Gaussian 09 GINC-KIMIK2019 CBGUSER 000138365 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3122.inp" -scrdir="/scratch/" chk=000138365.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 000138365 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 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 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 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 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 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 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 16 16 16 10 14 11 15 12 16 7 13 23 6 7 17 18 8 9 19 20 11 21 10 22 12 12 24 25 26 27 28 29 30 31 32 33 34 35 1.3624 1.4262 1.3624 1.4262 1.3635 1.4257 1.459 1.4558 1.0196 1.4912 1.5353 1.0983 1.0983 1.3948 1.395 1.0975 1.0979 1.3948 1.0874 1.395 1.0874 1.3949 1.3949 1.095 1.0944 1.0948 1.0947 1.0946 1.0935 1.0946 1.0946 1.0935 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 7 7 13 6 6 6 7 7 17 5 5 8 4 4 4 5 5 19 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 4 4 4 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 13 23 23 7 17 18 17 18 18 8 9 9 5 19 20 19 20 20 11 21 21 10 22 22 9 12 12 8 12 12 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0175 117.0246 116.9866 110.8601 109.5595 109.3379 112.1128 109.7169 109.4835 109.8923 109.9648 105.4552 119.9823 120.0157 120.0019 111.5772 109.6758 109.8951 109.172 109.1755 107.2416 119.9996 120.3034 119.697 119.9984 120.3094 119.6922 119.4121 120.5932 119.9947 119.4308 120.5624 120.0068 120.0152 119.9862 119.9986 111.5827 109.4226 111.2646 107.8598 109.1132 107.4526 110.499 110.6299 108.2655 110.0829 108.6616 108.6384 110.629 110.4907 108.258 110.0889 108.6491 108.6618 110.6164 110.623 108.2503 110.0592 108.6096 108.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 14 14 10 10 10 15 15 11 11 11 16 16 12 12 12 13 13 13 23 23 23 7 7 7 23 23 23 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 1 1 9 9 2 2 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 14 11 11 15 15 15 12 12 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 9 12 27 28 29 8 12 30 31 32 10 11 33 34 35 5 19 20 5 19 20 24 25 26 24 25 26 8 9 8 9 8 9 4 19 20 4 19 20 4 19 20 11 21 11 21 10 22 10 22 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 10 -90.0378 90.0087 61.5424 -60.6294 -179.5676 89.9395 -90.0015 60.6036 -61.5695 179.5497 90.0669 -90.0094 61.122 -61.095 -179.9921 178.085 -60.82 56.8363 57.3242 178.4192 -63.9245 -61.3477 179.3647 60.7793 59.5443 -59.7433 -178.3287 -90.0006 90.0008 32.3948 -147.6038 147.6765 -32.3221 -178.8859 59.7261 -57.2199 58.8184 -62.5695 -179.5155 -56.8373 -178.2252 64.8288 -179.9894 0.0818 0.0092 -179.9196 179.9975 -0.0733 -0.0012 179.9281 -179.954 -0.0127 -0.0248 179.9165 -179.9572 -0.0035 0.1131 -179.9331 -0.1232 179.9532 179.9236 0.0 0.025 179.9487 -179.9156 0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8138 LenP2D= 26267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.33D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00044239 0.00000011 0.00000007 0.00000000 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 R29 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D63 D64 D65 D66 2.66449 2.79496 2.67465 2.79705 2.68797 2.80370 2.79238 2.78996 1.94591 2.87356 2.93004 2.08817 2.09492 2.67723 2.67451 2.09322 2.11599 2.66416 2.06937 2.67107 2.06968 2.68712 2.68887 2.11264 2.08700 2.08980 2.09326 2.08349 2.08033 2.08640 2.09213 2.08021 2.08857 2.08937 2.08070 2.03575 2.01502 1.96720 1.99801 1.94065 1.95230 1.95822 1.93786 1.91858 1.87801 1.89630 1.87216 2.10176 2.10674 2.07352 1.92865 1.88504 1.97722 1.90575 1.90472 1.86016 2.10484 2.11459 2.06375 2.11369 2.11313 2.05620 2.04354 2.14269 2.09341 2.05748 2.11841 2.10412 2.09496 2.11221 2.07591 1.99877 1.91373 1.90673 1.88952 1.87418 1.87692 1.92026 1.93636 1.83467 1.92297 1.91557 1.93228 1.93846 1.92023 1.83799 1.91811 1.93134 1.91636 1.92491 1.92171 1.84466 1.92333 1.92611 1.92179 -2.25156 0.98065 1.12319 -1.00927 -3.09868 2.13184 -1.09470 1.00446 -1.12325 3.09585 1.86478 -1.26100 1.06151 -1.06475 -3.13980 -3.08667 -1.00313 1.05302 0.96301 3.04655 -1.18048 -1.01412 3.14134 1.08847 1.21345 -0.91428 -2.96714 -1.53690 1.55227 0.56537 -2.62865 2.63413 -0.55988 3.10643 1.03545 -0.99156 0.96983 -1.10115 -3.12816 -1.05183 -3.12281 1.13337 3.10223 -0.04224 0.01207 -3.13240 -3.11254 0.04915 -0.02253 3.13915 3.07879 0.02142 -0.06000 -3.11737 -3.05418 -0.00052 0.06795 3.12162 -0.04394 3.08216 -3.09242 0.03368 0.02737 -3.09857 3.08177 -0.04418 -0.00066 0.00032 -0.00023 0.00020 -0.00118 0.00045 -0.00048 -0.00047 -0.00021 0.00006 -0.00005 0.00006 0.00006 0.00005 0.00007 0.00004 0.00014 0.00015 0.00003 0.00018 0.00003 0.00047 0.00037 0.00009 0.00009 0.00003 -0.00011 0.00000 0.00001 0.00009 -0.00009 0.00001 -0.00008 -0.00007 0.00004 0.00055 -0.00034 0.00107 0.00018 0.00002 -0.00006 0.00016 -0.00008 -0.00004 0.00002 -0.00002 -0.00005 0.00003 0.00005 -0.00009 0.00021 0.00001 -0.00002 -0.00008 -0.00014 0.00001 0.00007 -0.00005 -0.00002 0.00013 -0.00006 -0.00007 -0.00027 0.00023 0.00004 -0.00001 -0.00012 0.00014 -0.00010 0.00041 -0.00030 -0.00002 0.00013 0.00013 -0.00012 -0.00002 -0.00010 -0.00004 -0.00005 -0.00009 0.00008 0.00003 0.00006 -0.00015 -0.00001 0.00000 0.00013 -0.00002 0.00004 0.00010 -0.00010 -0.00012 -0.00004 0.00014 0.00003 0.00001 0.00000 -0.00007 -0.00010 -0.00009 -0.00020 -0.00009 0.00011 0.00006 0.00001 -0.00018 -0.00019 -0.00010 -0.00005 0.00004 0.00001 0.00004 0.00005 -0.00009 -0.00005 -0.00005 -0.00002 0.00005 0.00002 0.00011 0.00019 0.00016 -0.00004 -0.00003 0.00004 0.00006 -0.00010 -0.00008 0.00002 -0.00007 0.00004 0.00001 -0.00008 0.00002 0.00006 -0.00003 0.00008 0.00015 0.00010 0.00013 0.00008 -0.00011 -0.00012 -0.00009 -0.00010 0.00010 0.00001 0.00015 0.00005 -0.00010 -0.00007 -0.00010 -0.00007 0.00019 0.00020 0.00018 0.00020 -0.00026 -0.00027 -0.00016 -0.00017 -0.00006 -0.00003 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00008 -0.00011 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00011 -0.00003 -0.00010 -0.00008 -0.00009 0.00030 0.00023 0.00007 0.00006 0.00007 -0.00061 -0.00067 -0.00022 -0.00024 -0.00027 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00013 -0.00007 -0.00014 -0.00008 -0.00013 -0.00007 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00012 0.00003 0.00006 -0.00003 -0.00009 -0.00006 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00008 0.00002 -0.00006 0.00000 -0.00009 -0.00002 0.00003 0.00006 0.00011 0.00003 -0.00002 -0.00003 -0.00008 0.00000 0.00000 0.00000 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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 -0.00006 -0.00003 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00008 -0.00011 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00011 -0.00003 -0.00010 -0.00008 -0.00009 0.00030 0.00023 0.00007 0.00006 0.00007 -0.00061 -0.00067 -0.00022 -0.00024 -0.00027 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00013 -0.00007 -0.00014 -0.00008 -0.00013 -0.00007 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00012 0.00003 0.00006 -0.00003 -0.00009 -0.00006 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00008 0.00002 -0.00006 0.00000 -0.00009 -0.00002 0.00003 0.00006 0.00011 0.00003 -0.00002 -0.00003 -0.00008 2.66443 2.79493 2.67464 2.79705 2.68803 2.80371 2.79239 2.78997 1.94591 2.87356 2.93004 2.08817 2.09492 2.67720 2.67453 2.09322 2.11598 2.66418 2.06937 2.67104 2.06968 2.68699 2.68891 2.11263 2.08700 2.08980 2.09326 2.08351 2.08033 2.08639 2.09213 2.08021 2.08858 2.08937 2.08070 2.03565 2.01510 1.96710 1.99800 1.94065 1.95231 1.95821 1.93786 1.91858 1.87801 1.89630 1.87217 2.10175 2.10674 2.07353 1.92865 1.88504 1.97721 1.90575 1.90473 1.86017 2.10483 2.11459 2.06377 2.11368 2.11313 2.05621 2.04358 2.14262 2.09343 2.05747 2.11846 2.10410 2.09496 2.11218 2.07594 1.99877 1.91373 1.90672 1.88952 1.87417 1.87692 1.92026 1.93635 1.83466 1.92297 1.91557 1.93229 1.93846 1.92023 1.83798 1.91812 1.93135 1.91636 1.92488 1.92172 1.84469 1.92336 1.92607 1.92179 -2.25166 0.98062 1.12310 -1.00935 -3.09877 2.13213 -1.09447 1.00453 -1.12319 3.09592 1.86416 -1.26167 1.06129 -1.06499 -3.14007 -3.08677 -1.00324 1.05292 0.96290 3.04643 -1.18059 -1.01407 3.14138 1.08852 1.21351 -0.91422 -2.96709 -1.53703 1.55220 0.56523 -2.62872 2.63400 -0.55995 3.10647 1.03550 -0.99152 0.96988 -1.10109 -3.12811 -1.05178 -3.12275 1.13341 3.10235 -0.04221 0.01213 -3.13243 -3.11262 0.04909 -0.02256 3.13915 3.07873 0.02142 -0.05998 -3.11729 -3.05417 -0.00058 0.06795 3.12153 -0.04396 3.08220 -3.09236 0.03379 0.02741 -3.09859 3.08174 -0.04426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001185 0.000200 0.002368 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474691e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 16 16 16 10 14 11 15 12 16 7 13 23 6 7 17 18 8 9 19 20 11 21 10 22 12 12 24 25 26 27 28 29 30 31 32 33 34 35 1.41 1.479 1.4154 1.4801 1.4224 1.4837 1.4777 1.4764 1.0297 1.5206 1.5505 1.105 1.1086 1.4167 1.4153 1.1077 1.1197 1.4098 1.0951 1.4135 1.0952 1.422 1.4229 1.118 1.1044 1.1059 1.1077 1.1025 1.1009 1.1041 1.1071 1.1008 1.1052 1.1056 1.1011 -DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 12 7 7 13 6 6 6 7 7 17 5 5 8 4 4 4 5 5 19 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 4 4 4 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 13 23 23 7 17 18 17 18 18 8 9 9 5 19 20 19 20 20 11 21 21 10 22 22 9 12 12 8 12 12 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.64 115.4523 112.7123 114.4775 111.1908 111.8588 112.1975 111.0312 109.9263 107.6019 108.6499 107.267 120.422 120.7072 118.8042 110.5036 108.005 113.2862 109.1914 109.1323 106.5795 120.5984 121.1571 118.2444 121.1057 121.0732 117.8114 117.0862 122.7669 119.9436 117.8852 121.3762 120.5574 120.0322 121.0206 118.9411 114.5212 109.6488 109.2476 108.2613 107.3823 107.5395 110.0226 110.9453 105.1187 110.1783 109.7541 110.7117 111.0654 110.021 105.3091 109.8998 110.6578 109.7996 110.2893 110.106 105.6911 110.1988 110.3582 110.1104 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 10 10 10 15 15 11 11 11 16 16 12 12 12 13 13 13 23 23 23 7 7 7 23 23 23 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 1 1 9 9 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 14 14 14 11 11 15 15 15 12 12 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 9 12 27 28 29 8 12 30 31 32 10 11 33 34 35 5 19 20 5 19 20 24 25 26 24 25 26 8 9 8 9 8 9 4 19 20 4 19 20 4 19 20 11 21 11 21 10 22 10 22 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 -129.0046 56.187 64.3541 -57.8269 -177.5415 122.1452 -62.722 57.5512 -64.3573 177.3791 106.8439 -72.2498 60.8203 -61.0058 -179.8973 -176.8534 -57.4753 60.3339 55.1763 174.5544 -67.6363 -58.105 179.9852 62.3649 69.5256 -52.3842 -170.0046 -88.0581 88.9383 32.3931 -150.6105 150.9246 -32.079 177.9851 59.3266 -56.8124 55.5669 -63.0915 -179.2306 -60.2654 -178.9238 64.9372 177.7448 -2.4204 0.6918 -179.4733 -178.3354 2.8158 -1.2911 179.8601 176.4018 1.2273 -3.4378 -178.6123 -174.9919 -0.0296 3.8933 178.8557 -2.5175 176.595 -177.1828 1.9297 1.5684 -177.535 176.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002 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 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789412 0.000000 2.770411 2.769085 0.000000 6.867227 6.884463 7.809079 0.000000 4.880946 4.880379 5.644514 2.476568 0.000000 3.655349 3.655130 4.153271 3.798867 1.491243 0.000000 5.576750 5.575689 6.382662 1.458979 1.535326 2.510924 0.000000 4.152253 2.380946 3.660743 4.621537 2.499621 1.394789 3.336878 0.000000 2.380906 4.152033 3.661056 4.608412 2.500223 1.395003 3.337471 2.416055 0.000000 1.362421 3.664218 2.389114 5.913694 3.781969 2.416151 4.561080 2.789880 1.394951 0.000000 3.664512 1.362351 2.388713 5.923811 3.781403 2.415856 4.560541 1.394806 2.789727 2.416054 0.000000 2.395113 2.394631 1.363491 6.472924 4.281024 2.789781 5.062932 2.416029 2.416060 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7.329048 2.511030 3.071805 0.000000 5.096021 5.857285 6.221997 2.103349 2.160979 2.733300 1.097863 3.724469 3.108421 4.272636 4.739636 4.965527 2.628094 5.249754 6.152108 7.301482 3.071640 2.527370 1.767510 0.000000 5.239667 2.614166 4.537409 4.507181 2.711754 2.158360 3.407850 1.087416 3.403565 3.877285 2.151924 3.399426 5.509438 6.023287 3.285112 5.272298 2.454620 3.679235 2.986567 4.050928 0.000000 2.613910 5.239462 4.537863 4.483232 2.712767 2.158629 3.408964 3.403586 1.087432 2.152016 3.877147 3.399472 5.454556 3.285537 6.022142 5.273274 3.680860 2.451303 4.078611 2.984923 4.305297 0.000000 6.849575 7.415829 8.096864 1.019633 2.659587 4.041198 2.040672 5.068015 4.648574 6.020141 6.349487 6.752449 2.035189 7.256012 7.912698 8.957411 2.999373 2.462117 2.946941 2.417211 5.083430 4.310366 0.000000 7.420984 8.023208 8.602084 2.119183 4.101669 5.073075 2.686906 5.936214 5.526487 6.697172 7.039026 7.372594 1.094965 7.381540 8.121433 9.727174 4.660063 4.281402 3.056349 2.442607 5.979657 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13214 0.85962 0.92903 0.88739 1.31103 1.09848 1.08299 0.43664 0.25991 0.27995 1.13214 0.85962 0.92905 0.88729 1.30765 1.10299 1.08189 0.43417 0.26345 0.27849 1.13213 0.85962 0.92813 0.88677 0.97645 1.38326 1.13322 0.14119 0.46343 0.35734 1.15936 0.83097 0.84041 0.74472 0.91529 1.13977 0.99582 0.09674 0.33333 0.20066 1.17420 0.81412 0.72288 0.68256 0.87486 0.94461 0.88704 0.10264 0.23050 0.14086 1.17434 0.81393 0.75697 0.35148 0.91098 0.92720 0.77463 -0.16797 -0.37113 0.17459 1.17432 0.81420 0.73632 0.60337 0.80046 0.94791 0.89374 0.01786 0.29007 0.12150 1.17430 0.81393 0.74609 0.56237 0.91127 0.94112 0.80346 0.19645 0.21380 0.25295 1.17430 0.81393 0.74597 0.56094 0.91129 0.93974 0.80449 0.20244 0.20804 0.25517 1.17433 0.81382 0.76837 0.28750 0.91922 0.81883 0.84374 -0.04912 -0.05181 0.18961 1.17433 0.81382 0.76840 0.28805 0.91746 0.82095 0.84331 -0.04966 -0.05269 0.18949 1.17428 0.81380 0.76243 0.32432 0.79095 0.95901 0.84984 0.02063 0.13613 0.19927 1.17423 0.81437 0.73510 0.67165 0.90444 0.94688 0.85274 0.18539 0.23004 0.13365 1.17431 0.81432 0.74856 0.67039 0.97522 0.93720 0.74649 0.19323 0.18454 0.08608 1.17431 0.81432 0.74857 0.67053 0.97562 0.93823 0.74508 0.19382 0.18452 0.08526 1.17430 0.81432 0.74800 0.67110 0.85472 0.98234 0.82354 0.13882 0.19240 0.13296 0.51476 0.25183 0.51788 0.28197 0.52014 0.25029 0.52220 0.27895 0.51626 0.21946 0.51679 0.22431 0.51368 0.23979 0.52026 0.28789 0.51762 0.25168 0.51696 0.25489 0.51949 0.26900 0.51730 0.24884 0.51752 0.25134 0.51735 0.24941 0.51943 0.26810 0.51748 0.25116 0.51748 0.25105 0.51753 0.25146 0.51807 0.25649 -0.8641 -1.1009 2.1572 2.5714 -91.4970 -91.2709 -94.5710 6.2278 -1.7164 1.7042 0.9493 1.1754 -2.1247 6.2278 -1.7164 1.7042 44.7818 1.5138 -9.0104 8.7397 -31.7159 2.1322 13.8959 0.7523 24.8004 -8.3514 -4347.1521 -1386.8864 -468.5724 154.1835 -112.3898 -4.8800 0.2639 31.9694 1.5422 -1002.5439 -833.1543 -298.8712 44.1125 64.5475 -1.9565 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 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957177 0.000000 2.897827 2.893051 0.000000 6.986091 6.947146 7.973133 0.000000 4.958074 4.968553 5.796585 2.488492 0.000000 3.720286 3.727955 4.276026 3.843953 1.520624 0.000000 5.666130 5.656162 6.531786 1.477666 1.550510 2.549095 0.000000 4.234684 2.420189 3.763835 4.657169 2.549736 1.416730 3.377625 0.000000 2.408501 4.229954 3.753879 4.691815 2.552119 1.415290 3.388344 2.437692 0.000000 1.409987 3.758178 2.463701 6.008743 3.856868 2.463310 4.625684 2.828428 1.413468 0.000000 3.763171 1.415362 2.476678 5.972629 3.848008 2.455205 4.607341 1.409811 2.816425 2.450466 0.000000 2.486019 2.474867 1.422413 6.570690 4.374796 2.854476 5.144390 2.460061 2.454861 1.421963 1.422890 0.000000 7.961744 7.866605 8.917365 1.476383 3.839471 5.029674 2.484157 5.730888 5.796622 7.030907 6.966113 7.563749 0.000000 1.479029 5.437970 2.979282 7.905402 6.076900 4.806145 6.532867 5.137174 3.578595 2.458804 4.434135 3.082108 8.701224 0.000000 5.460996 1.480137 3.058488 7.749714 6.004495 4.750577 6.410713 3.529847 5.091843 4.424500 2.448405 3.093655 8.469954 5.551678 0.000000 3.760389 3.184270 1.483656 8.827935 6.486559 5.008088 7.453253 4.387740 4.601450 3.419426 3.128476 2.419533 9.899713 4.057099 3.594380 0.000000 5.795491 4.997558 6.283013 2.673422 1.105013 2.177015 2.159020 2.714644 3.420628 4.608387 4.103315 4.888840 4.053186 6.953982 6.143171 6.802199 0.000000 4.958720 5.800573 6.264866 2.728694 1.108586 2.165710 2.175404 3.412745 2.699677 4.091355 4.590716 4.873534 4.130959 6.186112 6.887052 6.890846 1.782481 0.000000 5.991572 5.173744 6.391209 2.102931 2.181787 2.787405 1.107683 3.150673 3.795038 4.825937 4.322483 5.061925 2.703077 6.721833 5.786650 7.348235 2.502699 3.089324 0.000000 5.169701 5.940156 6.355090 2.178416 2.189962 2.771433 1.119731 3.759874 3.147990 4.318147 4.773667 5.030155 2.811860 5.899292 6.550474 7.419237 3.086547 2.538312 1.785663 0.000000 5.329450 2.606611 4.629583 4.548623 2.778991 2.193545 3.469888 1.095062 3.441482 3.923134 2.155901 3.438795 5.571172 6.206238 3.712611 5.124883 2.541187 3.766805 3.033711 4.110457 0.000000 2.583513 5.324879 4.615573 4.613180 2.782243 2.191495 3.490535 3.441336 1.095228 2.154522 3.911292 3.432569 5.694077 3.768499 6.158239 5.449223 3.768967 2.524041 4.152240 3.057169 4.366412 0.000000 7.014280 7.508804 8.306971 1.029731 2.676713 4.111872 2.084197 5.127558 4.780267 6.168129 6.434951 6.896632 2.090960 8.023222 8.402600 9.107233 2.930645 2.478955 2.975109 2.546364 5.135078 4.495474 0.000000 7.780148 8.202271 8.943593 2.190795 4.262604 5.288511 2.813107 6.096060 5.815945 6.992104 7.216864 7.639654 1.117959 8.391221 8.694401 10.035684 4.719763 4.462314 3.106337 2.680689 6.103539 5.595788 2.582194 0.000000 8.913644 8.813556 9.936815 2.120359 4.608219 5.926837 3.426298 6.646605 6.715714 8.002664 7.934958 8.562553 1.104394 9.709794 9.473642 10.866475 4.675878 4.759613 3.705875 3.813717 6.416080 6.545562 2.399930 1.800913 0.000000 8.244180 7.555348 8.857780 2.116389 4.155335 5.185738 2.759395 5.627532 6.083527 7.208275 6.814402 7.548780 1.105874 8.899459 8.043993 9.855710 4.249141 4.694011 2.511018 3.194446 5.327724 6.163112 2.986027 1.792061 1.782909 0.000000 2.129890 5.681751 3.572449 7.496431 5.947519 4.795311 6.139805 5.197550 3.636202 2.781867 4.640623 3.461031 8.133740 1.107705 5.666787 4.851251 6.896283 6.109973 6.289622 5.384573 6.225556 3.752415 7.665954 7.722352 9.161475 8.308655 0.000000 2.137517 4.941271 2.257516 8.439186 6.513401 5.114608 7.008010 5.143076 4.068532 2.746545 4.178597 2.826155 9.238908 1.102537 4.879622 3.340464 7.289797 6.761845 7.048553 6.476158 6.160476 4.498767 8.652869 8.996660 10.277819 9.323972 1.812497 0.000000 2.061254 6.439499 3.830565 8.684238 6.880790 5.683312 7.371996 6.120076 4.363012 3.338615 5.443570 4.057145 9.488184 1.100865 6.572837 4.683236 7.782328 6.850341 7.657629 6.686235 7.204149 4.349734 8.704406 9.123221 10.462661 9.767100 1.806437 1.812736 0.000000 4.954038 2.141154 2.361785 8.262722 6.425722 5.044250 6.850999 4.014334 5.077731 4.149458 2.730980 2.829551 8.988844 4.824229 1.104075 3.036651 6.714553 7.209564 6.329038 6.828893 4.443789 6.089837 8.850681 9.099660 10.029371 8.639512 5.001230 4.024892 5.792500 0.000000 5.742638 2.130383 3.717872 7.255836 5.805026 4.693040 5.947405 3.539549 5.135003 4.651570 2.766394 3.506644 7.815464 5.771271 1.107105 4.519839 5.980159 6.763618 5.201885 6.061155 3.621285 6.158973 7.993914 8.003985 8.832474 7.304164 5.672666 5.210424 6.841568 1.810183 0.000000 6.446017 2.064689 3.860955 8.560989 6.846685 5.656883 7.286549 4.343979 6.089663 5.429097 3.336367 4.052394 9.273776 6.532418 1.100801 4.069807 6.852444 7.752796 6.605910 7.517886 4.334214 7.171192 9.242993 9.569894 10.241910 8.779653 6.704057 5.783582 7.516498 1.813359 1.806397 0.000000 4.540669 2.536806 2.135408 8.707752 6.381248 4.969052 7.382537 4.100965 4.874887 3.900913 2.874682 2.703239 9.795437 4.969508 3.119254 1.105224 6.525412 6.890468 7.181314 7.505958 4.637653 5.825432 9.050397 10.044299 10.733301 9.673640 5.660848 4.282425 5.686342 2.860201 4.142453 3.397629 0.000000 3.453716 3.865396 2.133423 8.788204 6.362352 4.950077 7.472676 4.573176 4.407728 3.307015 3.531706 2.702069 9.953809 4.017906 4.531820 1.105649 6.694182 6.598780 7.525157 7.433687 5.376128 5.120483 8.945222 10.093429 10.875036 10.025435 4.940766 3.525543 4.481034 4.055651 5.405433 5.048669 1.813238 0.000000 4.393720 3.966726 2.072965 9.846154 7.541345 6.045518 8.445073 5.409154 5.561933 4.283946 4.086476 3.325496 10.870133 4.375929 4.043820 1.101060 7.882526 7.945854 8.303931 8.350813 6.124205 6.363929 10.140953 10.958734 11.860321 10.798283 5.200710 3.488256 4.869200 3.294970 4.997172 4.374718 1.811231 1.808851 0.000000 0.7867890 0.2565434 0.2125646 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8072 LenP2D= 26033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.768395178799 -747.850300903918 -0.081905725119 -748.016947302601 -0.166646398683 -748.029262904102 -0.012315601501 -748.038923171147 -0.009660267045 -748.039950956571 -0.001027785424 -748.039974360250 -0.000023403679 -748.039978039492 -0.000003679242 -748.039781327231 0.000196712261 -748.039781814910 -0.000000487678 -748.039781799594 0.000000015316 -748.039781895346 -0.000000095752 -748.039781898305 -0.000000002959 -748.039781898438 -0.000000000133 -748.039781898505 -0.000000000067 -748.039781898527 -0.000000000022 -748.039781899 16 7.456944184020e+02 -4.017208008943e+03 1.388350127980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39968870e-01 -4.33140323e-01 8.48688456e-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 28 29 30 31 32 33 34 35 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 1 1 1 1 1 1 1 1 0.022322919 -0.024279030 -0.023098289 0.022642447 0.023963704 -0.023067599 0.018490713 -0.000312623 0.036366486 -0.000602268 0.011131898 -0.004680810 -0.007478288 0.002283744 -0.005895202 -0.006785541 -0.000904520 -0.005699295 0.004159764 0.001185550 -0.008641394 -0.003682908 0.005451656 0.001125712 -0.003379004 -0.004935794 0.001392209 -0.019167307 0.005494739 -0.000275194 -0.019266679 -0.005166618 0.000030627 0.000632925 -0.000114947 -0.005993679 -0.011685798 0.001250109 -0.002174164 0.002480629 -0.005635540 0.014108408 0.002463956 0.005592158 0.014125919 0.011707534 0.000023465 -0.013796954 -0.004593631 0.004919071 -0.000000181 -0.003523083 -0.006532606 -0.001838535 -0.000111100 0.005127520 0.003080619 0.008654633 -0.009566610 0.009476186 -0.001305902 0.005532907 -0.001137572 -0.001268950 -0.005603032 -0.001144867 -0.002265736 -0.004725343 -0.009645451 0.000749919 -0.009230183 0.013354727 -0.007419000 0.000434258 -0.000460401 0.002250685 0.004659160 0.002923434 -0.008753962 -0.001348195 0.005233115 0.002754632 0.004893986 0.007196257 0.002965329 -0.004149977 -0.002847580 0.002707464 -0.004983159 0.007170932 -0.008740420 0.001466808 0.005210315 0.002997666 0.004099144 -0.002820888 -0.000822439 0.006603786 -0.006112704 -0.000899123 -0.006587297 -0.006170362 0.003769923 -0.000038188 0.004706173 0.036366486 0.009135829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.062729006835 -748.062729329493 -0.000000322659 -748.062718150834 0.000011178659 -748.062718435804 -0.000000284970 -748.062718410396 0.000000025409 -748.062718486204 -0.000000075808 -748.062718486927 -0.000000000723 -748.062718486969 -0.000000000042 -748.062718486995 -0.000000000026 -748.062718487 9 7.444123273666e+02 -3.978822979346e+03 1.370073662168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781841 -18.777900 -18.775105 -13.975992 -9.958663 -9.957817 -9.954697 -9.939159 -9.936929 -9.931819 -9.915587 -9.913272 -9.907574 -9.896763 -9.896652 -9.894687 -0.964323 -0.948238 -0.936828 -0.814187 -0.773709 -0.705414 -0.681659 -0.656915 -0.636581 -0.612724 -0.610924 -0.586432 -0.548265 -0.536894 -0.513253 -0.466284 -0.454419 -0.444010 -0.430590 -0.421817 -0.411906 -0.405899 -0.399640 -0.392701 -0.390279 -0.383001 -0.379070 -0.374660 -0.368260 -0.354753 -0.341940 -0.333462 -0.322987 -0.315758 -0.308685 -0.299242 -0.297186 -0.292065 -0.271977 -0.248704 -0.232205 -0.217111 -0.196951 -0.189660 -0.162234 -0.032966 -0.028244 0.024101 0.055984 0.062991 0.067217 0.083543 0.097132 0.107495 0.114166 0.119176 0.123733 0.130596 0.133841 0.141193 0.148414 0.154475 0.159724 0.165025 0.169183 0.171711 0.174111 0.177687 0.181482 0.185091 0.186600 0.193458 0.196962 0.202600 0.208586 0.220438 0.228773 0.231371 0.235362 0.240073 0.248726 0.254575 0.270346 0.272989 0.280228 0.286977 0.296826 0.303134 0.313964 0.316524 0.323751 0.326745 0.333535 0.344480 0.351762 0.362773 0.380243 0.387518 0.399123 0.405297 0.411032 0.417918 0.424774 0.435813 0.444276 0.466562 0.478139 0.494124 0.499814 0.526917 0.529501 0.565476 0.568278 0.575708 0.593738 0.609783 0.619391 0.645431 0.648524 0.721399 0.744856 0.756443 0.769998 0.773587 0.812074 0.817106 0.838035 0.847025 0.868034 0.885446 0.900358 0.909063 0.919841 0.924932 0.939506 0.960967 0.970737 0.992757 0.995467 1.020698 1.026679 1.038926 1.065400 1.067486 1.076897 1.088099 1.103871 1.111491 1.119274 1.125823 1.130236 1.145478 1.168109 1.176586 1.177776 1.189210 1.200242 1.207110 1.214919 1.315746 1.322726 1.411076 1.502855 1.712469 1.747530 1.776507 22.310746 22.517806 22.524363 22.532346 22.537192 22.561491 22.589400 22.610122 22.667406 22.678605 22.710368 22.798047 31.500004 41.544186 41.561949 41.578541 29.117745 29.117509 29.117412 22.049827 15.955729 15.955550 15.954847 15.958502 15.958512 15.958449 15.959294 15.955706 15.958772 15.953176 15.953518 15.956392 2.406928 2.536667 2.649592 1.753261 1.583912 1.589846 1.712771 1.590986 1.606613 1.632352 1.626966 1.599224 1.451262 1.642677 1.567631 1.589686 1.334231 1.682020 1.319467 1.444864 1.259383 1.321592 1.173378 1.208180 1.155842 1.352183 1.256405 1.228425 1.221796 1.097307 1.148048 1.305700 1.259693 1.376119 1.503494 1.588099 1.679792 1.516097 1.868282 2.120854 1.960256 2.163102 1.730388 1.878927 1.630929 1.659312 1.619355 2.023906 1.899904 1.940027 1.173870 1.614130 1.235260 1.281581 1.305452 1.223571 1.276493 1.422500 1.281750 1.266745 1.202103 1.229661 1.278962 1.121780 1.154419 1.245890 1.245838 1.220712 1.380691 1.232136 1.298281 1.279938 1.458137 1.716213 2.458072 1.459652 1.866149 1.065031 1.498002 1.406757 1.241487 1.314234 1.355688 1.448745 1.530894 1.654694 1.578526 1.641423 2.172603 1.930523 1.934047 1.509953 1.662109 1.860971 1.627052 2.408932 1.988785 1.816719 2.315930 1.879517 1.609386 1.981089 2.333328 1.956856 2.340179 2.256559 1.686593 1.997868 1.622044 1.867527 1.952232 1.980061 1.931176 2.769114 2.730635 2.023901 2.369957 2.760379 2.291369 2.328592 2.593360 2.295325 2.420662 2.361041 2.338058 2.560651 2.734970 2.877876 2.882732 3.016170 2.794410 3.016546 2.768158 2.986711 2.801696 2.997447 2.690937 2.873443 2.873983 2.728682 2.970540 2.463916 2.654424 2.588772 2.736281 2.793154 2.721735 2.683017 2.532085 2.654260 2.913532 2.730782 2.694599 2.670662 2.755152 2.809897 2.692964 2.694432 2.669873 2.824210 2.792022 3.137984 3.337952 5.380315 5.415564 5.455777 57.405688 57.395553 57.396524 57.391523 57.392715 57.405310 57.408884 57.403081 57.392621 57.389085 57.398717 57.385387 80.073115 105.843317 105.840850 105.840303 7.444123273666D+02 PT6758.400S 2017-07-12T16:07:42.000+02:00 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 28 29 30 31 32 33 34 35 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 H H H H H H H H -0.277196 -0.276741 -0.261565 -0.257078 -0.574267 0.654991 -0.399748 -0.615728 -0.616309 0.285521 0.286537 -0.030648 -0.648509 -0.530333 -0.530258 -0.532507 0.233403 0.200143 0.229567 0.198843 0.264277 0.258896 0.246530 0.191844 0.230701 0.228145 0.211504 0.233859 0.231138 0.233236 0.212469 0.231360 0.231475 0.231009 0.225435 0.00000 -9.95782 -9.95470 -9.93916 -9.93693 -9.93182 -9.91559 -9.91327 -9.90757 -9.89676 -9.89665 -9.89469 -0.96432 -0.94824 -0.93683 -0.81419 -0.77371 -0.70541 -0.68166 -0.65691 -0.63658 -0.61272 -0.61092 -0.58643 -0.54826 -0.53689 -0.51325 -0.46628 -0.45442 -0.44401 -0.43059 -0.42182 -0.41191 -0.40590 -0.39964 -0.39270 -0.39028 -0.38300 -0.37907 -0.37466 -0.36826 -0.35475 -0.34194 -0.33346 -0.32299 -0.31576 -0.30869 -0.29924 -0.29719 -0.29206 -0.27198 -0.24870 -0.23220 -0.21711 -0.19695 -0.18966 -0.16223 -0.03297 -0.02824 0.02410 0.05598 0.06299 0.06722 0.08354 0.09713 0.10750 0.11417 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1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85941 0.94234 0.90761 1.24216 1.08983 1.09464 0.38396 0.31530 0.32465 1.13233 0.85941 0.94066 0.91589 1.25606 1.09790 1.07131 0.40186 0.31869 0.31122 1.13233 0.85943 0.93791 0.92485 0.96143 1.35053 1.11264 0.19644 0.46725 0.37050 1.15936 0.83105 0.83524 0.74519 0.89427 1.14438 1.00136 0.09377 0.35257 0.23353 1.17425 0.81415 0.72194 0.69641 0.85871 0.94021 0.88068 0.10146 0.23247 0.14261 1.17441 0.81398 0.75588 0.39153 0.89525 0.91406 0.76832 -0.14007 -0.33782 0.17443 1.17438 0.81424 0.73456 0.61518 0.78857 0.94066 0.88406 0.02010 0.27866 0.12112 1.17433 0.81398 0.74460 0.58361 0.89261 0.93681 0.80560 0.18969 0.19292 0.25297 1.17433 0.81398 0.74513 0.58303 0.89089 0.93646 0.80623 0.19782 0.17903 0.25334 1.17444 0.81387 0.76614 0.35248 0.90850 0.79467 0.83122 -0.07753 -0.01205 0.19152 1.17443 0.81388 0.76588 0.34409 0.90272 0.79383 0.84016 -0.07450 -0.03041 0.19297 1.17435 0.81389 0.75450 0.38336 0.75924 0.93458 0.86245 0.01035 0.07505 0.21902 1.17429 0.81444 0.73331 0.67995 0.87856 0.93668 0.85811 0.16790 0.23280 0.15029 1.17437 0.81431 0.74757 0.69291 0.90827 0.96791 0.75079 0.17277 0.19920 0.09855 1.17437 0.81431 0.74672 0.69465 0.92943 0.96090 0.73619 0.18775 0.19350 0.09011 1.17438 0.81430 0.74670 0.69601 0.85553 0.96222 0.80538 0.14963 0.19334 0.12770 0.51099 0.25704 0.51334 0.28887 0.51583 0.26222 0.51286 0.28922 0.51149 0.22685 0.51182 0.23055 0.50661 0.24154 0.51092 0.29860 0.51305 0.26397 0.51304 0.26081 0.51295 0.27474 0.50773 0.22983 0.51431 0.25883 0.50906 0.23655 0.51283 0.26795 0.51420 0.25819 0.51002 0.23840 0.51216 0.25485 0.51448 0.26072 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 28 29 30 31 32 33 34 35 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 H H H H H H H H -0.292244 -0.305338 -0.313310 -0.290730 -0.562891 0.590024 -0.371530 -0.587119 -0.580257 0.256738 0.276960 0.013211 -0.626326 -0.526657 -0.527924 -0.525189 0.231971 0.197794 0.221957 0.197921 0.261655 0.257634 0.251852 0.190475 0.222982 0.226148 0.212314 0.262431 0.226855 0.254385 0.219218 0.227614 0.251587 0.232990 0.224797 0.00000 1.96864569e-01 -1.59331073e-01 7.48752112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5004 -0.4050 1.9031 2.0091 -82.7068 -96.0957 -94.9110 6.6869 0.1802 1.7740 8.5310 -4.8578 -3.6732 6.6869 0.1802 1.7740 58.8393 15.5554 -14.9132 20.5232 -19.5889 0.8073 19.7084 3.1074 18.3993 -10.3369 -4586.5659 -1403.5011 -460.7272 171.7620 -166.4107 13.0686 5.6139 -73.4638 9.9312 -1027.5986 -904.2016 -287.2187 51.0342 32.3519 7.0148 0 -748.0627185 9.185E-9 3.584E-4 6.3426155,-3.6116822,-2.7309334,4.9715808,0.1340093,1.318962 C01 [X(C12H19N1O3)] 0.1968646 -0.1593311 0.7487521 @ -0.000495813 0.000828929 0.000050619 0.000048367 -0.000281303 -0.000078381 -0.001518695 -0.000082898 -0.000829319 0.000309150 -0.000523096 0.000827394 0.000105252 -0.000044358 0.000314257 -0.000192394 0.000001923 0.000021432 -0.000753778 0.000199644 -0.000569507 -0.000061092 0.000018988 0.000108313 -0.000005349 -0.000019049 -0.000084291 0.000217969 -0.000940293 -0.000081630 -0.000300433 0.000341752 -0.000124804 0.001819578 0.000317221 0.000767086 0.000492805 0.000159231 -0.000606942 0.000149767 -0.000220452 0.000451369 -0.000310814 0.000117547 0.000484592 0.000604692 0.000208151 -0.000241646 0.000017638 -0.000000793 -0.000106543 -0.000020885 0.000027516 -0.000149294 0.000101484 0.000000645 0.000040434 0.000109002 -0.000099662 0.000074463 -0.000021423 0.000019457 -0.000010662 -0.000019060 -0.000021330 0.000016888 -0.000102246 0.000372018 -0.000079906 -0.000010153 -0.000052431 0.000074634 -0.000133902 -0.000110725 0.000086523 -0.000147975 0.000059144 -0.000005057 0.000039575 0.000023912 -0.000112404 0.000026775 -0.000010446 -0.000080068 -0.000065690 -0.000039375 -0.000048499 0.000128682 -0.000059650 -0.000105672 0.000033943 -0.000017161 -0.000087995 0.000016875 -0.000000347 -0.000002348 -0.000050047 -0.000115685 -0.000073984 -0.000020677 0.000032456 0.000077344 0.000008872 -0.000089482 0.000083603 206.1332999999999 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138365 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16253.inp" -scrdir="/scratch/" chk=000138365-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 000138365 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 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 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 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 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 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| 0.001833 0.000365 0.103583 0.029247 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.581739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.2742726221 198 460 198 61 61 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 35 35 35 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 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957177 0.000000 2.897827 2.893051 0.000000 6.986092 6.947146 7.973133 0.000000 4.958075 4.968553 5.796585 2.488492 0.000000 3.720287 3.727954 4.276026 3.843953 1.520624 0.000000 5.666131 5.656162 6.531786 1.477665 1.550510 2.549095 0.000000 4.234684 2.420189 3.763835 4.657169 2.549737 1.416730 3.377625 0.000000 2.408501 4.229954 3.753879 4.691815 2.552120 1.415290 3.388345 2.437691 0.000000 1.409987 3.758178 2.463701 6.008743 3.856868 2.463311 4.625684 2.828428 1.413468 0.000000 3.763172 1.415362 2.476678 5.972629 3.848008 2.455205 4.607341 1.409811 2.816425 2.450467 0.000000 2.486019 2.474867 1.422413 6.570690 4.374796 2.854476 5.144390 2.460060 2.454861 1.421963 1.422890 0.000000 7.961745 7.866605 8.917365 1.476383 3.839471 5.029674 2.484157 5.730887 5.796622 7.030907 6.966113 7.563749 0.000000 1.479029 5.437970 2.979282 7.905402 6.076901 4.806145 6.532868 5.137174 3.578596 2.458804 4.434135 3.082108 8.701224 0.000000 5.460997 1.480137 3.058488 7.749714 6.004496 4.750578 6.410714 3.529847 5.091844 4.424501 2.448406 3.093655 8.469954 5.551678 0.000000 3.760389 3.184270 1.483655 8.827935 6.486559 5.008088 7.453253 4.387740 4.601449 3.419426 3.128476 2.419533 9.899713 4.057099 3.594380 0.000000 5.795492 4.997557 6.283012 2.673422 1.105013 2.177015 2.159020 2.714645 3.420628 4.608386 4.103315 4.888840 4.053186 6.953982 6.143172 6.802199 0.000000 4.958721 5.800573 6.264866 2.728694 1.108586 2.165710 2.175404 3.412745 2.699677 4.091354 4.590716 4.873534 4.130959 6.186112 6.887053 6.890846 1.782481 0.000000 5.991572 5.173743 6.391209 2.102931 2.181787 2.787404 1.107683 3.150672 3.795037 4.825937 4.322482 5.061924 2.703077 6.721833 5.786650 7.348235 2.502699 3.089324 0.000000 5.169701 5.940155 6.355090 2.178416 2.189962 2.771433 1.119732 3.759873 3.147990 4.318147 4.773667 5.030154 2.811861 5.899292 6.550474 7.419237 3.086547 2.538312 1.785663 0.000000 5.329450 2.606610 4.629582 4.548623 2.778991 2.193544 3.469888 1.095062 3.441482 3.923134 2.155901 3.438795 5.571172 6.206238 3.712611 5.124883 2.541187 3.766805 3.033710 4.110457 0.000000 2.583514 5.324879 4.615573 4.613180 2.782243 2.191495 3.490535 3.441335 1.095228 2.154521 3.911292 3.432569 5.694076 3.768499 6.158239 5.449223 3.768967 2.524041 4.152239 3.057169 4.366411 0.000000 7.014281 7.508804 8.306971 1.029730 2.676712 4.111872 2.084197 5.127559 4.780268 6.168130 6.434951 6.896632 2.090960 8.023223 8.402601 9.107233 2.930645 2.478956 2.975110 2.546364 5.135078 4.495474 0.000000 7.780149 8.202271 8.943593 2.190795 4.262604 5.288511 2.813107 6.096060 5.815946 6.992104 7.216864 7.639654 1.117959 8.391221 8.694402 10.035684 4.719763 4.462313 3.106338 2.680689 6.103539 5.595787 2.582194 0.000000 8.913645 8.813556 9.936815 2.120359 4.608218 5.926837 3.426298 6.646605 6.715714 8.002665 7.934958 8.562553 1.104394 9.709794 9.473643 10.866475 4.675879 4.759614 3.705876 3.813717 6.416080 6.545562 2.399930 1.800913 0.000000 8.244180 7.555347 8.857780 2.116389 4.155334 5.185737 2.759395 5.627532 6.083527 7.208275 6.814401 7.548780 1.105874 8.899459 8.043993 9.855709 4.249141 4.694010 2.511018 3.194446 5.327724 6.163112 2.986027 1.792061 1.782910 0.000000 2.129890 5.681751 3.572449 7.496431 5.947519 4.795311 6.139806 5.197550 3.636202 2.781866 4.640623 3.461031 8.133741 1.107705 5.666787 4.851251 6.896283 6.109973 6.289621 5.384573 6.225555 3.752415 7.665955 7.722353 9.161476 8.308656 0.000000 2.137517 4.941271 2.257516 8.439186 6.513402 5.114608 7.008010 5.143075 4.068531 2.746545 4.178597 2.826155 9.238908 1.102537 4.879622 3.340463 7.289797 6.761845 7.048552 6.476158 6.160475 4.498767 8.652870 8.996660 10.277819 9.323972 1.812497 0.000000 2.061253 6.439499 3.830565 8.684238 6.880790 5.683313 7.371997 6.120076 4.363012 3.338615 5.443571 4.057146 9.488184 1.100865 6.572838 4.683235 7.782328 6.850341 7.657629 6.686235 7.204149 4.349735 8.704407 9.123222 10.462662 9.767100 1.806437 1.812736 0.000000 4.954038 2.141155 2.361785 8.262722 6.425723 5.044251 6.850999 4.014334 5.077731 4.149458 2.730981 2.829551 8.988844 4.824229 1.104075 3.036651 6.714553 7.209565 6.329038 6.828893 4.443789 6.089838 8.850681 9.099661 10.029371 8.639512 5.001230 4.024891 5.792500 0.000000 5.742638 2.130383 3.717872 7.255837 5.805027 4.693039 5.947405 3.539548 5.135003 4.651570 2.766394 3.506644 7.815464 5.771271 1.107105 4.519840 5.980159 6.763619 5.201885 6.061155 3.621285 6.158973 7.993914 8.003986 8.832474 7.304164 5.672666 5.210424 6.841568 1.810184 0.000000 6.446016 2.064689 3.860955 8.560989 6.846685 5.656882 7.286549 4.343979 6.089662 5.429097 3.336367 4.052394 9.273775 6.532417 1.100800 4.069807 6.852443 7.752795 6.605909 7.517885 4.334213 7.171192 9.242993 9.569894 10.241909 8.779652 6.704056 5.783581 7.516498 1.813359 1.806396 0.000000 4.540669 2.536806 2.135408 8.707752 6.381248 4.969052 7.382537 4.100965 4.874887 3.900914 2.874683 2.703239 9.795437 4.969509 3.119255 1.105224 6.525412 6.890469 7.181314 7.505958 4.637653 5.825432 9.050397 10.044300 10.733302 9.673640 5.660848 4.282425 5.686342 2.860201 4.142453 3.397629 0.000000 3.453716 3.865396 2.133424 8.788205 6.362353 4.950077 7.472676 4.573177 4.407729 3.307016 3.531707 2.702070 9.953809 4.017907 4.531820 1.105649 6.694182 6.598781 7.525157 7.433687 5.376128 5.120483 8.945222 10.093429 10.875036 10.025435 4.940766 3.525544 4.481035 4.055651 5.405433 5.048669 1.813238 0.000000 4.393720 3.966726 2.072965 9.846155 7.541346 6.045518 8.445074 5.409155 5.561933 4.283947 4.086477 3.325496 10.870133 4.375929 4.043820 1.101061 7.882526 7.945855 8.303931 8.350813 6.124205 6.363930 10.140953 10.958735 11.860322 10.798283 5.200710 3.488256 4.869200 3.294970 4.997173 4.374718 1.811231 1.808852 0.000000 C12H19NO3 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 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:13,14,15,16,5,7,9,8,6,10,11,12,4,1,2,3/E:(2,3)(7,8)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:35OOONCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s9;s2s8;s3s10s11;s4;s1;s2;s3;s5;s5;s7;s7;s8;s9;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7867890 0.2565434 0.2125646 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= 9045 NPrTT= 45543 LenC2= 8072 LenP2D= 26033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.817188110711 -747.880430116330 -0.063242005619 -748.028446239823 -0.148016123493 -748.048651352588 -0.020205112764 -748.061617220570 -0.012965867983 -748.062691989401 -0.001074768831 -748.062722249201 -0.000030259800 -748.062730057417 -0.000007808216 -748.062737111610 -0.000007054193 -748.062737274427 -0.000000162817 -748.062737404661 -0.000000130234 -748.062737481982 -0.000000077321 -748.062737491731 -0.000000009748 -748.062737492027 -0.000000000296 -748.062737492054 -0.000000000027 -748.062737492062 -0.000000000008 -748.062737492 16 7.444121585264e+02 -3.978822585820e+03 1.370073417180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.72D+02 6.37D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 8.76D+01 1.41D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 2.72D-01 5.19D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 1.15D-04 8.40D-04. 55 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 7.15D-09 5.45D-06. 4 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 3.18D-13 4.08D-08. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 3.17D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.402 0.371 155.427 -9.556 -0.705 104.911 300.387 -0.892 290.469 -31.854 -0.195 169.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.300S 2017-07-12T16:15:48.000+02:00 -18.78185 -18.77790 -18.77511 -13.97599 -9.95867 -9.95782 -9.95470 -9.93916 -9.93693 -9.93182 -9.91559 -9.91328 -9.90757 -9.89677 -9.89666 -9.89469 -0.96433 -0.94824 -0.93683 -0.81419 -0.77371 -0.70542 -0.68166 -0.65692 -0.63658 -0.61273 -0.61093 -0.58643 -0.54826 -0.53690 -0.51326 -0.46629 -0.45442 -0.44401 -0.43059 -0.42182 -0.41191 -0.40590 -0.39964 -0.39270 -0.39028 -0.38300 -0.37907 -0.37466 -0.36826 -0.35476 -0.34194 -0.33346 -0.32299 -0.31576 -0.30869 -0.29924 -0.29719 -0.29207 -0.27198 -0.24871 -0.23221 -0.21711 -0.19695 -0.18966 -0.16223 -0.03297 -0.02825 0.02410 0.05598 0.06299 0.06722 0.08354 0.09713 0.10750 0.11416 0.11918 0.12373 0.13060 0.13384 0.14119 0.14841 0.15447 0.15972 0.16502 0.16918 0.17171 0.17411 0.17769 0.18148 0.18509 0.18660 0.19346 0.19696 0.20260 0.20859 0.22044 0.22877 0.23136 0.23536 0.24007 0.24872 0.25458 0.27034 0.27299 0.28023 0.28697 0.29683 0.30313 0.31395 0.31652 0.32373 0.32673 0.33352 0.34448 0.35175 0.36277 0.38023 0.38751 0.39912 0.40528 0.41101 0.41790 0.42476 0.43582 0.44428 0.46655 0.47813 0.49413 0.49979 0.52690 0.52948 0.56545 0.56826 0.57570 0.59373 0.60977 0.61938 0.64543 0.64849 0.72139 0.74485 0.75644 0.76999 0.77358 0.81207 0.81710 0.83803 0.84702 0.86802 0.88544 0.90034 0.90906 0.91984 0.92493 0.93950 0.96096 0.97073 0.99275 0.99546 1.02069 1.02668 1.03892 1.06540 1.06748 1.07689 1.08809 1.10386 1.11148 1.11927 1.12582 1.13022 1.14547 1.16811 1.17659 1.17776 1.18919 1.20024 1.20710 1.21492 1.31574 1.32272 1.41107 1.50286 1.71246 1.74752 1.77650 22.31074 22.51780 22.52436 22.53234 22.53719 22.56149 22.58939 22.61012 22.66740 22.67860 22.71036 22.79804 31.50001 41.54418 41.56194 41.57854 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 28 29 30 31 32 33 34 35 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 H H H H H H H H -0.292261 -0.305361 -0.313273 -0.290733 -0.562913 0.589890 -0.371522 -0.587180 -0.580162 0.256822 0.277062 0.013109 -0.626317 -0.526633 -0.527914 -0.525210 0.231986 0.197811 0.221952 0.197925 0.261664 0.257604 0.251854 0.190472 0.222982 0.226141 0.212307 0.262431 0.226850 0.254386 0.219219 0.227615 0.251590 0.233009 0.224799 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 -0.292261 -0.305361 -0.313273 -0.038879 -0.133116 0.589890 0.048355 -0.325517 -0.322558 0.256822 0.277062 0.013109 0.013278 0.174956 0.173305 0.184186 0.00000 -2.26883500e-01 1.68546373e-01 7.38228357e-01 1.98401864e+02 3.70538668e-01 1.55427376e+02 -9.55637331e+00 -7.04999562e-01 1.04910509e+02 -6.6686 -3.2458 -0.0007 -0.0005 0.0005 12.4460 30.7653 43.4858 61.3218 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5845 43.4310 61.2071 79.1299 83.3317 87.2412 95.7087 113.1381 143.2250 152.3387 162.4959 164.8291 203.7019 209.8175 231.8915 243.2193 267.4129 278.2281 299.3298 325.0726 361.9155 379.5801 438.0758 471.9871 515.7652 571.9445 590.3463 639.8219 644.3974 679.5553 733.6272 764.2768 803.8022 867.3357 879.9545 892.0050 902.6296 943.0723 963.7615 1005.1417 1011.1420 1031.3780 1049.9173 1106.6601 1111.2376 1111.9037 1112.3441 1116.0525 1124.6086 1151.4512 1156.4783 1158.5020 1159.9391 1182.8661 1207.4867 1216.5131 1275.3813 1287.2767 1311.1512 1358.9275 1363.4055 1397.8512 1419.0377 1435.7781 1436.2584 1439.4556 1449.3913 1454.8110 1457.1922 1459.7130 1464.9194 1467.0439 1475.0487 1476.6388 1485.1353 1487.5714 1488.9978 1497.3153 1571.6596 1608.5113 2857.6867 2875.7946 2969.8680 2970.8179 2974.4793 2982.8536 3007.6547 3015.2026 3058.5433 3068.6731 3073.5055 3075.8696 3077.5909 3117.1206 3120.0506 3123.9689 3147.9488 3152.4315 3435.3484 3.5523 3.5743 2.9091 3.2209 1.7226 2.5113 3.0882 2.5747 1.8544 1.2325 1.0923 1.4772 2.5685 2.7715 2.0980 2.0695 3.6697 4.7111 3.5493 4.5925 4.4482 4.4194 4.3547 4.9386 5.0234 5.3015 4.9672 2.9067 4.0797 1.6309 3.9700 4.0638 1.1734 5.3187 1.6759 1.5089 6.6759 9.2631 2.1223 3.3424 2.6212 3.6730 2.3871 1.2813 1.3184 2.4419 1.2614 1.2739 1.8381 1.3557 1.4279 2.3156 1.6434 1.9341 1.4609 1.5228 1.1816 1.5139 4.0360 3.9021 1.6364 1.9561 1.2602 1.2435 1.1471 1.5646 1.2143 1.2852 1.0624 1.0677 1.8688 1.0724 1.0919 1.0584 1.0540 1.0568 1.0659 1.0679 7.4597 7.0899 1.0703 1.0567 1.0326 1.0335 1.0298 1.0647 1.0848 1.0753 1.1003 1.1025 1.1054 1.0998 1.0980 1.1029 1.1030 1.1042 1.0914 1.0925 1.0743 0.0018 0.0040 0.0064 0.0119 0.0070 0.0113 0.0167 0.0194 0.0224 0.0169 0.0170 0.0236 0.0628 0.0719 0.0665 0.0721 0.1546 0.2149 0.1874 0.2859 0.3433 0.3752 0.4924 0.6482 0.7873 1.0218 1.0199 0.7011 0.9981 0.4437 1.2589 1.3986 0.4467 2.3574 0.7646 0.7074 3.2047 4.8540 1.1614 1.9896 1.5790 2.3020 1.5504 0.9245 0.9592 1.7787 0.9196 0.9349 1.3697 1.0590 1.1251 1.8311 1.3027 1.5944 1.2550 1.3278 1.1324 1.4781 4.0880 4.2456 1.7922 2.2519 1.4951 1.5104 1.3942 1.9101 1.5029 1.6026 1.3291 1.3404 2.3629 1.3598 1.3997 1.3597 1.3696 1.3778 1.3924 1.4106 10.8565 10.8079 5.1497 5.1491 5.3661 5.3742 5.3683 5.5813 5.7818 5.7600 6.0645 6.1167 6.1523 6.1303 6.1274 6.3139 6.3264 6.3491 6.3724 6.3965 7.4701 0.2452 2.0424 2.8639 0.1192 4.1689 2.1008 11.3328 2.6603 0.8783 0.8449 0.0453 2.4226 5.1518 3.7152 8.7757 3.3984 7.0223 0.5940 8.3006 1.7977 0.7138 12.2262 1.3621 1.8410 1.3953 15.7040 3.8946 52.8775 20.4114 56.5523 9.1119 7.6739 0.1162 7.3701 46.4771 4.4470 30.9414 58.9605 1.5615 48.6450 62.6353 52.3560 90.4391 5.4407 13.8303 14.8641 6.9160 3.1878 46.8993 1.4052 6.3157 33.3551 14.2044 38.2739 11.0012 9.6209 12.5047 32.4996 85.0939 10.3817 4.1110 49.4375 3.0014 22.2103 3.2672 18.4499 36.3970 35.6696 16.6280 1.1582 33.2030 8.5339 3.3136 2.9281 17.1299 28.0630 13.0368 7.3529 82.7045 49.9736 76.3317 170.3481 56.5031 122.4964 50.3350 24.2361 35.5518 48.6812 25.7106 27.4855 21.6181 43.0526 31.9416 26.6898 24.1986 17.4291 5.8195 2.4685 1.5829 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 1 1 1 1 1 1 1 1 0.09 -0.02 0.03 -0.09 -0.02 -0.04 0.01 0.03 0.01 0.00 0.09 0.01 0.00 -0.15 -0.01 0.00 -0.11 -0.02 -0.01 0.06 0.00 -0.05 -0.09 -0.03 0.04 -0.09 0.00 0.05 -0.04 0.01 -0.05 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.27 0.03 0.14 -0.01 0.06 -0.11 -0.02 -0.05 -0.02 0.10 0.01 0.01 -0.24 0.12 -0.01 -0.23 -0.15 0.04 0.12 0.11 -0.06 0.13 -0.12 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