Gaussian 09 GINC-KIMIK2033 CBGUSER 000069119 EM64L-G09RevD.01 3-Jun-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 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1768.inp" -scrdir="/scratch/" chk=000069119.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 000069119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 16 16 16 17 17 17 14 16 15 17 14 15 7 7 11 9 10 14 12 15 11 18 13 13 19 20 21 22 23 24 25 26 1.3671 1.4316 1.3671 1.4316 1.2366 1.2366 1.2547 1.2547 1.4202 1.3948 1.395 1.4573 1.3949 1.4573 1.3947 1.0879 1.3948 1.3949 1.0869 1.0871 1.094 1.0931 1.094 1.093 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 5 5 6 9 9 10 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 3 2 2 4 1 1 1 21 21 22 2 2 2 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 6 11 11 10 14 14 12 15 15 11 18 18 10 13 13 13 19 19 12 20 20 3 8 8 4 9 9 21 22 23 22 23 23 24 25 26 25 26 26 116.7518 116.7546 122.0451 118.9739 118.981 119.9985 121.2475 118.7539 120.0046 121.3119 118.6835 119.9964 118.6564 121.3472 120.0257 119.9692 120.0051 119.9924 121.8801 118.1214 120.003 122.015 117.9816 124.2125 111.4657 124.3218 124.2089 111.4634 124.3277 110.1707 108.156 110.1271 108.8181 110.6963 108.8118 108.1537 110.151 110.1538 108.8163 108.8156 110.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 8 8 18 18 7 7 10 10 9 9 19 19 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 16 16 16 15 15 17 17 17 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 3 8 21 22 23 4 9 24 25 26 10 13 10 13 12 15 12 15 11 18 11 18 1 3 1 3 13 19 13 19 2 4 2 4 7 13 7 13 12 20 12 20 11 20 11 20 -0.0017 -179.9414 -61.125 -179.9484 61.261 0.0038 -179.9462 -179.9105 61.281 -61.1013 -179.9539 0.0019 0.0257 179.9815 -0.0043 179.9512 -179.887 0.0685 -0.0009 -179.9855 179.8847 -0.0999 89.8303 -90.1093 -90.0538 90.0066 0.0096 -179.0738 -179.9471 0.9696 -150.0067 30.0434 29.9494 -150.0005 179.9567 0.0009 -0.0591 179.9851 -179.9515 -0.1667 0.0043 179.7891 -0.0096 -179.8029 179.1079 -0.6855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6483 LenP2D= 21601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00627 0.00872 0.01281 0.01419 0.01929 0.01954 0.01967 0.02088 0.02134 0.02150 0.02157 0.02159 0.02172 0.02243 0.03074 0.05238 0.05723 0.09647 0.10244 0.10369 0.10708 0.10788 0.13883 0.15212 0.15987 0.16008 0.16011 0.16024 0.16055 0.16124 0.16146 0.21860 0.22525 0.24187 0.24397 0.24887 0.24932 0.24980 0.25000 0.25008 0.25046 0.25183 0.25494 0.26702 0.32895 0.34086 0.34349 0.34353 0.34362 0.34419 0.34464 0.34897 0.35078 0.35158 0.35316 0.37644 0.39179 0.40779 0.42049 0.42471 0.43922 0.46472 0.46616 0.47446 0.50320 0.50884 0.51768 0.78093 0.81520 0.88117 0.88392 RFO step: Lambda=-3.83884974D-08. 1 2 3 0.00139077 0.00000160 0.00000000 0.00000138 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.62309 2.80380 2.63440 2.80469 2.36407 2.36702 2.43815 2.43590 2.81347 2.69333 2.66638 2.84428 2.68062 2.83577 2.66060 2.06574 2.66500 2.65763 2.06460 2.06488 2.08338 2.07582 2.08384 2.07568 2.08399 2.08347 2.01883 2.01405 2.17101 2.05394 2.05824 2.09028 2.15415 2.03869 2.08836 2.10674 2.08356 2.07860 2.10816 2.09639 2.07420 2.07564 2.13334 2.11033 2.07114 2.10164 2.06451 2.08894 2.12966 2.17155 1.93468 2.17397 2.15116 1.94091 2.19021 1.92656 1.83007 1.90348 1.94531 1.91584 1.94077 1.82785 1.92253 1.91931 1.94423 1.94148 1.90738 0.15604 -3.06543 -0.88692 -2.98399 1.21924 -0.00239 -3.10033 3.13602 1.04361 -1.05965 -3.13238 0.01354 0.01009 -3.12718 0.04660 -2.99230 -3.08198 0.16232 -0.03920 3.10996 3.09022 -0.04381 0.88688 -2.33472 -2.24205 0.81953 -0.02040 3.13460 3.01987 -0.10832 -2.74699 0.43943 0.49702 -2.59974 -3.13140 0.00572 0.00268 3.13980 -3.12578 0.00282 0.02029 -3.13429 -0.01263 -3.14092 3.11532 -0.01297 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 0.00000 0.00009 0.00002 0.00001 -0.00009 -0.00008 0.00002 -0.00004 0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00013 0.00014 0.00000 -0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00006 0.00003 0.00004 -0.00007 -0.00001 -0.00007 0.00009 0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00015 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00011 -0.00024 -0.00012 -0.00044 -0.00038 -0.00034 0.00009 0.00001 0.00031 0.00039 0.00030 0.00016 0.00012 0.00016 0.00011 -0.00026 -0.00060 -0.00033 -0.00067 0.00022 0.00005 0.00029 0.00011 0.00197 0.00209 0.00190 0.00202 0.00014 0.00002 0.00048 0.00036 -0.00085 -0.00093 -0.00119 -0.00127 -0.00011 -0.00007 0.00006 0.00011 -0.00001 0.00014 -0.00005 0.00010 0.00001 -0.00014 0.00013 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00000 0.00007 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00006 0.00003 0.00004 -0.00007 0.00007 -0.00005 -0.00003 0.00001 0.00002 -0.00005 0.00007 -0.00006 0.00001 -0.00004 0.00000 0.00005 -0.00003 0.00005 -0.00003 -0.00010 -0.00008 0.00163 0.00153 0.00154 -0.00013 -0.00011 0.00150 0.00156 0.00156 0.00035 0.00037 0.00031 0.00033 -0.00002 -0.00020 -0.00013 -0.00030 0.00004 0.00011 0.00013 0.00021 0.00010 0.00012 0.00000 0.00002 -0.00004 0.00000 0.00014 0.00018 -0.00018 -0.00016 -0.00036 -0.00033 0.00003 0.00001 -0.00004 -0.00006 -0.00010 -0.00011 -0.00007 -0.00008 0.00009 0.00010 0.00004 0.00005 -0.00008 0.00013 -0.00004 0.00010 0.00004 0.00004 -0.00007 -0.00006 0.00005 -0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00009 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00010 0.00012 -0.00001 0.00004 0.00002 0.00006 -0.00009 0.00003 0.00002 0.00004 -0.00006 0.00001 0.00007 -0.00008 0.00003 0.00010 -0.00012 0.00002 -0.00003 0.00002 0.00007 -0.00003 -0.00004 -0.00004 0.00000 -0.00011 0.00004 0.00009 0.00001 -0.00007 -0.00006 0.00003 -0.00005 0.00006 0.00008 -0.00034 -0.00020 0.00118 0.00116 0.00120 -0.00004 -0.00009 0.00182 0.00195 0.00186 0.00051 0.00049 0.00046 0.00045 -0.00029 -0.00080 -0.00046 -0.00097 0.00026 0.00016 0.00042 0.00032 0.00207 0.00221 0.00190 0.00204 0.00010 0.00003 0.00061 0.00054 -0.00103 -0.00109 -0.00154 -0.00160 -0.00008 -0.00006 0.00002 0.00004 -0.00010 0.00004 -0.00012 0.00002 0.00010 -0.00005 0.00018 0.00003 2.62300 2.80393 2.63436 2.80479 2.36411 2.36706 2.43808 2.43584 2.81352 2.69332 2.66639 2.84432 2.68063 2.83575 2.66059 2.06575 2.66500 2.65764 2.06461 2.06489 2.08336 2.07584 2.08383 2.07569 2.08399 2.08346 2.01891 2.01404 2.17106 2.05390 2.05822 2.09026 2.15405 2.03881 2.08835 2.10678 2.08358 2.07866 2.10808 2.09642 2.07422 2.07568 2.13328 2.11033 2.07122 2.10156 2.06454 2.08903 2.12954 2.17157 1.93465 2.17399 2.15123 1.94088 2.19017 1.92652 1.83007 1.90337 1.94535 1.91593 1.94078 1.82777 1.92248 1.91934 1.94418 1.94154 1.90747 0.15571 -3.06563 -0.88574 -2.98283 1.22044 -0.00243 -3.10042 3.13784 1.04556 -1.05779 -3.13186 0.01403 0.01055 -3.12674 0.04631 -2.99310 -3.08243 0.16134 -0.03893 3.11012 3.09064 -0.04349 0.88895 -2.33252 -2.24014 0.82157 -0.02030 3.13463 3.02048 -0.10778 -2.74802 0.43834 0.49548 -2.60134 -3.13148 0.00566 0.00270 3.13984 -3.12589 0.00286 0.02016 -3.13427 -0.01253 -3.14097 3.11549 -0.01294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000011 0.005556 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 16 16 16 17 17 17 14 16 15 17 14 15 7 7 11 9 10 14 12 15 11 18 13 13 19 20 21 22 23 24 25 26 1.3881 1.4837 1.3941 1.4842 1.251 1.2526 1.2902 1.289 1.4888 1.4252 1.411 1.5051 1.4185 1.5006 1.4079 1.0931 1.4103 1.4064 1.0925 1.0927 1.1025 1.0985 1.1027 1.0984 1.1028 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 5 5 6 9 9 10 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 3 2 2 4 1 1 1 21 21 22 2 2 2 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 6 11 11 10 14 14 12 15 15 11 18 18 10 13 13 13 19 19 12 20 20 3 8 8 4 9 9 21 22 23 22 23 23 24 25 26 25 26 26 115.6702 115.3967 124.3895 117.6819 117.9286 119.7641 123.4237 116.8083 119.6543 120.7072 119.3793 119.0952 120.7889 120.1145 118.8426 118.9257 122.2312 120.9128 118.6678 120.4149 118.2877 119.6872 122.0207 124.4205 110.849 124.5592 123.2522 111.2057 125.4898 110.384 104.8553 109.0615 111.4582 109.7694 111.1977 104.728 110.1529 109.9686 111.3964 111.2384 109.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 17 17 15 15 15 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 8 8 18 18 7 7 10 10 9 9 19 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 16 16 16 15 15 17 17 17 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 3 8 21 22 23 4 9 24 25 26 10 13 10 13 12 15 12 15 11 18 11 18 1 3 1 3 13 19 13 19 2 4 2 4 7 13 7 13 12 20 12 20 11 20 11 8.9406 -175.6363 -50.8168 -170.9701 69.8573 -0.1368 -177.6358 179.6807 59.7943 -60.7137 -179.4719 0.7757 0.578 -179.1744 2.6698 -171.446 -176.5842 9.3 -2.2458 178.1874 177.0566 -2.5102 50.8146 -133.7699 -128.4598 46.9557 -1.1688 179.5995 173.0256 -6.2061 -157.3911 25.1776 28.4771 -148.9542 -179.4163 0.3275 0.1536 179.8973 -179.0941 0.1618 1.1623 -179.5818 -0.7238 -179.9614 178.4945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.11009999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85935 0.95058 0.86352 1.17112 1.12943 1.15009 0.35860 0.30580 0.30460 1.13229 0.85937 0.94675 0.87304 1.09703 1.13387 1.22550 0.26392 0.29802 0.41736 1.13254 0.85911 0.97989 0.85985 1.09735 1.15724 1.12040 0.36200 0.35841 0.26505 1.13251 0.85914 0.97560 0.86439 1.20506 1.14143 1.03809 0.32243 0.34324 0.33192 1.13268 0.85887 0.98658 0.92131 1.19360 1.08767 1.03684 0.34028 0.27596 0.35777 1.13268 0.85887 0.98687 0.92030 1.32845 0.95076 1.03874 0.41463 0.19977 0.35832 1.15951 0.83050 0.89762 0.58374 1.02639 0.96444 0.98295 0.16868 0.05500 0.30438 1.17424 0.81370 0.76156 0.37967 0.93680 0.92425 0.79035 -0.12968 -0.18644 0.19476 1.17428 0.81371 0.76062 0.45302 0.91692 0.93847 0.78891 -0.02610 -0.14078 0.20957 1.17432 0.81391 0.75415 0.58430 0.92298 0.96772 0.74853 0.13628 0.22509 0.20324 1.17429 0.81393 0.77254 0.28820 0.80863 0.96825 0.84590 -0.06125 -0.24915 0.21071 1.17435 0.81394 0.75544 0.55405 0.92583 0.96188 0.74161 0.00788 0.15003 0.21531 1.17435 0.81399 0.75541 0.56387 0.95097 0.93997 0.74095 0.12823 0.11256 0.20761 1.17448 0.81374 0.80069 0.27225 0.81693 0.85896 0.82216 0.14796 0.13373 0.06652 1.17448 0.81374 0.80150 0.22978 0.93255 0.79382 0.77494 0.08581 0.10489 0.13124 1.17428 0.81436 0.75188 0.65883 0.87346 0.80382 0.99154 0.14058 0.10322 0.20223 1.17428 0.81434 0.75172 0.65921 0.71041 0.96623 0.99101 0.05565 0.19311 0.19894 0.50805 0.18562 0.51308 0.20756 0.50964 0.19384 0.51376 0.24277 0.51554 0.24597 0.51264 0.23447 0.51515 0.24306 0.51336 0.23999 0.51340 0.24182 -4.8162 2.3688 -2.5244 5.9312 -109.7640 -81.2226 -101.3846 -3.4188 9.6266 6.7591 -12.3069 16.2345 -3.9275 -3.4188 9.6266 6.7591 -146.7027 -0.9322 -0.9949 -40.6179 26.6689 -19.8430 15.2169 6.0669 -17.2965 -12.0003 -3964.8860 -1572.6605 -282.4560 -107.1381 88.5394 19.4007 44.1604 -5.7448 11.2891 -768.0172 -620.4982 -353.6388 14.6618 46.5686 -7.2455 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 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069392 0.000000 2.335582 5.407141 0.000000 2.849193 2.329656 3.679476 0.000000 6.989424 6.939419 6.574540 7.381034 0.000000 6.074419 7.325146 5.196756 7.108945 2.281435 0.000000 5.913174 6.451977 5.356456 6.562826 1.290214 1.289024 0.000000 2.383133 3.687660 2.442673 3.002567 4.809661 4.183887 3.787524 0.000000 2.983233 2.389289 3.629191 2.450162 5.024743 5.025462 4.292357 1.425249 0.000000 3.499525 4.831085 3.000862 4.371346 3.647307 2.773390 2.494243 1.410988 2.453338 0.000000 4.662989 4.998523 4.377168 5.104465 2.380337 2.382417 1.488824 2.430047 2.803569 1.407927 0.000000 4.309033 2.772557 4.839795 3.643672 4.177147 4.799823 3.779033 2.458479 1.418522 2.828132 2.417944 0.000000 5.014191 4.172073 5.158532 4.842782 2.771879 3.651118 2.497295 2.846467 2.457598 2.467590 1.410255 1.406358 0.000000 1.388078 4.321786 1.251010 2.910843 6.117732 5.066087 4.975812 1.505129 2.580696 2.484335 3.783735 3.863697 4.349262 0.000000 2.999307 1.394067 4.046080 1.252573 6.483530 6.492252 5.785586 2.543133 1.500624 3.828061 4.298002 2.520451 3.817883 3.027844 0.000000 1.483707 5.156998 2.761004 3.602645 8.360647 7.229543 7.225430 3.755616 4.389025 4.790329 6.050033 5.755487 6.479517 2.431555 4.130250 0.000000 4.847912 1.484178 6.281019 2.733203 8.402415 8.761518 7.914534 4.946429 3.758393 6.191872 6.452187 4.226205 5.630857 5.289322 2.433302 5.619357 0.000000 3.775439 5.812478 2.797961 5.078693 3.978434 2.436940 2.698532 2.182864 3.450683 1.093143 2.172927 3.921092 3.451009 2.680485 4.717620 4.850117 7.120401 0.000000 5.018066 2.414268 5.756322 3.889308 4.846616 5.775433 4.667558 3.440710 2.166289 3.920427 3.416784 1.092538 2.174216 4.741902 2.704194 6.416673 3.752346 5.013423 0.000000 6.077754 4.837720 6.228232 5.786804 2.428105 3.974129 2.694863 3.938763 3.458728 3.447189 2.170062 2.191215 1.092690 5.440662 4.707700 7.550755 6.254069 4.336963 2.538915 0.000000 2.134559 6.099411 2.582607 4.481752 8.440480 7.041118 7.233641 4.095249 5.004941 4.874251 6.220216 6.334534 6.866734 2.663736 4.984872 1.102478 6.661335 4.683677 7.111296 7.941941 0.000000 2.060034 5.313434 3.806878 4.103544 8.927721 7.902972 7.845112 4.441423 4.893077 5.489841 6.656541 6.192210 6.978791 3.304129 4.521200 1.098477 5.650177 5.613518 6.755784 8.010693 1.818836 0.000000 2.118027 5.127061 2.922507 3.238660 8.869856 7.799871 7.748973 4.108776 4.596242 5.258830 6.510251 6.010378 6.852986 2.780676 4.068710 1.102723 5.380121 5.376433 6.592270 7.930473 1.803846 1.816216 0.000000 5.732798 2.058683 7.264625 3.797889 8.737963 9.325938 8.386465 5.731309 4.446693 6.884881 6.971583 4.630777 5.993592 6.213775 3.311475 6.550502 1.098402 7.866029 3.946328 6.462987 7.599609 6.480063 6.386581 0.000000 5.280338 2.132314 6.376655 2.709766 8.710075 9.049077 8.217275 5.238239 4.093755 6.481349 6.763988 4.580806 5.966029 5.535104 2.721652 5.971339 1.102801 7.387357 4.116763 6.586740 6.980036 6.145074 5.552385 1.818372 0.000000 4.469243 2.129786 6.126349 2.721474 8.968180 9.103475 8.365094 5.101441 4.119879 6.434298 6.885062 4.841045 6.225796 5.155140 2.725375 5.008319 1.102527 7.268842 4.539255 6.947652 6.094350 4.898805 4.748792 1.816435 1.798572 0.000000 0.6770992 0.3045432 0.2202844 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6454 LenP2D= 21430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.945113625494 -890.948795832626 -0.003682207132 -888.384575579827 2.564220252799 -891.059343516059 -2.674767936232 -891.282915171129 -0.223571655070 -890.981982278566 0.300932892564 -891.307200153180 -0.325217874614 -891.277992434313 0.029207718867 -891.380406430988 -0.102413996675 -891.387131953547 -0.006725522559 -891.387621761807 -0.000489808260 -891.387660694022 -0.000038932214 -891.387668424467 -0.000007730445 -891.387707502612 -0.000039078145 -891.387659414071 0.000048088541 -891.387711703589 -0.000052289518 -891.387714451781 -0.000002748192 -891.387714487259 -0.000000035478 -891.387714613773 -0.000000126514 -891.387714634047 -0.000000020274 -891.387714635402 -0.000000001355 -891.387714635580 -0.000000000178 -891.387714635630 -0.000000000050 -891.387714635608 0.000000000023 -891.387714636 24 8.887671885124e+02 -4.486292023493e+03 1.507097187442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89485477e+00 9.31940972e-01 -9.93162346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011665091 0.014661567 -0.019354586 0.018169710 0.012874219 -0.010108856 -0.002713978 -0.014035723 0.016674446 -0.022485230 -0.013264805 0.009420637 0.025076727 0.043992955 -0.003622467 0.009419952 -0.050072443 0.001643520 0.006369162 -0.001631445 -0.000403142 0.013972464 0.005465822 -0.002998871 0.002658283 0.011426296 -0.003899578 0.000599069 -0.014278157 0.001017212 -0.028392025 0.004736957 0.001934606 0.012456993 0.008355751 -0.000068654 0.002676293 0.018379539 -0.000119945 -0.011601057 -0.008288203 0.007700812 -0.001154697 -0.000835887 -0.000460807 -0.015091632 -0.017786648 -0.002881796 -0.020568466 0.008208467 -0.000665863 0.005555771 -0.001859889 -0.000605415 -0.005451490 0.001386409 -0.001065070 0.007310248 -0.000759395 -0.000405374 -0.000077715 -0.005297892 0.005460824 0.002237277 0.002747903 -0.005919327 -0.004576548 -0.001059638 0.005835290 0.004422386 0.003781621 -0.003365976 -0.004976197 -0.001818207 0.005712815 -0.005500394 -0.005029175 0.000545567 0.050072443 0.012165218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.410730199989 -891.410803312215 -0.000073112225 -891.410803116588 0.000000195627 -891.410803642177 -0.000000525589 -891.410803921603 -0.000000279426 -891.410803971633 -0.000000050030 -891.410803974832 -0.000000003200 -891.410803975685 -0.000000000852 -891.410803975736 -0.000000000052 -891.410803975732 0.000000000004 -891.410803976 10 8.875507047283e+02 -4.445661950817e+03 1.487718194713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85927 0.95310 0.89238 1.09221 1.16327 1.15821 0.27787 0.37182 0.36052 1.13240 0.85928 0.95146 0.89626 1.06626 1.12280 1.22510 0.27456 0.31619 0.43326 1.13255 0.85912 0.97814 0.86581 1.16809 1.11361 1.08768 0.41325 0.28735 0.31620 1.13254 0.85912 0.97692 0.86718 1.19571 1.13904 1.03631 0.33154 0.35052 0.33935 1.13277 0.85881 0.99259 0.93019 1.21519 1.03192 1.03658 0.36375 0.26790 0.36724 1.13277 0.85880 0.99336 0.92968 1.32027 0.93182 1.03073 0.41886 0.21145 0.36242 1.15967 0.83047 0.89524 0.64536 1.00347 0.94372 0.96099 0.17706 0.05132 0.30858 1.17434 0.81378 0.75528 0.47075 0.92029 0.90336 0.78055 -0.11055 -0.17191 0.20180 1.17437 0.81377 0.75641 0.50173 0.89541 0.92482 0.77649 -0.04879 -0.16601 0.21145 1.17436 0.81391 0.75440 0.60262 0.91989 0.96146 0.73702 0.15779 0.19381 0.19840 1.17441 0.81394 0.77094 0.35750 0.77689 0.95764 0.83414 -0.06829 -0.24906 0.21688 1.17439 0.81397 0.75494 0.57233 0.91934 0.95171 0.73891 0.01207 0.14504 0.21808 1.17438 0.81402 0.75609 0.57112 0.94360 0.93249 0.73828 0.11684 0.11082 0.20868 1.17458 0.81380 0.80040 0.28339 0.79375 0.87892 0.78207 0.11842 0.11049 0.09488 1.17458 0.81380 0.80037 0.26659 0.91157 0.78180 0.76049 0.07825 0.09922 0.13494 1.17437 0.81432 0.75250 0.67773 0.83970 0.80538 0.98466 0.13646 0.11229 0.20388 1.17437 0.81432 0.75275 0.67456 0.68401 0.96091 0.98334 0.05882 0.19533 0.19909 0.50213 0.18027 0.50953 0.20887 0.50523 0.20003 0.50845 0.24206 0.51298 0.25370 0.50892 0.23616 0.51247 0.24856 0.50910 0.24330 0.50923 0.24315 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 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.261069 -0.277583 -0.221796 -0.228234 -0.196925 -0.190172 0.024136 0.262315 0.160354 -0.513667 0.415007 -0.300789 -0.366314 0.149304 0.178385 -0.501316 -0.497498 0.317604 0.281603 0.294737 0.249488 0.233325 0.254925 0.238968 0.247597 0.247616 0.00000 -2.21056180e+00 1.13705592e+00 -9.57071515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6187 2.8901 -2.4326 6.7705 -105.7014 -87.5461 -100.0331 -1.8031 4.7732 6.6956 -7.9412 10.2141 -2.2729 -1.8031 4.7732 6.6956 -185.8372 25.2384 7.0927 -47.4322 16.0270 -23.7394 4.3197 5.5117 -21.4990 -7.0131 -4218.6840 -1673.8812 -240.4292 -145.6375 -69.2312 -19.7885 79.7597 -113.0194 32.8446 -793.8976 -647.8849 -350.1738 19.9590 -4.6676 -11.1512 0 -891.410804 6.263E-9 2.003E-5 -5.9040684,7.5939258,-1.6898574,-1.3405914,3.548764,4.9780322 C01 [X(C10H9N1O6)] -2.2105618 1.1370559 -0.9570715 @ -0.000034890 -0.000022872 0.000037733 -0.000019453 0.000003032 0.000049622 -0.000002966 -0.000016985 0.000024356 -0.000015455 -0.000030039 0.000018920 0.000010503 0.000027395 0.000009657 0.000008457 -0.000022346 0.000007820 -0.000025900 0.000011336 -0.000002530 0.000017213 0.000002121 0.000013777 -0.000009981 0.000026397 0.000022677 0.000004244 0.000012197 -0.000010747 0.000013979 0.000006489 0.000009499 -0.000016560 -0.000016041 -0.000003554 0.000013889 -0.000009689 0.000002583 0.000015515 -0.000002508 -0.000039505 0.000002851 0.000036768 -0.000077133 0.000033401 0.000026524 -0.000037477 0.000049110 -0.000018649 -0.000028565 -0.000007155 -0.000006219 -0.000001787 -0.000001120 0.000008853 0.000000474 -0.000010904 0.000011609 0.000002302 0.000002128 -0.000006463 0.000012840 0.000002620 -0.000010590 -0.000007170 -0.000002831 -0.000004103 -0.000004490 -0.000006449 -0.000002941 -0.000006255 -0.000009854 0.000006060 -0.000000398 -0.000010390 -0.000009337 0.000007352 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000069119 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6986.inp" -scrdir="/scratch/" chk=000069119-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000028 0.042151 0.011259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.9822494093 188 444 188 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069391 0.000000 2.335582 5.407140 0.000000 2.849192 2.329656 3.679476 0.000000 6.989425 6.939418 6.574540 7.381034 0.000000 6.074420 7.325146 5.196756 7.108945 2.281436 0.000000 5.913174 6.451977 5.356455 6.562826 1.290214 1.289024 0.000000 2.383133 3.687660 2.442673 3.002566 4.809662 4.183888 3.787524 0.000000 2.983233 2.389289 3.629190 2.450162 5.024742 5.025462 4.292357 1.425248 0.000000 3.499525 4.831084 3.000862 4.371346 3.647307 2.773390 2.494244 1.410987 2.453337 0.000000 4.662989 4.998522 4.377168 5.104464 2.380337 2.382418 1.488825 2.430047 2.803568 1.407927 0.000000 4.309033 2.772557 4.839794 3.643671 4.177148 4.799824 3.779034 2.458479 1.418521 2.828131 2.417943 0.000000 5.014191 4.172073 5.158531 4.842782 2.771879 3.651118 2.497295 2.846468 2.457598 2.467590 1.410254 1.406359 0.000000 1.388078 4.321786 1.251009 2.910843 6.117732 5.066088 4.975812 1.505129 2.580697 2.484335 3.783735 3.863697 4.349263 0.000000 2.999306 1.394066 4.046080 1.252573 6.483530 6.492252 5.785586 2.543133 1.500624 3.828061 4.298002 2.520451 3.817883 3.027845 0.000000 1.483707 5.156998 2.761004 3.602645 8.360647 7.229544 7.225431 3.755616 4.389025 4.790329 6.050033 5.755487 6.479518 2.431555 4.130250 0.000000 4.847912 1.484179 6.281020 2.733203 8.402416 8.761519 7.914535 4.946429 3.758394 6.191872 6.452187 4.226205 5.630857 5.289323 2.433303 5.619357 0.000000 3.775439 5.812478 2.797960 5.078693 3.978435 2.436940 2.698533 2.182865 3.450683 1.093144 2.172927 3.921092 3.451009 2.680486 4.717620 4.850118 7.120402 0.000000 5.018066 2.414267 5.756322 3.889308 4.846616 5.775434 4.667559 3.440710 2.166289 3.920427 3.416783 1.092539 2.174217 4.741903 2.704193 6.416673 3.752346 5.013424 0.000000 6.077754 4.837720 6.228231 5.786804 2.428105 3.974129 2.694864 3.938763 3.458727 3.447189 2.170062 2.191216 1.092689 5.440662 4.707700 7.550755 6.254070 4.336963 2.538915 0.000000 2.134559 6.099410 2.582607 4.481753 8.440480 7.041118 7.233641 4.095249 5.004941 4.874250 6.220215 6.334533 6.866733 2.663736 4.984872 1.102478 6.661335 4.683676 7.111296 7.941941 0.000000 2.060034 5.313434 3.806878 4.103544 8.927721 7.902972 7.845112 4.441422 4.893078 5.489841 6.656540 6.192210 6.978791 3.304129 4.521200 1.098477 5.650178 5.613518 6.755784 8.010693 1.818836 0.000000 2.118027 5.127060 2.922508 3.238660 8.869857 7.799871 7.748974 4.108776 4.596243 5.258830 6.510251 6.010378 6.852986 2.780676 4.068711 1.102722 5.380121 5.376433 6.592270 7.930473 1.803847 1.816216 0.000000 5.732797 2.058683 7.264625 3.797889 8.737962 9.325938 8.386465 5.731308 4.446693 6.884880 6.971582 4.630776 5.993592 6.213774 3.311474 6.550501 1.098402 7.866029 3.946328 6.462987 7.599608 6.480063 6.386581 0.000000 5.280338 2.132314 6.376656 2.709766 8.710076 9.049077 8.217276 5.238239 4.093756 6.481349 6.763988 4.580806 5.966030 5.535105 2.721653 5.971340 1.102801 7.387358 4.116763 6.586740 6.980037 6.145074 5.552385 1.818373 0.000000 4.469242 2.129786 6.126349 2.721474 8.968180 9.103475 8.365094 5.101440 4.119879 6.434297 6.885061 4.841044 6.225797 5.155139 2.725374 5.008319 1.102527 7.268842 4.539255 6.947652 6.094350 4.898805 4.748791 1.816435 1.798572 0.000000 C10H9NO6 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 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,10,11,9,8,15,14,7,4,3,5,6,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s1;s2;s10;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6770992 0.3045432 0.2202844 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= 7260 NPrTT= 38059 LenC2= 6454 LenP2D= 21430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.955047994440 -890.960429353639 -0.005381359199 -888.571259595590 2.389169758049 -891.018636955467 -2.447377359877 -891.181176004884 -0.162539049417 -891.196525145889 -0.015349141005 -891.326565380658 -0.130040234770 -891.385012721389 -0.058447340731 -891.408389033147 -0.023376311758 -891.410590914448 -0.002201881302 -891.410708448346 -0.000117533898 -891.410741019769 -0.000032571423 -891.410745699070 -0.000004679301 -891.410768519751 -0.000022820680 -891.410754210206 0.000014309544 -891.410770346360 -0.000016136154 -891.410770939186 -0.000000592826 -891.410770933802 0.000000005384 -891.410771078340 -0.000000144538 -891.410771092688 -0.000000014348 -891.410771093473 -0.000000000786 -891.410771093562 -0.000000000089 -891.410771093587 -0.000000000025 -891.410771093603 -0.000000000016 -891.410771094 24 8.875508930033e+02 -4.445662272627e+03 1.487718359120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 4.73D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 6.81D+02 5.23D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.53D+00 1.25D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 1.06D-03 3.16D-03. 68 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.02D-07 3.97D-05. 18 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 1.78D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 3.92D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.232 0.499 155.970 -0.211 9.178 72.787 363.314 11.970 373.942 6.347 51.862 134.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.500S Sat Jun 3 14:51:03 2017 -18.83254 -18.82136 -18.81432 -18.81412 -18.78524 -18.77666 -14.22483 -10.05632 -10.04866 -9.99650 -9.97334 -9.97062 -9.96964 -9.95837 -9.95810 -9.95789 -9.95477 -1.12406 -1.03386 -1.02372 -0.96907 -0.95547 -0.94682 -0.84218 -0.77279 -0.74051 -0.69873 -0.67779 -0.65821 -0.60876 -0.58419 -0.55393 -0.52216 -0.50870 -0.49324 -0.48254 -0.47591 -0.46563 -0.44819 -0.44208 -0.43696 -0.42944 -0.42480 -0.41551 -0.41220 -0.39202 -0.38844 -0.38107 -0.36813 -0.35842 -0.35399 -0.32891 -0.31695 -0.28496 -0.28246 -0.27977 -0.27540 -0.26969 -0.26776 -0.25297 -0.25132 -0.24261 -0.15622 -0.10786 -0.09025 -0.04773 -0.02537 0.01975 0.03295 0.04789 0.07021 0.07606 0.08711 0.09821 0.12205 0.12946 0.13255 0.14679 0.14812 0.15363 0.15996 0.16465 0.16938 0.17416 0.18361 0.20143 0.20381 0.20926 0.22250 0.22790 0.24092 0.24532 0.25207 0.25994 0.26381 0.26736 0.27848 0.28880 0.29103 0.30229 0.30423 0.31917 0.32931 0.34645 0.35318 0.35537 0.35751 0.37323 0.37961 0.38974 0.41344 0.42088 0.42915 0.43878 0.44920 0.46966 0.48462 0.48933 0.51343 0.52521 0.53153 0.55034 0.55883 0.58591 0.59341 0.63113 0.63646 0.64600 0.65667 0.67242 0.67847 0.69516 0.70821 0.72180 0.72997 0.74652 0.76968 0.80053 0.80974 0.82644 0.84147 0.84537 0.87557 0.89616 0.90052 0.91167 0.92892 0.93831 0.96562 0.99368 1.01622 1.02713 1.04351 1.05570 1.06368 1.08138 1.08996 1.11257 1.15181 1.18970 1.21905 1.24410 1.30094 1.36200 1.41146 1.53345 1.62323 1.64399 1.68496 1.74137 1.77210 22.22315 22.46093 22.48521 22.49422 22.52178 22.54109 22.56388 22.64424 22.68340 22.74704 31.32748 41.43528 41.47758 41.48187 41.51493 41.54431 41.56001 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 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.261087 -0.277573 -0.221815 -0.228232 -0.196933 -0.190181 0.024146 0.262365 0.160344 -0.513600 0.414950 -0.300793 -0.366249 0.149381 0.178317 -0.501295 -0.497469 0.317573 0.281597 0.294688 0.249481 0.233320 0.254909 0.238968 0.247588 0.247602 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 17 O O O O O O N C C C C C C C C C C -0.261087 -0.277573 -0.221815 -0.228232 -0.196933 -0.190181 0.024146 0.262365 0.160344 -0.196027 0.414950 -0.019197 -0.071561 0.149381 0.178317 0.236414 0.236690 0.00000 2.23559478e+00 -1.22795112e+00 -7.68003043e-01 2.02232283e+02 4.98699717e-01 1.55970308e+02 -2.10990207e-01 9.17837274e+00 7.27869776e+01 -8.2426 -7.9208 -6.1757 0.0008 0.0009 0.0009 23.8298 47.5767 58.3357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7100 47.5750 58.3220 65.7430 76.0976 87.3415 95.1303 110.3042 133.1506 156.9943 201.2325 224.8109 251.1123 272.3312 291.8026 295.8985 325.1248 353.0251 427.2627 474.9784 500.1733 532.2113 567.5185 650.4562 659.7159 686.2693 699.0925 725.2740 755.7190 763.5433 784.6475 836.8903 873.7975 913.9979 937.2294 957.8770 1004.2290 1043.9516 1088.9792 1093.1621 1113.7577 1114.9256 1135.8239 1150.7220 1153.4418 1210.7176 1227.9553 1253.1522 1264.2357 1371.8300 1390.7484 1411.5060 1421.8543 1424.6177 1451.8056 1452.2963 1462.4856 1464.6069 1471.6784 1584.7490 1605.4183 1627.3561 1633.0375 3007.6881 3008.3616 3111.9905 3113.5997 3153.8795 3155.9834 3177.2835 3182.9310 3194.2147 6.3468 11.0910 5.4547 1.8474 3.5924 1.3374 1.4123 4.7581 5.7753 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