Gaussian 09 GINC-KIMIK2031 CBGUSER 000271826 EM64L-G09RevD.01 15-Mar-2018 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 204.1405999999999 0 1 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24365.inp" -scrdir="/scratch/" chk=000271826.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 000271826 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 12 13 13 14 16 16 16 9 12 9 7 13 15 6 7 9 17 8 18 19 10 15 20 21 11 22 14 25 16 23 24 14 26 27 28 29 30 1.3678 1.4672 1.2095 1.3599 1.3599 1.1559 1.5388 1.5189 1.5265 1.1301 1.5345 1.1106 1.1132 1.4113 1.4523 1.1194 1.1159 1.3944 1.0934 1.3995 1.0908 1.513 1.1045 1.1055 1.4022 1.0965 1.0871 1.0968 1.0976 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 6 6 6 7 7 9 5 5 5 8 8 18 3 3 5 6 6 6 15 15 20 1 1 2 7 7 11 10 10 14 1 1 1 16 16 23 3 3 14 11 11 13 12 12 12 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 12 13 7 9 17 9 17 17 8 18 19 18 19 19 5 10 10 15 20 21 20 21 21 2 5 5 11 22 22 14 25 25 16 23 24 23 24 24 14 26 26 13 27 27 28 29 30 29 30 30 117.973 118.2713 114.9662 111.4451 108.4429 108.2799 107.1744 106.0832 112.855 109.4879 109.3899 110.1226 109.1434 105.5814 118.4348 122.0809 119.478 112.3642 110.0154 109.4618 110.0671 109.7537 104.9117 122.5362 110.9629 126.5006 118.8786 120.2413 120.8722 119.4761 120.1807 120.3432 109.8127 108.4638 100.4896 112.8005 113.4687 111.0122 122.8537 115.6637 121.4826 118.4395 120.9037 120.6568 111.4552 111.7558 111.2573 107.6789 107.3112 107.1471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 4 4 15 15 8 8 2 2 -1 -2 179.9077 estimate D2E/DX2|estimate D2E/DX2 179.9053 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 12 12 9 9 9 13 13 7 7 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 3 3 5 5 7 7 22 22 10 10 25 25 1 1 1 23 23 23 24 24 24 3 3 26 26 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 9 9 12 12 12 7 7 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 2 5 16 23 24 5 10 14 26 8 18 19 8 18 19 8 18 19 3 10 3 10 3 10 1 2 1 2 1 2 15 20 21 15 20 21 15 20 21 11 22 11 22 14 25 14 25 13 27 13 27 28 29 30 28 29 30 28 29 30 11 27 11 27 -1.3336 178.4922 -77.409 46.271 162.7757 -179.1442 -0.0598 0.063 -179.8905 73.8372 -163.1254 -47.8726 -162.4788 -39.4414 75.8113 -46.0715 76.9658 -167.7814 -0.2705 -179.3793 -125.6174 55.2737 120.3368 -58.772 -16.3037 163.5137 111.0933 -69.0893 -134.1427 45.6747 68.7905 -54.2175 -169.001 -53.893 -176.9009 68.3156 -169.3606 67.6314 -47.1521 0.0522 179.0381 179.1273 -1.8868 -0.0451 179.9028 -179.0244 0.9236 0.0474 179.9876 -179.9005 0.0398 -171.4618 -50.9207 68.8059 67.4326 -172.0262 -52.2996 -59.9077 60.6334 -179.64 -0.0575 -179.9979 179.8934 -0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7098 LenP2D= 23567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.76D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00257 0.00360 0.00583 0.00646 0.00781 0.01525 0.01996 0.02061 0.02076 0.02102 0.02108 0.02114 0.02131 0.02198 0.03811 0.03878 0.04464 0.04731 0.05039 0.05103 0.05211 0.05621 0.05689 0.05852 0.05937 0.06997 0.07542 0.08117 0.08359 0.11651 0.12214 0.13768 0.15506 0.15869 0.15991 0.16000 0.16001 0.16005 0.16010 0.16075 0.16497 0.18450 0.19893 0.21776 0.21998 0.22388 0.22626 0.23368 0.24345 0.24471 0.25608 0.26691 0.27144 0.28739 0.29650 0.30427 0.30998 0.31339 0.31891 0.32029 0.32306 0.32612 0.33071 0.33187 0.33594 0.33909 0.33973 0.34065 0.34127 0.34412 0.34738 0.35160 0.37729 0.38094 0.41050 0.43776 0.44584 0.45935 0.51363 0.52301 0.53450 0.91765 1.25822 RFO step: Lambda=-9.64947037D-08. 1 2 3 0.00105880 0.00000107 0.00000000 0.00000043 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.62717 2.83429 2.36892 2.58121 2.58070 2.25662 2.91718 2.91538 2.90680 2.09390 2.93584 2.08743 2.08124 2.68130 2.78403 2.08864 2.09083 2.66506 2.06849 2.67383 2.06930 2.89220 2.08635 2.08143 2.66773 2.07126 2.06804 2.08969 2.08565 2.08401 2.03490 2.06246 1.98863 1.97259 1.91477 1.87847 1.87407 1.82581 1.97375 1.90553 1.90768 1.91196 1.87842 1.88438 2.05592 2.13344 2.09379 1.97996 1.90241 1.90774 1.90888 1.89283 1.86881 2.15746 1.95576 2.16944 2.07745 2.08821 2.11741 2.07734 2.10020 2.10564 1.93074 1.89183 1.80344 1.94553 1.95935 1.92699 2.15167 2.02084 2.11067 2.06398 2.11937 2.09982 1.91333 1.93672 1.93491 1.88788 1.88678 1.90292 3.12591 3.14367 -0.01432 -3.12235 -1.50080 0.63722 2.68201 3.12878 -0.00510 -0.00080 3.13890 1.17332 -2.97651 -0.91884 -2.95829 -0.82493 1.23274 -0.92817 1.20519 -3.02033 0.18989 -2.95924 -2.01202 1.12203 2.31405 -0.83508 -0.51165 2.66378 1.69970 -1.40805 -2.59387 0.58156 1.04047 -1.09089 -3.12808 -1.08929 3.06253 1.02535 -3.13387 1.01795 -1.01924 0.00710 3.13268 -3.12661 -0.00103 -0.00314 3.14042 -3.12844 0.01511 -0.00232 -3.13961 3.13730 0.00002 -3.05588 -0.97169 1.14560 1.12096 -3.07803 -0.96074 -1.05137 1.03282 -3.13307 0.00449 -3.14136 -3.13511 0.00222 0.00008 0.00000 0.00005 0.00000 0.00002 -0.00008 0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00004 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00016 -0.00007 0.00005 0.00000 0.00003 -0.00004 0.00009 0.00002 -0.00017 0.00005 0.00010 -0.00006 0.00003 0.00002 0.00009 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00006 -0.00003 -0.00001 -0.00003 -0.00008 -0.00024 0.00014 0.00003 0.00023 0.00010 -0.00005 -0.00006 -0.00006 -0.00004 0.00012 0.00000 0.00001 0.00001 -0.00006 -0.00021 0.00009 0.00013 -0.00009 0.00015 -0.00023 -0.00005 0.00027 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00026 -0.00009 -0.00017 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00024 0.00000 0.00007 -0.00007 0.00014 0.00011 0.00017 -0.00011 -0.00006 0.00019 0.00048 0.00055 0.00046 0.00074 -0.00057 0.00018 0.00019 0.00022 0.00017 0.00025 0.00031 0.00026 0.00034 0.00038 0.00033 0.00041 -0.00175 -0.00047 -0.00172 -0.00044 -0.00206 -0.00078 -0.00181 -0.00155 -0.00181 -0.00155 -0.00162 -0.00136 -0.00053 -0.00051 -0.00062 -0.00049 -0.00047 -0.00058 -0.00057 -0.00055 -0.00067 0.00061 0.00072 -0.00072 -0.00062 -0.00026 -0.00020 -0.00036 -0.00030 -0.00010 -0.00003 -0.00016 -0.00009 0.00053 0.00029 0.00047 0.00049 0.00025 0.00043 0.00047 0.00023 0.00041 0.00015 0.00008 0.00014 0.00007 0.00017 -0.00006 0.00004 0.00000 0.00003 -0.00005 0.00010 0.00003 -0.00017 0.00007 0.00011 -0.00006 0.00003 0.00002 0.00009 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 -0.00007 -0.00027 0.00014 0.00001 0.00024 0.00011 -0.00005 -0.00007 -0.00007 -0.00004 0.00012 0.00000 0.00000 0.00000 -0.00007 -0.00021 0.00011 0.00014 -0.00010 0.00015 -0.00026 -0.00002 0.00027 -0.00001 -0.00002 0.00003 0.00003 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1.97252 1.91449 1.87861 1.87408 1.82605 1.97387 1.90548 1.90761 1.91189 1.87838 1.88450 2.05593 2.13344 2.09380 1.97989 1.90220 1.90785 1.90902 1.89273 1.86896 2.15720 1.95573 2.16972 2.07743 2.08819 2.11745 2.07737 2.10017 2.10565 1.93102 1.89174 1.80326 1.94551 1.95932 1.92702 2.15167 2.02086 2.11066 2.06397 2.11938 2.09982 1.91309 1.93672 1.93498 1.88780 1.88692 1.90303 3.12612 3.14366 -0.01443 -3.12211 -1.50029 0.63782 2.68252 3.12951 -0.00563 -0.00062 3.13908 1.17363 -2.97625 -0.91850 -2.95786 -0.82455 1.23319 -0.92767 1.20565 -3.01980 0.18812 -2.95977 -2.01380 1.12149 2.31193 -0.83597 -0.51346 2.66233 1.69793 -1.40946 -2.59546 0.58033 1.03989 -1.09145 -3.12875 -1.08984 3.06201 1.02471 -3.13450 1.01735 -1.01996 0.00768 3.13337 -3.12732 -0.00164 -0.00339 3.14022 -3.12880 0.01482 -0.00241 -3.13964 3.13716 -0.00007 -3.05531 -0.97137 1.14611 1.12147 -3.07778 -0.96030 -1.05086 1.03308 -3.13263 0.00463 -3.14128 -3.13498 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.004329 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.770587e-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 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 12 13 13 14 16 16 16 9 12 9 7 13 15 6 7 9 17 8 18 19 10 15 20 21 11 22 14 25 16 23 24 14 26 27 28 29 30 1.3902 1.4998 1.2536 1.3659 1.3656 1.1942 1.5437 1.5428 1.5382 1.108 1.5536 1.1046 1.1013 1.4189 1.4732 1.1053 1.1064 1.4103 1.0946 1.4149 1.095 1.5305 1.104 1.1014 1.4117 1.0961 1.0944 1.1058 1.1037 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 6 6 6 7 7 9 5 5 5 8 8 18 3 3 5 6 6 6 15 15 20 1 1 2 7 7 11 10 10 14 1 1 1 16 16 23 3 3 14 11 11 13 12 12 12 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 12 13 7 9 17 9 17 17 8 18 19 18 19 19 5 10 10 15 20 21 20 21 21 2 5 5 11 22 22 14 25 25 16 23 24 23 24 24 14 26 26 13 27 27 28 29 30 29 30 30 116.591 118.1703 113.9402 113.0211 109.708 107.6286 107.3765 104.6111 113.0877 109.1786 109.3017 109.5472 107.6257 107.967 117.7958 122.2374 119.9654 113.4431 108.9999 109.3053 109.3708 108.4512 107.0752 123.6133 112.0566 124.2999 119.0289 119.6457 121.3189 119.0229 120.3327 120.6443 110.6233 108.3937 103.3297 111.4708 112.2624 110.4084 123.2818 115.7858 120.9322 118.2575 121.4311 120.311 109.6258 110.9659 110.8622 108.1676 108.1047 109.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 4 15 8 2 -1 179.1016 -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 12 12 9 9 9 13 13 7 7 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 3 3 5 5 7 7 22 22 10 10 25 25 1 1 1 23 23 23 24 24 24 3 3 26 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 9 9 12 12 12 7 7 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 2 5 16 23 24 5 10 14 26 8 18 19 8 18 19 8 18 19 3 10 3 10 3 10 1 2 1 2 1 2 15 20 21 15 20 21 15 20 21 11 22 11 22 14 25 14 25 13 27 13 27 28 29 30 28 29 30 28 29 30 11 27 11 -0.8204 -178.8973 -85.9898 36.5097 153.6679 179.2658 -0.292 -0.0456 179.8457 67.2262 -170.5412 -52.6456 -169.4976 -47.265 70.6306 -53.1801 69.0524 -173.052 10.88 -169.5519 -115.2804 64.2878 132.585 -47.8468 -29.3155 152.6232 97.3858 -80.6754 -148.618 33.3208 59.6146 -62.5035 -179.2256 -62.4117 175.4703 58.7482 -179.5578 58.3242 -58.3979 0.4067 179.4893 -179.1417 -0.0591 -0.1798 179.9327 -179.2465 0.866 -0.1329 -179.8862 179.7542 0.001 -175.0889 -55.6735 65.6383 64.2262 -176.3584 -55.0465 -60.2391 59.1763 -179.5118 0.2571 -179.9868 -179.6288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261223 0.000000 4.073958 4.315625 0.000000 5.496276 5.638247 5.254220 0.000000 2.386432 2.447314 2.474489 3.886659 0.000000 2.611433 3.681704 2.822924 3.492894 1.538820 0.000000 3.353893 3.071696 1.359860 4.848891 1.518857 2.578357 0.000000 4.135291 4.923419 3.161760 2.608253 2.560610 1.534452 3.242976 0.000000 1.367804 1.209452 3.542120 4.965283 1.526495 2.532941 2.468111 3.886049 0.000000 4.094353 3.014302 2.424796 5.715294 2.531480 3.883199 1.411310 4.527865 2.971392 0.000000 5.282504 4.280224 2.807851 6.796904 3.806451 4.992995 2.416023 5.476121 4.279400 1.394442 0.000000 1.467250 2.720696 5.388343 6.733896 3.765012 4.051890 4.625346 5.565984 2.430311 5.107880 6.230828 0.000000 5.225992 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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3.229913 2.438567 5.304675 2.565156 3.898053 1.418885 4.430257 3.078986 0.000000 5.213645 4.495468 2.832925 6.349529 3.855055 5.018802 2.438063 5.377807 4.365279 1.410287 0.000000 1.499840 2.771593 5.153809 7.223587 3.823631 4.224355 4.558399 5.776944 2.459467 5.123421 6.153005 0.000000 4.960363 5.322271 1.365649 6.142833 3.748435 4.184541 2.343496 4.330676 4.604686 2.767512 2.426160 6.134923 0.000000 5.588054 5.422001 2.444131 6.730241 4.327847 5.141492 2.785273 5.342480 5.009554 2.434578 1.414931 6.612889 1.411699 0.000000 5.077482 5.185960 4.138713 1.194150 3.071974 2.530852 3.821451 1.473248 4.420128 4.757403 5.789187 6.489312 5.244197 6.006248 0.000000 2.491776 3.349075 6.319006 7.379676 4.556002 4.781741 5.617863 6.282137 3.229592 6.203511 7.372310 1.530486 7.424360 7.932108 6.790151 0.000000 3.262411 2.595710 3.257421 3.149756 1.108042 2.182757 2.151487 2.779812 2.110389 2.748299 4.102355 4.521093 4.403523 4.788824 2.689228 5.018830 0.000000 2.723550 3.776646 3.896835 3.681577 2.173380 1.104621 3.520373 2.186814 2.716401 4.722552 5.946375 4.020997 5.261679 6.179265 2.811371 4.228906 2.568656 0.000000 2.627970 4.143283 2.582802 4.568448 2.172539 1.101342 2.776703 2.159339 2.899159 4.170474 5.110571 4.049921 3.872859 4.995424 3.447123 4.807838 3.086423 1.784289 0.000000 4.709929 5.312289 2.499569 3.210147 2.842978 2.180201 2.870674 1.105263 4.310451 4.055347 4.761370 6.208889 3.484487 4.530829 2.114766 6.927395 3.131110 3.091394 2.467873 0.000000 4.837316 5.841664 3.906545 3.199095 3.527961 2.185020 4.169793 1.106418 4.744871 5.471078 6.362933 6.259973 5.037002 6.183182 2.103905 6.666524 3.799485 2.507071 2.473608 1.778737 0.000000 4.190137 2.710481 3.415892 5.317461 2.757917 4.260034 2.178950 4.885583 2.964234 1.094598 2.189038 5.055167 3.861316 3.438753 4.962120 5.966484 2.621851 4.893833 4.711200 4.704625 5.962410 0.000000 2.124491 2.449702 5.298940 7.603935 4.057421 4.802031 4.564709 6.318746 2.579313 4.821640 5.767158 1.104048 6.130519 6.373946 6.940827 2.190499 4.662681 4.738957 4.702825 6.644212 6.938800 4.633998 0.000000 2.055347 3.757702 5.345927 7.907766 4.451815 4.633854 5.013113 6.161811 3.275407 5.676306 6.556997 1.101446 6.234561 6.814822 7.062778 2.198377 5.296752 4.497430 4.199416 6.522359 6.523411 5.776684 1.811134 0.000000 6.023659 4.991265 3.927942 7.074600 4.741379 6.009804 3.436520 6.368019 5.099993 2.178946 1.095027 6.819514 3.428381 2.186454 6.641525 8.011862 4.847530 6.886566 6.158086 5.770926 7.383347 2.532331 6.288353 7.270161 0.000000 5.624248 6.281213 2.090126 6.734754 4.582291 4.722416 3.314705 4.718736 5.462248 3.862843 3.431706 6.788245 1.096064 2.187456 5.767810 8.094964 5.297239 5.796869 4.235300 3.791924 5.228753 4.956070 6.876277 6.740341 4.354614 0.000000 6.595045 6.433718 3.422837 7.676763 5.421167 6.188034 3.878898 6.308976 6.067944 3.438565 2.194218 7.549664 2.179433 1.094360 6.974528 8.916808 5.867285 7.240102 5.980268 5.422142 7.097691 4.364841 7.262277 7.680375 2.543765 2.527424 0.000000 3.445946 4.159437 7.255574 8.466759 5.601375 5.865421 6.571017 7.375714 4.206158 7.060243 8.161116 2.168437 8.288129 8.734916 7.894740 1.105818 6.064203 5.320840 5.824010 8.000083 7.738454 6.786272 2.554909 2.539394 8.732965 8.942668 9.675177 0.000000 2.724244 4.027296 6.446069 7.180419 4.698281 4.563431 5.884421 5.992389 3.626309 6.675517 7.873908 2.183872 7.634449 8.311793 6.549474 1.103677 5.190169 3.849148 4.546721 6.734218 6.204861 6.538175 3.107708 2.552010 8.611913 8.212709 9.317114 1.789417 0.000000 2.801579 2.887133 6.432847 6.909384 4.372761 4.781130 5.539684 6.203653 3.054317 5.994284 7.249848 2.181910 7.568674 7.971135 6.477590 1.102810 4.597651 4.183804 5.049355 6.896147 6.688285 5.586963 2.514135 3.111233 7.818980 8.340642 8.988537 1.788004 1.796660 0.000000 0.5507160 0.3997512 0.2815516 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= 184 184 185 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7096 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.72D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.376078125131 -724.354708347191 0.021369777940 -724.542568640335 -0.187860293144 -724.575676080063 -0.033107439728 -724.654280806679 -0.078604726615 -724.657309272583 -0.003028465904 -724.657547636955 -0.000238364372 -724.657678151390 -0.000130514435 -724.657690629049 -0.000012477659 -724.657779101159 -0.000088472111 -724.657779031553 0.000000069606 -724.657779350654 -0.000000319101 -724.657779439662 -0.000000089008 -724.657779460997 -0.000000021335 -724.657779463839 -0.000000002842 -724.657779463861 -0.000000000022 -724.657779463886 -0.000000000025 -724.657779463912 -0.000000000026 -724.657779464 18 7.217724943908e+02 -3.796139606479e+03 1.296397135274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88678464e-01 -1.79372127e+00 6.34672408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002818444 0.004225945 0.018246333 -0.002358592 -0.023028738 -0.064951505 -0.002536886 0.003441220 0.005349779 -0.016928950 0.065526546 -0.053684018 -0.005685095 0.015601242 -0.004347256 -0.006270813 -0.008675405 0.008418795 0.004107388 -0.000440420 -0.000617017 0.013817958 -0.004764973 0.015928376 0.006603715 0.022992816 0.043369839 -0.005873782 0.002225920 -0.006446857 0.003803246 -0.005428104 -0.009327299 -0.001223694 -0.007450442 0.008269981 0.001171547 0.000962181 0.006555409 0.007337002 -0.003009857 0.004937049 0.016623047 -0.054018758 0.047271981 -0.006241865 0.004328300 -0.008816361 -0.002387475 -0.009367555 0.005857744 0.005203349 0.000841520 -0.000939682 0.001874600 0.004868171 -0.005073567 -0.007976715 0.001056531 -0.000992658 -0.000760597 0.000502272 -0.005980424 -0.000590020 0.000995773 0.000328129 -0.002642400 -0.001003637 -0.000452951 -0.004600265 -0.003668610 -0.004911287 0.001014483 -0.001316689 -0.002559945 0.000399007 -0.000261172 -0.000541131 0.004559226 -0.002125746 0.001157702 -0.004077294 -0.004150546 0.000471992 -0.000646048 0.002283956 0.004807881 0.001467483 -0.001141741 -0.001329031 0.065526546 0.015832289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.669694522256 -724.669881716717 -0.000187194461 -724.669881008852 0.000000707865 -724.669882321001 -0.000001312149 -724.669970045355 -0.000087724354 -724.669965539279 0.000004506076 -724.669970696633 -0.000005157354 -724.669970753010 -0.000000056377 -724.669970799809 -0.000000046799 -724.669970805020 -0.000000005211 -724.669970805433 -0.000000000413 -724.669970805495 -0.000000000062 -724.669970805507 -0.000000000013 -724.669970806 13 7.210903639419e+02 -3.775926003671e+03 1.286739152268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813609 -18.767260 -14.012364 -14.007812 -10.036759 -9.963307 -9.963227 -9.949653 -9.943578 -9.937948 -9.936085 -9.936042 -9.928961 -9.925174 -9.914409 -9.899954 -1.014877 -0.937170 -0.880943 -0.831296 -0.762348 -0.742757 -0.715369 -0.707248 -0.669665 -0.599105 -0.593837 -0.581916 -0.554172 -0.506754 -0.484900 -0.465903 -0.451963 -0.449374 -0.433829 -0.424444 -0.412102 -0.406862 -0.404791 -0.389855 -0.372592 -0.369482 -0.360999 -0.357934 -0.346135 -0.342228 -0.330619 -0.327266 -0.315626 -0.299728 -0.292840 -0.285200 -0.282235 -0.270814 -0.263583 -0.249324 -0.231856 -0.218113 -0.075886 -0.067260 -0.045299 -0.008889 -0.002539 0.042630 0.066051 0.074581 0.084629 0.095549 0.097918 0.112169 0.115890 0.118591 0.127661 0.134501 0.137927 0.143796 0.151177 0.152771 0.159877 0.165195 0.184683 0.186950 0.187522 0.194173 0.201914 0.214196 0.216731 0.224282 0.230403 0.237041 0.241053 0.252201 0.257813 0.266018 0.270857 0.285074 0.291884 0.300581 0.308713 0.314638 0.325998 0.331033 0.334690 0.343790 0.349740 0.352193 0.358683 0.360595 0.374027 0.376976 0.395115 0.408208 0.413334 0.417482 0.424903 0.436401 0.450159 0.471897 0.485167 0.492083 0.508981 0.517788 0.531041 0.537931 0.554078 0.566529 0.576873 0.588481 0.604616 0.619725 0.636096 0.659196 0.695177 0.716799 0.720433 0.740979 0.769534 0.804662 0.810426 0.812182 0.837829 0.850061 0.870933 0.881545 0.895511 0.899785 0.936977 0.941159 0.954287 0.969054 0.993850 1.015895 1.053478 1.069685 1.078687 1.093753 1.108511 1.121427 1.132703 1.151926 1.176765 1.197170 1.236753 1.279951 1.290972 1.336334 1.370185 1.411522 1.476607 1.522708 1.685727 1.738875 22.310175 22.433215 22.465965 22.481068 22.505731 22.571332 22.597020 22.606772 22.624670 22.649206 22.681701 22.727606 31.491716 31.534143 41.501582 41.549832 29.115623 29.116835 22.045652 22.047917 15.956447 15.955218 15.959606 15.955574 15.949860 15.956776 15.955799 15.955335 15.955377 15.954006 15.957350 15.956819 2.484434 2.813964 1.821750 2.203445 1.477781 1.712240 1.553532 1.577504 1.601833 1.634046 1.488780 1.586247 1.577331 1.597099 1.080232 1.261703 1.233820 1.377254 1.493496 1.340868 1.326851 1.879698 1.279634 1.317418 1.350770 1.292008 1.350955 1.300928 1.351622 1.326071 1.320576 1.413358 1.463215 1.903904 1.859119 1.483984 1.431956 1.358718 2.296061 1.390610 2.258327 1.877847 1.753835 1.553092 2.130863 1.771543 1.726339 2.154871 1.781562 1.451169 1.255740 1.179172 1.135734 1.244762 1.231603 1.242469 1.158858 1.415306 1.434936 1.516933 1.162206 1.405125 1.118843 1.400240 1.546208 1.315297 1.277417 1.575850 1.411064 1.417108 1.378852 1.233248 1.359155 1.467861 1.242213 1.655326 1.555710 1.515486 1.480511 1.643278 1.583376 1.500176 1.421466 1.455810 1.747457 1.828246 2.099719 1.713298 1.612633 1.765575 1.471681 1.632392 1.655797 1.924371 1.868501 1.991125 2.482764 1.830916 2.399154 2.044013 2.369090 2.236948 1.730720 1.956024 1.993787 2.043815 1.892243 2.411943 2.107675 2.842973 2.740126 1.913105 2.386971 2.144033 2.006383 2.184867 2.290596 2.393152 2.157441 2.561407 2.593289 2.922822 2.667358 2.690917 2.692726 2.966970 2.891405 2.905371 3.649292 2.798059 2.762542 2.960318 2.884906 3.050813 2.810679 2.757606 2.909276 2.797446 2.608724 2.719413 2.673679 2.651802 2.965178 2.696253 2.642242 2.854116 2.880625 2.843783 2.905235 3.674431 3.180084 3.121724 3.648056 3.227555 5.093046 5.314654 57.407022 57.407524 57.412817 57.405480 57.404891 57.402972 57.407451 57.382388 57.396200 57.387278 57.382118 57.386321 80.061591 80.069379 105.848817 105.840570 7.210903639419D+02 PT2484.900S 2018-03-15T10:40:32.000+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 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.249441 -0.220446 -0.043478 0.004774 -0.283610 -0.397395 0.121332 -0.471448 0.237386 -0.289802 -0.197043 -0.255573 -0.376077 -0.177451 -0.177494 -0.684588 0.281665 0.226818 0.251322 0.280291 0.249902 0.281117 0.228822 0.220680 0.244795 0.242931 0.237748 0.225998 0.229652 0.258612 0.00000 -9.96331 -9.96323 -9.94965 -9.94358 -9.93795 -9.93608 -9.93604 -9.92896 -9.92517 -9.91441 -9.89995 -1.01488 -0.93717 -0.88094 -0.83130 -0.76235 -0.74276 -0.71537 -0.70725 -0.66966 -0.59910 -0.59384 -0.58192 -0.55417 -0.50675 -0.48490 -0.46590 -0.45196 -0.44937 -0.43383 -0.42444 -0.41210 -0.40686 -0.40479 -0.38986 -0.37259 -0.36948 -0.36100 -0.35793 -0.34614 -0.34223 -0.33062 -0.32727 -0.31563 -0.29973 -0.29284 -0.28520 -0.28223 -0.27081 -0.26358 -0.24932 -0.23186 -0.21811 -0.07589 -0.06726 -0.04530 -0.00889 -0.00254 0.04263 0.06605 0.07458 0.08463 0.09555 0.09792 0.11217 0.11589 0.11859 0.12766 0.13450 0.13793 0.14380 0.15118 0.15277 0.15988 0.16519 0.18468 0.18695 0.18752 0.19417 0.20191 0.21420 0.21673 0.22428 0.23040 0.23704 0.24105 0.25220 0.25781 0.26602 0.27086 0.28507 0.29188 0.30058 0.30871 0.31464 0.32600 0.33103 0.33469 0.34379 0.34974 0.35219 0.35868 0.36060 0.37403 0.37698 0.39512 0.40821 0.41333 0.41748 0.42490 0.43640 0.45016 0.47190 0.48517 0.49208 0.50898 0.51779 0.53104 0.53793 0.55408 0.56653 0.57687 0.58848 0.60462 0.61973 0.63610 0.65920 0.69518 0.71680 0.72043 0.74098 0.76953 0.80466 0.81043 0.81218 0.83783 0.85006 0.87093 0.88155 0.89551 0.89979 0.93698 0.94116 0.95429 0.96905 0.99385 1.01589 1.05348 1.06969 1.07869 1.09375 1.10851 1.12143 1.13270 1.15193 1.17677 1.19717 1.23675 1.27995 1.29097 1.33633 1.37018 1.41152 1.47661 1.52271 1.68573 1.73887 22.31018 22.43322 22.46596 22.48107 22.50573 22.57133 22.59702 22.60677 22.62467 22.64921 22.68170 22.72761 31.49172 31.53414 41.50158 41.54983 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85926 0.95236 0.89780 1.09135 1.14418 1.17677 0.29539 0.34918 0.35578 1.13253 0.85915 0.97406 0.86292 1.18769 1.12702 1.06316 0.41324 0.39189 0.23530 1.15973 0.83032 0.88464 0.75559 0.94380 0.89728 1.08913 0.07619 0.23097 0.18402 1.16043 0.82964 0.95206 0.74601 0.82726 0.94731 0.93789 0.23081 0.19382 0.20157 1.17425 0.81393 0.72042 0.68106 0.85053 0.88138 0.92162 0.04008 0.08815 0.11024 1.17428 0.81419 0.72537 0.65563 0.89174 0.88110 0.88780 0.13870 0.11792 0.12867 1.17443 0.81393 0.76378 0.40461 0.85682 0.80665 0.88289 0.01579 0.13804 0.00472 1.17423 0.81420 0.72571 0.65836 0.94558 0.86391 0.88568 0.17293 0.08642 0.12956 1.17466 0.81384 0.80490 0.27649 0.81029 0.78679 0.82874 0.08591 0.11522 0.05880 1.17437 0.81406 0.75485 0.53708 0.87547 0.80371 0.94120 0.07250 0.15429 0.16999 1.17444 0.81414 0.76019 0.51790 0.86763 0.79102 0.93642 0.07380 0.17889 0.07532 1.17445 0.81419 0.75171 0.60505 0.77526 0.82415 0.97232 0.04441 0.11719 0.17841 1.17443 0.81416 0.76962 0.49509 0.83413 0.78602 0.96061 0.15878 0.20130 0.17435 1.17440 0.81417 0.75702 0.51377 0.88828 0.81283 0.90991 0.17091 0.20895 -0.07627 1.17469 0.81381 0.78942 0.34090 0.77225 0.86573 0.85550 0.21674 0.16010 0.16775 1.17423 0.81440 0.72757 0.67652 0.87260 0.91128 0.93538 0.13326 0.19328 0.22600 0.50673 0.19830 0.51270 0.26851 0.50816 0.23176 0.50048 0.21432 0.50505 0.24523 0.51044 0.21769 0.51029 0.25471 0.51577 0.25930 0.51437 0.24267 0.51645 0.24130 0.51307 0.25243 0.50676 0.27317 0.50847 0.26380 0.50816 0.24078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.254479 -0.246953 -0.051670 -0.026793 -0.281666 -0.415393 0.138341 -0.456577 0.244359 -0.297525 -0.189761 -0.257131 -0.368493 -0.173967 -0.156894 -0.664523 0.294975 0.218797 0.260078 0.285200 0.249717 0.271868 0.234999 0.224931 0.242958 0.242246 0.234500 0.220068 0.227723 0.251063 0.00000 -2.90875823e-02 -1.84511186e+00 8.60792992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0739 -4.6898 2.1879 5.1756 -75.8777 -110.2703 -94.5328 -4.4312 -3.2722 7.9314 17.6825 -16.7100 -0.9725 -4.4312 -3.2722 7.9314 10.1510 -165.5757 17.6493 -7.6419 -59.9210 5.3796 29.0736 -8.7379 31.1703 6.0020 -2613.4886 -2564.2814 -664.2160 -62.1103 -66.4804 -94.0343 -29.2654 -117.2483 -133.0847 -726.4518 -581.8894 -416.0864 -42.8013 -22.6739 -43.6512 0 -724.6699708 7.669E-9 3.559E-5 13.1465359,-12.4234976,-0.7230384,-3.2944707,-2.4328036,5.8968367 C01 [X(C12H14N2O2)] -0.0290876 -1.8451119 0.860793 @ -0.000042644 -0.000090331 0.000036860 -0.000048239 -0.000042997 -0.000034397 -0.000000878 0.000037495 0.000002143 0.000006012 -0.000051423 0.000057698 -0.000062938 -0.000098224 -0.000041613 -0.000031656 0.000017082 -0.000025381 -0.000027022 -0.000049404 0.000012699 0.000049622 0.000013146 0.000070529 0.000130667 0.000137924 0.000006193 0.000017465 -0.000000668 -0.000022580 -0.000002740 0.000006738 0.000016036 -0.000012966 0.000022975 -0.000009221 0.000015163 -0.000006589 0.000000076 0.000007515 0.000000563 -0.000009629 -0.000024658 0.000075667 -0.000080021 -0.000012928 0.000042729 -0.000039432 0.000018822 0.000041688 0.000013397 0.000023707 -0.000003818 0.000002003 0.000016454 -0.000013257 0.000006570 -0.000010438 -0.000027443 -0.000005165 -0.000011878 0.000020355 -0.000003352 0.000001326 0.000008152 0.000005312 0.000005565 0.000008817 -0.000002630 0.000002078 0.000000720 0.000015941 -0.000003208 -0.000000357 -0.000004341 0.000001517 -0.000002132 -0.000000410 -0.000006062 0.000001642 -0.000001149 0.000002127 -0.000016171 0.000019861 -0.000000647 -0.000016606 -0.000005169 0.000000860 -0.000016274 0.000019171 204.1405999999999 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271826 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25089.inp" -scrdir="/scratch/" chk=000271826-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 000271826 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000049 0.107532 0.031441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.4265189633 188 440 188 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331046 0.000000 3.834935 4.368231 0.000000 5.892867 5.623432 5.111842 0.000000 2.430012 2.472003 2.492220 3.842540 0.000000 2.753748 3.717128 2.824296 3.573892 1.543705 0.000000 3.270676 3.177255 1.365915 4.612822 1.542756 2.587646 0.000000 4.300236 4.975891 3.145088 2.667315 2.584094 1.553578 3.192664 0.000000 1.390241 1.253577 3.481516 5.075093 1.538211 2.570281 2.486674 3.951269 0.000000 4.098164 3.229913 2.438567 5.304676 2.565157 3.898053 1.418885 4.430257 3.078987 0.000000 5.213645 4.495467 2.832925 6.349530 3.855055 5.018801 2.438063 5.377807 4.365280 1.410287 0.000000 1.499840 2.771594 5.153808 7.223588 3.823632 4.224355 4.558400 5.776945 2.459467 5.123421 6.153005 0.000000 4.960364 5.322271 1.365649 6.142833 3.748436 4.184540 2.343496 4.330676 4.604687 2.767513 2.426161 6.134924 0.000000 5.588054 5.422001 2.444131 6.730241 4.327847 5.141491 2.785272 5.342479 5.009554 2.434578 1.414931 6.612889 1.411700 0.000000 5.077482 5.185959 4.138712 1.194150 3.071973 2.530852 3.821450 1.473248 4.420128 4.757402 5.789186 6.489312 5.244196 6.006247 0.000000 2.491775 3.349075 6.319005 7.379676 4.556001 4.781741 5.617863 6.282136 3.229591 6.203511 7.372310 1.530486 7.424361 7.932107 6.790150 0.000000 3.262411 2.595710 3.257420 3.149756 1.108041 2.182756 2.151487 2.779812 2.110390 2.748299 4.102355 4.521093 4.403523 4.788823 2.689227 5.018830 0.000000 2.723550 3.776646 3.896834 3.681578 2.173380 1.104621 3.520373 2.186815 2.716401 4.722552 5.946375 4.020997 5.261679 6.179265 2.811371 4.228905 2.568656 0.000000 2.627971 4.143283 2.582802 4.568449 2.172539 1.101342 2.776703 2.159339 2.899159 4.170474 5.110572 4.049921 3.872859 4.995424 3.447123 4.807837 3.086423 1.784289 0.000000 4.709930 5.312289 2.499570 3.210146 2.842979 2.180201 2.870674 1.105263 4.310452 4.055348 4.761370 6.208890 3.484487 4.530829 2.114766 6.927395 3.131110 3.091394 2.467874 0.000000 4.837316 5.841664 3.906545 3.199094 3.527960 2.185020 4.169793 1.106418 4.744871 5.471078 6.362933 6.259973 5.037001 6.183182 2.103905 6.666523 3.799484 2.507070 2.473607 1.778738 0.000000 4.190137 2.710481 3.415891 5.317462 2.757917 4.260033 2.178950 4.885583 2.964234 1.094598 2.189038 5.055167 3.861317 3.438752 4.962119 5.966483 2.621851 4.893833 4.711200 4.704626 5.962409 0.000000 2.124491 2.449702 5.298940 7.603935 4.057421 4.802031 4.564708 6.318746 2.579313 4.821640 5.767157 1.104049 6.130520 6.373945 6.940827 2.190500 4.662681 4.738957 4.702825 6.644212 6.938800 4.633997 0.000000 2.055346 3.757702 5.345927 7.907766 4.451814 4.633854 5.013113 6.161811 3.275406 5.676306 6.556997 1.101445 6.234561 6.814822 7.062777 2.198376 5.296751 4.497430 4.199415 6.522359 6.523411 5.776682 1.811134 0.000000 6.023660 4.991265 3.927942 7.074601 4.741380 6.009804 3.436521 6.368019 5.099994 2.178946 1.095027 6.819514 3.428382 2.186454 6.641525 8.011862 4.847530 6.886567 6.158086 5.770927 7.383348 2.532332 6.288353 7.270161 0.000000 5.624249 6.281213 2.090127 6.734754 4.582292 4.722415 3.314704 4.718735 5.462249 3.862843 3.431706 6.788245 1.096064 2.187456 5.767809 8.094963 5.297239 5.796869 4.235301 3.791924 5.228753 4.956070 6.876277 6.740341 4.354614 0.000000 6.595045 6.433718 3.422837 7.676763 5.421168 6.188034 3.878898 6.308975 6.067944 3.438565 2.194219 7.549664 2.179433 1.094360 6.974527 8.916808 5.867285 7.240102 5.980268 5.422141 7.097690 4.364841 7.262276 7.680375 2.543766 2.527424 0.000000 3.445945 4.159437 7.255573 8.466760 5.601374 5.865420 6.571017 7.375714 4.206157 7.060243 8.161116 2.168436 8.288129 8.734915 7.894739 1.105818 6.064202 5.320840 5.824010 8.000083 7.738453 6.786271 2.554910 2.539393 8.732965 8.942667 9.675176 0.000000 2.724244 4.027297 6.446069 7.180419 4.698281 4.563431 5.884421 5.992389 3.626309 6.675517 7.873908 2.183872 7.634449 8.311793 6.549474 1.103676 5.190169 3.849148 4.546721 6.734219 6.204860 6.538175 3.107709 2.552010 8.611913 8.212710 9.317114 1.789417 0.000000 2.801579 2.887133 6.432846 6.909385 4.372761 4.781130 5.539684 6.203653 3.054316 5.994284 7.249848 2.181910 7.568674 7.971135 6.477589 1.102810 4.597651 4.183804 5.049355 6.896148 6.688285 5.586963 2.514135 3.111233 7.818981 8.340642 8.988537 1.788003 1.796660 0.000000 C12H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,11,14,8,6,10,15,13,5,7,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,11.3,12.3,13.1,14.2,15.1/rA:30OO1N2N1CCC3CC3C3C3CC3C3C2CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s1s2s5;s7;s10;s1;s3;s11s13;s4s8;s12;s5;s6;s6;s8;s8;s10;s12;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507160 0.3997512 0.2815516 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= 7750 NPrTT= 39718 LenC2= 7096 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.72D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.392939891560 -724.320854293588 0.072085597973 -724.532190541545 -0.211336247957 -724.583590522459 -0.051399980914 -724.664594861046 -0.081004338587 -724.669295371085 -0.004700510039 -724.669621742990 -0.000326371904 -724.669874202769 -0.000252459779 -724.669895708082 -0.000021505313 -724.669898730922 -0.000003022841 -724.669964705055 -0.000065974132 -724.669964945485 -0.000000240430 -724.669964866965 0.000000078520 -724.669965057851 -0.000000190886 -724.669965061996 -0.000000004145 -724.669965062828 -0.000000000832 -724.669965062932 -0.000000000104 -724.669965062903 0.000000000029 -724.669965062940 -0.000000000037 -724.669965063 19 7.210904410068e+02 -3.775926122721e+03 1.286739197687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 2.45D+02 5.89D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.65D+02 2.81D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 4.79D-01 5.83D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.30D-04 2.01D-03. 59 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 3.19D-08 1.97D-05. 3 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.36D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 7.52D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.978 16.561 133.818 4.176 -0.656 133.492 228.622 38.788 216.433 16.975 -3.545 301.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1717.400S 2018-03-15T10:47:50.000+01:00 -18.81363 -18.76726 -14.01236 -14.00782 -10.03675 -9.96329 -9.96323 -9.94965 -9.94358 -9.93794 -9.93608 -9.93604 -9.92896 -9.92516 -9.91440 -9.89996 -1.01488 -0.93717 -0.88094 -0.83130 -0.76234 -0.74275 -0.71537 -0.70725 -0.66966 -0.59911 -0.59383 -0.58191 -0.55417 -0.50676 -0.48490 -0.46590 -0.45196 -0.44937 -0.43383 -0.42444 -0.41210 -0.40686 -0.40479 -0.38986 -0.37259 -0.36948 -0.36100 -0.35794 -0.34614 -0.34223 -0.33062 -0.32727 -0.31562 -0.29973 -0.29284 -0.28520 -0.28224 -0.27081 -0.26359 -0.24932 -0.23186 -0.21811 -0.07587 -0.06726 -0.04529 -0.00890 -0.00254 0.04263 0.06605 0.07459 0.08464 0.09556 0.09792 0.11217 0.11589 0.11860 0.12766 0.13451 0.13793 0.14380 0.15115 0.15276 0.15986 0.16519 0.18469 0.18695 0.18752 0.19420 0.20191 0.21421 0.21674 0.22431 0.23040 0.23709 0.24107 0.25221 0.25782 0.26600 0.27078 0.28508 0.29189 0.30059 0.30870 0.31461 0.32599 0.33107 0.33468 0.34380 0.34976 0.35220 0.35869 0.36060 0.37405 0.37703 0.39512 0.40822 0.41334 0.41748 0.42491 0.43642 0.45018 0.47188 0.48516 0.49206 0.50903 0.51780 0.53102 0.53793 0.55407 0.56653 0.57686 0.58853 0.60463 0.61970 0.63610 0.65920 0.69521 0.71679 0.72043 0.74100 0.76952 0.80465 0.81049 0.81219 0.83784 0.85007 0.87095 0.88155 0.89550 0.89980 0.93699 0.94119 0.95433 0.96907 0.99384 1.01589 1.05348 1.06970 1.07866 1.09375 1.10850 1.12142 1.13271 1.15193 1.17676 1.19715 1.23673 1.27995 1.29096 1.33633 1.37021 1.41150 1.47658 1.52273 1.68572 1.73882 22.31018 22.43322 22.46597 22.48106 22.50574 22.57134 22.59703 22.60676 22.62468 22.64921 22.68171 22.72761 31.49171 31.53415 41.50157 41.54983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.254440 -0.247031 -0.051665 -0.026758 -0.281826 -0.415251 0.138447 -0.456561 0.244516 -0.297494 -0.189733 -0.257206 -0.368660 -0.173932 -0.156966 -0.664648 0.294975 0.218760 0.260047 0.285201 0.249732 0.271855 0.235030 0.224948 0.242922 0.242289 0.234482 0.220113 0.227767 0.251086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.254440 -0.247031 -0.051665 -0.026758 0.013149 0.063556 0.138447 0.078372 0.244516 -0.025639 0.053190 0.202772 -0.126370 0.060551 -0.156966 0.034319 0.00000 2.14566023e-01 -1.59017893e+00 -1.25365786e+00 1.52978167e+02 1.65607184e+01 1.33817984e+02 4.17577571e+00 -6.56333950e-01 1.33491984e+02 -5.5099 -0.0003 -0.0001 0.0007 0.6032 6.7185 23.3783 31.9474 46.2532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3395 31.9330 46.1943 57.1013 67.6566 90.3958 108.6615 143.9279 167.9887 202.3842 220.2896 251.6249 276.8936 316.7077 366.1166 376.2281 404.6600 410.7966 462.5737 485.6420 551.5638 566.5570 617.1018 666.6487 707.4027 740.1795 753.7854 771.9631 794.9591 817.0011 847.2020 870.5363 904.0584 919.0557 963.0397 963.8559 1005.5079 1006.6702 1014.5574 1026.9245 1043.0278 1085.1329 1096.3250 1103.7173 1152.4141 1156.3770 1169.1201 1185.1976 1203.4890 1230.8044 1263.6145 1279.4434 1292.9564 1301.3238 1316.4124 1334.6255 1355.7411 1361.4948 1393.4410 1412.2552 1449.6460 1453.1578 1455.4922 1458.5465 1464.5072 1484.8685 1562.9722 1580.2932 1621.4057 2190.9742 2993.9447 3000.3650 3004.0613 3027.4994 3032.5142 3062.7600 3089.1192 3095.2649 3104.8910 3121.4665 3129.6840 3142.9347 3159.4729 3173.7678 5.2222 6.3668 4.9216 3.0271 7.2959 4.3605 4.2890 3.8449 4.0029 4.3391 1.3191 2.6387 3.4417 3.0196 5.6054 2.9758 3.3738 3.6980 4.2847 3.3744 4.3958 4.0296 6.9836 3.9776 4.5948 3.1685 1.6116 2.6199 2.2082 1.4064 3.9649 2.4503 1.4105 2.6201 3.6608 1.7346 1.5414 1.8947 2.9737 2.8893 2.3702 2.0084 2.1793 2.3556 1.8932 1.6349 1.0799 1.6338 2.0825 1.6128 1.4166 1.1500 1.4773 1.9521 1.8235 1.5751 1.2899 1.4252 1.2324 1.9803 1.2582 1.0846 1.5314 1.1540 1.0427 1.0520 5.9722 5.5341 9.5663 12.3994 1.0361 1.0822 1.0598 1.0651 1.0597 1.0976 1.0974 1.1030 1.1006 1.1065 1.0885 1.0893 1.0948 1.1017 0.0017 0.0038 0.0062 0.0058 0.0197 0.0210 0.0298 0.0469 0.0666 0.1047 0.0377 0.0984 0.1555 0.1785 0.4427 0.2482 0.3255 0.3677 0.5402 0.4689 0.7879 0.7621 1.5669 1.0415 1.3547 1.0228 0.5395 0.9199 0.8222 0.5531 1.6767 1.0941 0.6792 1.3039 2.0004 0.9495 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