Gaussian 09 GINC-KIMIK2070 CBGUSER 000090334 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24776.inp" -scrdir="/scratch/" chk=000090334.chk nprocshared=4 mem=3GB #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 000090334 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 14 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 15.9949146 14.0030740 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 0 2 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 5 6 9 15 9 26 27 5 7 8 16 17 9 12 10 18 11 19 13 21 13 22 14 20 23 15 24 25 1.4223 1.3701 1.352 1.3519 1.4175 1.0133 1.0132 1.4916 1.3949 1.395 1.096 1.0919 1.3793 1.3847 1.3949 1.0866 1.3948 1.0865 1.395 1.0861 1.3948 1.0861 1.3904 1.0858 1.0861 1.3857 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 9 26 5 5 7 1 1 1 4 4 16 1 1 9 4 4 10 4 4 11 2 2 3 7 7 13 8 8 13 6 6 14 10 10 11 12 12 15 2 2 14 1 2 3 3 3 4 4 4 5 5 5 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 6 15 26 27 27 7 8 8 4 16 17 16 17 17 9 12 12 10 18 18 11 19 19 3 6 6 13 21 21 13 22 22 14 20 20 11 23 23 15 24 24 14 25 25 116.7713 116.3652 117.6315 116.2174 117.1865 119.9995 120.0038 119.9967 109.3906 107.4352 114.6287 108.7745 109.3114 107.1303 121.8318 119.4282 118.74 119.9926 120.7831 119.2241 120.0091 121.6935 118.2847 118.029 123.6318 118.3392 120.0075 120.0048 119.9877 120.0005 120.017 119.9818 119.3167 120.9486 119.7342 119.9935 119.9997 120.0067 117.9066 121.0123 121.081 124.0396 115.1731 120.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 15 15 9 9 26 26 27 27 7 7 7 8 8 8 5 5 8 8 5 5 7 7 1 1 12 12 1 1 9 9 4 4 18 18 4 4 19 19 7 7 21 21 8 8 22 22 6 6 20 20 12 12 24 24 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 6 6 9 9 15 15 9 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 4 16 17 9 12 3 6 14 25 2 6 2 6 1 16 17 1 16 17 10 18 10 18 11 19 11 19 2 3 2 3 14 20 14 20 13 21 13 21 13 22 13 22 11 23 11 23 10 23 10 23 15 24 15 24 2 25 2 25 -88.2141 153.8705 34.9496 -60.0267 119.9943 -179.9916 -0.0011 -0.0102 179.9886 145.6011 -34.3899 -0.7685 179.2405 149.9889 -92.937 23.7273 -30.0034 87.0706 -156.265 -179.9891 0.1206 0.0032 -179.8871 179.9972 -1.3231 0.0048 178.6845 -179.9709 0.0196 0.0082 179.9987 179.9753 0.2336 -0.0044 -179.7461 -0.0139 -179.9631 179.8781 -0.0711 -0.0022 179.6959 -178.7265 0.9716 0.0165 -179.9106 179.9657 0.0386 -0.0085 179.9186 -179.7067 0.2204 -0.0058 -179.9363 179.7391 -0.1914 0.0137 -179.985 179.9441 -0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6098 LenP2D= 20775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.65D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00374 0.01292 0.01445 0.01626 0.01642 0.02103 0.02143 0.02156 0.02157 0.02158 0.02158 0.02161 0.02173 0.02188 0.02244 0.02274 0.02298 0.02329 0.02413 0.02603 0.03113 0.06142 0.06753 0.11629 0.14270 0.14836 0.15591 0.15861 0.15995 0.15997 0.16000 0.16007 0.16013 0.16028 0.16124 0.19634 0.21997 0.22014 0.22039 0.22628 0.23423 0.23857 0.24070 0.24953 0.25311 0.27954 0.33007 0.34168 0.34710 0.35179 0.35218 0.35265 0.35268 0.35292 0.35332 0.35481 0.35592 0.38121 0.41935 0.42293 0.42615 0.43700 0.45156 0.45463 0.45576 0.46118 0.46487 0.46644 0.47420 0.48199 0.48756 0.52234 0.53976 0.55406 RFO step: Lambda=-4.40056465D-08. 1 2 3 0.00201174 0.00000187 0.00000000 0.00000195 0.00000172 0.00000172 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 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 2.85066 2.68847 2.58470 2.58069 2.61457 1.92192 1.92190 2.85986 2.67744 2.68263 2.08468 2.09287 2.71348 2.64979 2.67234 2.07258 2.66694 2.07227 2.67115 2.07042 2.67647 2.07072 2.68369 2.06790 2.07082 2.66565 2.06676 2.07147 2.00371 2.05647 2.07897 2.06461 2.11500 2.10723 2.09873 2.07714 1.97332 1.78752 1.89839 1.94673 1.93954 1.91204 2.05490 2.14740 2.07962 2.10499 2.08592 2.09226 2.10392 2.08276 2.09647 2.06115 2.12931 2.09272 2.09421 2.09294 2.09603 2.09533 2.09389 2.09396 2.07617 2.08479 2.12222 2.09077 2.09669 2.09573 2.06345 2.11404 2.10569 2.16095 2.01319 2.10901 -1.27637 2.90972 0.88694 -1.70228 1.49398 -3.12734 0.01016 0.01439 -3.13602 2.95679 -0.18080 0.04877 -3.08882 1.88973 -2.38998 -0.25084 -1.23787 0.76561 2.90474 -3.13116 0.00482 -0.00339 3.13259 3.12714 -0.00473 -0.00070 -3.13257 -3.11710 0.02032 -0.02798 3.10945 3.10731 -0.03123 0.02112 -3.11742 0.00421 -3.14057 -3.13174 0.00666 0.00395 3.14102 3.13574 -0.01037 -0.00093 -3.14155 -3.13933 0.00324 -0.00312 3.13750 -3.14020 0.00043 0.00155 -3.14072 3.14002 -0.00225 -0.02039 3.13048 3.12188 -0.01044 -0.00009 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00009 0.00000 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00001 0.00002 -0.00008 -0.00006 -0.00004 0.00003 0.00000 -0.00006 0.00010 0.00005 0.00002 -0.00007 -0.00002 0.00009 -0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00031 0.00026 0.00021 0.00198 0.00198 0.00017 0.00007 0.00007 -0.00006 -0.00023 -0.00013 0.00016 0.00026 -0.00027 -0.00017 -0.00023 -0.00027 -0.00017 -0.00023 -0.00006 -0.00007 -0.00006 -0.00007 0.00005 0.00008 0.00004 0.00008 -0.00010 -0.00020 -0.00010 -0.00020 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00006 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00013 0.00018 0.00011 0.00016 -0.00017 -0.00003 -0.00022 -0.00009 -0.00018 0.00005 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00029 -0.00027 -0.00031 0.00045 0.00033 -0.00005 0.00014 -0.00027 0.00028 0.00009 -0.00009 0.00008 -0.00011 -0.00055 -0.00052 -0.00056 -0.00067 -0.00064 -0.00068 -0.00007 -0.00011 0.00005 0.00001 0.00015 0.00008 0.00003 -0.00004 -0.00015 0.00003 -0.00004 0.00014 0.00019 -0.00008 0.00007 -0.00020 -0.00012 0.00001 -0.00008 0.00005 -0.00004 -0.00012 0.00003 -0.00004 0.00011 0.00021 -0.00003 0.00008 -0.00003 -0.00013 0.00005 -0.00006 -0.00019 -0.00018 0.00009 0.00010 0.00030 -0.00029 0.00029 -0.00030 -0.00024 0.00014 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00006 0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00008 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00042 -0.00001 0.00003 -0.00005 -0.00006 -0.00005 0.00004 0.00001 -0.00011 0.00016 0.00010 0.00000 -0.00009 -0.00003 0.00014 -0.00022 0.00008 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00011 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00010 0.00243 0.00231 0.00012 0.00021 -0.00020 0.00023 -0.00015 -0.00023 0.00024 0.00016 -0.00081 -0.00069 -0.00079 -0.00094 -0.00081 -0.00091 -0.00013 -0.00018 -0.00001 -0.00006 0.00019 0.00016 0.00008 0.00004 -0.00025 -0.00017 -0.00014 -0.00006 0.00019 -0.00006 0.00007 -0.00018 -0.00009 0.00000 -0.00004 0.00005 -0.00004 -0.00011 0.00000 -0.00007 0.00012 0.00018 0.00003 0.00008 -0.00006 -0.00011 0.00001 -0.00005 -0.00006 0.00000 0.00019 0.00026 0.00013 -0.00032 0.00007 -0.00038 2.85042 2.68862 2.58472 2.58069 2.61454 1.92192 1.92192 2.85993 2.67747 2.68261 2.08469 2.09289 2.71350 2.64971 2.67232 2.07258 2.66695 2.07228 2.67117 2.07042 2.67645 2.07072 2.68371 2.06792 2.07083 2.66566 2.06676 2.07147 2.00330 2.05646 2.07900 2.06456 2.11494 2.10719 2.09877 2.07715 1.97320 1.78768 1.89849 1.94673 1.93945 1.91201 2.05504 2.14718 2.07970 2.10497 2.08590 2.09230 2.10392 2.08271 2.09651 2.06115 2.12925 2.09278 2.09422 2.09296 2.09601 2.09531 2.09389 2.09397 2.07615 2.08471 2.12233 2.09078 2.09667 2.09573 2.06343 2.11405 2.10570 2.16098 2.01318 2.10899 -1.27635 2.90970 0.88684 -1.69984 1.49629 -3.12721 0.01037 0.01419 -3.13579 2.95664 -0.18103 0.04901 -3.08866 1.88892 -2.39066 -0.25163 -1.23880 0.76480 2.90383 -3.13129 0.00464 -0.00340 3.13253 3.12734 -0.00457 -0.00062 -3.13253 -3.11735 0.02016 -0.02812 3.10939 3.10751 -0.03128 0.02119 -3.11760 0.00413 -3.14057 -3.13178 0.00671 0.00391 3.14092 3.13574 -0.01044 -0.00081 -3.14138 -3.13930 0.00332 -0.00318 3.13739 -3.14019 0.00038 0.00149 -3.14072 3.14022 -0.00199 -0.02026 3.13016 3.12194 -0.01082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.006543 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.386813e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 5 6 9 15 9 26 27 5 7 8 16 17 9 12 10 18 11 19 13 21 13 22 14 20 23 15 24 25 1.5085 1.4227 1.3678 1.3656 1.3836 1.017 1.017 1.5134 1.4168 1.4196 1.1032 1.1075 1.4359 1.4022 1.4141 1.0968 1.4113 1.0966 1.4135 1.0956 1.4163 1.0958 1.4201 1.0943 1.0958 1.4106 1.0937 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 9 26 5 5 7 1 1 1 4 4 16 1 1 9 4 4 10 4 4 11 2 2 3 7 7 13 8 8 13 6 6 14 10 10 11 12 12 15 2 2 14 1 2 3 3 3 4 4 4 5 5 5 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 6 15 26 27 27 7 8 8 4 16 17 16 17 17 9 12 12 10 18 18 11 19 19 3 6 6 13 21 21 13 22 22 14 20 20 11 23 23 15 24 24 14 25 25 114.8044 117.8268 119.1162 118.2935 121.1807 120.7355 120.2484 119.0114 113.0626 102.4172 108.77 111.5395 111.1273 109.5518 117.7371 123.0367 119.1535 120.6072 119.5147 119.8774 120.5455 119.3331 120.119 118.0952 122.0004 119.904 119.9894 119.9164 120.0939 120.0534 119.9708 119.9753 118.9559 119.4495 121.5944 119.7925 120.1312 120.0763 118.2269 121.1258 120.6473 123.8131 115.3475 120.8375 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 15 15 9 9 26 26 27 27 7 7 7 8 8 8 5 5 8 8 5 5 7 7 1 1 12 12 1 1 9 9 4 4 18 18 4 4 19 19 7 7 21 21 8 8 22 22 6 6 20 20 12 12 24 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 6 6 9 9 15 15 9 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 4 16 17 9 12 3 6 14 25 2 6 2 6 1 16 17 1 16 17 10 18 10 18 11 19 11 19 2 3 2 3 14 20 14 20 13 21 13 21 13 22 13 22 11 23 11 23 10 23 10 23 15 24 15 24 2 25 2 -73.1306 166.7147 50.818 -97.5333 85.5985 -179.1832 0.5822 0.8246 -179.6805 169.4115 -10.359 2.7944 -176.9761 108.2737 -136.9355 -14.3722 -70.9246 43.8662 166.4296 -179.4021 0.2762 -0.194 179.4842 179.172 -0.2708 -0.04 -179.4828 -178.5968 1.1645 -1.6029 178.1584 178.036 -1.7891 1.21 -178.6151 0.2415 -179.9414 -179.4356 0.3815 0.2263 179.9673 179.6647 -0.5943 -0.0533 -179.9977 -179.8702 0.1854 -0.179 179.7655 -179.9199 0.0245 0.089 -179.95 179.9101 -0.1288 -1.1685 179.3631 178.8703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656443 0.000000 2.776079 2.374539 0.000000 2.378363 5.057062 4.165753 0.000000 1.422326 4.274602 2.909586 1.491599 0.000000 1.370123 2.407476 2.401679 3.129437 2.378194 0.000000 3.626073 5.659676 4.773545 1.394879 2.500225 4.157847 0.000000 2.745025 5.649390 5.119006 1.394957 2.500345 3.484292 2.416030 0.000000 2.402736 1.351985 1.417532 3.964394 2.999491 1.379291 4.712420 4.634834 0.000000 4.745283 6.695556 6.088504 2.415962 3.782021 5.208427 1.394937 2.789603 5.870397 0.000000 4.111534 6.686932 6.362967 2.416108 3.782109 4.688386 2.789918 1.394796 5.808345 2.415993 0.000000 2.378854 2.795305 3.667118 3.721217 3.441002 1.384698 4.730613 3.628297 2.378346 5.497774 4.583945 0.000000 4.939323 7.153632 6.776573 2.789888 4.281487 5.429171 2.416262 2.415887 6.342590 1.395016 1.394823 5.435453 0.000000 3.645238 2.417653 4.146232 4.875807 4.609620 2.395015 5.683869 4.855193 2.728716 6.374712 5.648459 1.390428 6.359130 0.000000 4.087110 1.351930 3.594545 5.396490 4.892677 2.717019 6.050222 5.697181 2.297605 6.886399 6.578497 2.378416 7.124658 1.385670 0.000000 2.039204 5.137838 3.426751 2.116211 1.095989 3.239321 3.020775 2.978119 3.806036 4.261712 4.231539 4.338810 4.749013 5.565366 5.841062 0.000000 2.123629 3.876718 2.297787 2.120012 1.091939 2.591097 2.597143 3.362178 2.690178 3.975585 4.512693 3.782676 4.755627 4.718305 4.703655 1.760261 0.000000 4.000456 5.606919 4.498092 2.162855 2.720487 4.448150 1.086638 3.405993 4.696111 2.146331 3.876482 5.218636 3.395685 6.065823 6.192670 3.161897 2.392536 0.000000 2.468149 5.614294 5.154301 2.172277 2.736517 3.281012 3.411616 1.086461 4.581445 3.875569 2.135884 3.309154 3.388505 4.629137 5.588530 3.097910 3.740507 4.320948 0.000000 2.629378 3.881077 4.553098 3.683591 3.689749 2.154705 4.787454 3.185431 3.372670 5.370951 4.009449 1.085797 5.042473 2.147050 3.367633 4.490936 4.278305 5.468115 2.686172 0.000000 5.706335 7.353559 6.746405 3.400251 4.652861 6.097210 2.154234 3.875703 6.612823 1.086101 3.400152 6.409500 2.154124 7.176082 7.580597 5.098002 4.665733 2.468605 4.961624 6.351421 0.000000 4.752388 7.341877 7.183805 3.400454 4.653008 5.295250 3.876031 2.154254 6.516349 3.400158 1.086121 4.971975 2.153904 6.000198 7.080405 5.052249 5.466389 4.962586 2.453065 4.200834 4.296960 0.000000 5.991999 8.084600 7.826716 3.875967 5.367566 6.430668 3.400441 3.400145 7.347613 2.154234 2.154134 6.314472 1.086079 7.151756 7.962856 5.813457 5.820742 4.290391 4.280758 5.853165 2.480900 2.480738 0.000000 4.533329 3.390766 5.229808 5.595685 5.514538 3.385882 6.375356 5.365825 3.812279 6.888912 5.967081 2.158940 6.703723 1.083879 2.155361 6.469838 5.698353 6.851085 5.099261 2.487439 7.677248 6.156663 7.380296 0.000000 5.171136 2.062200 4.434795 6.402182 5.940733 3.801232 6.958891 6.696782 3.261443 7.727979 7.492940 3.374367 7.973932 2.153197 1.084962 6.897138 5.678862 7.054730 6.611671 4.282563 8.350513 7.963521 8.752446 2.500564 0.000000 2.545661 3.219113 1.013296 4.116077 2.679820 2.635122 4.866760 5.029849 2.090097 6.227767 6.355998 3.988814 6.866092 4.700106 4.342444 2.890736 2.287182 4.639572 4.960701 4.724684 6.946090 7.150205 7.944307 5.770992 5.243842 0.000000 3.787572 2.516635 1.013216 5.046396 3.838876 3.294939 5.490679 6.065524 2.074856 6.793581 7.266063 4.448992 7.581479 4.686039 3.859651 4.310037 3.078137 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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 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 -18.78582 -14.00407 -13.99063 -9.96879 -9.95634 -9.94647 -9.92396 -9.90953 -9.90740 -9.90191 -9.90110 -9.90066 -9.89998 -9.89949 -9.89699 -0.99326 -0.88579 -0.81504 -0.78765 -0.73950 -0.70747 -0.68074 -0.67712 -0.62764 -0.58342 -0.56581 -0.54866 -0.53394 -0.49205 -0.48063 -0.46571 -0.46094 -0.43597 -0.42152 -0.41462 -0.41101 -0.39615 -0.37988 -0.37494 -0.36618 -0.35569 -0.34051 -0.32841 -0.31619 -0.30508 -0.29572 -0.27735 -0.26270 -0.22902 -0.22794 -0.22099 -0.20492 -0.18488 -0.04779 -0.03581 -0.03398 -0.02183 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2.788578 2.359545 0.000000 2.520816 5.311547 4.816967 0.000000 1.508506 4.586719 3.545565 1.513375 0.000000 1.422679 2.452377 2.440701 3.137394 2.469877 0.000000 3.531213 5.401622 5.327131 1.416841 2.547440 3.670234 0.000000 3.204199 6.339157 5.856367 1.419586 2.543620 3.987941 2.444092 0.000000 2.446914 1.367766 1.383570 4.306338 3.371327 1.435910 4.665985 5.317702 0.000000 4.735468 6.479466 6.667354 2.459168 3.848322 4.805334 1.414140 2.825433 5.882258 0.000000 4.492353 7.276182 7.094142 2.458318 3.843086 5.047902 2.824075 1.411282 6.407964 2.448147 0.000000 2.483009 2.844738 3.709872 3.357583 3.310908 1.402206 3.604531 3.994008 2.447390 4.403026 4.722554 0.000000 5.128510 7.341038 7.447162 2.842061 4.355371 5.395943 2.448686 2.449443 6.653706 1.413510 1.416329 4.904524 0.000000 3.760205 2.449242 4.172776 4.601325 4.567879 2.431287 4.534018 5.306670 2.789402 5.189064 5.872265 1.420147 5.822489 0.000000 4.185725 1.365642 3.599287 5.397111 5.035125 2.766217 5.311846 6.302604 2.340857 6.150404 7.020420 2.429314 6.955627 1.410604 0.000000 2.051397 5.428530 4.001469 2.175582 1.103163 3.320284 3.368204 2.770865 4.122658 4.563276 4.139341 4.256090 4.872427 5.560958 5.993986 0.000000 2.139458 4.273364 3.173480 2.173727 1.107497 2.667630 2.657996 3.455239 3.151198 4.065320 4.624711 3.617178 4.869379 4.648684 4.864206 1.805895 0.000000 3.708630 4.917854 4.911691 2.177478 2.752491 3.614728 1.096762 3.438202 4.305280 2.178968 3.920810 3.690772 3.441602 4.401639 4.924984 3.662233 2.410200 0.000000 3.132401 6.610814 5.881578 2.177839 2.741765 4.166585 3.436366 1.096599 5.482438 3.922012 2.178858 4.342835 3.444086 5.732625 6.683547 2.620998 3.799967 4.341989 0.000000 2.726597 3.938863 4.597025 3.002951 3.362529 2.161584 3.329234 3.297301 3.440614 3.879273 3.846450 1.094284 4.112507 2.200592 3.436455 4.233361 3.915183 3.726957 3.674519 0.000000 5.604637 6.850833 7.255600 3.449308 4.724420 5.490632 2.178441 3.921044 6.427332 1.095616 3.442429 4.999312 2.179781 5.542336 6.430514 5.495345 4.751485 2.506919 5.017618 4.577258 0.000000 5.240155 8.152034 7.945192 3.449650 4.718901 5.867819 3.919851 2.176587 7.268776 3.441329 1.095777 5.496341 2.181179 6.647222 7.858666 4.864424 5.588524 5.016586 2.508978 4.531152 4.348589 0.000000 6.189719 8.253832 8.498400 3.937893 5.451200 6.393212 3.442578 3.442281 7.649832 2.180361 2.182310 5.771620 1.095833 6.568449 7.755065 5.948157 5.945364 4.347697 4.349499 4.927895 2.512964 2.512989 0.000000 4.669043 3.427822 5.265475 5.179910 5.398391 3.431907 4.968359 5.730769 3.882356 5.347107 6.058201 2.195156 5.882755 1.093684 2.181465 6.402978 5.539539 4.922467 6.221724 2.558794 5.587272 6.757754 6.476317 0.000000 5.280005 2.085260 4.443598 6.409247 6.097402 3.861737 6.194718 7.318925 3.310395 6.934457 7.951639 3.434893 7.780184 2.185554 1.096173 7.068624 5.859879 5.738508 7.738928 4.365181 7.086367 8.784736 8.507262 2.530034 0.000000 2.418768 3.273589 1.017037 4.541315 3.121020 2.625531 5.275741 5.470818 2.077983 6.644866 6.797408 4.013190 7.305693 4.754215 4.408925 3.322498 2.901704 4.998097 5.353331 4.728479 7.343364 7.590332 8.385804 5.838096 5.331692 0.000000 3.804437 2.529473 1.017027 5.780687 4.510552 3.352872 6.193664 6.860127 2.069428 7.530832 8.084885 4.512551 8.381639 4.734980 3.887416 4.931979 4.021801 5.669262 6.895152 5.472860 8.043643 8.951261 9.422409 5.803764 4.537851 1.771936 0.000000 1.1973487 0.3673208 0.3184364 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= 170 170 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6555 NPrTT= 33762 LenC2= 6079 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.103789960398 -648.175099386380 -0.071309425982 -648.300228477949 -0.125129091568 -648.308162443547 -0.007933965598 -648.319175140450 -0.011012696903 -648.320055723810 -0.000880583361 -648.320068508193 -0.000012784383 -648.320079462893 -0.000010954699 -648.320151162660 -0.000071699768 -648.320151217782 -0.000000055121 -648.320151437055 -0.000000219273 -648.320151510236 -0.000000073181 -648.320151527070 -0.000000016834 -648.320151527340 -0.000000000270 -648.320151527372 -0.000000000032 -648.320151527385 -0.000000000013 -648.320151527 16 6.461406564628e+02 -3.372605400137e+03 1.147014207833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99058366e-01 -2.83503332e-01 1.55050386e-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 7 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 0.009643973 -0.009167264 0.034941691 0.003722980 -0.004698111 -0.004205654 0.005513819 0.011856607 -0.003357160 0.002531841 -0.002813260 -0.001217943 -0.025133730 -0.015082699 -0.007426234 -0.012670412 0.023916159 0.006101457 -0.001803036 -0.004598199 -0.006920962 -0.003513069 0.008531190 0.010221000 0.019820145 -0.046653096 -0.015112309 -0.006848843 -0.003022887 -0.008852068 -0.003026066 0.007112583 0.005007975 -0.008167919 0.013426085 0.010429737 -0.010756679 0.007698538 -0.004564916 0.002172909 0.014451844 0.002186432 0.014975025 0.000543379 -0.015742377 0.001624094 -0.004664716 0.007781811 0.008275855 -0.002444280 -0.004887222 0.003812391 -0.005432725 -0.003378481 0.006257479 -0.001924931 0.003271108 -0.005913115 -0.000519938 0.003497550 -0.003304581 -0.001338769 -0.005738124 -0.001877364 0.005273428 0.003762879 -0.005218562 0.003898493 -0.002275919 0.001356596 0.006348346 -0.000420882 0.005403588 0.003513605 -0.004469078 -0.002642431 -0.003072721 0.004372520 0.005765113 -0.001136659 -0.003004830 0.046653096 0.010253787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.339667277992 -648.340267423043 -0.000600145051 -648.340267255677 0.000000167365 -648.340269891313 -0.000002635635 -648.340309305090 -0.000039413778 -648.340309384121 -0.000000079031 -648.340309524593 -0.000000140472 -648.340309598026 -0.000000073433 -648.340309607076 -0.000000009051 -648.340309607358 -0.000000000281 -648.340309607431 -0.000000000073 -648.340309607456 -0.000000000026 -648.340309607 12 6.450900933343e+02 -3.339122046886e+03 1.130987276588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.780780 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85936 0.94368 0.91727 1.06516 1.22367 1.12309 0.28350 0.38133 0.37589 1.15971 0.83042 0.88342 0.72765 1.05085 0.97210 0.91665 0.28015 0.04061 0.18844 1.15906 0.83136 0.81741 0.74608 1.05800 0.99444 1.10113 0.30781 0.24973 0.36633 1.17440 0.81402 0.75900 0.36854 0.84216 0.82935 0.91706 0.01732 0.04258 -0.22680 1.17443 0.81402 0.74195 0.71036 0.77419 0.86891 0.94090 0.08972 0.14169 0.22651 1.17435 0.81403 0.76169 0.31399 0.84288 0.90281 0.81193 0.04674 0.01527 0.12443 1.17442 0.81404 0.75488 0.54836 0.85302 0.82737 0.92417 0.17108 0.20351 0.12143 1.17441 0.81405 0.75378 0.55444 0.84286 0.82543 0.93854 0.11457 0.14964 0.19559 1.17441 0.81410 0.77400 0.27927 0.88105 0.84134 0.82889 0.19015 0.00490 0.15708 1.17442 0.81416 0.75634 0.51985 0.84168 0.82296 0.93863 0.09484 0.13152 0.12951 1.17442 0.81416 0.75595 0.52245 0.85020 0.82845 0.92458 0.14967 0.16550 0.04126 1.17441 0.81409 0.75882 0.52124 0.89353 0.89837 0.81741 0.13799 0.08493 0.15543 1.17443 0.81417 0.75659 0.53489 0.85432 0.83238 0.91183 0.18088 0.19497 -0.02076 1.17436 0.81421 0.75020 0.50972 0.86934 0.92051 0.83644 0.01137 0.15300 0.15474 1.17443 0.81423 0.76674 0.49598 0.89444 0.85180 0.83297 0.18103 0.12689 0.19507 0.51431 0.26233 0.51419 0.26919 0.51525 0.24635 0.51492 0.23971 0.51141 0.23124 0.51562 0.25461 0.51569 0.25540 0.51559 0.25370 0.51387 0.25858 0.51686 0.25035 0.48856 0.17973 0.48914 0.18964 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 N 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 -0.305327 -0.049982 -0.631338 0.462375 -0.482674 0.191864 -0.392269 -0.363300 0.054806 -0.223892 -0.226629 -0.256240 -0.233694 -0.193883 -0.333586 0.223359 0.216629 0.238408 0.245372 0.257347 0.229772 0.228906 0.230712 0.227554 0.232782 0.331709 0.321220 0.00000 -1.00044816e+00 -2.71564752e-01 5.23659030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5429 -0.6902 0.1331 2.6383 -90.1822 -76.5724 -85.7904 -6.7413 1.0218 -4.5439 -6.0006 7.6093 -1.6087 -6.7413 1.0218 -4.5439 -37.7649 -10.6849 0.2734 19.8244 15.2541 11.8220 -19.6836 5.4260 5.7114 -11.8950 -3476.1019 -729.7704 -546.3434 -4.0651 138.5332 104.6157 74.4515 109.7367 107.1207 -583.5257 -624.6506 -213.6217 -12.1952 35.9317 57.8404 0 -648.3403096 8.531E-9 2.109E-5 -4.4612712,5.6573213,-1.1960501,-5.0119546,0.7596644,-3.378287 C01 [X(C12H12N2O1)] -1.0004482 -0.2715648 0.0523659 @ -0.000084822 -0.000035023 0.000032716 0.000005043 0.000017533 -0.000018667 -0.000007912 0.000034916 -0.000002016 0.000004767 0.000022492 0.000007181 0.000092270 0.000020276 0.000034786 -0.000000412 0.000046534 -0.000048140 -0.000011094 0.000000006 -0.000021899 -0.000002240 -0.000007424 -0.000005436 0.000012713 -0.000068626 0.000013310 0.000013181 -0.000014094 -0.000003948 -0.000004580 0.000006974 -0.000011381 0.000004220 -0.000010478 0.000014411 -0.000001768 0.000001410 0.000011795 -0.000010057 0.000002217 -0.000020919 0.000015253 -0.000009158 0.000026495 -0.000001697 -0.000007165 0.000001717 -0.000003064 0.000001006 -0.000007067 0.000006974 -0.000001665 0.000005964 0.000004871 0.000001381 0.000001959 -0.000015841 -0.000003189 0.000004172 -0.000002981 -0.000000619 -0.000001795 -0.000002574 -0.000002062 -0.000000932 -0.000004344 -0.000006499 -0.000006140 0.000001082 0.000003090 0.000001757 -0.000004697 -0.000000051 -0.000008752 -0.000008855 0.000002352 -0.000006124 0.000006564 0.000005866 0.000006954 188.1411999999999 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000090334 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25628.inp" -scrdir="/scratch/" chk=000090334-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 000090334 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 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000130 0.000037 0.103835 0.033287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.858131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.7043448607 174 408 174 53 53 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717505 0.000000 2.788578 2.359545 0.000000 2.520816 5.311547 4.816967 0.000000 1.508506 4.586719 3.545565 1.513375 0.000000 1.422679 2.452377 2.440702 3.137393 2.469878 0.000000 3.531213 5.401622 5.327132 1.416841 2.547440 3.670233 0.000000 3.204199 6.339157 5.856367 1.419586 2.543619 3.987940 2.444091 0.000000 2.446914 1.367766 1.383570 4.306338 3.371327 1.435910 4.665985 5.317701 0.000000 4.735468 6.479465 6.667354 2.459168 3.848322 4.805333 1.414140 2.825433 5.882258 0.000000 4.492353 7.276182 7.094142 2.458318 3.843086 5.047902 2.824075 1.411283 6.407964 2.448147 0.000000 2.483008 2.844738 3.709873 3.357583 3.310908 1.402206 3.604531 3.994007 2.447390 4.403026 4.722554 0.000000 5.128509 7.341037 7.447162 2.842061 4.355370 5.395942 2.448686 2.449443 6.653706 1.413511 1.416329 4.904524 0.000000 3.760205 2.449242 4.172776 4.601325 4.567880 2.431286 4.534018 5.306670 2.789402 5.189064 5.872266 1.420147 5.822489 0.000000 4.185725 1.365642 3.599288 5.397112 5.035126 2.766218 5.311847 6.302604 2.340858 6.150404 7.020420 2.429315 6.955627 1.410603 0.000000 2.051398 5.428530 4.001469 2.175582 1.103162 3.320284 3.368204 2.770865 4.122658 4.563276 4.139341 4.256089 4.872427 5.560959 5.993986 0.000000 2.139459 4.273364 3.173480 2.173728 1.107498 2.667630 2.657996 3.455239 3.151198 4.065319 4.624712 3.617178 4.869379 4.648684 4.864206 1.805896 0.000000 3.708631 4.917854 4.911691 2.177478 2.752491 3.614727 1.096763 3.438202 4.305279 2.178968 3.920811 3.690771 3.441602 4.401639 4.924984 3.662233 2.410199 0.000000 3.132401 6.610813 5.881578 2.177839 2.741764 4.166585 3.436366 1.096599 5.482438 3.922012 2.178858 4.342835 3.444086 5.732626 6.683548 2.620998 3.799967 4.341989 0.000000 2.726596 3.938863 4.597026 3.002951 3.362529 2.161584 3.329233 3.297301 3.440615 3.879273 3.846450 1.094284 4.112507 2.200593 3.436456 4.233361 3.915183 3.726958 3.674518 0.000000 5.604637 6.850833 7.255601 3.449308 4.724421 5.490631 2.178442 3.921045 6.427332 1.095617 3.442430 4.999312 2.179782 5.542336 6.430514 5.495346 4.751485 2.506920 5.017619 4.577258 0.000000 5.240155 8.152035 7.945192 3.449650 4.718901 5.867820 3.919851 2.176588 7.268777 3.441329 1.095778 5.496341 2.181179 6.647223 7.858667 4.864424 5.588525 5.016587 2.508978 4.531152 4.348589 0.000000 6.189720 8.253832 8.498401 3.937893 5.451201 6.393211 3.442578 3.442282 7.649832 2.180361 2.182310 5.771620 1.095834 6.568449 7.755065 5.948157 5.945364 4.347698 4.349499 4.927894 2.512964 2.512989 0.000000 4.669043 3.427822 5.265476 5.179910 5.398392 3.431907 4.968359 5.730770 3.882357 5.347107 6.058200 2.195156 5.882755 1.093685 2.181466 6.402979 5.539539 4.922468 6.221724 2.558794 5.587272 6.757755 6.476317 0.000000 5.280005 2.085260 4.443598 6.409248 6.097402 3.861737 6.194718 7.318925 3.310396 6.934457 7.951639 3.434893 7.780184 2.185554 1.096173 7.068625 5.859879 5.738508 7.738929 4.365182 7.086367 8.784736 8.507262 2.530034 0.000000 2.418768 3.273589 1.017037 4.541315 3.121019 2.625531 5.275741 5.470817 2.077983 6.644866 6.797408 4.013190 7.305692 4.754216 4.408925 3.322498 2.901704 4.998096 5.353330 4.728479 7.343364 7.590333 8.385804 5.838097 5.331693 0.000000 3.804437 2.529473 1.017027 5.780687 4.510552 3.352872 6.193663 6.860127 2.069428 7.530831 8.084885 4.512551 8.381639 4.734980 3.887416 4.931979 4.021801 5.669261 6.895152 5.472860 8.043643 8.951261 9.422409 5.803764 4.537851 1.771937 0.000000 C12H12N2O 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,14,7,8,12,15,5,4,6,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:27ON2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s4;s2s3s6;s7;s8;s6;s10s11;s12;s2s14;s5;s5;s7;s8;s12;s10;s11;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1973487 0.3673208 0.3184364 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= 6555 NPrTT= 33762 LenC2= 6079 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.140892328696 -648.199914394371 -0.059022065675 -648.314429116063 -0.114514721692 -648.320951602894 -0.006522486831 -648.338875431721 -0.017923828826 -648.340160569147 -0.001285137426 -648.340200007789 -0.000039438642 -648.340219306845 -0.000019299056 -648.340359603512 -0.000140296667 -648.340360207718 -0.000000604207 -648.340360340052 -0.000000132333 -648.340360646206 -0.000000306154 -648.340360669269 -0.000000023063 -648.340360670104 -0.000000000836 -648.340360670267 -0.000000000163 -648.340360670291 -0.000000000024 -648.340360670288 0.000000000003 -648.340360670 17 6.450897861288e+02 -3.339121596825e+03 1.130987105165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 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= 7.63D-15 1.19D-09 XBig12= 3.34D+02 8.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 7.66D+01 1.56D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 4.17D-01 6.47D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 2.10D-04 1.30D-03. 59 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 3.14D-08 2.04D-05. 7 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 4.77D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 9.49D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.799 12.792 150.167 -23.004 3.415 101.106 289.595 39.147 320.263 -67.686 15.318 199.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306S 2017-06-16T21:41:24.000+02:00 -18.78078 -14.00456 -13.98447 -9.97166 -9.95765 -9.95256 -9.92524 -9.92117 -9.91531 -9.91455 -9.91433 -9.91402 -9.91336 -9.91112 -9.89838 -0.95025 -0.87317 -0.80887 -0.78512 -0.72207 -0.70292 -0.68209 -0.66619 -0.62231 -0.56797 -0.55899 -0.55293 -0.53335 -0.48384 -0.47383 -0.46721 -0.44992 -0.42471 -0.41903 -0.41214 -0.40343 -0.39220 -0.38160 -0.37834 -0.35685 -0.35269 -0.34242 -0.32672 -0.31863 -0.30976 -0.29646 -0.27645 -0.24322 -0.23516 -0.23295 -0.23006 -0.19583 -0.17816 -0.05728 -0.04568 -0.04218 -0.02079 0.04666 0.07433 0.09042 0.09399 0.10184 0.11363 0.11568 0.12420 0.12705 0.13304 0.14353 0.14579 0.15042 0.15666 0.16307 0.17250 0.18396 0.19738 0.20606 0.22059 0.23043 0.23771 0.25352 0.25971 0.26828 0.27216 0.28096 0.29006 0.29689 0.30304 0.31428 0.32324 0.33786 0.33811 0.34882 0.35326 0.36024 0.36272 0.36599 0.37093 0.38172 0.38827 0.39555 0.40356 0.41062 0.41697 0.41808 0.42463 0.43047 0.43657 0.44838 0.46068 0.47878 0.49540 0.50289 0.52128 0.52306 0.56702 0.57816 0.59316 0.60361 0.60610 0.61721 0.62912 0.63232 0.66233 0.67916 0.68634 0.68997 0.70902 0.74157 0.76573 0.78503 0.85920 0.87282 0.88570 0.90050 0.91232 0.92653 0.94460 0.95745 0.96181 0.97131 0.98962 1.02793 1.05413 1.07056 1.08133 1.08969 1.11712 1.13561 1.16059 1.17643 1.23509 1.24596 1.30555 1.35576 1.36630 1.43665 1.48273 1.50889 1.75362 22.28489 22.32548 22.50534 22.51808 22.54768 22.58621 22.60013 22.63629 22.65422 22.66407 22.73613 22.76761 31.47243 31.55956 41.56047 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 N 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 -0.305263 -0.050008 -0.631381 0.462687 -0.482962 0.191803 -0.392407 -0.363439 0.054863 -0.223935 -0.226645 -0.256246 -0.233698 -0.193873 -0.333585 0.223415 0.216706 0.238477 0.245400 0.257370 0.229786 0.228920 0.230727 0.227540 0.232752 0.331762 0.321232 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 O N N C C C C C C C C C C C C -0.305263 -0.050008 0.021614 0.462687 -0.042840 0.191803 -0.153930 -0.118039 0.054863 0.005851 0.002275 0.001123 -0.002970 0.033667 -0.100833 0.00000 9.55982340e-01 -3.28822377e-01 2.34966941e-01 1.68799113e+02 1.27922843e+01 1.50167139e+02 -2.30042505e+01 3.41496453e+00 1.01106279e+02 -7.5584 -4.0965 -0.0008 -0.0007 -0.0006 9.9999 25.4243 32.4736 41.0892 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 20.8554 30.6333 40.8944 104.5638 118.1708 179.1685 242.1460 302.8903 342.3903 364.0153 401.7351 428.1288 456.0730 469.3637 504.4424 515.6111 540.2896 567.4915 571.8388 608.7347 617.9288 701.4596 712.8290 757.3781 762.7805 790.0854 812.4350 844.2687 855.1393 890.0831 921.4058 926.7311 951.0534 969.4577 978.4070 985.0801 990.0416 998.6688 1027.1301 1054.9964 1091.5359 1110.5990 1159.2808 1173.7584 1188.2595 1218.0594 1223.7393 1262.0718 1321.8372 1325.8560 1341.1674 1350.0557 1387.1178 1428.3662 1442.5750 1460.9305 1472.4127 1485.0654 1552.4552 1569.1728 1595.5730 1607.4362 1614.1770 2991.7991 3078.4257 3121.9966 3125.0527 3129.9222 3137.0153 3149.2998 3155.9950 3165.2185 3176.4067 3546.3958 3702.5810 4.9429 4.1476 4.9415 4.2664 5.0074 4.7545 4.2788 3.8318 2.3429 4.0945 2.7900 2.8993 1.9337 2.8058 1.9737 4.2219 1.4105 6.3856 3.5608 4.2558 6.2901 1.9449 4.2418 2.2105 2.6466 1.8283 3.3643 5.1076 1.2705 5.5436 1.3855 1.4980 1.3827 2.0145 1.3964 1.7850 5.9486 1.3340 2.1976 2.0579 1.5105 1.5833 2.1411 1.0553 1.1174 2.0116 1.4142 1.5932 2.2252 1.2843 1.2727 5.4986 7.8772 2.1434 2.1837 1.1947 2.8464 2.2931 6.3466 1.9999 6.0475 2.4289 6.1161 1.0627 1.1029 1.0859 1.0875 1.0885 1.0918 1.0964 1.0912 1.1016 1.0995 1.0435 1.1050 0.0013 0.0023 0.0049 0.0275 0.0412 0.0899 0.1478 0.2071 0.1618 0.3197 0.2653 0.3131 0.2370 0.3642 0.2959 0.6613 0.2426 1.2116 0.6860 0.9292 1.4151 0.5638 1.2699 0.7471 0.9073 0.6724 1.3084 2.1450 0.5474 2.5876 0.6930 0.7580 0.7369 1.1155 0.7876 1.0205 3.4354 0.7839 1.3660 1.3495 1.0604 1.1506 1.6953 0.8566 0.9296 1.7585 1.2478 1.4951 2.2907 1.3301 1.3487 5.9048 8.9300 2.5765 2.6775 1.5024 3.6358 2.9796 9.0122 2.9013 9.0711 3.6977 9.3891 5.6042 6.1582 6.2361 6.2576 6.2829 6.3305 6.4068 6.4039 6.5025 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