1.134121 -1.005576 -0.978709 -0.921251 -0.902447 -0.850071 -0.769145 -0.747954 -0.712916 -0.676583 -0.644684 -0.628230 -0.596927 -0.572079 -0.532494 -0.517439 -0.492364 -0.491699 -0.480437 -0.471240 -0.453643 -0.450224 -0.437526 -0.419182 -0.405376 -0.392807 -0.385317 -0.379671 -0.366911 -0.365365 -0.347487 -0.331324 -0.318926 -0.309038 -0.294623 -0.291245 -0.286031 -0.281646 -0.274289 -0.266567 -0.264927 -0.263474 -0.248835 -0.241853 -0.160811 -0.127936 -0.102446 -0.079815 -0.055949 -0.023683 0.000798 0.045157 0.055042 0.077585 0.088813 0.097506 0.102835 0.110876 0.115755 0.121178 0.128636 0.142352 0.151798 0.162701 0.172255 0.179040 0.187595 0.192960 0.202140 0.207911 0.210283 0.222992 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22729 0.97872 1.00414 1.16070 0.56460 1.79684 1.79647 1.79566 0.21008 0.20820 0.20925 0.68571 0.70184 0.67953 0.54721 0.28665 0.40308 1.13274 0.85899 0.96902 0.96656 1.06812 1.25442 0.97219 0.33966 0.44427 0.39103 1.13290 0.85885 0.98446 1.02199 1.19495 1.11010 0.94609 0.48079 0.42005 0.34135 1.13287 0.85886 0.98315 1.01176 1.21848 0.82386 1.21960 0.49062 0.28022 0.48410 1.13277 0.85880 0.99280 0.93209 1.21712 1.02490 1.04119 0.36286 0.26237 0.36705 1.13276 0.85878 0.99066 0.94460 0.87804 1.37458 1.03341 0.15669 0.44261 0.36071 1.15965 0.83048 0.89375 0.64668 0.95612 0.98534 0.97112 0.07476 0.15191 0.30952 1.17452 0.81409 0.75405 0.53811 0.73073 0.85719 0.93259 0.00152 0.07229 0.08999 1.17446 0.81383 0.74563 0.63401 0.80014 0.93311 0.81856 0.01577 0.03485 0.20379 1.17438 0.81388 0.76616 0.38310 0.90338 0.81711 0.85077 -0.19691 -0.11492 0.17288 1.17423 0.81434 0.72658 0.68754 0.88745 0.90285 0.92863 0.15119 0.17552 0.21819 1.17424 0.81431 0.72762 0.69263 0.92847 0.91570 0.86939 0.21922 0.19983 0.13605 1.17440 0.81404 0.75901 0.56019 0.90712 0.95267 0.75208 -0.02910 0.13654 0.19223 1.17440 0.81403 0.76046 0.55805 0.88559 0.97226 0.75195 0.06319 0.13644 0.20375 1.17444 0.81411 0.76157 0.54058 0.90265 0.94639 0.74455 0.03801 0.08753 0.20779 1.17442 0.81413 0.75990 0.53586 0.93890 0.90845 0.75546 0.14373 -0.05796 0.22096 0.51091 0.22958 0.50721 0.28344 0.50846 0.24869 0.50771 0.26768 0.50634 0.28184 0.50827 0.24626 0.50819 0.26702 0.50063 0.18391 0.50403 0.20060 0.51217 0.23204 0.51229 0.23569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O N C C C C C C C C C H H H H H H H H H H H 1.002942 -0.396996 -0.491536 -0.503519 -0.191963 -0.172845 0.020673 0.034919 -0.174150 0.430177 -0.666522 -0.677459 -0.219180 -0.320118 -0.217616 -0.193848 0.259514 0.209349 0.242845 0.224615 0.211818 0.245475 0.224788 0.315463 0.295364 0.255790 0.252019 0.00000 -1.43359229e+00 4.57986715e-01 1.28149175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6438 1.1641 3.2572 5.0242 -75.5172 -111.1227 -107.5227 -10.8035 0.5234 1.0525 22.5370 -13.0685 -9.4685 -10.8035 0.5234 1.0525 -76.5496 -42.3591 11.3485 -38.9476 -12.7212 26.6794 -23.9578 -28.9717 13.4024 -0.8242 -2899.7833 -1469.0305 -570.5310 -97.3513 -47.3474 -136.7987 116.6873 43.1323 90.2506 -747.4714 -660.3335 -322.3735 37.5084 2.9366 -3.2403 0 -1177.2021056 9.922E-9 3.239E-5 16.7557332,-9.7161029,-7.0396303,-8.0321383,0.3891664,0.7825142 C01 [X(C9H11N1O5S1)] -1.4335923 0.4579867 1.2814918 @ -0.000102582 0.000048819 -0.000110253 0.000133062 -0.000081869 0.000116302 -0.000017824 -0.000008606 0.000013435 0.000019235 0.000009332 0.000005049 -0.000007758 0.000009612 0.000004173 -0.000023230 0.000003038 0.000001359 0.000052895 -0.000019947 -0.000020791 -0.000071843 0.000069921 -0.000000616 0.000013643 -0.000017127 -0.000036024 -0.000015066 0.000031992 0.000013661 0.000012100 -0.000014802 0.000001757 0.000017630 -0.000023205 -0.000002044 -0.000022735 0.000004083 0.000003480 0.000013632 -0.000004838 0.000001097 0.000015423 0.000000031 0.000003227 0.000006435 -0.000015575 -0.000002543 -0.000001221 -0.000009336 0.000001774 -0.000008053 0.000007597 -0.000004229 0.000000557 0.000006060 0.000001277 -0.000001364 0.000004488 -0.000001890 0.000002352 0.000012621 0.000001179 0.000002490 0.000003157 -0.000001528 -0.000006123 -0.000001175 -0.000000906 -0.000007175 -0.000000653 0.000008003 -0.000004723 -0.000002122 0.000001146 -0.000003666 -0.000009066 0.000000429 0.000003908 -0.000002428 0.000003476 234.16499999999985 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149220 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16499999999985 0 1 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25003.inp" -scrdir="/scratch/" chk=000149220-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 000149220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000068 0.051963 0.020951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.657404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.9215183671 190 440 190 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.846417 0.000000 1.617338 2.876611 0.000000 1.619533 2.799293 2.778655 0.000000 4.678644 4.915091 4.562152 6.156593 0.000000 2.961118 2.879946 2.851767 4.568545 2.278431 0.000000 3.416082 3.671857 3.479199 4.909386 1.289652 1.285684 0.000000 2.811983 1.505205 3.100411 3.813436 5.369628 3.115218 4.253544 0.000000 1.931987 2.886366 2.960377 2.817894 3.681057 2.885094 2.557469 4.143875 0.000000 3.001670 3.607966 3.565294 4.175661 2.379425 2.379121 1.488654 4.640703 1.412657 0.000000 3.415133 2.492583 3.606320 3.863420 6.783233 4.511989 5.630537 1.533617 5.114198 5.868170 0.000000 4.065530 2.376776 4.487767 5.077117 5.613397 3.578907 4.666010 1.535564 4.965253 5.205116 2.580575 0.000000 2.785677 3.780247 4.001073 2.886646 4.822889 4.279241 3.835264 5.188312 1.404362 2.447689 5.955345 5.998023 0.000000 4.288356 4.878717 4.898528 5.232511 2.741190 3.617774 2.471395 5.987440 2.443454 1.413966 7.229127 6.410396 2.828142 0.000000 4.138714 5.000195 5.226358 4.275271 5.008141 5.069069 4.309002 6.414985 2.435376 2.822609 7.295273 7.060142 1.413799 2.444689 0.000000 4.735827 5.455199 5.592561 5.270824 4.148412 4.804110 3.776996 6.753783 2.815315 2.443736 7.848897 7.239951 2.448759 1.409026 1.412379 0.000000 2.833116 2.122300 2.563402 4.107416 4.783564 2.523696 3.762642 1.106593 4.111444 4.403170 2.188281 2.181397 5.325430 5.789791 6.514445 6.708682 0.000000 4.381767 3.451711 4.285077 4.908084 7.327732 5.057903 6.269601 2.174673 6.071291 6.701324 1.105771 2.850863 6.996046 8.082066 8.323431 8.800623 2.553750 0.000000 3.064599 2.791558 3.063667 3.294345 6.895950 4.677927 5.714446 2.189550 4.946011 5.830914 1.104417 3.533760 5.709470 7.202519 7.102226 7.749582 2.516293 1.785864 0.000000 3.843832 2.726039 4.395515 3.962517 7.435633 5.210166 6.241544 2.182760 5.433552 6.303118 1.103892 2.838686 6.079752 7.590359 7.399693 8.066958 3.104654 1.795069 1.793278 0.000000 4.917276 3.360420 5.068282 5.935147 6.225542 4.217708 5.391465 2.166407 5.940602 6.109893 2.833945 1.105584 7.031587 7.335451 8.110583 8.244681 2.541149 2.657090 3.840268 3.194959 0.000000 4.189481 2.609371 4.620059 5.398447 4.789952 3.007132 3.972985 2.182593 4.676073 4.638837 3.526811 1.102285 5.780479 5.738723 6.685268 6.668654 2.492852 3.849272 4.357784 3.842484 1.793712 0.000000 4.448494 2.619339 5.164229 5.183996 6.354121 4.403071 5.361554 2.186706 5.290145 5.672887 2.842885 1.103891 6.123248 6.791862 7.161521 7.458332 3.101387 3.215440 3.849664 2.655024 1.793123 1.796882 0.000000 2.789076 3.843344 4.116450 2.263813 5.788900 4.943838 4.711446 5.247864 2.156813 3.429893 5.744644 6.173652 1.095610 3.923351 2.196949 3.452110 5.512724 6.825118 5.398584 5.749598 7.198255 6.143974 6.190693 0.000000 5.155272 5.614133 5.574360 6.234150 2.353094 3.884752 2.624055 6.574905 3.422068 2.156681 7.913921 6.854961 3.921114 1.093440 3.448392 2.193905 6.278149 8.685965 7.950826 8.337109 7.702939 6.058369 7.308992 5.016019 0.000000 4.951418 5.819906 6.101141 4.778050 6.075984 6.142531 5.403141 7.277991 3.424014 3.916911 8.043221 7.929350 2.172107 3.438626 1.094328 2.181433 7.456541 9.105447 7.810857 8.047203 9.000655 7.609358 7.930338 2.527631 4.361049 0.000000 5.828726 6.508931 6.655874 6.307221 4.784454 5.751514 4.640402 7.806562 3.909590 3.433540 8.925384 8.214588 3.441663 2.169849 2.179297 1.094277 7.758787 9.874365 8.841408 9.120172 9.216654 7.584563 8.405139 4.362365 2.529662 2.518089 0.000000 C9H11NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:11,12,16,15,14,13,8,10,9,7,5,6,3,4,2,1/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1,13.1,14.1/rA:27SOO1O1O1O1NCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s7s9;s8;s8;s9;s10;s13;s14s15;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7160554 0.3664375 0.2875310 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= 7503 NPrTT= 38043 LenC2= 6790 LenP2D= 21909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.11D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1176.39243851170 -1176.44710181422 -0.054663302526 -1172.82070706733 3.626394746892 -1176.63662467062 -3.815917603288 -1176.79821086893 -0.161586198308 -1176.89500563624 -0.096794767316 -1177.00799352772 -0.112987891480 -1177.15894585594 -0.150952328217 -1177.18730108383 -0.028355227894 -1177.20090286508 -0.013601781245 -1177.20188859017 -0.000985725097 -1177.20194830339 -0.000059713219 -1177.20200148678 -0.000053183386 -1177.20201226997 -0.000010783188 -1177.20208682420 -0.000074554236 -1177.20208588858 0.000000935621 -1177.20208680222 -0.000000913638 -1177.20208703165 -0.000000229431 -1177.20208723173 -0.000000200077 -1177.20208727702 -0.000000045294 -1177.20208728168 -0.000000004654 -1177.20208728176 -0.000000000087 -1177.20208728189 -0.000000000130 -1177.20208728190 -0.000000000005 -1177.20208728192 -0.000000000017 -1177.20208728 25 1.172631854383e+03 -5.354081534325e+03 1.711326074293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 5.09D+02 9.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 7.39D+02 6.27D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 2.02D+00 1.84D-01. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 1.34D-03 4.23D-03. 62 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 3.12D-07 5.00D-05. 13 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 2.54D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 6.94D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.660 6.248 161.431 10.701 6.628 98.235 402.819 -10.706 398.716 29.574 36.433 229.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1493.400S 2017-07-30T23:28:51.000+02:00 -88.32338 -18.82381 -18.82106 -18.80747 -18.79005 -18.78550 -14.23396 -10.01425 -10.00037 -9.96643 -9.96431 -9.96330 -9.96267 -9.96247 -9.89434 -9.88840 -7.91328 -5.93295 -5.93170 -5.93074 -1.13412 -1.00557 -0.97871 -0.92125 -0.90244 -0.85008 -0.76915 -0.74795 -0.71291 -0.67658 -0.64468 -0.62823 -0.59693 -0.57208 -0.53249 -0.51744 -0.49236 -0.49170 -0.48044 -0.47124 -0.45364 -0.45022 -0.43753 -0.41918 -0.40537 -0.39281 -0.38532 -0.37967 -0.36691 -0.36536 -0.34749 -0.33132 -0.31893 -0.30904 -0.29462 -0.29124 -0.28603 -0.28165 -0.27429 -0.26657 -0.26493 -0.26347 -0.24883 -0.24186 -0.16081 -0.12794 -0.10244 -0.07982 -0.05595 -0.02369 0.00082 0.04515 0.05504 0.07758 0.08881 0.09750 0.10283 0.11087 0.11575 0.12118 0.12863 0.14235 0.15180 0.16269 0.17226 0.17904 0.18760 0.19296 0.20214 0.20791 0.21028 0.22302 0.23086 0.23186 0.25763 0.27600 0.28638 0.28888 0.29128 0.29616 0.31059 0.31466 0.32865 0.33229 0.33675 0.33795 0.35047 0.35845 0.36101 0.36466 0.37000 0.37390 0.40750 0.43322 0.44833 0.45456 0.45905 0.46056 0.48570 0.50409 0.53034 0.54528 0.55331 0.56191 0.57221 0.59911 0.60840 0.62947 0.63786 0.65344 0.67221 0.68038 0.70341 0.72387 0.74283 0.74773 0.78394 0.80171 0.80650 0.82490 0.83680 0.84415 0.86783 0.88726 0.90893 0.93396 0.95632 0.96578 0.98368 0.99613 1.02318 1.03777 1.06277 1.08261 1.09980 1.10660 1.10906 1.12771 1.15089 1.19431 1.24435 1.27904 1.28105 1.33941 1.36850 1.41207 1.49625 1.56971 1.68984 1.74587 5.03910 5.10599 5.17085 7.34942 22.21435 22.46538 22.49394 22.52276 22.60569 22.61901 22.62565 22.63762 22.72307 31.32053 41.38592 41.41492 41.44111 41.48939 41.53853 191.58444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O N C C C C C C C C C H H H H H H H H H H H 1.002921 -0.397047 -0.491517 -0.503546 -0.191961 -0.172878 0.020723 0.034874 -0.173793 0.429903 -0.666377 -0.677577 -0.219334 -0.320014 -0.217664 -0.193813 0.259544 0.209315 0.242825 0.224580 0.211848 0.245491 0.224813 0.315511 0.295356 0.255804 0.252012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O N C C C C C C C C C 1.002921 -0.397047 -0.491517 -0.503546 -0.191961 -0.172878 0.020723 0.294419 -0.173793 0.429903 0.010343 0.004574 0.096177 -0.024658 0.038141 0.058199 0.00000 -1.43492080e+00 -2.49042093e-01 -1.33657873e+00 2.05659563e+02 6.24835372e+00 1.61430941e+02 1.07013248e+01 6.62817802e+00 9.82347668e+01 -11.3761 0.0019 0.0020 0.0023 3.0035 5.0867 18.5643 39.0863 45.5204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1276 39.0160 45.4862 53.8599 111.3552 131.1525 151.7903 155.9848 182.7125 188.5163 222.7875 234.4350 245.2514 254.2445 290.6346 330.4448 353.5070 383.0107 394.6381 423.2619 436.7395 480.9808 495.3935 529.0316 568.9288 623.6649 655.8281 672.4882 718.7464 759.7648 787.7000 791.3762 830.3514 886.1242 904.7880 926.3978 939.0381 951.4731 987.6820 989.5788 1010.5400 1034.7401 1094.7971 1096.5061 1139.1497 1150.8752 1174.2690 1175.2995 1209.2644 1253.7710 1313.2846 1330.7483 1376.1713 1381.5678 1395.2753 1397.5179 1426.2688 1442.8659 1453.1854 1461.4997 1469.4430 1482.6518 1577.8867 1590.0955 2986.9266 2993.1141 3023.2333 3083.0134 3090.6224 3098.6408 3109.9324 3144.8080 3156.6582 3172.4083 3185.2143 5.8619 3.9204 5.0262 4.0279 4.8532 7.8935 5.5306 9.6573 7.4972 1.0389 1.9639 2.6652 6.0498 3.7919 5.0208 7.7869 3.2053 7.9686 5.6512 3.4233 3.7218 7.2314 4.8992 6.6227 6.1763 6.9815 5.2319 8.6448 3.7710 4.2514 9.4179 1.3654 15.1076 2.6651 1.3504 1.2483 1.3362 12.5703 1.3966 6.6058 1.3569 2.6818 2.0752 1.8248 1.7999 2.1887 1.9328 1.0689 11.6567 1.4536 1.2887 1.3259 1.3030 5.4235 1.2859 6.7063 2.3661 2.3457 1.0493 1.0480 1.0481 1.0490 6.3806 7.0434 1.0357 1.0352 1.0859 1.0989 1.0994 1.1003 1.1008 1.0889 1.0900 1.0944 1.0990 0.0011 0.0035 0.0061 0.0069 0.0355 0.0800 0.0751 0.1384 0.1475 0.0218 0.0574 0.0863 0.2144 0.1444 0.2499 0.5010 0.2360 0.6887 0.5185 0.3613 0.4183 0.9857 0.7084 1.0921 1.1779 1.5999 1.3258 2.3034 1.1478 1.4459 3.4429 0.5038 6.1372 1.2330 0.6513 0.6312 0.6942 6.7049 0.8027 3.8113 0.8164 1.6918 1.4655 1.2927 1.3761 1.7080 1.5703 0.8699 10.0431 1.3463 1.3095 1.3834 1.4540 6.0992 1.4750 7.7170 2.8359 2.8773 1.3055 1.3189 1.3334 1.3587 9.3598 10.4926 5.4441 5.4643 5.8475 6.1541 6.1874 6.2244 6.2730 6.3451 6.3991 6.4893 6.5693 1.2703 2.0840 2.8672 2.1673 0.2553 0.5492 3.2079 2.2665 2.1899 0.0520 0.8202 2.8243 1.5839 2.9929 3.3919 10.1230 15.0359 22.1067 3.2785 0.3567 17.8371 60.8979 28.9913 1.1572 90.6961 4.4695 12.4776 21.2080 11.7182 54.7625 14.3475 67.8108 71.1062 10.4488 0.8947 5.3433 3.0972 74.1237 3.7762 0.1893 0.2911 2.0319 111.6785 18.0996 1.5326 27.3292 15.3892 1.9622 195.4344 3.1110 4.5581 15.6303 18.2660 122.8923 21.2771 8.3923 38.1168 26.5827 9.1525 1.7859 9.7558 14.4683 8.2404 11.3589 14.8620 22.9359 1.9992 17.6695 19.4571 25.5584 27.0072 12.7755 0.2268 9.7732 8.4314 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.00 0.03 -0.08 -0.03 -0.04 0.13 -0.04 -0.02 0.01 0.11 -0.05 -0.10 0.36 -0.01 0.07 -0.18 -0.02 -0.01 0.08 0.00 -0.01 -0.06 0.01 0.01 -0.04 -0.01 0.00 0.02 0.00 0.05 0.15 0.06 -0.18 -0.18 0.03 0.02 -0.11 -0.01 0.00 0.03 0.03 0.02 -0.12 0.02 0.01 -0.05 -0.07 0.12 -0.16 -0.03 0.11 0.13 -0.04 0.17 0.23 0.06 -0.07 0.26 0.03 -0.12 -0.21 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