Gaussian 09 GINC-KIMIK2080 CBGUSER 000020582 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27646.inp" -scrdir="/scratch/" chk=000020582.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 000020582 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 3 8 20 9 10 26 5 11 15 5 6 9 12 7 10 8 16 17 18 19 13 21 22 23 24 14 25 14 27 28 1.474 1.4636 1.021 1.3748 1.3648 1.0106 1.5248 1.5365 1.0989 1.4189 1.4338 1.3985 1.4166 1.4903 1.3806 1.5248 1.0978 1.0981 1.0946 1.0974 1.3971 1.0812 1.0951 1.0957 1.096 1.3928 1.089 1.3911 1.0848 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 8 9 9 10 1 1 1 5 5 11 5 5 6 3 3 4 4 4 7 6 6 6 8 8 16 1 1 1 7 7 18 2 2 4 2 2 6 3 3 3 22 22 23 5 5 14 9 9 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 20 20 10 26 26 5 11 15 11 15 15 6 9 9 4 12 12 7 10 10 8 16 17 16 17 17 7 18 19 18 19 19 4 13 13 6 21 21 22 23 24 23 24 24 14 25 25 14 27 27 13 28 28 115.5999 107.6811 108.1462 110.1641 124.8361 124.9913 116.0573 112.186 103.9984 111.3511 105.6717 106.6273 133.8483 119.3206 106.8281 125.4596 117.5962 116.9109 127.6377 107.1668 125.1586 114.8195 108.9105 108.6408 108.1192 109.7261 106.2837 111.7378 113.1941 107.3188 111.312 107.0978 105.7226 107.4334 129.2856 123.281 108.3877 120.4446 131.1607 112.3045 111.1097 110.8923 108.3627 106.954 106.9765 122.3823 119.5005 118.1157 117.4295 121.5237 121.0464 120.6643 119.6859 119.6483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 20 20 20 3 3 3 20 20 20 10 10 26 26 9 9 26 26 1 1 11 11 15 15 1 1 1 5 5 5 15 15 15 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 4 10 10 10 4 4 7 7 6 6 6 16 16 16 17 17 17 2 2 4 4 5 5 25 25 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 5 11 15 5 11 15 7 18 19 7 18 19 4 13 4 13 6 21 6 21 4 12 4 12 4 12 22 23 24 22 23 24 22 23 24 3 12 3 12 7 10 7 10 2 13 2 13 14 25 14 25 8 16 17 8 16 17 2 21 2 21 1 18 19 1 18 19 1 18 19 14 27 14 27 13 28 13 28 12 28 12 28 -65.2295 64.3454 179.1893 173.7598 -56.6654 58.1786 93.3532 -33.2675 -149.5258 -145.8874 87.4919 -28.7665 -1.1522 178.8467 179.8587 -0.1424 0.3771 -178.7667 179.3643 0.2204 22.7772 -159.3934 -107.1982 70.6312 137.4126 -44.758 -75.3024 46.2565 165.097 56.6695 178.2284 -62.9311 171.4678 -66.9733 51.8671 -4.0964 178.0608 176.6332 -1.2095 -2.6931 179.4456 176.6423 -1.219 -179.1116 0.8894 1.4382 -178.5608 -177.3373 2.2035 0.6801 -179.7791 26.0474 147.4218 -97.2145 -156.4522 -35.0778 80.2859 0.5321 179.5517 -177.3964 1.6232 -66.4074 61.2306 176.3384 171.7873 -60.5747 54.5331 56.2724 -176.0896 -60.9818 -179.9515 -0.1651 0.0473 179.8336 0.245 179.7994 -179.3019 0.2525 -0.613 179.8325 179.5996 0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6049 LenP2D= 21081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00408 0.00744 0.00811 0.01300 0.01531 0.01600 0.01961 0.02030 0.02044 0.02089 0.02158 0.02169 0.02196 0.02248 0.02315 0.02811 0.03600 0.04527 0.04783 0.05453 0.05495 0.05530 0.05617 0.06084 0.06689 0.08274 0.09426 0.09608 0.10198 0.12700 0.14398 0.15840 0.15993 0.16000 0.16000 0.16005 0.16018 0.16060 0.16146 0.16571 0.19552 0.22129 0.22401 0.23547 0.24459 0.24476 0.24928 0.28531 0.28994 0.29730 0.31343 0.33562 0.33901 0.33918 0.33961 0.34028 0.34145 0.34235 0.34364 0.34771 0.34959 0.35228 0.35435 0.35515 0.36038 0.36811 0.38832 0.39940 0.42681 0.43915 0.45048 0.45802 0.45896 0.46815 0.47998 0.50141 0.50476 RFO step: Lambda=-2.37152843D-07. 1 2 3 0.00138235 0.00000129 0.00000000 0.00000496 0.00000487 0.00000487 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.80100 2.79925 1.93826 2.64021 2.65036 1.92175 2.89799 2.96156 2.09586 2.70093 2.75867 2.73433 2.67173 2.85476 2.63426 2.91619 2.09638 2.09496 2.10306 2.09174 2.66630 2.05786 2.08751 2.09153 2.08706 2.68752 2.07427 2.65963 2.07061 2.07058 2.08194 1.92842 1.95721 1.90407 2.18624 2.19286 1.99620 1.98309 1.83585 1.91366 1.86353 1.86073 2.35100 2.06725 1.86489 2.17614 2.05247 2.05250 2.23831 1.86235 2.18001 1.98234 1.91687 1.91376 1.91240 1.86308 1.87155 1.94419 1.96554 1.88362 1.91125 1.89199 1.86393 1.87498 2.25305 2.15515 1.91835 2.11331 2.25140 1.94260 1.92379 1.93477 1.89438 1.87461 1.89205 2.14242 2.07223 2.06853 2.04034 2.12530 2.11752 2.10802 2.08486 2.09029 -1.17720 1.03834 3.06701 2.79980 -1.26784 0.76083 1.62335 -0.53186 -2.58488 -2.36623 1.76175 -0.29127 -0.00634 3.12960 3.12872 -0.01852 -0.00413 -3.12988 -3.13916 0.01827 0.43712 -2.77558 -1.81373 1.25675 2.46010 -0.75260 -1.17520 0.92773 3.02263 1.08282 -3.09744 -1.00253 3.09396 -1.08630 1.00860 -0.09837 3.11433 3.03082 -0.03966 -0.10178 3.11397 3.05121 -0.01623 -3.11851 0.02834 0.01387 -3.12246 -3.05206 0.08690 0.02356 -3.12067 0.51366 2.66198 -1.56887 -2.71457 -0.56625 1.48609 0.01270 3.13684 -3.05788 0.06626 -1.12383 1.06197 3.08941 3.00859 -1.08880 0.93864 0.98740 -3.10999 -1.08255 -3.13313 0.00176 0.00200 3.13689 0.00713 -3.13779 -3.13183 0.00644 -0.01971 3.12522 3.12855 -0.00970 -0.00004 -0.00006 0.00002 0.00006 0.00006 0.00001 0.00005 0.00004 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00007 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00024 -0.00006 -0.00001 -0.00008 0.00000 -0.00001 -0.00002 0.00004 0.00015 0.00009 -0.00011 0.00004 0.00004 0.00017 -0.00007 0.00002 0.00000 0.00002 0.00005 0.00009 0.00003 0.00002 0.00000 0.00007 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00016 0.00011 0.00012 -0.00012 0.00000 0.00022 0.00002 0.00015 -0.00012 -0.00028 -0.00002 -0.00015 0.00006 0.00009 0.00013 -0.00004 -0.00008 0.00001 -0.00008 0.00008 0.00002 -0.00003 -0.00007 -0.00002 0.00023 -0.00014 0.00028 -0.00003 0.00004 0.00003 -0.00012 -0.00023 -0.00007 0.00007 0.00000 -0.00006 -0.00002 0.00008 0.00029 0.00004 0.00008 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0.00011 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00009 0.00044 0.00061 -0.00017 0.00006 0.00011 -0.00019 -0.00013 0.00022 -0.00005 0.00009 0.00012 -0.00002 0.00005 -0.00004 0.00018 -0.00012 -0.00006 0.00010 -0.00001 -0.00007 0.00027 0.00002 0.00011 -0.00052 0.00020 -0.00011 0.00039 -0.00019 0.00029 -0.00027 -0.00011 -0.00011 0.00009 -0.00009 0.00000 0.00015 -0.00004 -0.00009 -0.00022 0.00005 -0.00004 0.00013 0.00009 0.00000 0.00005 0.00013 -0.00019 -0.00004 0.00000 0.00004 0.00001 -0.00009 0.00008 -0.00014 -0.00050 -0.00029 -0.00145 -0.00181 -0.00160 0.00029 0.00051 0.00057 0.00154 0.00176 0.00182 -0.00035 -0.00025 -0.00059 -0.00050 0.00110 0.00025 0.00135 0.00049 -0.00071 -0.00072 -0.00033 -0.00033 -0.00049 -0.00049 0.00130 0.00135 0.00135 0.00089 0.00094 0.00094 0.00103 0.00108 0.00108 0.00056 0.00056 0.00051 0.00051 0.00131 0.00108 0.00136 0.00113 -0.00044 -0.00053 -0.00048 -0.00057 -0.00027 -0.00006 -0.00026 -0.00005 -0.00233 -0.00280 -0.00285 -0.00205 -0.00252 -0.00257 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0.00181 0.00215 -0.00055 -0.00042 -0.00075 -0.00062 0.00140 0.00040 0.00160 0.00060 -0.00129 -0.00112 -0.00101 -0.00084 -0.00094 -0.00077 -0.00082 -0.00063 -0.00082 -0.00102 -0.00083 -0.00102 -0.00128 -0.00108 -0.00127 0.00087 0.00070 0.00082 0.00065 0.00160 0.00123 0.00164 0.00127 -0.00041 -0.00053 -0.00044 -0.00056 -0.00054 -0.00044 -0.00037 -0.00027 -0.00279 -0.00329 -0.00357 -0.00236 -0.00285 -0.00313 -0.00164 -0.00054 -0.00200 -0.00090 0.00131 0.00131 0.00064 0.00151 0.00152 0.00085 0.00184 0.00184 0.00118 -0.00008 -0.00017 0.00006 -0.00003 -0.00010 -0.00012 -0.00021 -0.00023 0.00025 0.00027 0.00035 0.00037 2.80045 2.79867 1.93813 2.64027 2.65034 1.92178 2.89818 2.96169 2.09586 2.70101 2.75877 2.73428 2.67173 2.85482 2.63432 2.91608 2.09648 2.09503 2.10326 2.09186 2.66636 2.05788 2.08753 2.09164 2.08715 2.68758 2.07429 2.65960 2.07063 2.07060 2.08183 1.92906 1.95797 1.90402 2.18618 2.19296 1.99623 1.98299 1.83623 1.91349 1.86334 1.86083 2.35084 2.06736 1.86494 2.17644 2.05232 2.05236 2.23842 1.86225 2.18002 1.98264 1.91687 1.91380 1.91187 1.86352 1.87131 1.94485 1.96531 1.88396 1.91100 1.89176 1.86360 1.87500 2.25302 2.15515 1.91844 2.11325 2.25138 1.94267 1.92388 1.93482 1.89445 1.87454 1.89182 2.14249 2.07229 2.06840 2.04028 2.12532 2.11757 2.10806 2.08484 2.09028 -1.17674 1.03848 3.06745 2.79851 -1.26945 0.75952 1.62347 -0.53176 -2.58445 -2.36440 1.76356 -0.28912 -0.00689 3.12917 3.12797 -0.01914 -0.00273 -3.12948 -3.13756 0.01887 0.43583 -2.77670 -1.81475 1.25590 2.45916 -0.75337 -1.17602 0.92710 3.02181 1.08180 -3.09826 -1.00355 3.09268 -1.08738 1.00733 -0.09750 3.11503 3.03164 -0.03901 -0.10018 3.11520 3.05285 -0.01496 -3.11892 0.02782 0.01343 -3.12302 -3.05260 0.08646 0.02319 -3.12094 0.51087 2.65869 -1.57243 -2.71692 -0.56910 1.48296 0.01106 3.13630 -3.05988 0.06536 -1.12252 1.06328 3.09005 3.01010 -1.08728 0.93949 0.98924 -3.10815 -1.08138 -3.13321 0.00158 0.00206 3.13686 0.00703 -3.13791 -3.13203 0.00621 -0.01946 3.12549 3.12890 -0.00933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.007103 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.605635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 3 8 20 9 10 26 5 11 15 5 6 9 12 7 10 8 16 17 18 19 13 21 22 23 24 14 25 14 27 28 1.4822 1.4813 1.0257 1.3971 1.4025 1.0169 1.5336 1.5672 1.1091 1.4293 1.4598 1.4469 1.4138 1.5107 1.394 1.5432 1.1094 1.1086 1.1129 1.1069 1.4109 1.089 1.1047 1.1068 1.1044 1.4222 1.0977 1.4074 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 8 9 9 10 1 1 1 5 5 11 5 5 6 3 3 4 4 4 7 6 6 6 8 8 16 1 1 1 7 7 18 2 2 4 2 2 6 3 3 3 22 22 23 5 5 14 9 9 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 20 20 10 26 26 5 11 15 11 15 15 6 9 9 4 12 12 7 10 10 8 16 17 16 17 17 7 18 19 18 19 19 4 13 13 6 21 21 22 23 24 23 24 24 14 25 25 14 27 27 13 28 28 119.2865 110.4905 112.1397 109.095 125.2624 125.6414 114.3739 113.6229 105.1867 109.6446 106.7726 106.6118 134.7023 118.4446 106.8502 124.6834 117.5981 117.5994 128.2455 106.7048 124.9051 113.58 109.8288 109.6504 109.5727 106.7468 107.2322 111.3937 112.6169 107.9236 109.5064 108.403 106.7955 107.4284 129.09 123.4807 109.9132 121.0839 128.9955 111.3026 110.2248 110.8541 108.5402 107.407 108.4063 122.7516 118.73 118.5183 116.9027 121.771 121.3252 120.7807 119.4539 119.7651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 8 20 20 20 3 3 3 20 20 20 10 10 26 26 9 9 26 26 1 1 11 11 15 15 1 1 1 5 5 5 15 15 15 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 4 10 10 10 4 4 7 7 6 6 6 16 16 16 17 17 17 2 2 4 4 5 5 25 25 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 5 11 15 5 11 15 7 18 19 7 18 19 4 13 4 13 6 21 6 21 4 12 4 12 4 12 22 23 24 22 23 24 22 23 24 3 12 3 12 7 10 7 10 2 13 2 13 14 25 14 25 8 16 17 8 16 17 2 21 2 21 1 18 19 1 18 19 1 18 19 14 27 14 27 13 28 13 28 12 28 12 -67.4488 59.4923 175.7267 160.4169 -72.642 43.5924 93.0112 -30.4733 -148.1025 -135.5748 100.9407 -16.6885 -0.3634 179.3128 179.2627 -1.0611 -0.2365 -179.3289 -179.8609 1.0468 25.0454 -159.029 -103.9193 72.0063 140.9536 -43.1208 -67.3341 53.155 173.184 62.041 -177.47 -57.441 177.2706 -62.2403 57.7887 -5.6363 178.4381 173.653 -2.2726 -5.8316 178.4173 174.8213 -0.9297 -178.6774 1.624 0.7948 -178.9038 -174.8699 4.9789 1.3499 -178.8013 29.4308 152.5202 -89.8894 -155.5333 -32.4438 85.1466 0.7278 179.7277 -175.2035 3.7963 -64.3906 60.8463 177.0099 172.3796 -62.3835 53.7801 56.5737 -178.1894 -62.0258 -179.5151 0.1008 0.1145 179.7303 0.4087 -179.782 -179.4404 0.3689 -1.1294 179.062 179.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.077410 0.000000 1.474032 4.849466 0.000000 3.039716 2.235595 2.616986 0.000000 2.544116 3.573764 1.524831 1.418881 0.000000 3.074981 2.226551 3.304282 1.433782 2.624418 0.000000 2.473945 3.666071 3.331241 2.624236 3.330912 1.490339 0.000000 1.463604 4.721661 2.485812 3.068693 3.132263 2.540492 1.524844 0.000000 4.428144 1.374787 3.870803 1.398503 2.431552 2.274319 3.727539 4.407192 0.000000 4.450179 1.364812 4.605361 2.265015 3.669146 1.380600 2.548887 3.822523 2.246404 0.000000 2.498809 5.690913 1.536491 3.579718 2.528225 4.240491 4.205897 3.059137 4.709707 5.479727 0.000000 3.800299 4.103323 2.516539 2.416461 1.416563 3.820736 4.715734 4.523113 2.745338 4.603345 3.153144 0.000000 5.266516 2.504864 4.381371 2.460102 2.860881 3.620785 5.019856 5.495175 1.397116 3.610161 5.089757 2.418899 0.000000 4.986061 3.707195 3.822981 2.806116 2.461641 4.206691 5.401201 5.518521 2.382773 4.588134 4.417883 1.392755 1.391079 0.000000 2.040615 5.559719 1.098938 3.354235 2.106672 4.153411 4.178653 3.364732 4.481221 5.417965 2.129503 2.636106 4.776513 3.995062 0.000000 3.397795 4.002541 4.276704 3.429692 4.268897 2.118230 1.097843 2.138141 4.349735 2.722061 4.925443 5.629852 5.702920 6.223212 5.188949 0.000000 2.701439 4.097275 3.760126 3.170160 3.818015 2.114965 1.098086 2.158993 4.205105 2.985053 4.865741 5.159037 5.466841 5.842260 4.389985 1.757013 0.000000 2.145302 4.802931 2.636658 3.200788 3.213472 2.834707 2.176385 1.094630 4.450319 4.014697 2.669149 4.502291 5.465186 5.464477 3.657504 2.491850 3.077485 0.000000 2.074268 5.660513 3.340109 4.136063 4.183222 3.446401 2.124449 1.097367 5.457774 4.625743 3.768152 5.559807 6.578527 6.597851 4.072679 2.389578 2.456972 1.747409 0.000000 1.020982 6.095393 2.032079 4.040005 3.390244 4.061472 3.275402 2.028627 5.425416 5.433693 2.653186 4.510580 6.197572 5.789264 2.278535 4.071386 3.407778 2.600817 2.168317 0.000000 5.205527 2.127685 5.547871 3.331138 4.719154 2.244967 2.978129 4.392811 3.261159 1.081177 6.391525 5.684352 4.573885 5.632409 6.376962 2.790575 3.283619 4.608561 5.018914 6.139011 0.000000 2.912285 5.358767 2.199361 3.478578 2.783625 3.974490 3.985516 2.934336 4.529821 5.102394 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0.25182 0.52120 0.24945 0.49894 0.19978 0.52053 0.24900 0.52090 0.25535 -0.4350 1.0753 -1.2128 1.6782 -66.3710 -73.1894 -89.6422 -6.1597 -0.1277 -1.9016 10.0299 3.2114 -13.2413 -6.1597 -0.1277 -1.9016 -36.4493 14.8411 3.4592 -19.2888 14.7448 -2.5871 -4.9591 2.9897 3.2825 0.0491 -1529.4545 -1262.2599 -210.6512 -51.4908 42.7041 -17.3955 -24.1835 6.8371 -5.4864 -468.4448 -361.9880 -281.3474 -18.6539 14.4958 -2.5606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116214 0.000000 1.482226 4.913524 0.000000 3.013646 2.292736 2.624712 0.000000 2.534741 3.631645 1.533551 1.429271 0.000000 3.064781 2.289546 3.338186 1.459824 2.666321 0.000000 2.498667 3.743789 3.405860 2.672740 3.406467 1.510672 0.000000 1.481298 4.802140 2.557211 3.111473 3.209392 2.555126 1.543182 0.000000 4.452439 1.397142 3.917246 1.446944 2.471143 2.334376 3.810354 4.492204 0.000000 4.455578 1.402509 4.642623 2.290014 3.706715 1.393989 2.575919 3.848389 2.280588 0.000000 2.552400 5.692029 1.567191 3.557071 2.534525 4.235207 4.273288 3.143837 4.701686 5.460208 0.000000 3.793826 4.152653 2.521811 2.431881 1.413817 3.863267 4.787359 4.600208 2.773985 4.640202 3.158983 0.000000 5.301833 2.535492 4.434213 2.517317 2.907377 3.693114 5.117256 5.598690 1.410944 3.660157 5.090415 2.460090 0.000000 5.008118 3.748410 3.858621 2.846393 2.489380 4.270093 5.493349 5.618598 2.401797 4.636074 4.424689 1.422173 1.407418 0.000000 2.070833 5.668998 1.109081 3.399997 2.136229 4.227349 4.273959 3.436534 4.568197 5.501483 2.163323 2.654838 4.865424 4.054050 0.000000 3.446808 4.092051 4.380187 3.509165 4.377997 2.156330 1.109359 2.181536 4.455283 2.754935 5.027398 5.737728 5.826412 6.348235 5.304182 0.000000 2.681479 4.195906 3.779318 3.188742 3.835443 2.153486 1.108607 2.143903 4.276170 3.063251 4.901129 5.169777 5.539418 5.887228 4.428947 1.785597 0.000000 2.168112 4.849998 2.716097 3.235228 3.302393 2.819248 2.183312 1.112891 4.516510 3.998279 2.747727 4.598887 5.560024 5.572747 3.736161 2.530650 3.073321 0.000000 2.104442 5.766067 3.402881 4.190684 4.257306 3.486998 2.164525 1.106902 5.558623 4.683868 3.865284 5.632031 6.692010 6.699391 4.124535 2.454630 2.465221 1.782040 0.000000 1.025682 6.134387 2.076868 4.022884 3.394803 4.054017 3.290215 2.095577 5.452842 5.438433 2.873836 4.513246 6.235301 5.815866 2.263568 4.133472 3.310032 2.756674 2.229877 0.000000 5.201846 2.174847 5.580002 3.358911 4.758469 2.244888 2.970505 4.387833 3.307623 1.088974 6.362793 5.728395 4.639661 5.693757 6.457722 2.765558 3.358567 4.554822 5.048029 6.129930 0.000000 2.896970 5.331894 2.221315 3.444197 2.814598 3.913109 3.979270 2.943269 4.519011 5.028253 1.104662 3.578717 5.054274 4.638412 3.098024 4.543794 4.807249 2.199083 3.697608 3.380988 5.853256 0.000000 2.775261 6.680964 2.209152 4.514242 3.498517 5.021204 4.763406 3.395492 5.743157 6.314727 1.106790 4.138272 6.171971 5.462191 2.513699 5.460416 5.306379 3.057864 3.825666 2.697830 7.151053 1.795210 0.000000 3.495312 5.989259 2.215438 3.945830 2.770719 4.891855 5.178065 4.184975 4.848803 6.002984 1.104425 2.866317 4.929146 4.049043 2.492387 5.958229 5.801672 3.760046 4.958695 3.814839 6.974375 1.780445 1.793507 0.000000 4.087895 5.249602 2.683206 3.427442 2.166944 4.801627 5.541709 5.103857 3.871364 5.686508 3.095870 1.097654 3.440160 2.172104 2.442535 6.526323 5.877884 5.092521 6.050418 4.601371 6.770329 3.768881 3.912184 2.552530 0.000000 6.132239 1.016944 5.895595 3.276076 4.556853 3.266108 4.670632 5.789285 2.150981 2.159494 6.628168 4.901494 2.886128 4.249768 6.622495 4.901180 5.082553 5.802641 6.729567 7.149353 2.559574 6.234971 7.640667 6.853682 5.993492 0.000000 6.377162 2.872893 5.529059 3.512117 4.003070 4.524659 6.004465 6.606257 2.195310 4.199478 6.133307 3.460120 1.095722 2.187449 5.939277 6.623796 6.410592 6.542286 7.693794 7.319795 5.046594 6.044046 7.224698 5.909389 4.350097 2.830876 0.000000 5.945795 4.681505 4.701027 3.941593 3.467443 5.364087 6.581429 6.646937 3.404132 5.673651 5.136129 2.180740 2.170838 1.095703 4.730107 7.442667 6.951047 6.573223 7.716366 6.682184 6.711495 5.425515 6.127118 4.566520 2.485048 5.043204 2.521096 0.000000 0.9834955 0.7407411 0.4521183 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6043 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.128170114693 -574.192490249670 -0.064320134977 -574.340467545128 -0.147977295458 -574.002446180871 0.338021364257 -574.350299554899 -0.347853374028 -574.388975904983 -0.038676350084 -574.389191001025 -0.000215096042 -574.389207842488 -0.000016841463 -574.389212963069 -0.000005120581 -574.389313140095 -0.000100177026 -574.389313351100 -0.000000211005 -574.389313383195 -0.000000032095 -574.389313539041 -0.000000155846 -574.389313549492 -0.000000010451 -574.389313549882 -0.000000000390 -574.389313549942 -0.000000000060 -574.389313549933 0.000000000009 -574.389313550 17 5.723186900975e+02 -3.106560659132e+03 1.074461380804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71155780e-01 4.23057812e-01 -4.77149976e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 1 -0.002578916 0.000990192 0.002166351 -0.035771372 0.001264866 -0.001997537 -0.001975479 -0.004635242 0.009248312 0.029291691 -0.007849109 0.004807488 0.000312128 -0.008256178 0.001340353 0.015465961 0.007311707 -0.002217680 -0.000577075 0.006606448 -0.003922813 0.004830657 0.012295757 0.007631483 -0.025125101 -0.008994920 -0.002804186 0.012110957 0.014244979 -0.000124506 -0.002687574 -0.006929128 -0.008960825 0.023654587 0.003020723 0.000574949 -0.010950044 0.002423813 -0.001357235 -0.015177211 -0.005112491 -0.001299874 0.000431058 -0.006051651 0.004345487 0.001161669 0.007261246 -0.003886470 0.005785102 -0.001109304 0.006298020 -0.004367049 -0.001794200 -0.011640150 0.006312873 0.003246243 0.000513701 0.006534967 -0.004119049 0.006195320 0.002951186 0.005191513 -0.000476698 -0.001021778 0.003907316 -0.004859434 0.007512596 -0.000166831 0.001300814 -0.003396184 -0.005032913 -0.001482111 0.004289317 -0.004234405 0.001340678 -0.005904123 0.001069573 -0.000617098 -0.007665759 0.000484599 -0.000639814 -0.003447087 -0.005033552 0.000523477 0.035771372 0.008466359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.399952620768 -574.399964231134 -0.000011610366 -574.399963771275 0.000000459859 -574.399964564494 -0.000000793219 -574.399964571595 -0.000000007101 -574.399964582182 -0.000000010587 -574.399964582329 -0.000000000147 -574.399964582337 -0.000000000008 -574.399964582337 0.000000000000 -574.399964582 9 5.714351550633e+02 -3.084568722167e+03 1.064060481075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -14.032302 -13.969253 -9.926925 -9.925998 -9.918553 -9.911791 -9.898318 -9.893603 -9.892599 -9.890230 -9.889209 -9.885053 -9.882662 -9.875812 -0.886419 -0.814898 -0.752417 -0.715187 -0.693735 -0.655957 -0.633700 -0.631808 -0.576259 -0.549290 -0.531871 -0.516317 -0.487294 -0.455671 -0.444806 -0.422931 -0.411514 -0.405384 -0.377794 -0.372243 -0.370414 -0.359150 -0.354194 -0.344568 -0.333992 -0.321930 -0.317044 -0.303387 -0.295891 -0.288613 -0.278722 -0.271055 -0.225599 -0.189266 -0.166019 -0.155414 -0.032534 -0.001467 0.035020 0.057872 0.068423 0.098873 0.112582 0.115781 0.118224 0.125142 0.130906 0.136354 0.147651 0.149957 0.158547 0.164096 0.169047 0.177672 0.180795 0.194294 0.197052 0.201255 0.206282 0.214974 0.225935 0.231094 0.244910 0.253296 0.262421 0.269233 0.286721 0.292575 0.296849 0.312633 0.325597 0.342515 0.347534 0.354477 0.358791 0.370698 0.375052 0.379362 0.382301 0.383933 0.387710 0.394899 0.398399 0.411024 0.419978 0.426549 0.444297 0.456181 0.465513 0.471618 0.497253 0.509095 0.516613 0.524371 0.530106 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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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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0.10383 0.12469 1.17429 0.81377 0.74359 0.52725 0.88986 0.91579 0.81930 -0.02260 -0.00119 0.23596 1.17439 0.81379 0.75542 0.41809 0.89975 0.91356 0.76664 -0.18453 -0.23342 0.19007 1.17431 0.81390 0.74642 0.39356 0.90495 0.88283 0.82103 -0.12028 -0.19446 0.21707 1.17427 0.81414 0.72487 0.63555 0.85965 0.89184 0.92467 0.10195 0.15330 0.18826 1.17434 0.81423 0.73009 0.64353 0.91361 0.82447 0.88675 0.18927 0.06447 0.19611 1.17433 0.81393 0.75978 0.31783 0.92762 0.83625 0.82695 -0.05320 -0.05729 0.20765 1.17433 0.81415 0.74908 0.52642 0.83168 0.92804 0.84293 0.09485 0.20602 0.26879 1.17429 0.81428 0.72646 0.68334 0.90814 0.90951 0.87758 0.22409 0.24024 0.15512 1.17434 0.81405 0.74518 0.56105 0.91113 0.92059 0.79423 0.10609 0.16918 0.27641 1.17431 0.81416 0.74411 0.53738 0.92595 0.90641 0.80444 0.16032 0.06120 0.26180 1.17440 0.81417 0.75240 0.52325 0.91594 0.92069 0.77042 0.03224 0.07113 0.25261 0.51792 0.25943 0.51261 0.30413 0.50992 0.26347 0.51449 0.28426 0.51743 0.28144 0.50839 0.23059 0.51529 0.22199 0.51103 0.26438 0.51147 0.28154 0.51105 0.25771 0.51726 0.26066 0.49488 0.20489 0.51521 0.25800 0.51685 0.26555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.314311 -0.410414 -0.316219 -0.096023 0.486245 0.360681 -0.468511 -0.436857 0.246143 -0.436296 -0.713037 -0.472256 -0.390079 -0.227249 0.222646 0.183263 0.226608 0.201251 0.201131 0.261022 0.262726 0.224595 0.206992 0.231244 0.222075 0.300230 0.226794 0.217603 0.00000 -6.30031508e-02 4.46811345e-01 -3.57230353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1601 1.1357 -0.9080 1.4628 -65.9198 -73.5514 -89.4461 -5.5231 1.7047 -2.4234 10.3859 2.7544 -13.1403 -5.5231 1.7047 -2.4234 -36.6956 15.8876 5.4603 -18.2938 16.1381 1.6113 -2.1870 3.2812 3.2077 0.5440 -1545.4060 -1296.3500 -224.4774 -56.9929 63.5963 -24.5332 -25.4827 11.4122 0.7447 -477.6689 -360.9357 -289.6292 -20.4621 16.3041 -6.8091 0 -574.3999646 6.297E-9 3.752E-5 7.7216894,2.0478243,-9.7695137,-4.1063215,1.267392,-1.8017101 C01 [X(C12H14N2)] -0.0630032 0.4468113 -0.3572304 @ 0.000004576 0.000017227 -0.000072990 -0.000040445 0.000022243 -0.000058245 0.000046937 -0.000008703 0.000046306 0.000017688 -0.000074420 -0.000031631 -0.000031703 0.000095608 0.000032331 -0.000031315 0.000056374 -0.000026617 -0.000029996 -0.000088459 -0.000045379 -0.000041900 -0.000042564 0.000120367 -0.000013095 -0.000046669 0.000035237 0.000067584 0.000024433 0.000127116 -0.000008531 0.000002862 -0.000045294 0.000038292 0.000018630 -0.000016571 -0.000003311 0.000001133 0.000001811 -0.000029050 0.000003337 0.000014580 -0.000008945 0.000009266 0.000006700 0.000045401 -0.000002823 -0.000052030 -0.000008127 0.000056237 0.000014130 -0.000006359 -0.000014308 -0.000073142 0.000020346 0.000007549 0.000003350 0.000010742 -0.000005898 0.000016777 0.000008569 0.000019168 0.000022385 -0.000006438 0.000012984 0.000006026 0.000031360 -0.000021564 0.000004938 -0.000008382 -0.000017103 0.000004453 -0.000018532 -0.000019150 0.000007915 -0.000000178 0.000000098 -0.000039028 -0.000007570 0.000008246 0.000006311 0.000002380 -0.000013736 -0.000009806 172.1418 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000020582 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13999.inp" -scrdir="/scratch/" chk=000020582-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 000020582 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000039 0.016527 0.004021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.6731342615 168 392 168 50 50 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116214 0.000000 1.482225 4.913524 0.000000 3.013645 2.292736 2.624712 0.000000 2.534741 3.631644 1.533552 1.429271 0.000000 3.064780 2.289546 3.338186 1.459824 2.666321 0.000000 2.498666 3.743790 3.405859 2.672740 3.406467 1.510672 0.000000 1.481297 4.802140 2.557210 3.111472 3.209392 2.555126 1.543182 0.000000 4.452439 1.397141 3.917247 1.446944 2.471143 2.334377 3.810354 4.492204 0.000000 4.455577 1.402509 4.642623 2.290014 3.706716 1.393989 2.575920 3.848389 2.280588 0.000000 2.552400 5.692029 1.567191 3.557071 2.534525 4.235208 4.273288 3.143837 4.701687 5.460209 0.000000 3.793825 4.152653 2.521811 2.431881 1.413816 3.863267 4.787358 4.600207 2.773985 4.640202 3.158983 0.000000 5.301833 2.535492 4.434213 2.517318 2.907377 3.693115 5.117256 5.598690 1.410944 3.660158 5.090416 2.460090 0.000000 5.008118 3.748410 3.858622 2.846393 2.489379 4.270092 5.493348 5.618597 2.401797 4.636074 4.424689 1.422173 1.407417 0.000000 2.070834 5.668997 1.109081 3.399996 2.136229 4.227348 4.273958 3.436534 4.568197 5.501483 2.163322 2.654837 4.865423 4.054050 0.000000 3.446807 4.092052 4.380187 3.509164 4.377997 2.156330 1.109360 2.181536 4.455284 2.754935 5.027398 5.737728 5.826412 6.348235 5.304182 0.000000 2.681479 4.195906 3.779318 3.188742 3.835443 2.153485 1.108607 2.143903 4.276170 3.063251 4.901130 5.169777 5.539418 5.887228 4.428947 1.785597 0.000000 2.168111 4.849998 2.716097 3.235228 3.302393 2.819247 2.183312 1.112891 4.516510 3.998279 2.747726 4.598886 5.560024 5.572746 3.736160 2.530650 3.073322 0.000000 2.104442 5.766067 3.402881 4.190684 4.257307 3.486998 2.164525 1.106902 5.558624 4.683869 3.865283 5.632031 6.692010 6.699391 4.124535 2.454631 2.465222 1.782041 0.000000 1.025683 6.134387 2.076867 4.022884 3.394803 4.054017 3.290215 2.095577 5.452842 5.438434 2.873835 4.513246 6.235301 5.815866 2.263568 4.133472 3.310032 2.756674 2.229876 0.000000 5.201845 2.174847 5.580002 3.358911 4.758469 2.244889 2.970506 4.387833 3.307623 1.088974 6.362794 5.728395 4.639662 5.693757 6.457722 2.765559 3.358567 4.554823 5.048029 6.129930 0.000000 2.896970 5.331894 2.221316 3.444198 2.814599 3.913109 3.979269 2.943269 4.519011 5.028253 1.104662 3.578717 5.054274 4.638412 3.098024 4.543794 4.807249 2.199083 3.697608 3.380988 5.853257 0.000000 2.775261 6.680964 2.209152 4.514242 3.498518 5.021204 4.763406 3.395492 5.743157 6.314728 1.106789 4.138271 6.171971 5.462190 2.513699 5.460417 5.306379 3.057864 3.825666 2.697830 7.151054 1.795210 0.000000 3.495312 5.989259 2.215438 3.945830 2.770719 4.891855 5.178064 4.184976 4.848803 6.002984 1.104425 2.866317 4.929145 4.049042 2.492387 5.958229 5.801673 3.760046 4.958695 3.814839 6.974375 1.780446 1.793508 0.000000 4.087894 5.249601 2.683206 3.427442 2.166944 4.801627 5.541708 5.103857 3.871365 5.686508 3.095870 1.097654 3.440160 2.172104 2.442535 6.526323 5.877884 5.092520 6.050417 4.601371 6.770329 3.768881 3.912184 2.552529 0.000000 6.132239 1.016945 5.895596 3.276076 4.556853 3.266108 4.670633 5.789285 2.150981 2.159494 6.628168 4.901494 2.886128 4.249768 6.622495 4.901180 5.082553 5.802641 6.729568 7.149353 2.559574 6.234971 7.640667 6.853682 5.993492 0.000000 6.377162 2.872893 5.529060 3.512118 4.003070 4.524659 6.004465 6.606257 2.195310 4.199478 6.133307 3.460120 1.095722 2.187449 5.939277 6.623796 6.410592 6.542286 7.693794 7.319796 5.046594 6.044047 7.224698 5.909389 4.350098 2.830876 0.000000 5.945795 4.681505 4.701028 3.941594 3.467443 5.364087 6.581429 6.646937 3.404132 5.673651 5.136130 2.180741 2.170837 1.095703 4.730107 7.442667 6.951048 6.573222 7.716366 6.682185 6.711495 5.425515 6.127117 4.566520 2.485049 5.043205 2.521097 0.000000 C12H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,14,12,13,7,8,10,3,6,5,9,4,1,2/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3/rA:28NNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3s4;s4;s6;s1s7;s2s4;s2s6;s3;s5;s9;s12s13;s3;s7;s7;s8;s8;s1;s10;s11;s11;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9834956 0.7407411 0.4521183 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= 6328 NPrTT= 32214 LenC2= 6043 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.157886172530 -574.211624400934 -0.053738228403 -574.346071762381 -0.134447361448 -573.955245278223 0.390826484158 -574.354072830193 -0.398827551970 -574.399448870286 -0.045376040092 -574.399819265524 -0.000370395238 -574.399873850833 -0.000054585309 -574.399876794678 -0.000002943845 -574.399950019269 -0.000073224591 -574.399950227938 -0.000000208669 -574.399950247057 -0.000000019118 -574.399950450210 -0.000000203153 -574.399950458975 -0.000000008766 -574.399950459630 -0.000000000654 -574.399950459688 -0.000000000058 -574.399950459706 -0.000000000018 -574.399950460 17 5.714352396742e+02 -3.084568867717e+03 1.064060543321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 3.78D+02 1.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 8.92D+01 1.93D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 4.10D-01 5.23D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.11D-04 8.86D-04. 49 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.27D-08 9.37D-06. 4 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.85D-12 8.77D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.14D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.028 -1.634 172.411 4.158 5.834 79.018 299.398 7.805 347.653 18.981 23.509 130.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380.900S 2017-04-25T17:03:12.000+02:00 -14.03230 -13.96925 -9.92692 -9.92600 -9.91855 -9.91179 -9.89832 -9.89360 -9.89260 -9.89023 -9.88921 -9.88505 -9.88266 -9.87581 -0.88642 -0.81490 -0.75241 -0.71519 -0.69373 -0.65596 -0.63370 -0.63181 -0.57626 -0.54929 -0.53187 -0.51632 -0.48729 -0.45567 -0.44481 -0.42293 -0.41151 -0.40538 -0.37779 -0.37224 -0.37041 -0.35915 -0.35419 -0.34457 -0.33399 -0.32193 -0.31704 -0.30339 -0.29589 -0.28861 -0.27872 -0.27105 -0.22560 -0.18927 -0.16602 -0.15541 -0.03253 -0.00147 0.03502 0.05787 0.06843 0.09887 0.11258 0.11578 0.11823 0.12514 0.13091 0.13636 0.14765 0.14996 0.15855 0.16410 0.16905 0.17767 0.18080 0.19430 0.19705 0.20125 0.20628 0.21497 0.22594 0.23110 0.24491 0.25330 0.26242 0.26924 0.28672 0.29257 0.29684 0.31263 0.32560 0.34252 0.34754 0.35448 0.35879 0.37070 0.37506 0.37937 0.38231 0.38393 0.38771 0.39490 0.39840 0.41102 0.41998 0.42655 0.44430 0.45618 0.46551 0.47162 0.49726 0.50910 0.51661 0.52437 0.53011 0.56259 0.57923 0.58990 0.60328 0.61263 0.62728 0.63570 0.64448 0.65649 0.70523 0.73085 0.75928 0.78521 0.81307 0.83766 0.84542 0.87726 0.88279 0.93723 0.94016 0.94590 0.95602 0.97105 0.98793 1.01515 1.04185 1.04775 1.09061 1.10247 1.12002 1.13145 1.13860 1.15486 1.17243 1.18903 1.21595 1.23130 1.25163 1.27188 1.31412 1.37034 1.44940 1.46166 1.48240 1.51048 22.32640 22.53481 22.57995 22.59384 22.61108 22.62146 22.65122 22.68289 22.70847 22.72774 22.77514 22.81526 31.51057 31.52527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.314320 -0.410393 -0.316174 -0.095923 0.486276 0.360632 -0.468480 -0.436927 0.246099 -0.436297 -0.713016 -0.472274 -0.390077 -0.227263 0.222637 0.183263 0.226600 0.201263 0.201140 0.261020 0.262721 0.224586 0.206974 0.231236 0.222072 0.300226 0.226794 0.217605 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 N N C C C C C C C C C C C C -0.053300 -0.110167 -0.093537 -0.095923 0.486276 0.360632 -0.058617 -0.034523 0.246099 -0.173577 -0.050220 -0.250202 -0.163284 -0.009658 0.00000 6.91435957e-02 4.45392275e-01 3.57861480e-01 1.63027677e+02 -1.63418103e+00 1.72410804e+02 4.15833087e+00 5.83399972e+00 7.90184477e+01 -9.0064 -0.0010 -0.0008 -0.0005 6.9101 11.5975 59.8916 119.0219 168.5078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7951 119.0103 168.5072 218.1217 226.3182 255.3436 288.5443 304.2645 335.1049 343.6289 424.8060 467.4721 472.9104 494.5946 509.0333 541.7231 560.9443 586.7273 625.4124 632.3398 668.8628 699.9813 749.7914 786.0706 795.7626 804.8900 852.9502 879.3286 886.3509 919.7985 950.3683 980.3412 1006.4004 1035.0268 1048.3520 1071.9230 1082.6055 1095.8246 1128.3178 1155.4809 1192.2424 1199.0206 1230.4445 1236.0777 1258.9805 1275.1143 1292.2921 1334.7694 1345.5390 1353.2059 1374.9131 1376.5473 1386.0909 1416.2214 1439.3496 1448.4917 1457.0931 1461.0818 1466.2656 1485.7925 1502.4671 1563.9383 1587.6524 1624.7119 2928.9263 2961.9474 2974.5397 2979.0314 3015.6232 3027.1544 3072.3788 3085.4811 3110.7312 3129.1399 3154.2618 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