Gaussian 09 GINC-KIMIK2024 CBGUSER 000292540 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24651.inp" -scrdir="/scratch/" chk=000292540.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 000292540 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 6 11 13 25 13 5 6 14 15 7 8 16 17 9 18 10 19 12 20 12 21 13 22 23 24 1.8222 1.8074 1.3748 0.9957 1.2088 1.508 1.5244 1.1113 1.1128 1.4025 1.4036 1.1129 1.1051 1.3979 1.088 1.3969 1.089 1.3981 1.0888 1.399 1.0889 1.4897 1.1152 1.1093 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 5 6 6 14 4 4 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 13 13 22 9 9 10 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 25 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 12 20 20 12 21 21 13 22 23 22 23 23 10 24 24 3 11 11 102.839 112.8319 109.9829 110.278 109.7292 110.9195 110.665 105.171 120.3083 120.0277 119.6637 106.1476 110.3431 110.4369 111.2957 111.5666 107.0965 120.0343 120.1623 119.8034 120.049 120.0085 119.9423 120.2356 119.8027 119.9617 120.2235 119.8263 119.9501 107.2526 107.6465 112.2605 112.1439 111.1583 106.3943 119.7934 120.1264 120.0803 120.191 110.2401 129.5677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 25 25 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 1 1 22 22 23 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 16 17 13 22 23 3 11 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 12 20 12 20 12 21 12 21 10 24 10 24 9 24 9 24 2 3 2 3 2 3 166.5732 45.8694 -72.3441 -70.1758 168.962 52.2025 -2.1009 178.2658 -99.9876 79.8367 22.6542 -157.5214 138.0516 -42.124 178.0536 -61.8602 57.7008 55.7909 175.8771 -64.5619 -60.5435 59.5427 179.1037 -179.9337 0.0647 0.2413 -179.7603 179.9808 -0.189 -0.1937 179.6365 -0.1245 179.8857 179.8771 -0.1127 0.0288 -179.9952 -179.8014 0.1745 -0.0411 179.9759 179.9486 -0.0344 0.089 -179.928 -179.8869 0.0961 -116.6441 63.7671 1.3308 -178.258 120.2946 -59.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5095 LenP2D= 16803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.05D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00239 0.00439 0.00634 0.00938 0.01487 0.02015 0.02054 0.02083 0.02090 0.02104 0.02108 0.02113 0.02115 0.02119 0.04297 0.04423 0.04800 0.05063 0.05574 0.06628 0.07143 0.09083 0.10615 0.11094 0.12456 0.13566 0.13864 0.15899 0.15997 0.15997 0.16000 0.16001 0.16045 0.17046 0.20317 0.21991 0.22001 0.22242 0.22610 0.23533 0.24458 0.24963 0.25090 0.25868 0.29959 0.31022 0.32082 0.32249 0.32298 0.32452 0.32719 0.33116 0.33640 0.34405 0.34940 0.34954 0.35010 0.35078 0.35177 0.41629 0.41673 0.45284 0.45797 0.45910 0.47077 0.48706 0.49305 0.95566 RFO step: Lambda=-1.48504709D-08. 1 2 3 0.00339729 0.00000488 0.00000000 0.00000253 0.00000003 0.00000003 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 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 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 3.59892 3.59173 2.64590 1.88202 2.36919 2.88066 2.92081 2.09071 2.09047 2.68011 2.68203 2.08395 2.08535 2.67181 2.07377 2.66934 2.07363 2.67199 2.07115 2.67324 2.07102 2.85297 2.07612 2.07959 2.07073 1.72845 1.90700 1.93189 1.92124 1.92926 1.91099 1.89679 1.87253 2.11091 2.10246 2.06946 1.90202 1.87719 1.88847 1.94240 1.94066 1.91118 2.10855 2.08412 2.09050 2.10852 2.08488 2.08978 2.09634 2.09212 2.09472 2.09674 2.09213 2.09432 1.91591 1.85049 1.88957 1.94778 1.92427 1.93356 2.08677 2.09820 2.09821 2.13420 1.94491 2.20376 2.90553 0.79777 -1.26529 -1.30762 2.86928 0.79374 -0.03654 3.07987 -1.70387 1.40855 0.41120 -2.75958 2.47676 -0.69401 3.11702 -1.09887 1.03689 0.99590 3.06319 -1.08423 -1.04437 1.02292 -3.12450 3.11272 -0.03508 -0.00023 3.13515 -3.11323 0.03227 -0.00014 -3.13782 -0.00021 3.13701 -3.13558 0.00165 0.00096 -3.13789 3.13863 -0.00022 0.00103 3.13917 -3.13619 0.00195 -0.00140 -3.13954 3.13744 -0.00070 -1.71996 1.39522 0.32641 -2.84160 2.48305 -0.68496 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00015 -0.00011 -0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00011 0.00002 0.00008 0.00009 -0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00017 -0.00017 -0.00004 -0.00010 0.00002 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00024 -0.00003 0.00002 0.00011 0.00016 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00286 -0.00274 -0.00276 0.00049 0.00051 0.00056 -0.00001 -0.00025 -0.00047 -0.00049 -0.00042 -0.00044 -0.00039 -0.00041 0.00003 -0.00013 -0.00005 0.00002 -0.00014 -0.00006 0.00002 -0.00013 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00006 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00034 0.00009 0.00022 -0.00003 0.00036 0.00011 0.00011 0.00008 -0.00001 0.00000 0.00000 0.00006 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00006 0.00012 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00008 0.00007 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00001 0.00002 0.00010 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00102 -0.00090 -0.00093 -0.00005 -0.00002 0.00003 -0.00003 0.00007 -0.00076 -0.00068 -0.00072 -0.00065 -0.00077 -0.00070 0.00007 -0.00006 -0.00005 0.00007 -0.00006 -0.00005 0.00009 -0.00004 -0.00003 0.00007 0.00009 0.00000 0.00002 -0.00009 -0.00003 -0.00002 0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00005 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00023 -0.00013 -0.00031 -0.00021 -0.00026 -0.00016 0.00015 0.00023 -0.00011 -0.00001 0.00005 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00007 -0.00002 0.00008 0.00012 -0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00019 -0.00024 0.00003 -0.00017 0.00005 0.00013 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00031 -0.00007 0.00003 0.00013 0.00026 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00004 -0.00388 -0.00365 -0.00369 0.00043 0.00049 0.00059 -0.00004 -0.00018 -0.00123 -0.00118 -0.00114 -0.00109 -0.00116 -0.00111 0.00010 -0.00019 -0.00009 0.00009 -0.00020 -0.00010 0.00011 -0.00017 -0.00008 0.00004 0.00006 -0.00001 0.00000 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00010 -0.00004 -0.00009 -0.00024 0.00009 -0.00005 3.59907 3.59196 2.64579 1.88202 2.36923 2.88069 2.92075 2.09071 2.09047 2.68010 2.68204 2.08396 2.08532 2.67183 2.07376 2.66932 2.07363 2.67197 2.07115 2.67325 2.07102 2.85287 2.07611 2.07958 2.07073 1.72847 1.90712 1.93182 1.92122 1.92933 1.91110 1.89674 1.87248 2.11095 2.10241 2.06947 1.90220 1.87695 1.88850 1.94223 1.94072 1.91132 2.10855 2.08412 2.09050 2.10851 2.08488 2.08979 2.09633 2.09212 2.09472 2.09675 2.09212 2.09431 1.91561 1.85042 1.88960 1.94791 1.92453 1.93350 2.08677 2.09820 2.09821 2.13417 1.94498 2.20372 2.90165 0.79413 -1.26898 -1.30719 2.86977 0.79432 -0.03658 3.07968 -1.70510 1.40737 0.41006 -2.76066 2.47560 -0.69512 3.11712 -1.09906 1.03680 0.99599 3.06300 -1.08433 -1.04426 1.02274 -3.12458 3.11276 -0.03502 -0.00024 3.13516 -3.11331 0.03220 -0.00016 -3.13784 -0.00017 3.13702 -3.13555 0.00165 0.00097 -3.13786 3.13864 -0.00019 0.00098 3.13914 -3.13621 0.00195 -0.00138 -3.13954 3.13745 -0.00071 -1.71986 1.39518 0.32632 -2.84184 2.48314 -0.68501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009380 0.003397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533310e-08 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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 6 11 13 25 13 5 6 14 15 7 8 16 17 9 18 10 19 12 20 12 21 13 22 23 24 1.9045 1.9007 1.4002 0.9959 1.2537 1.5244 1.5456 1.1064 1.1062 1.4183 1.4193 1.1028 1.1035 1.4139 1.0974 1.4126 1.0973 1.414 1.096 1.4146 1.0959 1.5097 1.0986 1.1005 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 5 5 5 6 6 14 4 4 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 13 13 22 9 9 10 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 25 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 12 20 20 12 21 21 13 22 23 22 23 23 10 24 24 3 11 11 99.0331 109.2629 110.6891 110.079 110.5384 109.4914 108.6782 107.288 120.9465 120.4618 118.5712 108.9774 107.5553 108.2013 111.2913 111.1919 109.5027 120.8109 119.4111 119.777 120.8094 119.4545 119.7357 120.1112 119.8697 120.0186 120.1341 119.8701 119.9956 109.7738 106.0253 108.2644 111.5996 110.2527 110.7851 119.5631 120.2178 120.2188 122.2806 111.4354 126.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 25 25 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 1 1 22 22 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 6 6 6 11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 4 16 17 13 22 23 3 11 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 12 20 12 20 12 21 12 21 10 24 10 24 9 24 9 24 2 3 2 3 2 166.4747 45.7089 -72.4959 -74.9211 164.3979 45.4777 -2.0933 176.4634 -97.6243 80.7038 23.5599 -158.112 141.9081 -39.7638 178.5922 -62.9609 59.4094 57.0611 175.5081 -62.1217 -59.8381 58.6089 -179.0209 178.3457 -2.0099 -0.0133 179.6311 -178.3752 1.849 -0.008 -179.7838 -0.0123 179.7375 -179.6554 0.0944 0.0549 -179.7877 179.8301 -0.0125 0.0589 179.8611 -179.6905 0.1117 -0.08 -179.8822 179.7624 -0.0398 -98.5465 79.94 18.702 -162.8115 142.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74103 1.22738 0.97723 1.00862 1.07428 0.85072 1.78910 1.81172 1.79612 0.21218 0.20879 0.21172 0.58371 0.87077 0.66565 0.28417 0.90951 0.54637 1.13233 0.85942 0.95391 0.86782 1.12167 1.11432 1.22635 0.33375 0.33879 0.46265 1.13244 0.85925 0.97313 0.82912 1.18681 1.16981 1.05845 0.34418 0.36501 0.29645 1.17423 0.81419 0.71897 0.69814 0.86783 0.92484 0.89616 0.08211 0.19817 0.15871 1.17439 0.81395 0.75818 0.37098 0.88913 0.86566 0.83763 -0.11744 -0.07327 -0.01727 1.17429 0.81416 0.71888 0.78445 0.81421 0.94711 0.90874 0.08473 0.30426 0.16075 1.17437 0.81403 0.75268 0.53729 0.90166 0.87335 0.85409 0.07912 0.21086 0.23820 1.17436 0.81403 0.75260 0.53426 0.91386 0.87328 0.84408 0.15661 0.19135 0.14483 1.17439 0.81412 0.75648 0.50407 0.91102 0.87155 0.83774 0.10840 0.14254 0.10488 1.17439 0.81412 0.75612 0.50940 0.90020 0.87232 0.84805 0.00313 0.15589 0.19897 1.17417 0.81424 0.71589 0.80193 0.92199 0.90702 0.88738 0.21513 0.18040 0.15574 1.17438 0.81415 0.75511 0.51953 0.91679 0.86095 0.84460 0.14235 0.06995 0.14909 1.17462 0.81401 0.81436 0.16510 0.79307 0.86267 0.80752 0.06478 0.11158 0.12115 0.51081 0.26496 0.50803 0.25818 0.50112 0.17869 0.51086 0.21349 0.52021 0.23916 0.51912 0.23554 0.51979 0.25196 0.51959 0.25147 0.49744 0.20200 0.50100 0.21987 0.51970 0.24827 0.47109 0.15375 0.4900 0.4806 -0.6801 0.9663 -74.3143 -78.4370 -87.4920 -2.9328 -2.9166 2.8240 5.7668 1.6441 -7.4109 -2.9328 -2.9166 2.8240 -2.9251 -21.1811 -2.2679 11.9089 -9.4798 -40.1628 -9.3608 -9.6078 -8.5906 -5.5350 -4228.1179 -393.6336 -568.4496 -225.7321 -58.8314 -82.2284 -109.3930 -29.2872 -116.9782 -715.5310 -816.0280 -151.6440 55.6757 -31.6347 -21.3542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.562252 0.000000 3.459266 2.325346 0.000000 2.816105 5.686713 4.576830 0.000000 4.209648 6.792121 5.263671 1.524381 0.000000 1.904466 4.566737 3.367406 1.545628 2.525376 0.000000 5.086282 7.951487 6.408635 2.560996 1.418253 3.446114 0.000000 5.001128 6.937658 5.170213 2.555718 1.419267 3.286303 2.439483 0.000000 6.407672 9.055110 7.300683 3.862781 2.462645 4.656185 1.413863 2.821391 0.000000 6.339116 8.176530 6.238898 3.858215 2.462370 4.538043 2.821219 1.412553 2.444208 0.000000 1.900659 2.405142 2.467868 4.279552 5.404800 2.894156 6.289019 5.935505 7.459215 7.162227 0.000000 6.948490 9.158611 7.230112 4.373724 2.849659 5.107508 2.450332 2.450057 1.413954 1.414620 7.847188 0.000000 2.798805 1.400151 1.253720 4.671713 5.654891 3.392945 6.751700 5.830938 7.808487 7.025139 1.509725 7.931968 0.000000 2.951310 6.242503 5.408297 1.106356 2.169279 2.180398 2.679106 3.437944 4.080282 4.614104 4.643467 4.874015 5.302406 0.000000 2.965062 5.434831 4.526968 1.106230 2.175022 2.169760 3.393399 2.747519 4.584149 4.126817 4.472090 4.880576 4.615348 1.781905 0.000000 2.471855 4.137762 2.516175 2.200662 2.816120 1.102778 3.921554 3.082926 4.930776 4.291848 2.881213 5.086767 2.890866 3.104904 2.514711 0.000000 2.481462 5.174596 3.883585 2.199969 2.786521 1.103518 3.286108 3.688206 4.424308 4.730498 3.151002 5.040717 3.905975 2.548727 3.097996 1.801783 0.000000 4.965318 8.136599 6.803177 2.763759 2.178142 3.581214 1.097392 3.434900 2.178158 3.918594 6.273829 3.442778 6.964319 2.449723 3.699430 4.306103 3.261662 0.000000 4.808428 6.270514 4.554213 2.755320 2.179464 3.302146 3.434965 1.097318 3.918699 2.176473 5.626240 3.442237 5.278557 3.777393 2.574823 2.842038 3.952440 4.342959 0.000000 7.179702 9.971178 8.241267 4.737673 3.452209 5.493754 2.178013 3.917382 1.096008 3.438997 8.236556 2.179697 8.702496 4.772594 5.523194 5.861017 5.116061 2.504703 5.014689 0.000000 7.070839 8.514752 6.507624 4.731390 3.452066 5.315071 3.917144 2.176781 3.438673 1.095939 7.753535 2.179992 7.420736 5.571022 4.840051 4.885818 5.581888 5.014517 2.502639 4.346778 0.000000 2.443850 2.470771 3.330357 5.131356 6.358826 3.839684 7.191854 6.967124 8.412552 8.219969 1.098634 8.875224 2.169657 5.337797 5.277935 3.948470 4.045374 7.067240 6.653408 9.147131 8.830246 0.000000 2.476808 3.265610 2.720331 4.406571 5.318693 2.889297 6.035407 5.876933 7.112528 6.977572 1.100470 7.535075 2.154190 4.774879 4.833219 2.877550 2.768033 6.003167 5.714921 7.816995 7.597381 1.810000 0.000000 8.022674 10.135713 8.127746 5.469487 3.945440 6.164072 3.444272 3.443773 2.181647 2.182258 8.852279 1.095783 8.896691 5.950062 5.956571 6.091597 6.043782 4.348545 4.347605 2.513762 2.514030 9.891931 8.489654 0.000000 4.319067 0.995924 2.401546 6.121718 7.116760 5.093890 8.355479 7.069189 9.381010 8.252863 3.270563 9.339040 1.967829 6.788599 5.761613 4.496371 5.774338 8.652644 6.287697 10.346879 8.466371 3.453983 4.042987 10.277003 0.000000 1.5547250 0.2693718 0.2425331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5066 LenP2D= 16620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.14D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.710209526952 -935.716829553387 -0.006620026435 -935.897402808173 -0.180573254786 -935.833505299683 0.063897508490 -935.982618420941 -0.149113121257 -935.989627643646 -0.007009222705 -935.989867029438 -0.000239385792 -935.989921399014 -0.000054369576 -935.989925751282 -0.000004352268 -935.990039356942 -0.000113605660 -935.990039677951 -0.000000321009 -935.990039610568 0.000000067384 -935.990039722108 -0.000000111540 -935.990039733713 -0.000000011606 -935.990039734086 -0.000000000373 -935.990039734207 -0.000000000121 -935.990039734191 0.000000000016 -935.990039734 17 9.330072004824e+02 -3.858309355912e+03 1.160785562738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92791092e-01 1.89094774e-01 -2.67575401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002128582 0.000283965 0.038340433 0.029176613 -0.005882894 0.008937544 -0.053344887 -0.023397384 -0.041210191 -0.006056039 -0.007045917 0.010249813 0.006607347 -0.000621819 0.008811533 -0.009550126 -0.000000594 -0.020148365 -0.000404515 0.003229206 0.001890366 0.003040373 -0.002995778 -0.001878988 -0.007802116 0.008006710 0.001746734 -0.001469984 -0.007542917 -0.007970246 0.019034652 0.022243565 -0.008565313 -0.008738283 -0.000457010 -0.004850790 0.044283410 0.016500784 0.017717683 0.000788929 0.001325193 -0.003452109 0.002240290 0.003482273 -0.003380477 -0.000119868 0.001212462 0.006899830 -0.000860197 0.000615759 0.002316006 0.001699678 0.003499288 0.004596169 0.003924664 -0.003653413 -0.000292506 -0.003810773 0.003262953 0.000940477 -0.001084051 -0.003469397 -0.003303154 -0.007677730 -0.005997386 -0.005147019 -0.002737434 -0.003840151 0.000660214 -0.004925159 -0.000233156 -0.002545011 -0.004343376 0.001475656 -0.000362634 0.053344887 0.012969729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.004464234201 -936.004514849097 -0.000050614896 -936.004514599327 0.000000249770 -936.004515221348 -0.000000622021 -936.004515238169 -0.000000016821 -936.004515245590 -0.000000007421 -936.004515246396 -0.000000000806 -936.004515246481 -0.000000000085 -936.004515246469 0.000000000013 -936.004515246 9 9.322394921912e+02 -3.821181968172e+03 1.142654769722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -88.088619 -18.818949 -18.774818 -10.048512 -9.947929 -9.927378 -9.917820 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6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74108 1.22731 0.97824 1.00818 1.07944 0.87375 1.78859 1.81173 1.79383 0.21265 0.20918 0.21247 0.57046 0.86584 0.62979 0.34260 0.93530 0.54388 1.13239 0.85936 0.95785 0.88200 1.12722 1.09105 1.22164 0.36261 0.31339 0.45621 1.13255 0.85916 0.97723 0.85331 1.13790 1.19306 1.04209 0.36114 0.39930 0.28804 1.17425 0.81419 0.72021 0.69802 0.85679 0.92593 0.89598 0.07325 0.20143 0.16257 1.17443 0.81399 0.75702 0.39244 0.87677 0.86087 0.83388 -0.10409 -0.07845 -0.01231 1.17438 0.81416 0.72002 0.78745 0.78734 0.94350 0.89309 0.09842 0.28634 0.16639 1.17440 0.81406 0.75223 0.55278 0.89035 0.86622 0.85219 0.07833 0.20394 0.23322 1.17440 0.81406 0.75226 0.55103 0.90214 0.87003 0.83842 0.15595 0.19135 0.13979 1.17442 0.81415 0.75619 0.51721 0.89907 0.86764 0.83507 0.11123 0.14479 0.10220 1.17442 0.81415 0.75603 0.52080 0.88713 0.86862 0.84645 0.01490 0.15014 0.19441 1.17427 0.81423 0.71792 0.80626 0.91712 0.89323 0.85977 0.22796 0.17151 0.14478 1.17442 0.81418 0.75517 0.53318 0.90588 0.85468 0.84162 0.14311 0.06951 0.14940 1.17472 0.81404 0.81512 0.19898 0.76650 0.84248 0.80489 0.07313 0.11959 0.11031 0.51225 0.26601 0.51030 0.25932 0.50704 0.18561 0.51116 0.21870 0.51609 0.25119 0.51562 0.24793 0.51612 0.25881 0.51604 0.25814 0.50469 0.20734 0.50423 0.21624 0.51588 0.25567 0.47286 0.14852 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.175697 -0.403722 -0.243795 -0.522629 0.485450 -0.671093 -0.417720 -0.389439 -0.221986 -0.227044 -0.727056 -0.241143 0.280245 0.221738 0.230380 0.307354 0.270142 0.232717 0.236448 0.225065 0.225814 0.287967 0.279533 0.228456 0.378620 0.00000 1.48253117e-02 1.48073197e-01 -1.37423878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0377 0.3764 -0.3493 0.5149 -75.1789 -77.9324 -89.2907 -3.2396 -2.0442 3.0562 5.6218 2.8683 -8.4900 -3.2396 -2.0442 3.0562 -12.6670 -23.3297 3.4400 11.1108 -6.8547 -42.5840 -18.9388 -9.1230 -9.4293 -6.3373 -4375.1304 -398.3651 -640.1417 -224.9207 -52.6719 -91.3841 -105.1519 -9.0984 -115.8073 -734.6405 -872.3392 -163.5407 53.4725 -33.0468 -18.5622 0 -936.0045152 9.342E-9 1.248E-5 4.1796375,2.1324983,-6.3121358,-2.4085418,-1.5198347,2.2722011 C01 [X(C10H12O2S1)] 0.0148253 0.1480732 -0.1374239 @ 0.000006822 -0.000006552 0.000027735 -0.000029944 0.000007145 -0.000006247 0.000004055 -0.000002330 0.000017097 0.000036520 0.000015686 -0.000016432 -0.000019340 0.000006737 -0.000010176 -0.000055705 -0.000009422 -0.000001032 0.000002229 -0.000005594 0.000004503 0.000007715 -0.000003243 -0.000003253 -0.000004876 -0.000004195 -0.000011563 0.000005422 -0.000004886 0.000001242 0.000021662 0.000003656 -0.000034664 -0.000000771 -0.000003414 -0.000001429 0.000016862 -0.000004227 0.000009349 -0.000005562 0.000002939 -0.000000829 -0.000003963 0.000002682 0.000011210 0.000005856 -0.000003318 0.000004817 0.000001801 0.000000931 -0.000000352 -0.000003610 0.000001595 -0.000008379 0.000001714 -0.000002054 0.000003113 -0.000001996 -0.000003188 -0.000008431 0.000003427 -0.000007923 0.000001135 -0.000006206 0.000012711 0.000003204 0.000004883 0.000013290 0.000006546 0.000002242 -0.000008624 -0.000004684 0.000010765 0.000001600 0.000017518 184.17079999999993 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292540 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25324.inp" -scrdir="/scratch/" chk=000292540-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 000292540 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000035 0.081001 0.034536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.262222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.2831676670 162 372 162 52 52 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 25 25 25 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 0 184.17079999999993 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.562252 0.000000 3.459267 2.325346 0.000000 2.816105 5.686712 4.576830 0.000000 4.209647 6.792120 5.263672 1.524382 0.000000 1.904466 4.566737 3.367407 1.545629 2.525377 0.000000 5.086281 7.951487 6.408635 2.560996 1.418253 3.446114 0.000000 5.001128 6.937658 5.170215 2.555718 1.419267 3.286304 2.439483 0.000000 6.407672 9.055110 7.300683 3.862782 2.462646 4.656185 1.413864 2.821391 0.000000 6.339116 8.176530 6.238899 3.858215 2.462370 4.538043 2.821219 1.412553 2.444208 0.000000 1.900660 2.405142 2.467869 4.279552 5.404800 2.894155 6.289020 5.935506 7.459216 7.162227 0.000000 6.948490 9.158611 7.230112 4.373724 2.849658 5.107508 2.450332 2.450057 1.413954 1.414620 7.847188 0.000000 2.798806 1.400151 1.253720 4.671714 5.654891 3.392945 6.751701 5.830939 7.808488 7.025139 1.509726 7.931968 0.000000 2.951310 6.242502 5.408297 1.106356 2.169279 2.180398 2.679105 3.437944 4.080282 4.614104 4.643466 4.874014 5.302406 0.000000 2.965062 5.434831 4.526969 1.106230 2.175022 2.169761 3.393398 2.747518 4.584149 4.126817 4.472090 4.880576 4.615349 1.781905 0.000000 2.471855 4.137761 2.516175 2.200663 2.816120 1.102778 3.921554 3.082926 4.930776 4.291848 2.881213 5.086767 2.890867 3.104904 2.514712 0.000000 2.481461 5.174596 3.883586 2.199969 2.786522 1.103518 3.286108 3.688207 4.424308 4.730498 3.151002 5.040717 3.905975 2.548727 3.097997 1.801783 0.000000 4.965317 8.136598 6.803177 2.763759 2.178142 3.581214 1.097393 3.434900 2.178159 3.918594 6.273829 3.442778 6.964319 2.449722 3.699429 4.306103 3.261662 0.000000 4.808428 6.270514 4.554214 2.755320 2.179464 3.302146 3.434966 1.097319 3.918700 2.176473 5.626241 3.442237 5.278557 3.777393 2.574823 2.842038 3.952440 4.342960 0.000000 7.179702 9.971178 8.241268 4.737673 3.452208 5.493754 2.178013 3.917382 1.096007 3.438996 8.236556 2.179696 8.702497 4.772594 5.523193 5.861017 5.116061 2.504703 5.014690 0.000000 7.070839 8.514752 6.507625 4.731391 3.452067 5.315072 3.917145 2.176782 3.438674 1.095939 7.753536 2.179992 7.420737 5.571023 4.840051 4.885818 5.581889 5.014517 2.502640 4.346778 0.000000 2.443850 2.470771 3.330357 5.131356 6.358825 3.839683 7.191854 6.967124 8.412552 8.219969 1.098633 8.875224 2.169657 5.337797 5.277935 3.948470 4.045374 7.067240 6.653407 9.147131 8.830246 0.000000 2.476808 3.265610 2.720331 4.406572 5.318693 2.889297 6.035408 5.876933 7.112528 6.977573 1.100470 7.535075 2.154191 4.774879 4.833220 2.877550 2.768033 6.003167 5.714921 7.816995 7.597382 1.810001 0.000000 8.022674 10.135712 8.127746 5.469487 3.945439 6.164072 3.444271 3.443773 2.181647 2.182257 8.852279 1.095783 8.896691 5.950062 5.956570 6.091597 6.043782 4.348545 4.347605 2.513763 2.514029 9.891930 8.489654 0.000000 4.319068 0.995924 2.401545 6.121719 7.116760 5.093890 8.355479 7.069190 9.381011 8.252863 3.270564 9.339040 1.967828 6.788599 5.761614 4.496371 5.774339 8.652644 6.287696 10.346879 8.466372 3.453983 4.042987 10.277003 0.000000 C10H12O2S 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 0 184.17079999999993 AuxInfo=1/0/N:12,9,10,7,8,4,6,11,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s1;s9s10;s2s3s11;s4;s4;s6;s6;s7;s8;s9;s10;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5547246 0.2693718 0.2425331 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= 5671 NPrTT= 28274 LenC2= 5066 LenP2D= 16620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.14D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.726383054099 -935.688152023676 0.038231030423 -935.879109351653 -0.190957327977 -935.821849585300 0.057259766353 -935.983096772976 -0.161247187676 -936.003970919871 -0.020874146895 -936.004241062333 -0.000270142462 -936.004387383391 -0.000146321058 -936.004395721145 -0.000008337754 -936.004519177773 -0.000123456628 -936.004518939929 0.000000237844 -936.004519316753 -0.000000376824 -936.004519374725 -0.000000057972 -936.004519410300 -0.000000035575 -936.004519411930 -0.000000001630 -936.004519412048 -0.000000000118 -936.004519412063 -0.000000000015 -936.004519412 17 9.322393546515e+02 -3.821181450394e+03 1.142654408664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 2.63D+02 7.86D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 7.72D+01 2.17D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 3.22D-01 6.77D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 8.56D-05 9.20D-04. 50 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 1.38D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 1.87D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 5.71D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.865 -6.697 126.781 -16.411 -5.378 83.640 286.536 -23.248 255.549 -46.344 -7.067 147.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.200S Mon Apr 9 23:54:44 2018 -88.08863 -18.81895 -18.77482 -10.04852 -9.94793 -9.92738 -9.91782 -9.91008 -9.90738 -9.90697 -9.90621 -9.90595 -9.90499 -7.68899 -5.71278 -5.70786 -5.69745 -1.02437 -0.94404 -0.78015 -0.74880 -0.71602 -0.67420 -0.66992 -0.61857 -0.56688 -0.54672 -0.54037 -0.52129 -0.46071 -0.45715 -0.43048 -0.42091 -0.41688 -0.40524 -0.39220 -0.38531 -0.37584 -0.37260 -0.35796 -0.34579 -0.33662 -0.32071 -0.31405 -0.29910 -0.29553 -0.28535 -0.27967 -0.24424 -0.22645 -0.21987 -0.19821 -0.07387 -0.04002 -0.03854 0.00508 0.02380 0.03722 0.09136 0.09404 0.09627 0.10479 0.12266 0.13048 0.13449 0.13804 0.14184 0.14929 0.15881 0.16697 0.17155 0.18550 0.19512 0.19969 0.22634 0.23460 0.23937 0.25796 0.26118 0.26574 0.27620 0.28385 0.30012 0.30361 0.31717 0.32728 0.34028 0.34968 0.35353 0.36644 0.36928 0.37115 0.37552 0.39754 0.40309 0.41009 0.41632 0.42531 0.43709 0.45248 0.46017 0.48424 0.49460 0.49820 0.51532 0.53471 0.57733 0.59769 0.60487 0.61128 0.61891 0.62958 0.64232 0.66249 0.68870 0.71260 0.73368 0.75413 0.76066 0.78626 0.80853 0.81692 0.88115 0.89838 0.91402 0.92280 0.92871 0.94819 0.98100 1.00113 1.03296 1.05883 1.09298 1.10192 1.11324 1.15038 1.16209 1.17057 1.21144 1.23340 1.32141 1.36833 1.48705 1.56412 1.63483 5.14208 5.14690 5.25435 7.39188 22.31382 22.35010 22.51484 22.55261 22.56342 22.58844 22.64322 22.66350 22.67307 22.77540 41.43550 41.50689 191.62841 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.175719 -0.403710 -0.243780 -0.522604 0.485390 -0.671175 -0.417585 -0.389506 -0.222033 -0.227045 -0.726949 -0.241094 0.280128 0.221728 0.230370 0.307372 0.270163 0.232705 0.236478 0.225075 0.225802 0.287950 0.279535 0.228435 0.378630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.175719 -0.025080 -0.243780 -0.070506 0.485390 -0.093640 -0.184880 -0.153028 0.003042 -0.001243 -0.159463 -0.012659 0.280128 0.00000 1.72317467e-02 3.22216068e-02 1.99291014e-01 1.77864620e+02 -6.69697050e+00 1.26780965e+02 -1.64108830e+01 -5.37847094e+00 8.36401631e+01 -5.9800 -3.7044 -0.0030 -0.0013 -0.0009 3.6755 17.6528 28.3239 35.7255 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 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 15.9517 28.2804 35.6744 47.5409 76.5803 108.0495 147.0690 190.5138 232.1777 292.9625 338.1513 394.9931 403.5512 497.7539 513.4194 550.9483 578.0485 617.2854 653.7652 681.3820 707.0038 733.5220 762.0064 782.9944 818.0264 837.2435 854.2254 901.3974 920.9997 973.3775 977.3117 990.0454 995.1698 1024.8392 1032.6418 1059.0568 1075.6545 1130.5258 1171.1361 1172.5125 1187.8366 1213.4164 1228.4687 1253.4420 1270.2503 1317.1063 1320.8299 1330.8359 1383.2506 1425.4821 1440.8590 1459.8405 1479.9838 1484.6025 1593.9461 1613.7502 1648.5406 2995.2314 3017.6931 3050.5683 3061.0556 3099.5821 3116.0911 3117.4461 3132.4656 3144.5524 3149.0814 3162.7258 3513.8182 4.4800 5.9238 3.4810 7.9392 4.2871 2.8750 5.0901 7.6438 7.0079 3.8117 2.5512 2.3520 2.8111 3.2110 4.0296 5.6117 2.5303 6.3742 1.7811 4.8946 1.6448 6.2145 2.1811 1.1534 3.2920 4.7769 1.2472 2.0259 1.4684 1.4774 1.4007 6.1246 1.3222 2.5539 2.9600 1.9233 1.4796 1.1175 1.2081 1.0527 1.1176 2.5030 1.1924 1.2323 1.2129 1.9836 1.4695 1.2744 7.7785 1.1241 2.1672 1.0841 1.2999 1.7431 6.0479 6.1468 8.3625 1.0593 1.0565 1.1028 1.0583 1.1094 1.0866 1.0875 1.0910 1.0959 1.1077 1.1015 1.0640 0.0007 0.0028 0.0026 0.0106 0.0148 0.0198 0.0649 0.1635 0.2226 0.1928 0.1719 0.2162 0.2697 0.4687 0.6258 1.0036 0.4981 1.4310 0.4485 1.3389 0.4844 1.9701 0.7462 0.4166 1.2979 1.9729 0.5362 0.9698 0.7338 0.8247 0.7883 3.5370 0.7715 1.5804 1.8597 1.2710 1.0087 0.8415 0.9762 0.8527 0.9290 2.1713 1.0603 1.1407 1.1530 2.0275 1.5105 1.3299 8.7690 1.3457 2.6509 1.3613 1.6776 2.2635 9.0532 9.4312 13.3902 5.5990 5.6686 6.0467 5.8426 6.2797 6.2165 6.2268 6.3072 6.3847 6.4723 6.4918 7.7398 0.0989 0.1732 0.1231 1.8683 1.5843 3.3712 1.1080 1.5822 0.9479 3.7390 1.2808 5.4772 0.0146 20.6855 37.3604 3.1442 49.7723 0.1631 127.7169 10.1662 71.7871 6.0803 35.0774 2.8772 3.4624 23.2807 0.0127 4.5616 2.2680 0.5634 0.1652 0.1761 0.2073 18.8647 14.4944 254.9807 8.0471 7.3805 43.1520 0.0459 0.2280 0.0467 6.8100 4.2325 1.9133 40.1269 37.2781 3.5258 0.0042 23.3980 7.4614 4.6031 15.7849 10.4352 1.4594 6.9558 193.9559 16.1410 20.0203 8.9097 10.3335 9.5854 7.9548 5.8942 10.8824 42.7483 0.5605 24.1050 30.0955 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.06 0.10 -0.09 0.04 -0.12 -0.09 0.01 -0.10 0.03 -0.01 0.04 0.03 0.00 0.02 0.00 -0.08 0.08 -0.07 -0.04 -0.18 0.13 0.05 0.19 -0.07 -0.03 -0.20 0.13 0.07 0.17 0.02 0.05 0.01 0.03 0.02 -0.03 -0.06 0.03 -0.07 0.01 -0.01 -0.01 0.07 0.02 0.06 0.01 -0.08 0.14 -0.03 -0.12 0.06 -0.15 -0.08 -0.31 0.21 0.09 0.34 -0.15 -0.06 -0.35 0.21 0.11 0.30 0.04 0.09 0.01 0.05 0.09 0.02 0.03 0.03 -0.04 -0.14 0.03 -0.18 -0.04 0.06 0.06 0.21 -0.19 0.05 0.21 0.06 -0.20 -0.01 0.12 -0.01 -0.04 0.04 0.00 -0.02 0.14 -0.01 -0.03 -0.06 -0.09 -0.09 0.05 0.10 -0.07 -0.14 -0.09 -0.13 -0.03 0.11 -0.03 0.04 0.06 -0.12 -0.13 0.01 0.14 -0.02 -0.04 0.04 0.12 -0.03 -0.03 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