Gaussian 09 GINC-KIMIK2021 CBGUSER 000220876 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5662.inp" -scrdir="/scratch/" chk=000220876.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 000220876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 15 15 15 16 16 16 14 15 8 14 6 9 17 6 8 10 11 8 9 14 18 12 19 13 20 13 21 22 16 23 24 25 26 27 1.3628 1.4659 1.2121 1.2197 1.4232 1.3821 1.0176 1.4073 1.4955 1.408 1.4122 1.4737 1.371 1.4719 1.1062 1.3904 1.0966 1.3904 1.0865 1.406 1.0889 1.0915 1.5144 1.1037 1.1063 1.0955 1.0982 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 6 6 9 6 6 8 4 4 5 8 8 9 2 2 5 4 4 7 5 5 12 6 6 13 10 10 13 11 11 12 1 1 3 1 1 1 16 16 23 15 15 15 25 25 26 1 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 15 9 17 17 8 10 10 5 11 11 9 14 14 5 7 7 7 18 18 12 19 19 13 20 20 13 21 21 12 22 22 3 7 7 16 23 24 23 24 24 25 26 27 26 27 27 117.5229 120.6722 119.0053 120.3225 121.8347 118.6711 119.4942 119.2262 119.5928 121.181 122.0013 121.205 116.7936 121.2314 124.781 113.9875 122.2763 116.8944 120.8293 120.5375 118.2863 121.1762 118.7625 120.8918 120.3457 120.0546 120.2024 119.743 120.7934 119.7082 119.4984 122.4965 112.3175 125.1846 109.9676 108.7221 100.0842 112.7934 113.3134 111.1509 111.5389 111.2789 111.0515 107.8812 107.6937 107.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 14 14 14 9 9 17 17 6 6 17 17 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 5 5 19 19 6 6 20 20 10 10 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 7 16 23 24 5 11 5 11 7 18 7 18 4 11 4 11 2 7 2 7 12 19 12 19 13 20 13 20 2 5 2 5 4 18 4 18 1 3 1 3 13 21 13 21 12 22 12 22 11 22 11 22 25 26 27 25 26 27 25 26 27 -1.0208 179.3942 -76.7747 47.1673 163.7337 0.1565 -179.8328 -179.8212 0.1894 -0.054 179.9342 179.9234 -0.0883 0.084 -179.9269 -179.9796 0.0095 179.4828 -0.389 -0.4531 179.6752 0.0052 -179.9797 179.9432 -0.0417 179.9753 -0.0256 -0.0138 179.9853 -179.372 0.4945 0.5051 -179.6285 -0.2956 179.7166 179.8222 -0.1655 1.1213 -178.4505 -178.9956 1.4327 -0.0155 179.9985 179.969 -0.017 0.0034 180.0 -179.9957 0.0009 0.0111 -179.9855 179.9972 0.0006 -170.2654 -49.737 69.6002 68.1931 -171.2785 -51.9413 -59.2001 61.3283 -179.3345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6317 LenP2D= 21247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00356 0.00545 0.00975 0.01478 0.01581 0.01630 0.01728 0.01818 0.02015 0.02033 0.02051 0.02090 0.02110 0.02122 0.02155 0.02200 0.02331 0.04343 0.05183 0.05601 0.05654 0.05846 0.06855 0.11719 0.13746 0.15309 0.15920 0.15956 0.16000 0.16001 0.16002 0.16011 0.16043 0.16099 0.21284 0.21996 0.22599 0.22883 0.24157 0.24593 0.24954 0.25261 0.26216 0.26587 0.27970 0.30637 0.31099 0.32179 0.33055 0.33166 0.33323 0.33712 0.33840 0.34099 0.34391 0.34667 0.34953 0.35211 0.35669 0.36539 0.39283 0.41081 0.41344 0.41780 0.43727 0.44598 0.44720 0.46190 0.47299 0.47686 0.51254 0.52987 0.81488 0.95255 RFO step: Lambda=-7.70491357D-09. 1 2 0.00121574 0.00000071 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.61296 2.82756 2.40408 2.39250 2.66012 2.58804 1.92990 2.69286 2.84414 2.68145 2.68251 2.80256 2.63298 2.81979 2.06834 2.65541 2.06931 2.65559 2.07315 2.68677 2.06878 2.06983 2.89441 2.08677 2.08139 2.09025 2.08504 2.08414 2.03024 2.12702 2.07128 2.08488 2.13375 2.06437 2.08506 2.06231 2.10596 2.11492 2.09538 2.20044 1.98728 2.09457 2.19397 1.99459 2.15313 2.05166 2.07839 2.11157 2.04228 2.12934 2.08234 2.09814 2.10271 2.09320 2.09846 2.09152 2.09997 2.08817 2.09504 2.14858 1.98201 2.15238 1.92810 1.90061 1.79985 1.94509 1.95504 1.92943 1.91534 1.92992 1.93410 1.89131 1.88960 1.90260 -0.04619 3.11701 -1.49205 0.64953 2.69916 -0.00719 3.13674 3.13824 -0.00101 -0.00048 3.13853 3.13725 -0.00693 -0.00082 3.13842 -3.13910 0.00014 -3.11602 0.01485 0.02222 -3.13010 -0.00072 3.13949 -3.13910 0.00112 3.13960 -0.00187 0.00042 -3.14105 3.10816 -0.02200 -0.01838 3.13464 0.01611 -3.12286 -3.13879 0.00543 -0.14522 3.01803 3.01062 -0.10932 0.00074 -3.14133 -3.13941 0.00171 -0.00041 3.14126 3.14106 -0.00046 -0.00016 3.14136 -3.14127 0.00024 -3.03348 -0.94801 1.16375 1.13433 -3.06339 -0.95163 -1.03761 1.04785 -3.12358 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 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 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00008 0.00002 -0.00004 0.00002 -0.00002 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 -0.00003 -0.00004 0.00007 -0.00007 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00040 -0.00022 -0.00006 -0.00008 -0.00006 -0.00013 -0.00010 -0.00010 -0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 0.00002 0.00000 0.00045 0.00032 0.00037 0.00024 -0.00001 -0.00005 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00056 -0.00043 -0.00034 -0.00021 0.00029 0.00030 0.00009 0.00011 -0.00195 -0.00177 -0.00174 -0.00156 0.00002 0.00001 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00024 -0.00020 -0.00020 -0.00021 -0.00017 -0.00018 -0.00028 -0.00024 -0.00024 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00019 0.00018 -0.00016 -0.00019 -0.00016 -0.00003 -0.00003 0.00004 0.00004 0.00003 -0.00001 -0.00004 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00005 0.00004 -0.00006 0.00001 0.00005 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00009 0.00007 0.00009 0.00012 0.00010 0.00005 0.00007 0.00006 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00011 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00011 0.00001 -0.00001 0.00001 0.00005 0.00005 0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00021 -0.00003 -0.00022 -0.00027 -0.00022 -0.00016 -0.00013 -0.00007 -0.00004 0.00004 -0.00002 -0.00005 -0.00011 -0.00007 -0.00009 0.00001 -0.00001 0.00041 0.00037 0.00033 0.00029 -0.00001 -0.00005 0.00007 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00051 -0.00048 -0.00030 -0.00027 0.00030 0.00036 0.00011 0.00017 -0.00197 -0.00179 -0.00177 -0.00159 0.00002 0.00001 0.00007 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00017 -0.00012 -0.00014 -0.00011 -0.00006 -0.00008 -0.00022 -0.00016 -0.00019 2.61292 2.82757 2.40412 2.39250 2.66013 2.58802 1.92990 2.69287 2.84409 2.68144 2.68249 2.80246 2.63300 2.81974 2.06835 2.65539 2.06931 2.65558 2.07314 2.68676 2.06877 2.06982 2.89440 2.08676 2.08139 2.09024 2.08502 2.08415 2.03018 2.12702 2.07129 2.08487 2.13373 2.06437 2.08508 2.06229 2.10597 2.11491 2.09538 2.20038 1.98734 2.09458 2.19392 1.99463 2.15311 2.05171 2.07836 2.11157 2.04226 2.12936 2.08234 2.09814 2.10270 2.09320 2.09846 2.09152 2.09997 2.08817 2.09504 2.14856 1.98197 2.15243 1.92798 1.90062 1.79985 1.94510 1.95509 1.92947 1.91535 1.92990 1.93407 1.89136 1.88957 1.90261 -0.04640 3.11697 -1.49227 0.64925 2.69894 -0.00735 3.13661 3.13818 -0.00105 -0.00044 3.13852 3.13720 -0.00704 -0.00089 3.13833 -3.13909 0.00013 -3.11562 0.01522 0.02255 -3.12980 -0.00073 3.13944 -3.13903 0.00114 3.13960 -0.00187 0.00044 -3.14103 3.10764 -0.02248 -0.01869 3.13438 0.01641 -3.12251 -3.13867 0.00560 -0.14718 3.01624 3.00885 -0.11091 0.00076 -3.14132 -3.13934 0.00176 -0.00042 3.14125 3.14105 -0.00046 -0.00017 3.14134 -3.14128 0.00024 -3.03365 -0.94813 1.16361 1.13421 -3.06345 -0.95171 -1.03784 1.04769 -3.12376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.005114 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059102e-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 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 15 15 15 16 16 16 14 15 8 14 6 9 17 6 8 10 11 8 9 14 18 12 19 13 20 13 21 22 16 23 24 25 26 27 1.3827 1.4963 1.2722 1.2661 1.4077 1.3695 1.0213 1.425 1.5051 1.419 1.4195 1.4831 1.3933 1.4922 1.0945 1.4052 1.095 1.4053 1.0971 1.4218 1.0948 1.0953 1.5317 1.1043 1.1014 1.1061 1.1034 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 6 6 9 6 6 8 4 4 5 8 8 9 2 2 5 4 4 7 5 5 12 6 6 13 10 10 13 11 11 12 1 1 3 1 1 1 16 16 23 15 15 15 25 25 26 1 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 15 9 17 17 8 10 10 5 11 11 9 14 14 5 7 7 7 18 18 12 19 19 13 20 20 13 21 21 12 22 22 3 7 7 16 23 24 23 24 24 25 26 27 26 27 27 116.3239 121.869 118.6757 119.4549 122.2546 118.2799 119.4653 118.1616 120.6625 121.1758 120.0566 126.0757 113.8627 120.0101 125.7052 114.2814 123.3652 117.5516 119.083 120.984 117.0138 122.0021 119.3093 120.2146 120.4761 119.9314 120.2331 119.8355 120.3196 119.6434 120.037 123.1045 113.5606 123.3225 110.4719 108.8971 103.1241 111.4453 112.0155 110.548 109.7407 110.576 110.8159 108.364 108.2658 109.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 14 14 14 9 9 17 17 6 6 17 17 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 5 5 19 19 6 6 20 20 10 10 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 7 16 23 24 5 11 5 11 7 18 7 18 4 11 4 11 2 7 2 7 12 19 12 19 13 20 13 20 2 5 2 5 4 18 4 18 1 3 1 3 13 21 13 21 12 22 12 22 11 22 11 22 25 26 27 25 26 27 25 26 -2.6465 178.5913 -85.4882 37.2151 154.6506 -0.412 179.722 179.808 -0.058 -0.0273 179.8246 179.751 -0.3971 -0.0469 179.8184 -179.8572 0.0081 -178.5349 0.8507 1.2732 -179.3412 -0.0414 179.8796 -179.8571 0.0639 179.886 -0.1069 0.024 -179.9688 178.0843 -1.2604 -1.0533 179.6019 0.9229 -178.9269 -179.8393 0.311 -8.3204 172.9205 172.4958 -6.2634 0.0423 -179.9851 -179.8748 0.0979 -0.0236 179.9809 179.9692 -0.0263 -0.009 179.9864 -179.9818 0.0137 -173.8054 -54.3171 66.6778 64.9922 -175.5195 -54.5246 -59.4509 60.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.516554 0.000000 2.265172 4.158812 0.000000 4.765661 4.103092 4.183994 0.000000 4.240764 2.363396 4.882139 2.441695 0.000000 5.041087 3.632857 5.070099 1.423225 1.407286 0.000000 2.355225 2.383078 2.392242 2.411132 2.490083 2.840981 0.000000 2.753022 1.212111 3.705093 2.891180 1.495534 2.537193 1.473726 0.000000 3.601531 3.608289 2.802014 1.382095 2.815665 2.437750 1.371004 2.488572 0.000000 5.164652 2.823575 6.158950 3.722013 1.408014 2.421633 3.793061 2.508501 4.223414 0.000000 6.435264 4.818218 6.441891 2.450519 2.456161 1.412217 4.252376 3.835803 3.718202 2.814119 0.000000 6.508779 4.212810 7.311721 4.213111 2.430009 2.789892 4.919512 3.791169 5.057377 1.390352 2.431377 0.000000 7.047050 5.031774 7.427360 3.712862 2.809913 2.411909 5.098290 4.305309 4.849519 2.422359 1.390423 1.405964 0.000000 1.362832 2.939570 1.219687 3.721428 3.870653 4.310259 1.471853 2.566292 2.421831 5.064221 5.720115 6.287258 6.557145 0.000000 1.465891 3.845293 2.709193 6.097928 5.705455 6.483201 3.720138 4.214980 4.836596 6.587801 7.884831 7.947627 8.512615 2.419193 0.000000 2.441018 4.663749 3.121889 6.612561 6.386908 7.080351 4.367662 4.956585 5.344261 7.292915 8.464297 8.620385 9.135046 3.086497 1.514438 0.000000 5.655514 5.120682 4.771661 1.017603 3.356484 2.113196 3.325333 3.908765 2.089454 4.530193 2.635819 4.791835 4.016928 4.511284 6.924691 7.375846 0.000000 3.968324 4.532280 2.488169 2.125294 3.920748 3.419223 2.158155 3.497227 1.106155 5.328000 4.575369 6.122553 5.805065 2.626709 4.968704 5.355530 2.398655 0.000000 5.003880 2.496351 6.372763 4.594688 2.155989 3.408283 4.135454 2.685075 4.853579 1.096570 3.910583 2.171185 3.425153 5.195828 6.336192 7.073664 5.478335 5.951076 0.000000 7.168815 5.776137 6.868330 2.690271 3.441957 2.179580 4.876984 4.714659 4.068259 3.900660 1.086548 3.416710 2.154156 6.303943 8.586011 9.114749 2.443113 4.726543 4.997132 0.000000 7.299440 4.879124 8.281086 5.302014 3.417645 3.878790 5.895790 4.662109 6.122377 2.154544 3.412334 1.088919 2.163690 7.210366 8.702580 9.384799 5.864288 7.196892 2.505805 4.308620 0.000000 8.138152 6.100432 8.464933 4.598036 3.901344 3.405180 6.162003 5.396664 5.821638 3.406663 2.151470 2.163174 1.091481 7.627017 9.603785 10.212339 4.729305 6.720094 4.323014 2.480307 2.483637 0.000000 2.098968 4.514486 2.522617 6.270220 6.175289 6.812699 4.009363 4.724759 4.952270 7.155864 8.218257 8.482855 8.946196 2.614903 1.103717 2.192449 7.015326 4.906119 6.991427 8.840464 9.287122 10.029545 0.000000 1.985092 3.828913 3.723539 6.732941 5.965787 6.921670 4.324347 4.483295 5.565931 6.649164 8.287277 8.036073 8.759403 3.227322 1.106279 2.200792 7.625468 5.842901 6.225128 9.078755 8.684345 9.846068 1.822963 0.000000 3.398065 5.619237 4.013078 7.688536 7.448119 8.167772 5.434850 6.000424 6.400068 8.311233 9.554341 9.654583 10.208591 4.106418 2.170656 1.095472 8.436308 6.348432 8.027096 10.206701 10.387296 11.287959 2.607427 2.560023 0.000000 2.635968 4.366674 3.683126 6.583627 6.113923 6.893608 4.398707 4.751965 5.435230 6.896850 8.226196 8.205812 8.792188 3.377889 2.169495 1.098199 7.389208 5.601105 6.618334 8.929338 8.910267 9.852329 3.101499 2.570607 1.773380 0.000000 2.788558 5.045896 2.609314 6.253589 6.426658 6.912460 4.217159 5.079657 4.952092 7.478041 8.285175 8.742102 9.093642 2.924407 2.168333 1.100411 6.908080 4.772713 7.415774 8.824269 9.587380 10.152430 2.502925 3.111963 1.773053 1.769654 0.000000 1.4111269 0.2938824 0.2495512 -9.97482 -9.97472 -9.97347 -9.94063 -9.92746 -9.92491 -9.92126 -9.91721 -9.91554 -9.91444 -9.87718 -1.01235 -0.95780 -0.92816 -0.91588 -0.79893 -0.74540 -0.70901 -0.70134 -0.68600 -0.61596 -0.59632 -0.58181 -0.56949 -0.52709 -0.50343 -0.49275 -0.47111 -0.44449 -0.42255 -0.41610 -0.41299 -0.40770 -0.40072 -0.39733 -0.39046 -0.37573 -0.35459 -0.34766 -0.34315 -0.33471 -0.33206 -0.32554 -0.31942 -0.30791 -0.27921 -0.25343 -0.24382 -0.23937 -0.21687 -0.20547 -0.18081 -0.08343 -0.07206 -0.03531 -0.00530 0.02124 0.06804 0.08109 0.08578 0.10413 0.11078 0.12180 0.12332 0.13297 0.13584 0.15316 0.16172 0.16581 0.17013 0.18102 0.19463 0.19914 0.20046 0.21114 0.21894 0.22457 0.22645 0.23683 0.24500 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78100 -18.73962 -18.72447 -14.07695 -10.01287 -9.97482 -9.97472 -9.97347 -9.94063 -9.92746 -9.92491 -9.92126 -9.91721 -9.91554 -9.91444 -9.87718 -1.01235 -0.95780 -0.92816 -0.91588 -0.79893 -0.74540 -0.70901 -0.70134 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4.534200 2.641729 4.810255 4.037102 4.489243 6.932980 7.536611 0.000000 3.926454 4.590132 2.364176 2.111939 3.898672 3.398567 2.149846 3.483782 1.094520 5.316672 4.568337 6.125844 5.812001 2.561706 4.897919 5.497215 2.379382 0.000000 5.216085 2.467842 6.470946 4.577679 2.150357 3.419171 4.138471 2.677675 4.838060 1.095030 3.926891 2.191919 3.454189 5.285720 6.624543 7.205729 5.469892 5.922762 0.000000 7.296756 5.854204 6.829855 2.702308 3.469454 2.187691 4.924223 4.751723 4.069179 3.929387 1.097063 3.449701 2.177652 6.341912 8.706607 9.316494 2.450674 4.719244 5.023870 0.000000 7.532553 4.902370 8.373780 5.320167 3.448925 3.912675 5.945638 4.698160 6.140359 2.173053 3.440566 1.094750 2.183731 7.322610 8.997307 9.575264 5.889921 7.205031 2.536779 4.350302 0.000000 8.337609 6.164873 8.497833 4.619271 3.940421 3.431432 6.222972 5.445206 5.838711 3.438986 2.167276 2.186361 1.095306 7.714675 9.829183 10.430925 4.752731 6.728712 4.363866 2.503433 2.514696 0.000000 2.128033 4.893558 2.430642 6.210470 6.346303 6.882047 4.026720 4.927726 4.871235 7.418664 8.293812 8.731432 9.115612 2.579082 1.104270 2.191378 6.886207 4.687541 7.312480 8.851808 9.581163 10.193487 0.000000 2.049488 4.303367 3.740812 6.828401 6.289178 7.158772 4.430446 4.799939 5.613136 7.078428 8.548023 8.465123 9.118318 3.264457 1.101424 2.196331 7.667737 5.758287 6.711202 9.285066 9.161932 10.209745 1.812829 0.000000 3.442188 5.806180 4.150825 7.821243 7.632432 8.348950 5.542252 6.162521 6.524657 8.528280 9.752240 9.891988 10.441894 4.195464 2.171155 1.106112 8.551283 6.425009 8.232403 10.392517 10.637015 11.528371 2.562624 2.533701 0.000000 2.703665 4.409229 4.000489 6.911410 6.341580 7.206360 4.613698 4.913451 5.753874 7.091548 8.562226 8.450411 9.106256 3.587366 2.179730 1.103354 7.741984 5.922914 6.723693 9.299269 9.128443 10.182310 3.104421 2.548677 1.791613 0.000000 2.805499 5.043667 2.875038 6.378958 6.470106 7.008083 4.299764 5.106191 5.108275 7.498948 8.385726 8.787561 9.178572 3.042269 2.182406 1.102879 7.045964 4.960557 7.385109 8.945153 9.616823 10.241643 2.511113 3.109566 1.790120 1.796251 0.000000 1.3865852 0.2819244 0.2397960 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 36415 LenC2= 6284 LenP2D= 21051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.038517690624 -742.484354951874 0.554162738750 -743.025491681039 -0.541136729166 -743.130469626127 -0.104977945088 -743.353902026166 -0.223432400039 -743.366279158835 -0.012377132669 -743.371393996794 -0.005114837959 -743.371986647549 -0.000592650756 -743.372019580056 -0.000032932506 -743.372027099930 -0.000007519874 -743.371912401985 0.000114697945 -743.371909997797 0.000002404188 -743.371912925989 -0.000002928192 -743.371912922551 0.000000003438 -743.371912985665 -0.000000063114 -743.371912989657 -0.000000003992 -743.371912990125 -0.000000000468 -743.371912990173 -0.000000000048 -743.371912990172 0.000000000001 -743.371912990 19 7.406398327844e+02 -3.819603792419e+03 1.294021895861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54462973e+00 1.14694626e+00 -5.85109889e-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 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005829017 -0.011780420 0.004406674 0.023872988 -0.075771235 0.028952772 0.035597518 0.055566534 -0.016550422 0.005057619 -0.012423480 0.004730792 0.004976119 -0.001662701 0.000763187 0.003271413 0.020754205 -0.007329647 0.004078007 -0.008759007 0.003008304 -0.031495658 0.061061769 -0.023758349 -0.012109285 0.019726443 -0.007545813 0.005055861 -0.008619124 0.003281209 0.002915530 0.003038371 -0.000942973 -0.005974773 -0.008235976 0.002693012 -0.013086124 0.001215824 -0.000971670 -0.026151587 -0.030052431 0.009744233 0.000818816 -0.006131782 0.008882603 0.003740950 0.002348332 -0.009711211 -0.000801046 0.001940557 -0.000762368 -0.002965742 -0.006453154 0.002203201 0.001429626 0.001766279 -0.000536776 -0.001886843 0.006156680 -0.002301003 -0.002552652 -0.003012796 0.000969762 -0.002761974 0.000740348 -0.000373255 0.003238922 -0.000194732 -0.000185023 0.007212662 0.002724175 -0.001513536 0.006322665 -0.001851183 0.001795866 -0.002159869 -0.004523212 0.000505925 0.000185872 0.002431716 0.000544507 0.075771235 0.016212556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.386643914144 -743.386679897244 -0.000035983099 -743.386678852480 0.000001044764 -743.386680177935 -0.000001325456 -743.386680188719 -0.000000010784 -743.386680218265 -0.000000029546 -743.386680218638 -0.000000000373 -743.386680218687 -0.000000000049 -743.386680218679 0.000000000008 -743.386680219 9 7.398444324144e+02 -3.786377757133e+03 1.277841626888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791840 -18.744563 -18.726066 -14.083277 -10.021413 -9.979445 -9.979176 -9.976776 -9.944772 -9.933101 -9.930674 -9.928903 -9.928351 -9.921280 -9.918218 -9.883621 -0.995349 -0.929648 -0.919964 -0.913602 -0.795073 -0.744129 -0.708290 -0.699647 -0.685452 -0.615814 -0.598497 -0.581938 -0.570448 -0.527037 -0.507422 -0.494913 -0.471638 -0.441237 -0.421579 -0.415516 -0.412460 -0.409363 -0.401907 -0.397339 -0.386415 -0.376031 -0.350757 -0.344713 -0.336856 -0.335826 -0.333342 -0.320368 -0.317504 -0.312030 -0.280515 -0.253555 -0.242446 -0.240669 -0.220463 -0.205268 -0.183559 -0.088830 -0.080263 -0.038588 -0.018576 0.017410 0.055172 0.067559 0.082527 0.101767 0.109089 0.115222 0.119215 0.121697 0.136287 0.151539 0.153462 0.160137 0.166757 0.176236 0.183730 0.189527 0.197803 0.204892 0.214141 0.215783 0.218800 0.236750 0.242221 0.258945 0.263635 0.269550 0.272214 0.279128 0.286774 0.291511 0.302215 0.306871 0.315119 0.318413 0.324213 0.330878 0.338756 0.349595 0.354073 0.357620 0.371800 0.376377 0.389078 0.391517 0.398981 0.406925 0.418628 0.437093 0.439611 0.444791 0.453453 0.467132 0.489803 0.495166 0.517534 0.522251 0.535151 0.554773 0.572418 0.594900 0.605632 0.608896 0.629742 0.650127 0.669078 0.689707 0.714243 0.732254 0.766692 0.792374 0.800068 0.825075 0.825893 0.836399 0.846907 0.879393 0.894208 0.900988 0.932163 0.936264 0.956558 0.964582 0.974001 0.998175 1.034189 1.065594 1.078125 1.088765 1.101688 1.113903 1.121443 1.124919 1.134631 1.190535 1.198337 1.237395 1.276011 1.290887 1.316495 1.427029 1.463751 1.670259 1.718265 1.787990 22.250771 22.445137 22.503143 22.527265 22.552168 22.563831 22.621101 22.624601 22.659062 22.681520 22.711319 22.762736 31.467035 41.529960 41.572143 41.582829 29.115112 29.117399 29.117239 22.044480 15.956266 15.955287 15.954641 15.954346 15.959527 15.954597 15.956073 15.952457 15.952879 15.955614 15.954228 15.956867 2.471338 2.089016 2.471625 2.740128 1.556398 1.720285 1.679014 1.621318 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-0.07425 -0.11802 -0.00656 0.02712 -0.03255 -0.00277 0.00332 0.02652 0.02428 0.00176 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85920 0.95596 0.90429 1.03115 1.15521 1.22170 0.21765 0.32320 0.43080 1.13254 0.85915 0.97567 0.86564 1.31005 1.06339 0.99147 0.42179 0.25052 0.35388 1.13251 0.85920 0.97073 0.86232 1.23281 1.09192 1.05586 0.38617 0.31303 0.38771 1.15909 0.83116 0.82488 0.73882 0.99278 1.00745 1.13260 0.09284 0.18400 0.42537 1.17433 0.81381 0.75188 0.46630 0.91915 0.89566 0.79994 -0.10877 -0.11333 0.21453 1.17436 0.81389 0.76283 0.34041 0.90734 0.86067 0.81451 -0.10821 -0.03672 0.17402 1.17427 0.81391 0.74238 0.49132 0.88427 0.89790 0.84712 -0.04909 -0.14885 0.23549 1.17452 0.81373 0.77821 0.34603 0.90588 0.86435 0.73200 0.05854 0.08143 0.17491 1.17441 0.81399 0.76336 0.52013 0.84182 0.97654 0.76106 0.13600 0.16126 0.19161 1.17440 0.81400 0.75584 0.57047 0.92404 0.94005 0.74301 0.04073 0.18806 0.21052 1.17433 0.81412 0.74756 0.53114 0.90087 0.92618 0.80472 0.05117 0.17058 0.25376 1.17440 0.81414 0.75350 0.54075 0.92791 0.91169 0.76966 0.05440 0.07438 0.23035 1.17443 0.81413 0.75824 0.53726 0.94356 0.89908 0.75469 0.12678 -0.01652 0.21593 1.17458 0.81382 0.79993 0.26105 0.90796 0.79782 0.74981 0.07971 0.08173 0.15273 1.17445 0.81418 0.75140 0.60603 0.65727 0.98308 0.93281 0.05411 0.15810 0.12741 1.17423 0.81440 0.72809 0.67403 0.91349 0.92945 0.87441 0.19888 0.22243 0.14061 0.49352 0.18347 0.50537 0.20022 0.50795 0.20675 0.51395 0.25619 0.51482 0.24865 0.51498 0.25102 0.51037 0.26030 0.51574 0.25880 0.50755 0.27916 0.50796 0.25551 0.50870 0.24477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.231583 -0.224085 -0.292259 -0.388993 0.186496 0.296903 0.111294 0.070397 -0.340171 -0.361100 -0.374415 -0.251167 -0.207572 0.180848 -0.258843 -0.670018 0.323012 0.294418 0.285299 0.229859 0.236532 0.234005 0.229333 0.225461 0.213292 0.236531 0.246530 0.00000 -1.50405014e+00 1.36777365e+00 -4.03591785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8229 3.4765 -1.0258 5.2681 -71.9023 -88.0270 -94.8102 -8.9222 3.0997 -1.6892 13.0109 -3.1138 -9.8970 -8.9222 3.0997 -1.6892 -21.5813 60.0028 13.2239 -43.0322 -23.4211 14.5468 6.6528 11.9497 -4.5444 16.6558 -4052.0945 -823.4835 -224.3926 -75.1627 121.5073 19.9157 57.3559 71.2553 87.5927 -896.9023 -862.6589 -184.8795 5.2039 32.3438 8.9160 0 -743.3866802 9.455E-9 9.227E-6 9.6732491,-2.3150437,-7.3582054,-6.6334182,2.3045259,-1.2558508 C01 [X(C12H11N1O3)] -1.5040501 1.3677736 -0.4035918 @ -0.000011775 0.000008056 -0.000011347 0.000004995 -0.000002391 0.000007891 0.000014497 -0.000001921 -0.000003426 0.000011727 -0.000006994 -0.000002573 0.000002648 -0.000001031 0.000005501 -0.000011695 -0.000002563 -0.000001867 0.000008429 -0.000037272 0.000015037 0.000003683 0.000031409 -0.000024857 -0.000031188 0.000017939 -0.000005762 -0.000005466 0.000003364 0.000000918 0.000001598 -0.000004915 -0.000002799 0.000003702 0.000005257 -0.000002688 0.000003591 -0.000001893 -0.000002968 -0.000004522 -0.000014134 0.000015916 0.000006484 0.000007624 0.000007518 -0.000002443 -0.000007350 0.000002401 0.000001432 0.000000540 -0.000004633 0.000008137 -0.000004211 -0.000004960 0.000000871 0.000001065 0.000001152 0.000001092 -0.000002701 -0.000005507 0.000000805 0.000001439 -0.000000150 0.000001236 -0.000000357 -0.000003777 -0.000003162 0.000003401 0.000000101 -0.000005057 0.000002463 0.000006434 -0.000001868 0.000001542 0.000004475 0.000000943 0.000002786 0.000007666 0.000001305 0.000000849 0.000002304 206.1332999999999 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000220876 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31091.inp" -scrdir="/scratch/" chk=000220876-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 000220876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000028 0.094847 0.032250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.158588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.3050285177 182 428 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779077 0.000000 2.329601 4.365255 0.000000 4.827279 4.163635 4.128243 0.000000 4.409831 2.408098 4.934151 2.430149 0.000000 5.179364 3.706863 5.070465 1.407673 1.425002 0.000000 2.405809 2.453598 2.430038 2.432251 2.510054 2.879215 0.000000 2.924453 1.272187 3.800307 2.892762 1.505052 2.566124 1.483053 0.000000 3.638240 3.682100 2.762738 1.369531 2.804865 2.427528 1.393314 2.492120 0.000000 5.375695 2.842590 6.244124 3.718859 1.418962 2.441326 3.821803 2.525793 4.223368 0.000000 6.585963 4.885628 6.437746 2.456563 2.477896 1.419524 4.298239 3.868652 3.719316 2.832332 0.000000 6.726726 4.247517 7.388087 4.225420 2.457825 2.817934 4.967493 3.825615 5.070462 1.405181 2.452249 0.000000 7.244270 5.093494 7.468305 3.730652 2.845120 2.437802 5.156407 4.349952 4.865276 2.447387 1.405277 1.421779 0.000000 1.382718 3.109072 1.266054 3.722311 3.940790 4.359611 1.492167 2.651836 2.418684 5.160230 5.775262 6.389369 6.645609 0.000000 1.496280 4.160467 2.752607 6.146910 5.903915 6.627790 3.784282 4.417248 4.862891 6.851398 8.042714 8.213569 8.736513 2.446566 0.000000 2.487550 4.787734 3.332920 6.777228 6.547303 7.265151 4.490369 5.090606 5.509946 7.460235 8.662876 8.812929 9.346439 3.211212 1.531654 0.000000 5.691826 5.184843 4.669769 1.021257 3.352419 2.098614 3.342688 3.913865 2.072225 4.534200 2.641729 4.810255 4.037102 4.489244 6.932980 7.536611 0.000000 3.926453 4.590132 2.364176 2.111939 3.898672 3.398567 2.149846 3.483782 1.094519 5.316672 4.568337 6.125844 5.812001 2.561706 4.897919 5.497215 2.379382 0.000000 5.216086 2.467843 6.470946 4.577680 2.150358 3.419171 4.138471 2.677675 4.838060 1.095030 3.926891 2.191919 3.454189 5.285720 6.624543 7.205729 5.469892 5.922763 0.000000 7.296756 5.854204 6.829854 2.702307 3.469453 2.187691 4.924223 4.751723 4.069179 3.929388 1.097064 3.449702 2.177652 6.341912 8.706607 9.316493 2.450674 4.719244 5.023870 0.000000 7.532554 4.902371 8.373780 5.320168 3.448925 3.912675 5.945639 4.698161 6.140359 2.173053 3.440565 1.094750 2.183730 7.322610 8.997307 9.575264 5.889920 7.205031 2.536779 4.350303 0.000000 8.337609 6.164873 8.497833 4.619271 3.940420 3.431433 6.222972 5.445205 5.838711 3.438986 2.167276 2.186361 1.095306 7.714675 9.829182 10.430925 4.752730 6.728712 4.363865 2.503433 2.514695 0.000000 2.128032 4.893558 2.430642 6.210470 6.346303 6.882047 4.026719 4.927726 4.871235 7.418664 8.293812 8.731432 9.115612 2.579082 1.104269 2.191378 6.886207 4.687541 7.312480 8.851807 9.581163 10.193486 0.000000 2.049487 4.303366 3.740812 6.828401 6.289178 7.158772 4.430445 4.799939 5.613136 7.078428 8.548023 8.465124 9.118318 3.264456 1.101424 2.196330 7.667736 5.758287 6.711202 9.285065 9.161932 10.209744 1.812828 0.000000 3.442187 5.806179 4.150825 7.821243 7.632432 8.348949 5.542252 6.162521 6.524657 8.528279 9.752240 9.891988 10.441893 4.195464 2.171155 1.106112 8.551282 6.425008 8.232403 10.392516 10.637015 11.528370 2.562624 2.533701 0.000000 2.703665 4.409229 4.000488 6.911411 6.341581 7.206360 4.613698 4.913452 5.753874 7.091548 8.562227 8.450411 9.106256 3.587365 2.179730 1.103354 7.741984 5.922914 6.723693 9.299269 9.128444 10.182310 3.104421 2.548677 1.791612 0.000000 2.805498 5.043667 2.875038 6.378959 6.470107 7.008083 4.299764 5.106191 5.108275 7.498949 8.385726 8.787562 9.178572 3.042269 2.182406 1.102879 7.045964 4.960557 7.385109 8.945153 9.616824 10.241643 2.511113 3.109566 1.790119 1.796251 0.000000 C12H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,12,13,10,11,9,5,7,6,8,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;;s2s5s7;s4s7;s5;s6;s10;s11s12;s1s3s7;s1;s15;s4;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3865853 0.2819244 0.2397960 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= 7021 NPrTT= 36415 LenC2= 6284 LenP2D= 21051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.055002905793 -742.388256801540 0.666746104253 -742.994705216668 -0.606448415128 -741.847087240228 1.147617976440 -743.345913990424 -1.498826750196 -743.349374085128 -0.003460094704 -743.384843182067 -0.035469096939 -743.386437045982 -0.001593863915 -743.386605427382 -0.000168381400 -743.386635445338 -0.000030017955 -743.386641046426 -0.000005601089 -743.386643287600 -0.000002241174 -743.386677945227 -0.000034657627 -743.386676698928 0.000001246299 -743.386678363669 -0.000001664741 -743.386678347195 0.000000016473 -743.386678431099 -0.000000083904 -743.386678434375 -0.000000003276 -743.386678434442 -0.000000000067 -743.386678434472 -0.000000000030 -743.386678434470 0.000000000002 -743.386678434 21 7.398445378609e+02 -3.786378062026e+03 1.277841817213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 5.36D+02 1.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 2.02D+02 2.77D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 9.05D-01 9.26D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 6.05D-04 3.12D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 7.77D-08 2.65D-05. 12 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 8.96D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.29D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.631 1.239 154.411 4.671 2.636 68.825 408.631 26.751 390.067 14.059 14.197 102.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.500S Tue Dec 5 08:36:27 2017 -18.79183 -18.74456 -18.72606 -14.08327 -10.02141 -9.97944 -9.97917 -9.97677 -9.94477 -9.93310 -9.93067 -9.92890 -9.92835 -9.92128 -9.91821 -9.88362 -0.99535 -0.92965 -0.91996 -0.91360 -0.79507 -0.74413 -0.70829 -0.69965 -0.68545 -0.61581 -0.59850 -0.58194 -0.57045 -0.52704 -0.50742 -0.49491 -0.47164 -0.44123 -0.42158 -0.41551 -0.41246 -0.40936 -0.40191 -0.39734 -0.38641 -0.37603 -0.35076 -0.34471 -0.33685 -0.33582 -0.33334 -0.32036 -0.31750 -0.31203 -0.28051 -0.25356 -0.24245 -0.24067 -0.22046 -0.20527 -0.18356 -0.08883 -0.08026 -0.03858 -0.01857 0.01741 0.05518 0.06756 0.08254 0.10178 0.10909 0.11522 0.11922 0.12170 0.13629 0.15154 0.15347 0.16014 0.16678 0.17624 0.18374 0.18953 0.19781 0.20489 0.21415 0.21580 0.21881 0.23678 0.24223 0.25895 0.26366 0.26955 0.27223 0.27914 0.28679 0.29154 0.30222 0.30687 0.31512 0.31842 0.32422 0.33089 0.33876 0.34961 0.35408 0.35761 0.37181 0.37635 0.38911 0.39153 0.39901 0.40694 0.41865 0.43709 0.43961 0.44480 0.45345 0.46713 0.48979 0.49515 0.51755 0.52228 0.53519 0.55478 0.57242 0.59489 0.60563 0.60890 0.62973 0.65012 0.66907 0.68971 0.71425 0.73225 0.76669 0.79238 0.80007 0.82507 0.82592 0.83639 0.84690 0.87941 0.89421 0.90099 0.93217 0.93626 0.95656 0.96458 0.97400 0.99818 1.03418 1.06559 1.07813 1.08877 1.10168 1.11390 1.12146 1.12491 1.13464 1.19053 1.19834 1.23741 1.27601 1.29089 1.31649 1.42703 1.46375 1.67027 1.71828 1.78800 22.25077 22.44514 22.50314 22.52727 22.55217 22.56383 22.62110 22.62460 22.65906 22.68152 22.71132 22.76274 31.46704 41.52996 41.57215 41.58283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.231607 -0.224074 -0.292316 -0.389023 0.186497 0.296948 0.111256 0.070428 -0.340094 -0.361240 -0.374386 -0.251158 -0.207595 0.180955 -0.258832 -0.670027 0.323011 0.294404 0.285349 0.229846 0.236531 0.234010 0.229315 0.225469 0.213297 0.236528 0.246509 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 O O O N C C C C C C C C C C C C -0.231607 -0.224074 -0.292316 -0.066012 0.186497 0.296948 0.111256 0.070428 -0.045690 -0.075891 -0.144539 -0.014628 0.026415 0.180955 0.195951 0.026306 0.00000 1.53057930e+00 1.39372870e+00 1.04053345e-01 2.35630732e+02 1.23923279e+00 1.54411353e+02 4.67088602e+00 2.63632290e+00 6.88252402e+01 -7.6145 -1.7081 -0.0004 -0.0004 0.0002 7.0034 13.6816 38.9390 66.9911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6051 38.8800 66.9883 86.1551 123.8678 133.6901 213.4965 224.0526 254.0836 285.3192 296.0062 318.3956 373.7183 411.6869 431.1376 479.2430 484.1226 522.9212 554.4894 571.4838 626.4656 633.6445 666.6767 708.4394 731.3906 749.4011 772.6131 809.8971 811.2734 822.0781 863.7387 879.0271 899.8970 962.5554 969.6951 1004.1612 1006.5934 1028.3619 1077.5515 1094.9197 1113.5936 1155.6971 1164.1575 1169.6150 1210.9851 1265.4812 1277.8107 1279.1934 1293.3958 1348.0469 1362.8742 1389.7208 1401.9866 1424.7271 1454.2024 1462.2266 1472.2034 1485.3462 1511.3919 1554.2481 1561.8272 1588.5704 1619.8547 1632.5071 2992.6500 3029.4185 3088.1904 3095.4047 3120.5830 3121.1254 3142.5001 3155.8424 3161.8974 3170.9860 3553.6324 4.8563 3.8873 6.2990 4.0950 3.2607 4.4921 1.2617 4.4858 5.6822 4.2595 4.1201 5.7686 7.7176 3.2063 3.8466 7.4439 3.8998 5.1395 3.4845 7.4342 6.5304 1.2127 5.2516 4.8427 4.9779 4.1275 1.4716 3.8101 1.4665 3.1713 5.0046 1.5549 5.2893 1.3762 1.3674 2.6849 1.3372 2.1862 3.8427 2.1541 2.7174 1.7147 1.6060 1.1616 2.3261 1.6424 1.1684 2.5315 2.0380 1.7703 1.8872 1.2368 8.5563 2.1497 1.1231 1.0444 2.7042 1.0521 2.9890 9.1685 6.8338 4.5947 7.0539 6.6055 1.0362 1.0598 1.0973 1.1025 1.0887 1.1061 1.0884 1.0935 1.0939 1.1002 1.0781 0.0005 0.0035 0.0167 0.0179 0.0295 0.0473 0.0339 0.1327 0.2161 0.2043 0.2127 0.3445 0.6351 0.3202 0.4213 1.0073 0.5385 0.8280 0.6312 1.4305 1.5100 0.2869 1.3752 1.4320 1.5689 1.3657 0.5176 1.4725 0.5687 1.2627 2.1998 0.7079 2.5237 0.7513 0.7576 1.5951 0.7983 1.3622 2.6289 1.5216 1.9855 1.3493 1.2824 0.9362 2.0098 1.5496 1.1240 2.4406 2.0087 1.8955 2.0652 1.4074 9.9089 2.5710 1.3993 1.3156 3.4532 1.3677 4.0229 13.0493 9.8215 6.8315 10.9051 10.3720 5.4676 5.7303 6.1658 6.2241 6.2462 6.3482 6.3328 6.4163 6.4434 6.5177 8.0211 5.6051 1.8149 1.4088 0.3329 2.1959 2.5869 1.9891 6.3316 2.0261 2.2365 4.4036 18.9427 3.2531 7.1072 7.6212 1.8092 0.8544 4.0395 8.1498 3.9563 7.4403 86.1933 0.3044 1.6585 15.8549 6.0939 112.4009 0.0732 3.6085 3.0550 2.7997 0.2835 26.7364 8.9171 1.9380 34.2447 0.8007 6.0445 129.2824 38.5819 208.1086 72.1987 19.8425 2.7172 1.5909 9.0298 34.8488 181.2145 44.2214 2.8041 23.6304 22.9948 12.8491 6.7174 39.8271 16.5164 84.6859 15.1848 130.8538 91.3934 240.9114 61.9803 147.5168 156.5275 24.6380 37.0659 40.9045 2.2782 7.0302 29.2240 10.2552 5.3060 2.4686 27.1995 65.4638 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.08 -0.15 -0.04 0.03 0.25 0.00 0.02 0.22 0.02 0.01 -0.08 -0.01 0.00 0.04 0.01 0.00 -0.06 0.00 0.03 0.04 -0.02 0.02 0.11 0.02 0.03 -0.04 -0.03 -0.01 0.07 0.01 -0.02 -0.12 -0.02 -0.02 0.01 0.00 -0.03 -0.09 0.00 0.04 0.06 0.01 0.07 -0.12 0.04 -0.23 -0.14 0.04 0.01 -0.15 0.03 0.04 -0.06 -0.04 -0.01 0.15 0.03 -0.02 -0.19 -0.04 -0.03 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