Gaussian 09 GINC-KIMIK2034 CBGUSER 000216240 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5975.inp" -scrdir="/scratch/" chk=000216240.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 10 10 9 21 9 5 17 18 5 6 9 11 7 12 8 13 14 8 15 16 10 19 20 1.3866 0.9935 1.2058 1.4738 1.0164 1.0203 1.5774 1.5413 1.5054 1.1168 1.5448 1.1229 1.5096 1.1063 1.1114 1.5042 1.1086 1.1059 1.3304 1.0789 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 17 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 13 5 5 5 8 8 15 6 6 7 1 1 2 8 8 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 21 17 18 18 6 9 11 9 11 11 4 7 12 7 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 10 10 2 4 4 19 20 20 112.7094 112.1526 111.2186 106.7604 105.2565 113.8369 108.9242 110.4265 111.003 107.4267 116.8298 111.6271 106.9361 105.2452 106.6828 109.2797 107.0887 110.8822 111.7147 110.6345 110.6634 105.9128 106.3833 111.8894 110.8325 110.3267 112.3861 105.1331 110.0834 124.6653 125.2512 118.6393 110.038 131.3012 123.5169 123.6669 112.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 18 18 18 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 3 3 3 4 4 4 12 12 12 4 4 13 13 14 14 5 5 15 15 16 16 6 6 7 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 4 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 8 15 16 8 15 16 8 15 16 7 10 7 10 7 10 6 10 6 10 6 10 19 20 19 20 -1.0473 177.4526 66.796 -54.3699 -173.8432 -52.6802 -173.8461 66.6806 -148.7632 -24.2958 91.7403 -27.699 96.7684 -147.1955 92.1423 -143.3902 -27.3541 17.0595 -103.73 138.3786 -106.2104 133.0001 15.1087 134.7571 13.9676 -103.9238 62.9902 -118.7623 -178.8764 -0.6289 -57.6938 120.5537 150.1482 29.5955 -87.3992 22.4658 -98.0869 144.9183 -91.774 147.6733 30.6786 -3.2478 176.7291 117.6988 -62.3243 -125.2281 54.7488 -12.2938 167.7294 109.2608 -70.716 -133.7599 46.2633 179.7544 -0.637 -0.2721 179.3365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3298 LenP2D= 12005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00070 0.00389 0.00588 0.01161 0.01842 0.02021 0.02420 0.02990 0.03021 0.03258 0.03934 0.04157 0.04598 0.04821 0.05087 0.05187 0.05648 0.06044 0.06286 0.07649 0.08279 0.08492 0.09729 0.11222 0.14535 0.15138 0.15939 0.16002 0.16060 0.16373 0.18758 0.21821 0.24161 0.24997 0.26456 0.27061 0.27880 0.28328 0.30415 0.31285 0.31484 0.31795 0.32337 0.32630 0.32845 0.32989 0.33192 0.34920 0.36140 0.36598 0.44475 0.45289 0.47835 0.49219 0.59765 0.87151 RFO step: Lambda=-1.37597920D-08. 1 2 0.00126057 0.00000092 0.00000220 0.00000210 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65986 1.88338 2.36954 2.74924 1.93480 1.93192 3.04794 2.94076 2.84951 2.08287 2.92432 2.09253 2.90398 2.08910 2.08800 2.87149 2.09896 2.08267 2.55922 2.07078 2.07264 1.89963 2.01307 2.03055 1.97789 1.81197 1.90473 1.91622 1.96920 1.97399 1.88594 2.07313 1.96458 1.88873 1.79351 1.82975 1.90475 1.85949 1.92278 1.94537 1.93143 1.93507 1.87064 1.83008 1.89632 1.95576 1.91334 1.98437 1.88233 1.89750 2.18219 2.20333 2.11484 1.94461 2.22235 2.12398 2.12330 2.03587 -0.01421 -3.10313 1.25961 -0.83610 -2.94256 -1.11982 3.06765 0.96119 -2.76574 -0.58446 1.40624 -0.66185 1.51943 -2.77306 1.40222 -2.69968 -0.70899 0.32497 -1.77084 2.43804 -1.73482 2.45255 0.37825 2.40099 0.30518 -1.76912 1.71268 -1.37223 -2.56591 0.63236 -0.37027 2.82801 2.87608 0.83146 -1.24663 0.62543 -1.41919 2.78590 -1.30987 2.92870 0.85061 0.06057 -3.06213 2.15079 -0.97192 -2.05907 1.10141 -0.44021 2.68221 1.59272 -1.56804 -2.58228 0.54014 3.12575 -0.02392 0.00634 3.13985 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00010 0.00001 0.00004 -0.00006 -0.00007 -0.00005 0.00003 0.00004 -0.00004 0.00003 -0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00017 0.00016 0.00014 0.00007 -0.00018 -0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00018 0.00000 -0.00005 -0.00011 0.00002 0.00031 -0.00024 0.00015 -0.00028 0.00005 -0.00011 0.00004 0.00007 -0.00004 -0.00002 0.00005 -0.00009 0.00015 -0.00005 -0.00006 0.00013 -0.00007 -0.00008 -0.00003 0.00010 0.00009 0.00002 0.00194 0.00197 0.00200 0.00147 0.00150 0.00153 0.00062 0.00060 0.00046 0.00069 0.00066 0.00052 0.00065 0.00062 0.00048 -0.00129 -0.00165 -0.00176 -0.00144 -0.00180 -0.00191 -0.00143 -0.00179 -0.00190 -0.00127 -0.00135 -0.00108 -0.00116 -0.00111 -0.00119 0.00026 0.00035 0.00021 0.00031 0.00040 0.00026 0.00041 0.00049 0.00036 0.00155 0.00158 0.00202 0.00205 0.00199 0.00202 -0.00116 -0.00120 -0.00119 -0.00122 -0.00117 -0.00120 0.00008 0.00019 0.00013 0.00023 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00011 -0.00006 0.00004 -0.00008 -0.00005 -0.00001 -0.00003 -0.00001 0.00006 0.00003 -0.00006 0.00005 -0.00004 0.00007 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00007 0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00002 0.00012 0.00016 0.00015 0.00024 0.00028 -0.00017 -0.00024 -0.00034 -0.00020 -0.00027 -0.00036 -0.00016 -0.00023 -0.00033 0.00018 0.00022 0.00021 0.00018 0.00022 0.00021 0.00016 0.00020 0.00019 -0.00062 -0.00055 -0.00064 -0.00058 -0.00064 -0.00057 0.00014 0.00006 0.00002 0.00019 0.00012 0.00008 0.00021 0.00013 0.00009 -0.00005 0.00001 -0.00010 -0.00003 -0.00003 0.00004 -0.00010 -0.00016 -0.00004 -0.00010 0.00002 -0.00004 -0.00007 -0.00003 0.00001 0.00004 -0.00013 -0.00001 0.00004 -0.00008 -0.00006 -0.00006 0.00002 0.00005 0.00001 0.00001 -0.00007 0.00004 -0.00007 -0.00003 0.00002 0.00006 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00013 0.00011 0.00013 0.00008 -0.00019 -0.00006 -0.00001 0.00005 -0.00005 -0.00001 0.00028 -0.00005 -0.00001 -0.00019 -0.00002 0.00030 -0.00027 0.00014 -0.00022 0.00007 -0.00016 0.00009 0.00003 0.00003 -0.00006 0.00008 -0.00007 0.00015 -0.00008 -0.00001 0.00007 -0.00006 -0.00006 0.00000 0.00006 0.00005 0.00003 0.00197 0.00209 0.00215 0.00162 0.00175 0.00181 0.00045 0.00035 0.00012 0.00049 0.00040 0.00016 0.00048 0.00039 0.00015 -0.00111 -0.00144 -0.00155 -0.00126 -0.00158 -0.00170 -0.00126 -0.00159 -0.00170 -0.00190 -0.00191 -0.00172 -0.00174 -0.00174 -0.00176 0.00040 0.00041 0.00023 0.00051 0.00052 0.00034 0.00062 0.00062 0.00045 0.00149 0.00159 0.00192 0.00202 0.00196 0.00206 -0.00126 -0.00136 -0.00123 -0.00132 -0.00115 -0.00125 0.00002 0.00015 0.00013 0.00027 2.65973 1.88338 2.36958 2.74916 1.93473 1.93186 3.04796 2.94080 2.84952 2.08288 2.92426 2.09258 2.90391 2.08907 2.08802 2.87156 2.09900 2.08266 2.55921 2.07077 2.07262 1.89968 2.01308 2.03068 1.97800 1.81210 1.90481 1.91603 1.96914 1.97398 1.88599 2.07309 1.96457 1.88901 1.79345 1.82974 1.90456 1.85947 1.92308 1.94510 1.93158 1.93484 1.87072 1.82992 1.89642 1.95579 1.91337 1.98431 1.88241 1.89743 2.18234 2.20325 2.11483 1.94468 2.22229 2.12393 2.12330 2.03593 -0.01416 -3.10309 1.26158 -0.83401 -2.94041 -1.11820 3.06940 0.96300 -2.76529 -0.58410 1.40635 -0.66136 1.51983 -2.77290 1.40270 -2.69929 -0.70884 0.32386 -1.77228 2.43649 -1.73608 2.45097 0.37655 2.39973 0.30359 -1.77082 1.71078 -1.37414 -2.56763 0.63063 -0.37201 2.82625 2.87648 0.83187 -1.24640 0.62594 -1.41867 2.78625 -1.30925 2.92932 0.85105 0.06207 -3.06054 2.15271 -0.96990 -2.05711 1.10347 -0.44148 2.68085 1.59150 -1.56937 -2.58343 0.53889 3.12577 -0.02377 0.00647 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004356 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121493e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 10 10 9 21 9 5 17 18 5 6 9 11 7 12 8 13 14 8 15 16 10 19 20 1.4075 0.9966 1.2539 1.4548 1.0239 1.0223 1.6129 1.5562 1.5079 1.1022 1.5475 1.1073 1.5367 1.1055 1.1049 1.5195 1.1107 1.1021 1.3543 1.0958 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 17 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 13 5 5 5 8 8 15 6 6 7 1 1 2 8 8 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 21 17 18 18 6 9 11 9 11 11 4 7 12 7 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 10 10 2 4 4 19 20 20 108.8406 115.3407 116.342 113.3249 103.8185 109.1329 109.7912 112.8268 113.1015 108.0564 118.7819 112.5624 108.2161 102.7604 104.8372 109.1341 106.5407 110.1674 111.4613 110.6629 110.8711 107.18 104.8557 108.6513 112.057 109.6263 113.696 107.8495 108.7185 125.0304 126.2413 121.1712 111.418 127.3312 121.6953 121.6564 116.6468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 18 18 18 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 3 3 3 4 4 4 12 12 12 4 4 13 13 14 14 5 5 15 15 16 16 6 6 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 2 4 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 8 15 16 8 15 16 8 15 16 7 10 7 10 7 10 6 10 6 10 6 10 19 20 19 -0.814 -177.7961 72.1703 -47.9052 -168.5963 -64.161 175.7635 55.0724 -158.4652 -33.4869 80.5714 -37.9212 87.0571 -158.8846 80.3413 -154.6805 -40.6222 18.6194 -101.4615 139.6896 -99.398 140.521 21.6721 137.5667 17.4857 -101.3632 98.1293 -78.623 -147.0159 36.2317 -21.2149 162.0328 164.7875 47.6394 -71.4267 35.8347 -81.3134 159.6206 -75.0498 167.8022 48.7361 3.4706 -175.4473 123.2311 -55.6868 -117.9761 63.106 -25.2223 153.6792 91.2564 -89.8422 -147.9536 30.9478 179.0925 -1.3707 0.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231390 0.000000 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-0.02612 0.03133 -0.00823 0.03719 0.01116 -0.00166 0.00399 -0.12806 -0.02276 0.00413 0.05329 -0.06159 0.06194 -0.01679 0.04495 0.00546 -0.02022 -0.02452 -0.00602 0.24228 0.17405 -0.10949 -0.10366 0.10709 -0.16160 0.21696 -0.15731 -0.06364 0.00802 -0.23870 -1.37167 -0.37533 0.31016 -0.00033 -0.11354 -0.05165 0.05900 0.05775 0.02212 -0.01351 -0.00093 0.00437 -0.00624 -0.00842 -0.00302 0.00081 0.00138 -0.00161 0.00024 -0.00016 -0.00015 0.00009 0.00138 -0.00052 0.00024 0.00228 -0.00104 0.00205 0.00188 -0.00413 -0.00412 0.00390 -0.01290 -0.00555 0.02266 -0.02236 -0.01981 -0.03818 0.00907 -0.04130 -0.03945 -0.00835 0.03502 0.00540 0.07317 0.00887 0.02923 -0.02980 -0.04202 0.01487 0.02846 -0.13170 0.08166 -0.01369 -0.00227 -0.00765 -0.02177 0.01412 -0.01023 0.06623 -0.16930 0.15674 -0.34182 -0.52274 -0.13899 -0.18381 0.34846 -0.06519 -0.00605 -0.41624 -0.05110 -0.29984 -0.39400 -1.20240 -0.20113 0.75954 0.99049 -0.18122 1.18978 0.68879 -0.19423 -0.39930 -0.34745 -1.14977 0.30251 -0.56713 0.62627 0.48786 -0.10625 -0.04185 -0.57072 0.43258 0.19726 -0.55032 -0.59009 0.03554 0.48797 0.49294 -0.23219 -0.91541 0.07676 -2.00154 2.06579 -0.53907 0.51865 0.26876 0.29315 0.00341 0.04957 0.22180 -0.14462 -1.06656 -0.60726 0.12230 0.38361 -0.24831 0.53514 -0.33977 0.34596 -0.11896 -0.02834 0.23564 3.60912 -0.24866 -0.80270 0.06826 1.12843 0.60282 -0.53287 -0.55878 -0.06285 0.04980 0.00184 -0.03806 0.04822 0.11936 0.06104 0.01551 -0.00957 0.02086 0.00036 -0.00005 0.00004 0.00030 -0.00009 0.00014 0.00003 0.00003 -0.00004 0.00003 0.07443 0.10356 -0.02138 0.01111 -0.06093 0.01908 -0.13363 -0.10646 -0.13401 0.00535 -0.03616 0.03434 0.03900 -0.06414 -0.03857 0.01991 0.02410 -0.04000 0.08957 0.06697 -0.06150 -0.05381 -0.01889 0.00690 -0.00911 0.00210 -0.00742 0.01647 -0.00945 -0.01076 0.18825 0.07437 0.02640 -0.04134 -0.00093 -0.00896 -0.03711 0.02238 0.00241 -0.02373 -0.01304 0.02369 -0.01650 -0.01613 -0.06379 -0.00149 0.03085 0.03832 -0.03567 0.02001 0.02820 -0.01373 0.01430 0.02137 0.03043 -0.00988 -0.07668 0.07430 0.01107 -0.04300 0.04409 -0.03294 0.01316 -0.10569 0.03207 0.00936 -0.15897 0.12400 -0.07002 -0.04428 -0.10059 -0.00062 -0.15339 0.04250 0.15142 0.19682 -0.09378 -0.21069 0.01177 -0.48605 -0.40723 0.37413 -0.21334 0.32229 -0.49014 0.21469 -0.21988 0.06809 0.07502 -0.26769 -0.42142 -0.02717 -0.11883 0.54265 -0.07464 -0.31086 -0.17143 -0.12588 0.17210 -0.46586 0.04874 -0.44681 -0.00884 -0.00715 0.00668 -0.00559 -0.00026 -0.00401 -0.00063 -0.00107 -0.02369 0.01618 0.00034 -0.00011 0.00041 -0.00045 0.00012 0.00160 0.00025 0.00042 0.00020 0.00019 0.01036 -0.00225 -0.00987 0.00848 -0.02340 0.00603 -0.05842 -0.05376 -0.07419 0.00036 -0.02085 0.02983 0.02078 -0.02788 -0.02423 0.00494 0.01876 -0.02121 0.06036 0.06101 -0.06069 -0.04569 -0.02259 0.00328 -0.00984 -0.02561 -0.00406 0.01599 -0.04505 -0.06604 1.29747 0.56310 -0.01163 -0.24975 0.02448 -0.24074 -0.27245 0.39614 -0.05701 -0.31159 -0.07827 0.15455 -0.16093 0.14419 -0.57131 0.22028 0.21728 0.25679 -0.15153 0.30153 0.11678 0.17790 0.06028 0.09332 0.10921 -0.23898 -0.32916 0.31046 -0.34685 0.20451 0.51109 0.15976 0.17358 -0.20276 0.05343 0.01856 -0.02448 0.11399 -0.32043 0.04395 -0.09441 -0.03056 0.05230 -0.12223 -0.11891 -0.07749 -0.05163 0.18003 -0.38654 1.41748 1.05246 -0.83793 0.39217 -0.40426 0.41469 -0.49989 -0.23685 -0.08687 -0.14523 -0.09918 -0.41488 -0.13140 0.44078 -0.18173 -0.04857 -0.07032 -0.46328 0.27854 -0.01398 0.02058 0.30487 0.43706 -0.01610 0.02246 -0.03857 -0.05339 0.02211 -0.03951 -0.00022 -0.02587 0.00136 0.00230 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85943 0.94841 0.87623 1.01277 1.22079 1.23296 0.22614 0.45256 0.47913 1.13245 0.85922 0.97529 0.82319 1.28970 1.07152 1.05212 0.43967 0.22677 0.31751 1.15936 0.83102 0.84223 0.77597 0.95996 1.16722 0.94467 0.19514 0.49246 0.15613 1.17429 0.81400 0.72492 0.60625 0.87153 0.87368 0.89848 0.07092 0.01304 0.14996 1.17444 0.81410 0.73227 0.57065 0.83332 0.84846 0.88013 0.05283 0.10726 0.17504 1.17422 0.81416 0.72007 0.69108 0.85388 0.92245 0.91732 0.13688 0.18667 0.21552 1.17424 0.81415 0.72478 0.65976 0.88312 0.90224 0.90405 0.19813 0.16921 0.18353 1.17446 0.81407 0.76468 0.29301 0.92076 0.84648 0.80062 -0.10587 -0.11258 0.00640 1.17462 0.81389 0.81049 0.22987 0.83157 0.83810 0.78664 0.10337 0.12900 0.16843 1.17430 0.81425 0.74091 0.63613 0.92506 0.90118 0.84525 0.15897 0.29781 0.29955 0.50706 0.22494 0.51301 0.24137 0.51123 0.25262 0.50358 0.23299 0.50843 0.26494 0.51056 0.23789 0.51087 0.23520 0.50516 0.21158 0.52106 0.24901 0.52112 0.24926 0.47150 0.15186 -1.1860 -0.2031 1.0084 1.5699 -52.0949 -70.3668 -57.2248 -0.2976 1.1515 1.0812 7.8006 -10.4713 2.6707 -0.2976 1.1515 1.0812 -39.3629 12.1533 -6.2773 11.7722 5.6069 -16.6406 -4.0156 -2.1764 11.1733 2.6072 -985.9936 -648.4663 -185.1016 -22.6249 25.5195 -0.5507 -40.6270 9.4529 -22.7577 -271.2400 -222.9523 -130.1837 -0.4620 -7.2113 -0.8222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319586 0.000000 3.302258 3.576027 0.000000 2.409358 2.477749 2.641510 0.000000 3.332997 3.246464 1.454838 1.612900 0.000000 3.717660 2.998782 3.834542 1.556182 2.494423 0.000000 4.336196 3.336070 2.497777 2.469561 1.547484 2.483794 0.000000 4.677802 3.504316 3.741220 2.478885 2.430932 1.536723 1.519530 0.000000 1.407537 1.253908 2.944835 1.507898 2.543519 2.552674 3.175509 3.379321 0.000000 5.977816 4.595365 4.981049 3.788818 3.706853 2.566085 2.564411 1.354278 4.643878 0.000000 2.416857 3.300253 3.078210 1.102205 2.240573 2.232160 3.406224 3.359864 2.125771 4.596819 0.000000 4.051903 4.261323 2.085640 2.177682 1.107320 2.836164 2.178120 2.783695 3.425732 3.892941 2.384842 0.000000 4.354358 4.016637 4.491426 2.197746 3.093561 1.105505 3.256132 2.186917 3.405414 2.884290 2.390329 3.049034 0.000000 3.803264 2.727533 4.584399 2.213765 3.386582 1.104920 3.221467 2.189113 2.609965 2.931167 2.867413 3.887174 1.778929 0.000000 4.206543 2.795760 2.657674 2.860920 2.174350 2.995242 1.110721 2.162513 3.013027 3.087846 3.907630 3.080154 3.964493 3.423339 0.000000 5.305285 4.380595 2.884837 3.449870 2.211392 3.414200 1.102103 2.206729 4.228970 2.820526 4.267933 2.476021 4.008820 4.210940 1.788510 0.000000 3.239889 3.164368 1.023850 3.029924 2.107098 4.167112 2.703642 4.005574 2.850555 5.214585 3.642868 2.980726 4.997078 4.726032 2.422229 3.157462 0.000000 3.185987 4.092092 1.022326 2.986347 2.116987 4.372599 3.428411 4.533298 3.255890 5.809535 3.070263 2.434250 4.892724 5.127261 3.648253 3.808455 1.709473 0.000000 6.749614 5.265863 5.316681 4.610166 4.201713 3.564680 2.843508 2.143432 5.409874 1.095812 5.461552 4.367388 3.917109 3.957494 3.273955 2.710767 5.495735 6.216133 0.000000 6.452356 5.093663 5.875561 4.289512 4.523270 2.830805 3.558203 2.143858 5.141327 1.096792 4.977224 4.639333 2.876281 2.949081 4.053670 3.893827 6.133328 6.638037 1.865963 0.000000 0.996644 2.381980 3.907869 3.271852 4.114879 4.457780 4.955429 5.342443 1.969898 6.602040 3.396414 4.933415 5.181245 4.369246 4.621680 5.926985 3.605096 3.820969 7.336143 7.076525 0.000000 2.0948986 1.0195320 0.8356040 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3294 LenP2D= 11973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.642333766644 -477.651960102301 -0.009626335657 -477.827156179700 -0.175196077399 -477.806376295877 0.020779883823 -477.899195007523 -0.092818711647 -477.907532938276 -0.008337930753 -477.907749237441 -0.000216299165 -477.907761330863 -0.000012093421 -477.907763239601 -0.000001908738 -477.907767398166 -0.000004158565 -477.907767541669 -0.000000143502 -477.907767531676 0.000000009993 -477.907767553680 -0.000000022004 -477.907767557208 -0.000000003528 -477.907767557274 -0.000000000066 -477.907767557285 -0.000000000011 -477.907767557284 0.000000000001 -477.907767557 17 4.761170416109e+02 -2.214909108455e+03 7.116964757113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29212450. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66622031e-01 -7.98937048e-02 3.96722613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022552496 -0.018343187 0.008084115 0.017388653 0.063452588 -0.032537618 0.007953275 -0.008287755 0.007335722 0.006180809 0.009645661 0.011697337 -0.004798824 -0.016678474 -0.001215161 0.000310013 0.012847669 0.009453392 0.001258301 -0.009865638 -0.004023168 -0.009552960 -0.004863081 0.002987800 -0.013195857 -0.044322646 0.025386268 0.020400021 0.006236161 -0.004828055 -0.001110692 0.001025488 -0.008087634 -0.001241976 0.006871604 -0.007367405 -0.000009582 -0.000975271 0.000254171 -0.001350943 -0.003586569 0.001164001 -0.004565017 0.000609116 0.000322351 -0.000826997 0.000793109 -0.000079657 0.001731429 0.003899887 -0.011304278 -0.004928917 -0.004506381 0.004487589 0.004739131 -0.009884501 -0.008052214 0.000982925 0.012008717 0.006943970 0.003189706 0.003923500 -0.000621525 0.063452588 0.013589595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.921459282058 -477.921601161212 -0.000141879154 -477.921600357835 0.000000803377 -477.921601929190 -0.000001571355 -477.921628297664 -0.000026368475 -477.921627853495 0.000000444170 -477.921628480854 -0.000000627359 -477.921628482840 -0.000000001985 -477.921628494808 -0.000000011968 -477.921628495272 -0.000000000464 -477.921628495307 -0.000000000035 -477.921628495317 -0.000000000010 -477.921628495 12 4.756281050481e+02 -2.204870892833e+03 7.070397214080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211538. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.813314 -18.768562 -13.980071 -10.036576 -9.945835 -9.920264 -9.909690 -9.904656 -9.895559 -9.880209 -1.017316 -0.936665 -0.819363 -0.756199 -0.688785 -0.647192 -0.609971 -0.562525 -0.516779 -0.480098 -0.466531 -0.444091 -0.426054 -0.412979 -0.402979 -0.386523 -0.380303 -0.358635 -0.343643 -0.333874 -0.322722 -0.311841 -0.306546 -0.289289 -0.278211 -0.233565 -0.210711 -0.183874 -0.056717 -0.019860 0.034065 0.065312 0.093781 0.100067 0.105734 0.118376 0.127751 0.140257 0.152021 0.153741 0.160306 0.172896 0.188604 0.197014 0.204668 0.213515 0.221001 0.233770 0.246454 0.250547 0.272590 0.285020 0.317207 0.336916 0.350677 0.352386 0.359012 0.367289 0.396173 0.398738 0.414677 0.425490 0.443226 0.451296 0.460558 0.482392 0.495018 0.509137 0.529427 0.537966 0.566157 0.605542 0.630175 0.644184 0.663745 0.665024 0.710401 0.767127 0.777141 0.793278 0.829471 0.859815 0.894327 0.921957 0.936706 0.960920 0.975066 0.986631 1.028795 1.043021 1.063170 1.124695 1.136313 1.168100 1.208155 1.218889 1.248181 1.354728 1.393861 1.537413 1.618371 1.729611 22.359048 22.437245 22.572478 22.617213 22.665735 22.678870 22.712303 31.491733 41.462887 41.539288 29.116029 29.117062 22.048765 15.957294 15.960670 15.956278 15.957204 15.956651 15.955896 15.955704 2.505343 2.854906 1.682351 1.543404 1.575471 1.516264 1.621949 1.575671 1.675218 1.261293 1.181202 1.394045 1.627554 1.756386 1.559903 1.403567 1.156525 1.330530 1.779122 1.598175 1.527002 1.414145 1.368473 1.326804 2.372095 2.400021 1.144323 1.680757 2.285566 1.297103 1.526142 1.272543 1.228670 1.189415 1.259444 1.636422 1.571007 1.213914 1.227503 1.445108 1.356340 1.240527 1.494244 1.569644 1.368406 1.532760 1.648511 1.478102 1.185306 1.663734 1.565457 1.269602 1.446912 1.538493 1.565870 1.685160 2.240760 1.767272 1.769519 2.390782 1.799472 2.413643 1.920443 2.076343 1.845306 2.848450 1.988945 2.191940 2.322519 2.139315 2.290581 2.439767 1.880793 2.459615 1.996769 2.282956 2.525504 2.527161 2.468585 2.760590 2.908823 2.874319 2.879912 3.048271 2.976981 3.005307 2.902411 2.920371 2.942072 2.928074 2.856701 2.690699 2.744210 2.916915 2.636076 2.660880 2.761162 3.147421 2.961470 3.286653 4.825676 5.159887 57.409822 57.400176 57.407263 57.404524 57.395203 57.378557 57.393349 80.072571 105.853110 105.841320 4.756281050481D+02 PT1411.700S 2017-11-22T19:19:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.440736 -0.187442 -0.524149 -0.197073 -0.188492 -0.632251 -0.613199 0.597966 0.114025 -0.793403 0.268003 0.245623 0.236150 0.263427 0.226629 0.251552 0.253924 0.283252 0.229932 0.229623 0.376639 0.00000 -9.92026 -9.90969 -9.90466 -9.89556 -9.88021 -1.01732 -0.93667 -0.81936 -0.75620 -0.68879 -0.64719 -0.60997 -0.56252 -0.51678 -0.48010 -0.46653 -0.44409 -0.42605 -0.41298 -0.40298 -0.38652 -0.38030 -0.35864 -0.34364 -0.33387 -0.32272 -0.31184 -0.30655 -0.28929 -0.27821 -0.23357 -0.21071 -0.18387 -0.05672 -0.01986 0.03406 0.06531 0.09378 0.10007 0.10573 0.11838 0.12775 0.14026 0.15202 0.15374 0.16031 0.17290 0.18860 0.19701 0.20467 0.21352 0.22100 0.23377 0.24645 0.25055 0.27259 0.28502 0.31721 0.33692 0.35068 0.35239 0.35901 0.36729 0.39617 0.39874 0.41468 0.42549 0.44323 0.45130 0.46056 0.48239 0.49502 0.50914 0.52943 0.53797 0.56616 0.60554 0.63017 0.64418 0.66375 0.66502 0.71040 0.76713 0.77714 0.79328 0.82947 0.85981 0.89433 0.92196 0.93671 0.96092 0.97507 0.98663 1.02880 1.04302 1.06317 1.12470 1.13631 1.16810 1.20815 1.21889 1.24818 1.35473 1.39386 1.53741 1.61837 1.72961 22.35905 22.43725 22.57248 22.61721 22.66573 22.67887 22.71230 31.49173 41.46289 41.53929 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 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 -18.81331 -18.76856 -13.98007 -10.03658 -9.94583 -9.92026 -9.90969 -9.90466 -9.89556 -9.88021 -1.01732 -0.93667 -0.81936 -0.75620 -0.68879 -0.64719 -0.60997 -0.56252 -0.51678 -0.48010 -0.46653 -0.44409 -0.42605 -0.41298 -0.40298 -0.38652 -0.38030 -0.35864 -0.34364 -0.33387 -0.32272 -0.31184 -0.30655 -0.28929 -0.27821 -0.23357 -0.21071 -0.18387 -0.05672 -0.01986 0.03406 0.06531 0.09378 0.10007 0.10573 0.11838 0.12775 0.14026 0.15202 0.15374 0.16031 0.17290 0.18860 0.19701 0.20467 0.21352 0.22100 0.23377 0.24645 0.25055 0.27259 0.28502 0.31721 0.33692 0.35068 0.35239 0.35901 0.36729 0.39617 0.39874 0.41468 0.42549 0.44323 0.45130 0.46056 0.48239 0.49502 0.50914 0.52943 0.53797 0.56616 0.60554 0.63017 0.64418 0.66375 0.66502 0.71040 0.76713 0.77714 0.79328 0.82947 0.85981 0.89433 0.92196 0.93671 0.96092 0.97507 0.98663 1.02880 1.04302 1.06317 1.12470 1.13631 1.16810 1.20815 1.21889 1.24818 1.35473 1.39386 1.53741 1.61837 1.72961 22.35905 22.43725 22.57248 22.61721 22.66573 22.67887 22.71230 31.49173 41.46289 41.53929 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85933 0.95653 0.88779 0.99962 1.23642 1.20158 0.22600 0.48597 0.43090 1.13254 0.85915 0.97706 0.84735 1.29507 1.03314 1.04716 0.45650 0.33822 0.24863 1.15922 0.83124 0.82646 0.75801 1.00486 1.13936 0.95821 0.26600 0.46183 0.17106 1.17433 0.81402 0.72639 0.60855 0.87218 0.85791 0.89907 0.06798 0.03347 0.14237 1.17445 0.81411 0.73331 0.56347 0.82990 0.83373 0.89234 0.03953 0.09451 0.17644 1.17426 0.81417 0.72233 0.69191 0.84419 0.91603 0.91557 0.13639 0.18579 0.20224 1.17425 0.81416 0.72405 0.67304 0.88478 0.90174 0.89616 0.21477 0.18625 0.15546 1.17451 0.81409 0.76402 0.32317 0.92074 0.82097 0.79570 -0.14753 -0.05957 -0.00638 1.17472 0.81388 0.81218 0.26258 0.81810 0.75149 0.84173 0.09386 0.17745 0.12390 1.17436 0.81428 0.74040 0.65426 0.92137 0.87286 0.84512 0.15176 0.29839 0.31146 0.51417 0.22522 0.51791 0.22821 0.51137 0.25342 0.50824 0.24657 0.50633 0.26090 0.51176 0.23495 0.49996 0.22240 0.50084 0.22035 0.51309 0.25942 0.51309 0.26585 0.47384 0.15506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.416535 -0.234811 -0.576256 -0.196284 -0.151783 -0.602897 -0.624650 0.600267 0.130134 -0.784253 0.260618 0.253881 0.235212 0.245195 0.232778 0.253282 0.277643 0.278813 0.227498 0.221052 0.371096 0.00000 -5.37942580e-01 -1.95344510e-01 5.25102239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3673 -0.4965 1.3347 1.9742 -53.0385 -63.9691 -60.4110 0.7931 2.0234 2.4849 6.1010 -4.8295 -1.2714 0.7931 2.0234 2.4849 -36.1217 17.1075 1.0319 -4.4195 5.4110 -16.8701 1.0613 -6.7273 10.9174 3.7385 -1020.0022 -563.2926 -234.1188 -31.4622 32.8715 1.3694 -33.8468 2.5036 -13.0512 -243.5838 -243.4811 -130.5757 1.8488 -3.6027 8.0317 0 -477.9216285 9.568E-9 1.823E-5 4.5359401,-3.5906483,-0.9452917,0.5896249,1.5043191,1.8474408 C01 [X(C7H11N1O2)] -0.5379426 -0.1953445 0.5251022 @ 0.000038143 0.000019411 -0.000001671 0.000001265 0.000016664 -0.000005151 -0.000037431 0.000024357 0.000017642 0.000003177 -0.000035108 -0.000017749 -0.000017956 0.000003973 0.000008313 0.000028955 -0.000006219 -0.000003715 -0.000029138 -0.000024053 -0.000021612 -0.000001946 0.000028964 0.000017528 -0.000043229 -0.000008072 0.000049499 0.000002768 -0.000008535 -0.000028850 0.000017541 0.000001265 0.000009987 0.000029361 0.000000539 0.000002373 0.000019901 -0.000002766 -0.000006426 0.000008472 -0.000003531 -0.000007134 -0.000012127 0.000004847 -0.000007327 -0.000010668 -0.000001003 -0.000006250 0.000005656 -0.000007138 0.000016925 0.000003255 0.000012974 0.000000972 -0.000008323 -0.000011955 -0.000024074 0.000005620 -0.000012804 -0.000023225 -0.000003297 0.000008191 0.000029945 130.0804 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216240 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11339.inp" -scrdir="/scratch/" chk=000216240-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000346 0.000082 0.115430 0.037699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.873992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.2814591927 122 284 122 38 38 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 21 21 21 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 0 130.0804 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319586 0.000000 3.302258 3.576027 0.000000 2.409358 2.477749 2.641510 0.000000 3.332996 3.246463 1.454838 1.612900 0.000000 3.717660 2.998782 3.834542 1.556182 2.494423 0.000000 4.336195 3.336069 2.497777 2.469561 1.547484 2.483794 0.000000 4.677802 3.504315 3.741220 2.478885 2.430932 1.536722 1.519529 0.000000 1.407536 1.253908 2.944835 1.507898 2.543518 2.552674 3.175508 3.379320 0.000000 5.977816 4.595364 4.981049 3.788818 3.706854 2.566085 2.564412 1.354279 4.643878 0.000000 2.416857 3.300253 3.078210 1.102205 2.240573 2.232160 3.406224 3.359864 2.125771 4.596819 0.000000 4.051902 4.261322 2.085640 2.177681 1.107320 2.836163 2.178120 2.783695 3.425731 3.892942 2.384841 0.000000 4.354357 4.016637 4.491426 2.197746 3.093560 1.105504 3.256132 2.186917 3.405414 2.884290 2.390328 3.049034 0.000000 3.803264 2.727532 4.584399 2.213765 3.386582 1.104921 3.221467 2.189113 2.609965 2.931167 2.867413 3.887174 1.778930 0.000000 4.206543 2.795760 2.657675 2.860920 2.174350 2.995242 1.110721 2.162512 3.013027 3.087845 3.907629 3.080154 3.964492 3.423338 0.000000 5.305285 4.380595 2.884838 3.449870 2.211393 3.414200 1.102104 2.206730 4.228970 2.820526 4.267933 2.476021 4.008820 4.210940 1.788510 0.000000 3.239888 3.164367 1.023852 3.029924 2.107098 4.167113 2.703643 4.005574 2.850555 5.214585 3.642868 2.980726 4.997078 4.726032 2.422229 3.157462 0.000000 3.185987 4.092092 1.022325 2.986347 2.116987 4.372598 3.428411 4.533297 3.255890 5.809534 3.070263 2.434249 4.892723 5.127261 3.648252 3.808455 1.709473 0.000000 6.749613 5.265862 5.316681 4.610166 4.201713 3.564680 2.843507 2.143432 5.409874 1.095812 5.461551 4.367388 3.917108 3.957494 3.273954 2.710767 5.495735 6.216132 0.000000 6.452356 5.093663 5.875561 4.289512 4.523270 2.830805 3.558203 2.143858 5.141327 1.096792 4.977224 4.639333 2.876281 2.949081 4.053669 3.893827 6.133328 6.638037 1.865963 0.000000 0.996644 2.381980 3.907869 3.271852 4.114878 4.457780 4.955428 5.342442 1.969897 6.602040 3.396414 4.933414 5.181244 4.369245 4.621680 5.926985 3.605096 3.820969 7.336143 7.076525 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:10,6,7,8,4,5,9,3,1,2/CRV:1.3,4.3,7.3,10.1/rA:21OO1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s1s2s4;s8;s4;s5;s6;s6;s7;s7;s3;s3;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0948987 1.0195321 0.8356040 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= 3403 NPrTT= 17263 LenC2= 3294 LenP2D= 11973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.662164095474 -477.635187644487 0.026976450987 -477.811657899702 -0.176470255215 -477.800961260672 0.010696639030 -477.900857677518 -0.099896416846 -477.921318702405 -0.020461024887 -477.921560204599 -0.000241502194 -477.921603746519 -0.000043541920 -477.921609255194 -0.000005508675 -477.921633470253 -0.000024215059 -477.921633520532 -0.000000050279 -477.921633616171 -0.000000095639 -477.921633663735 -0.000000047564 -477.921633685271 -0.000000021537 -477.921633686075 -0.000000000803 -477.921633686190 -0.000000000115 -477.921633686202 -0.000000000013 -477.921633686204 -0.000000000002 -477.921633686 18 4.756281574100e+02 -2.204871197764e+03 7.070399474750e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29211742. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29210334. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.41D+02 7.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 3.45D+01 1.81D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 1.39D-01 4.48D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 4.86D-05 9.51D-04. 34 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 4.84D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 4.36D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.140 -5.993 76.574 3.656 0.935 70.785 175.986 -14.066 121.680 14.384 -7.103 133.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626S 2017-11-22T19:22:17.000+01:00 -18.81331 -18.76855 -13.98007 -10.03657 -9.94584 -9.92026 -9.90969 -9.90466 -9.89556 -9.88020 -1.01731 -0.93666 -0.81936 -0.75621 -0.68878 -0.64719 -0.60997 -0.56252 -0.51678 -0.48010 -0.46653 -0.44409 -0.42606 -0.41298 -0.40297 -0.38652 -0.38030 -0.35863 -0.34364 -0.33387 -0.32272 -0.31184 -0.30654 -0.28929 -0.27821 -0.23355 -0.21071 -0.18387 -0.05671 -0.01985 0.03407 0.06531 0.09379 0.10007 0.10574 0.11838 0.12776 0.14026 0.15202 0.15375 0.16031 0.17290 0.18862 0.19702 0.20467 0.21351 0.22102 0.23378 0.24647 0.25055 0.27260 0.28504 0.31723 0.33693 0.35071 0.35238 0.35902 0.36732 0.39617 0.39874 0.41470 0.42550 0.44324 0.45132 0.46056 0.48239 0.49504 0.50914 0.52943 0.53798 0.56617 0.60555 0.63019 0.64420 0.66375 0.66500 0.71041 0.76711 0.77715 0.79327 0.82947 0.85977 0.89434 0.92196 0.93670 0.96092 0.97505 0.98664 1.02880 1.04303 1.06317 1.12469 1.13631 1.16810 1.20817 1.21889 1.24818 1.35472 1.39387 1.53742 1.61839 1.72963 22.35905 22.43725 22.57247 22.61722 22.66574 22.67887 22.71230 31.49174 41.46289 41.53930 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 O O N C C C C C C C H H H H H H H H H H H -0.416558 -0.234869 -0.576214 -0.196444 -0.151863 -0.602707 -0.624713 0.600254 0.130333 -0.784220 0.260613 0.253933 0.235211 0.245135 0.232796 0.253293 0.277612 0.278793 0.227492 0.221039 0.371084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.045474 -0.234869 -0.019809 0.064169 0.102070 -0.122361 -0.138624 0.600254 0.130333 -0.335689 0.00000 -5.35621953e-01 1.25916613e-01 -5.48010678e-01 1.10139992e+02 -5.99255230e+00 7.65735169e+01 3.65642993e+00 9.35469339e-01 7.07845501e+01 -20.5398 -3.9372 0.0006 0.0008 0.0009 11.1822 22.5108 36.7120 117.8547 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 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