Gaussian 09 GINC-KIMIK2107 CBGUSER 000130640 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2174.inp" -scrdir="/scratch/" chk=000130640.chk nprocshared=8 mem=21GB #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 000130640 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 4 4 5 9 6 7 15 8 16 17 18 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2496 1.2369 1.3185 1.4642 1.4678 1.5444 1.523 1.0949 1.4541 1.0966 1.0955 1.0966 1.395 1.3949 1.0975 1.0985 1.095 1.3949 1.0855 1.395 1.0869 1.3947 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 2 3 3 3 6 6 7 1 1 5 5 5 5 16 16 17 6 6 10 3 3 3 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 9 9 3 6 7 15 7 15 15 5 8 8 16 17 18 17 18 18 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 114.2602 111.7443 109.6455 111.1297 108.4406 109.6063 109.328 110.3491 110.9294 108.1737 119.0259 120.1865 120.783 110.0769 112.514 111.9774 106.9425 106.6818 108.357 120.0043 119.999 119.9967 112.4122 111.0235 112.1871 107.3722 108.7667 104.6821 120.0035 122.2925 117.6633 119.9941 121.0757 118.9295 120.0022 120.0278 119.9678 120.002 120.0152 119.9828 120.0016 119.9996 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 7 7 15 15 3 3 3 6 6 6 15 15 15 1 1 5 5 6 6 11 11 6 6 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 2 6 7 15 6 7 15 19 20 21 19 20 21 1 8 1 8 1 8 16 17 18 16 17 18 16 17 18 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -144.7694 90.0072 174.9327 54.4088 -64.0032 -58.7434 -179.2673 62.3207 71.4543 -48.8448 -165.5876 -56.2855 -176.5846 66.6727 -63.4517 117.3231 56.61 -122.6152 176.478 -2.7472 171.9043 -68.9285 53.4096 52.547 171.7142 -65.9477 -68.9699 50.1972 172.5353 -149.2257 30.7576 29.9905 -150.0262 179.9927 2.3694 0.0094 -177.6139 -179.9854 0.3204 -0.0021 -179.6963 -0.0102 -179.4748 177.7215 -1.7432 -0.0044 -179.9521 179.6963 -0.2514 0.0037 -179.8829 179.4687 -0.418 0.0036 179.8902 179.9513 -0.162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5479 LenP2D= 18849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.02D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00180 0.00423 0.00448 0.00930 0.01315 0.01984 0.02132 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02189 0.03354 0.03545 0.04936 0.05430 0.05728 0.05790 0.06673 0.07368 0.07662 0.15262 0.15709 0.15951 0.15999 0.16001 0.16004 0.16013 0.16030 0.16106 0.16232 0.16882 0.17728 0.20735 0.21989 0.22016 0.22986 0.23635 0.24991 0.25763 0.26057 0.28534 0.29081 0.30696 0.33675 0.33966 0.34053 0.34147 0.34230 0.34300 0.34566 0.35153 0.35238 0.35261 0.35273 0.35354 0.36644 0.37960 0.39105 0.40513 0.42244 0.42717 0.46449 0.46542 0.46747 0.47650 0.52476 0.83531 0.87754 RFO step: Lambda=-3.34204383D-08. 1 2 0.00118930 0.00000080 0.00000039 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.38659 2.42815 2.62731 2.78327 2.78147 2.94408 2.93106 2.09639 2.83810 2.08468 2.08224 2.08028 2.68869 2.68913 2.08694 2.08382 2.08756 2.66647 2.06930 2.66017 2.06937 2.67274 2.06968 2.67622 2.06965 2.07042 2.04338 2.13756 2.09889 2.00224 1.92931 1.96760 1.86690 1.90385 1.89745 1.89709 2.09292 2.11515 2.07481 1.91014 1.92758 1.93664 1.90452 1.90143 1.88297 2.15475 2.05238 2.07603 1.91930 1.87509 1.92835 1.92473 1.91471 1.90129 2.10075 2.10974 2.07269 2.10538 2.06005 2.11776 2.09728 2.09189 2.09402 2.09451 2.09401 2.09466 2.09242 2.09443 2.09633 -3.08912 -0.03538 1.95826 -0.17770 -2.26193 -1.09754 3.04969 0.96545 2.39228 0.29717 -1.77478 -0.83988 -2.93499 1.27625 -0.41863 2.74902 1.75422 -1.36132 -2.46286 0.70478 -3.08228 -0.98523 1.10200 1.05071 -3.13543 -1.04820 -1.01562 1.08142 -3.11453 3.05524 -0.07802 -0.11275 3.03718 -3.13235 0.00444 0.00080 3.13759 3.13458 -0.00651 0.00094 -3.14015 -0.00170 3.13872 -3.13859 0.00183 -0.00177 3.14026 3.13930 -0.00185 0.00086 -3.14156 -3.13955 0.00121 0.00086 -3.13990 -3.14117 0.00125 0.00001 -0.00002 0.00009 0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00017 -0.00003 0.00006 -0.00010 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00004 0.00025 0.00000 -0.00001 -0.00002 -0.00011 0.00006 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00011 -0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00020 -0.00021 -0.00067 -0.00073 -0.00068 -0.00026 -0.00031 -0.00027 0.00001 0.00002 0.00005 -0.00044 -0.00043 -0.00039 0.00057 0.00068 0.00058 0.00069 0.00068 0.00079 0.00070 0.00066 0.00071 0.00069 0.00065 0.00070 0.00057 0.00053 0.00058 -0.00091 -0.00085 -0.00102 -0.00096 0.00008 0.00001 0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00004 -0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00011 0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00011 -0.00001 0.00000 0.00006 0.00008 -0.00007 -0.00004 0.00001 -0.00005 0.00005 -0.00009 0.00004 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00009 -0.00009 -0.00014 -0.00009 0.00004 -0.00001 0.00005 0.00064 0.00062 0.00062 0.00051 0.00049 0.00049 0.00017 0.00015 0.00028 0.00027 0.00021 0.00019 -0.00005 -0.00005 -0.00004 -0.00015 -0.00016 -0.00014 -0.00012 -0.00012 -0.00010 -0.00072 -0.00065 -0.00070 -0.00064 0.00004 0.00002 -0.00002 -0.00005 0.00000 -0.00004 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00014 0.00020 -0.00008 0.00003 -0.00007 -0.00002 -0.00007 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00014 -0.00015 0.00025 0.00000 0.00005 0.00006 -0.00018 0.00002 0.00006 -0.00002 0.00005 -0.00008 0.00003 -0.00007 0.00005 0.00012 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00024 -0.00030 -0.00076 -0.00087 -0.00077 -0.00022 -0.00032 -0.00022 0.00065 0.00064 0.00068 0.00007 0.00006 0.00010 0.00074 0.00084 0.00086 0.00096 0.00089 0.00099 0.00065 0.00061 0.00068 0.00054 0.00050 0.00056 0.00046 0.00041 0.00048 -0.00162 -0.00150 -0.00172 -0.00160 0.00012 0.00003 0.00000 -0.00009 -0.00004 -0.00005 0.00007 0.00006 -0.00005 -0.00007 0.00004 0.00002 -0.00008 -0.00009 -0.00007 -0.00008 0.00004 0.00003 0.00006 0.00004 0.00003 0.00004 0.00003 0.00004 2.38659 2.42815 2.62745 2.78348 2.78139 2.94412 2.93099 2.09637 2.83802 2.08469 2.08222 2.08028 2.68871 2.68911 2.08692 2.08382 2.08755 2.66646 2.06929 2.66017 2.06937 2.67273 2.06967 2.67621 2.06965 2.07041 2.04324 2.13741 2.09913 2.00224 1.92936 1.96765 1.86672 1.90387 1.89751 1.89707 2.09297 2.11507 2.07484 1.91007 1.92763 1.93677 1.90450 1.90139 1.88293 2.15477 2.05236 2.07602 1.91934 1.87506 1.92834 1.92473 1.91471 1.90128 2.10076 2.10974 2.07268 2.10538 2.06007 2.11774 2.09726 2.09190 2.09402 2.09452 2.09402 2.09465 2.09243 2.09444 2.09632 -3.08888 -0.03568 1.95749 -0.17856 -2.26270 -1.09775 3.04937 0.96524 2.39293 0.29781 -1.77410 -0.83981 -2.93493 1.27635 -0.41789 2.74985 1.75508 -1.36037 -2.46197 0.70577 -3.08162 -0.98462 1.10268 1.05125 -3.13493 -1.04763 -1.01516 1.08184 -3.11405 3.05361 -0.07952 -0.11447 3.03558 -3.13223 0.00447 0.00079 3.13750 3.13454 -0.00656 0.00101 -3.14009 -0.00175 3.13865 -3.13855 0.00185 -0.00185 3.14018 3.13923 -0.00193 0.00090 -3.14153 -3.13950 0.00126 0.00089 -3.13986 -3.14114 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.003524 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.556946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 4 4 5 9 6 7 15 8 16 17 18 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2629 1.2849 1.3903 1.4728 1.4719 1.5579 1.5511 1.1094 1.5019 1.1032 1.1019 1.1008 1.4228 1.423 1.1044 1.1027 1.1047 1.411 1.095 1.4077 1.0951 1.4144 1.0952 1.4162 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 2 3 3 3 6 6 7 1 1 5 5 5 5 16 16 17 6 6 10 3 3 3 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 9 9 3 6 7 15 7 15 15 5 8 8 16 17 18 17 18 18 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 117.077 122.4733 120.2573 114.7199 110.5415 112.7349 106.9652 109.0824 108.7157 108.6951 119.9155 121.1893 118.878 109.443 110.4424 110.9614 109.1207 108.9439 107.886 123.4583 117.5925 118.9475 109.9675 107.4345 110.4865 110.2791 109.7047 108.936 120.3641 120.8792 118.7562 120.6296 118.032 121.3384 120.1651 119.8565 119.9784 120.0066 119.9781 120.0153 119.887 120.0023 120.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 7 7 15 15 3 3 3 6 6 6 15 15 15 1 1 5 5 6 6 11 11 6 6 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 2 6 7 15 6 7 15 19 20 21 19 20 21 1 8 1 8 1 8 16 17 18 16 17 18 16 17 18 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -176.9937 -2.0271 112.2 -10.1813 -129.5993 -62.8842 174.7345 55.3165 137.0675 17.0266 -101.6872 -48.1215 -168.1624 73.1239 -23.9857 157.507 100.5092 -77.9981 -141.1116 40.3811 -176.6014 -56.4497 63.1401 60.2014 -179.6469 -60.0572 -58.1907 61.961 -178.4493 175.0522 -4.4701 -6.4602 174.0175 -179.4706 0.2544 0.0457 179.7707 179.5982 -0.3728 0.0536 -179.9174 -0.0971 179.8356 -179.8279 0.1048 -0.1013 179.9239 179.8689 -0.106 0.0495 -179.9979 -179.8832 0.0695 0.0494 -179.9031 -179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684543 0.000000 2.932435 2.108081 0.000000 4.148183 1.236890 1.318471 0.000000 2.412420 3.350631 1.464184 2.338503 0.000000 1.249629 4.470242 2.441267 3.649988 1.544448 0.000000 2.949572 3.615152 2.441272 2.798379 1.522975 2.518063 0.000000 2.345937 5.663366 3.557440 4.728042 2.607410 1.454129 3.669488 0.000000 3.402143 2.918511 1.467819 2.307978 2.396543 2.817750 3.745660 3.468255 0.000000 3.549213 6.213453 4.170324 5.110285 3.016532 2.467613 3.935261 1.394960 4.132232 0.000000 2.848040 6.562147 4.501565 5.760256 3.827840 2.467520 4.919248 1.394926 4.102104 2.416072 0.000000 4.722063 7.491713 5.452968 6.379628 4.387835 3.746652 5.314166 2.416104 5.188312 1.394869 2.789861 0.000000 4.220482 7.783421 5.710338 6.911285 4.980560 3.746588 6.078876 2.416032 5.164441 2.789687 1.394950 2.415932 0.000000 4.990551 8.192222 6.110861 7.178048 5.206316 4.243942 6.242805 2.789813 5.631746 2.415855 2.416163 1.394689 1.394967 0.000000 3.306325 3.842512 2.098552 2.651899 1.094926 2.189139 2.135070 2.689888 2.652210 2.595183 4.000125 3.872847 4.925926 4.874735 0.000000 3.145104 4.710579 3.389968 3.847958 2.160708 2.698193 1.096615 3.573987 4.545775 3.648475 4.839911 4.949778 5.883270 5.928740 2.528996 0.000000 4.006980 3.446195 2.801079 2.632206 2.190248 3.488434 1.095473 4.545551 4.144893 4.598166 5.852265 5.933799 6.950931 6.985332 2.444362 1.761470 0.000000 2.786458 3.520232 2.672729 3.052184 2.184500 2.834379 1.096607 4.178373 4.048233 4.715405 5.257789 6.098839 6.527252 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8.091696 6.137374 6.919802 5.026919 4.620045 5.832925 3.400607 5.925228 2.154505 3.876043 1.086207 3.400054 2.153705 4.340616 5.395585 6.308807 6.717020 5.291270 6.932308 5.769053 2.442649 4.962771 0.000000 4.904691 8.564229 6.537699 7.771988 5.927166 4.619798 7.037219 3.400375 5.883456 3.875774 2.154346 3.400014 1.086087 2.154017 5.941258 6.864347 7.943925 7.399268 5.776426 6.659891 5.016689 4.960032 2.464031 4.296701 0.000000 6.055242 9.218035 7.153253 8.191342 6.262826 5.329990 7.287705 3.875861 6.603047 3.400048 3.400332 2.153913 2.154154 1.086049 5.866040 6.932957 7.997275 7.952041 6.123967 7.505254 6.062797 4.273445 4.287665 2.480290 2.480735 0.000000 1.5676475 0.3657940 0.3623717 -9.95317 -9.94072 -9.93299 -9.93051 -9.92866 -9.92693 -9.92653 -9.92554 -9.89234 -1.09893 -0.97484 -0.91145 -0.81384 -0.73809 -0.71368 -0.70520 -0.69189 -0.61796 -0.59761 -0.57570 -0.53821 -0.50814 -0.49046 -0.47581 -0.45492 -0.45290 -0.43199 -0.41647 -0.41457 -0.40073 -0.39811 -0.38100 -0.37768 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22.77730 31.33078 31.51388 41.47869 41.56009 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 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 -18.79936 -18.76758 -14.11525 -14.04710 -9.99989 -9.95317 -9.94072 -9.93299 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0.8320 -18.7264 -3358.7522 -541.0682 -505.2278 -84.6513 111.0805 18.6772 10.8210 -5.7758 2.3885 -586.4322 -598.1449 -159.0295 12.6965 -11.9688 17.5015 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 0 180.11919999999992 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313944 0.000000 2.767042 2.253467 0.000000 3.530536 1.284920 1.390314 0.000000 2.446365 3.590146 1.472846 2.442630 0.000000 1.262927 4.490272 2.491334 3.472835 1.557941 0.000000 3.345828 4.006051 2.518089 2.722243 1.551050 2.532379 0.000000 2.411445 5.953033 3.850144 4.881552 2.634910 1.501856 3.295815 0.000000 3.159630 2.719271 1.471892 2.509359 2.553517 3.110949 3.899135 4.350674 0.000000 3.711740 6.621106 4.421748 5.479997 3.047226 2.576067 3.486973 1.422796 4.965041 0.000000 2.822269 6.936297 4.977207 5.946901 3.919397 2.502073 4.512045 1.423025 5.331013 2.451381 0.000000 4.868954 8.030266 5.827036 6.886330 4.457393 3.858607 4.772647 2.458666 6.290760 1.411035 2.824957 0.000000 4.229297 8.289688 6.257110 7.261008 5.091853 3.808611 5.563511 2.459234 6.582075 2.829077 1.407704 2.449930 0.000000 5.078884 8.773535 6.617309 7.668646 5.311623 4.341443 5.674148 2.840956 6.996310 2.448891 2.445654 1.414353 1.416196 0.000000 3.250143 4.244696 2.086500 3.199204 1.109361 2.183347 2.177040 2.773771 2.765772 2.716223 4.164856 4.071120 5.150553 5.115412 0.000000 3.753331 5.102374 3.454870 3.818043 2.182168 2.760587 1.103168 2.988492 4.717708 2.881964 4.166110 4.000687 5.003613 4.937983 2.490861 0.000000 4.291756 3.877056 2.763434 2.683795 2.194017 3.500455 1.101874 4.278158 4.146725 4.262347 5.559917 5.516907 6.568802 6.553456 2.530045 1.796506 0.000000 3.219902 3.854928 2.821478 2.637641 2.199829 2.781489 1.100838 3.696739 4.242845 4.186443 4.682088 5.425222 5.813790 6.131608 3.100443 1.793689 1.780742 0.000000 3.731075 3.623240 2.120436 3.312467 2.765316 3.386369 4.190455 4.337488 1.104359 4.686382 5.397749 5.931741 6.507352 6.738664 2.519505 4.851513 4.372792 4.770912 0.000000 4.032455 2.249314 2.086869 2.572723 3.437922 4.123378 4.587612 5.427144 1.102709 6.035012 6.387498 7.373545 7.663116 8.097262 3.679300 5.516309 4.649476 4.831407 1.811003 0.000000 2.619942 3.289424 2.127194 3.118384 2.947615 2.925419 4.351600 4.134034 1.104690 4.994138 4.858217 6.246921 6.137816 6.740257 3.304179 5.088409 4.822706 4.546085 1.806276 1.796362 0.000000 4.081195 6.228113 4.055466 5.077198 2.696058 2.830198 3.051114 2.196055 4.680888 1.095028 3.452868 2.162585 3.923914 3.432111 2.084919 2.491933 3.595320 3.961478 4.302730 5.684692 4.950803 0.000000 2.453018 6.758417 5.022424 5.886829 4.205805 2.658406 4.846334 2.165379 5.301114 3.433488 1.095065 3.919759 2.187297 3.447415 4.660292 4.689669 5.925296 4.804069 5.550088 6.284074 4.655492 4.347375 0.000000 5.840190 8.668362 6.466534 7.510242 5.090957 4.746871 5.293955 3.449592 6.942141 2.174680 3.920181 1.095226 3.442644 2.178976 4.535871 4.448746 5.879109 6.054565 6.467082 7.995384 7.021083 2.483093 5.014965 0.000000 4.876530 9.091522 7.144389 8.112328 6.055593 4.674725 6.521231 3.450343 7.406634 3.924290 2.172978 3.442591 1.095214 2.181022 6.184068 5.984101 7.557665 6.663212 7.385295 8.465489 6.848953 5.019109 2.524518 4.347925 0.000000 6.149487 9.864289 7.698629 8.752637 6.381726 5.436931 6.688388 3.936574 8.051944 3.440791 3.438460 2.179558 2.182382 1.095619 6.131799 5.886794 7.534013 7.151204 7.744146 9.154220 7.789174 4.332404 4.356393 2.509455 2.513698 0.000000 1.8280810 0.3333166 0.3140989 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5427 LenP2D= 18521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.93D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 160 160 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -646.960694341824 -646.408224448899 0.552469892925 -644.646609489439 1.761614959461 -647.113091723308 -2.466482233870 -647.215381404397 -0.102289681088 -647.226438151482 -0.011056747085 -647.236837857888 -0.010399706406 -647.237450686547 -0.000612828660 -647.237516153856 -0.000065467309 -647.237528417605 -0.000012263749 -647.237530971487 -0.000002553882 -647.237516201574 0.000014769913 -647.237507476521 0.000008725053 -647.237517000034 -0.000009523513 -647.237517289956 -0.000000289922 -647.237517367227 -0.000000077271 -647.237517389537 -0.000000022310 -647.237517391900 -0.000000002362 -647.237517392000 -0.000000000100 -647.237517392014 -0.000000000014 -647.237517392024 -0.000000000010 -647.237517392 21 6.453280676784e+02 -3.249242728202e+03 1.087064894551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14133971e+00 -1.47139002e-01 -1.13565779e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007526421 0.007660913 0.019938056 0.055712037 0.037639249 -0.003279164 -0.094298740 0.037208184 0.034327574 0.047489200 -0.073648874 -0.032953490 -0.000613447 -0.017848510 -0.002295794 0.016305655 -0.002992841 0.003669299 -0.000023518 -0.011557425 0.008302818 0.004817554 -0.003928918 -0.008177082 0.004663749 0.035258966 0.004106342 -0.004892555 -0.010930516 -0.012301294 -0.008149126 0.012947254 0.009180986 -0.003282553 -0.008770861 -0.006560479 -0.003767325 0.008293673 0.005341792 -0.012352476 0.000310155 -0.005673351 -0.006448250 -0.001521834 -0.009814233 -0.004452751 -0.004392472 0.001196652 0.003551996 0.001011300 -0.004858983 0.000757616 0.004477620 0.002888695 -0.004213117 -0.005701703 -0.006555818 0.004834982 -0.000012221 0.000017577 -0.003344250 -0.002444496 0.004586502 0.006429893 -0.003007709 -0.000877900 0.005360699 0.001121150 0.004456350 -0.001942307 -0.004306664 -0.004021203 -0.003597902 0.004673922 0.001972326 -0.006071484 0.000462659 -0.002616178 0.094298740 0.019325480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.311283369159 -647.311304863604 -0.000021494445 -647.311302669023 0.000002194581 -647.311305045806 -0.000002376783 -647.311305090369 -0.000000044563 -647.311305112373 -0.000000022004 -647.311305112921 -0.000000000548 -647.311305112947 -0.000000000026 -647.311305112966 -0.000000000019 -647.311305113 9 6.442442751043e+02 -3.207515645143e+03 1.067035798528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 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 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 -18.772673 -18.767269 -14.100537 -14.064816 -10.006865 -9.971760 -9.941551 -9.938754 -9.936056 -9.933519 -9.931077 -9.929645 -9.929632 -9.906773 -1.031119 -0.970046 -0.876363 -0.803835 -0.733722 -0.705127 -0.700695 -0.683096 -0.617573 -0.596908 -0.572036 -0.535669 -0.498591 -0.485705 -0.460699 -0.451756 -0.440908 -0.426364 -0.412398 -0.407328 -0.399029 -0.392247 -0.375778 -0.370064 -0.357543 -0.350866 -0.347433 -0.338671 -0.336030 -0.326869 -0.321986 -0.312326 -0.254855 -0.251490 -0.232740 -0.214635 -0.177629 -0.114518 -0.082043 -0.063332 -0.026117 0.057353 0.071286 0.079681 0.086530 0.095399 0.106041 0.109998 0.118858 0.128921 0.137356 0.139670 0.147716 0.150346 0.163739 0.170126 0.174163 0.183342 0.189894 0.194368 0.211343 0.218521 0.224722 0.246012 0.248241 0.255424 0.262357 0.267585 0.273039 0.288753 0.297152 0.308844 0.325786 0.329723 0.333570 0.340707 0.353405 0.358706 0.371356 0.379638 0.387966 0.390518 0.401015 0.403597 0.425121 0.438215 0.460424 0.466371 0.473166 0.479498 0.492734 0.516546 0.530642 0.539328 0.571278 0.583881 0.592249 0.597719 0.617295 0.635868 0.646795 0.653859 0.707547 0.717573 0.737966 0.751083 0.773886 0.786738 0.857270 0.878709 0.884749 0.892658 0.915007 0.939070 0.947063 0.973187 0.981696 1.012699 1.029116 1.047660 1.085973 1.103387 1.117693 1.122705 1.142356 1.152059 1.176460 1.202341 1.252818 1.278517 1.297303 1.346022 1.454046 1.470323 1.643880 1.703738 22.277511 22.476192 22.526281 22.532768 22.567667 22.596356 22.622639 22.654185 22.670083 22.751435 31.322588 31.464876 41.509731 41.538460 29.116771 29.117210 22.049276 22.045399 15.955251 15.957620 15.953610 15.954485 15.956021 15.955491 15.955596 15.954457 15.956818 15.956126 2.442341 2.604700 2.185807 1.510699 1.611968 1.618154 1.619105 1.852958 1.497576 1.665525 1.480030 1.649841 1.429964 1.345728 1.273184 1.377035 1.977643 1.430652 1.442562 1.273752 1.238939 1.547111 1.636703 1.311303 1.538007 1.193281 1.294018 1.191940 1.474356 1.577111 1.453604 2.057956 1.222599 1.279188 2.227250 2.185098 2.520322 1.773793 2.486501 1.389617 1.714234 1.298627 1.583925 1.552666 1.608944 1.665273 1.439414 1.188520 1.199756 1.316331 1.857271 1.195936 1.300657 1.308080 1.453206 1.256156 1.587686 1.253499 1.253600 1.271481 1.188875 1.917846 2.013526 1.580745 1.518743 1.296907 1.356473 1.600861 1.445222 1.849519 2.005167 1.382416 1.575371 1.752046 1.722207 2.015844 1.528116 1.832709 1.859810 2.088824 1.771795 2.234237 2.121296 2.450047 2.083047 2.346826 2.047245 2.004210 2.047090 1.631896 1.901440 2.482826 2.110938 2.153592 2.316224 2.215681 2.270156 3.032750 2.290537 2.295413 2.258910 2.339706 2.761372 2.575218 2.169868 2.583863 2.436201 2.343257 2.780566 2.908436 2.810369 2.759566 2.770091 2.856137 2.919251 2.960265 2.788784 2.915966 3.054864 2.639728 2.785395 2.583523 2.628047 2.660966 2.877829 2.666299 2.907546 2.705192 2.943614 3.103683 2.840769 3.105296 3.605215 2.941409 5.055070 5.110310 57.411720 57.412403 57.401894 57.399576 57.402161 57.405700 57.382221 57.395254 57.395593 57.380689 80.087671 80.061431 105.846485 105.843172 6.442442751043D+02 PT2774.400S 2017-07-17T06:38:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.164229 -0.182176 -0.053275 0.040762 -0.127626 0.024614 -0.750914 0.391103 -0.674578 -0.399508 -0.385153 -0.244795 -0.226160 -0.229490 0.246656 0.215045 0.252255 0.265134 0.227685 0.258363 0.269036 0.244073 0.276882 0.240526 0.242665 0.243106 0.00000 -9.97176 -9.94155 -9.93875 -9.93606 -9.93352 -9.93108 -9.92964 -9.92963 -9.90677 -1.03112 -0.97005 -0.87636 -0.80384 -0.73372 -0.70513 -0.70070 -0.68310 -0.61757 -0.59691 -0.57204 -0.53567 -0.49859 -0.48570 -0.46070 -0.45176 -0.44091 -0.42636 -0.41240 -0.40733 -0.39903 -0.39225 -0.37578 -0.37006 -0.35754 -0.35087 -0.34743 -0.33867 -0.33603 -0.32687 -0.32199 -0.31233 -0.25485 -0.25149 -0.23274 -0.21463 -0.17763 -0.11452 -0.08204 -0.06333 -0.02612 0.05735 0.07129 0.07968 0.08653 0.09540 0.10604 0.11000 0.11886 0.12892 0.13736 0.13967 0.14772 0.15035 0.16374 0.17013 0.17416 0.18334 0.18989 0.19437 0.21134 0.21852 0.22472 0.24601 0.24824 0.25542 0.26236 0.26758 0.27304 0.28875 0.29715 0.30884 0.32579 0.32972 0.33357 0.34071 0.35341 0.35871 0.37136 0.37964 0.38797 0.39052 0.40102 0.40360 0.42512 0.43821 0.46042 0.46637 0.47317 0.47950 0.49273 0.51655 0.53064 0.53933 0.57128 0.58388 0.59225 0.59772 0.61730 0.63587 0.64679 0.65386 0.70755 0.71757 0.73797 0.75108 0.77389 0.78674 0.85727 0.87871 0.88475 0.89266 0.91501 0.93907 0.94706 0.97319 0.98170 1.01270 1.02912 1.04766 1.08597 1.10339 1.11769 1.12271 1.14236 1.15206 1.17646 1.20234 1.25282 1.27852 1.29730 1.34602 1.45405 1.47032 1.64388 1.70374 22.27751 22.47619 22.52628 22.53277 22.56767 22.59636 22.62264 22.65419 22.67008 22.75143 31.32259 31.46488 41.50973 41.53846 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 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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 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 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 1.13255 0.85912 0.97770 0.86753 1.33062 1.02240 1.00953 0.42915 0.27975 0.28899 1.13271 0.85893 0.98640 0.92988 1.01183 1.15634 1.13369 0.28334 0.37167 0.42329 1.15940 0.83083 0.84495 0.69202 0.94752 1.00378 1.06024 0.09360 0.17641 0.26967 1.16049 0.82961 0.95996 0.85690 0.82232 1.01775 0.84810 0.02921 0.18377 0.22314 1.17434 0.81402 0.73023 0.60062 0.79530 0.87175 0.93510 0.03552 0.02964 0.13937 1.17465 0.81371 0.79049 0.38099 0.92678 0.77559 0.74965 0.04258 0.10327 0.12475 1.17422 0.81429 0.72565 0.70882 0.94087 0.84506 0.92885 0.21122 0.14880 0.21394 1.17437 0.81387 0.75319 0.46662 0.89910 0.84918 0.85653 -0.09598 0.00746 -0.02646 1.17420 0.81443 0.73306 0.70447 0.99227 0.81498 0.89880 0.21968 0.11766 0.17497 1.17439 0.81398 0.75362 0.56850 0.93502 0.82824 0.84385 0.08286 0.17869 0.16740 1.17441 0.81401 0.75655 0.56030 0.92050 0.83274 0.84825 0.03768 0.19993 0.20133 1.17441 0.81411 0.75490 0.53072 0.91343 0.84089 0.85300 -0.00936 0.19396 0.18235 1.17441 0.81414 0.75584 0.53333 0.93089 0.83130 0.84381 0.05651 0.14579 0.13751 1.17445 0.81413 0.76026 0.53412 0.94427 0.81793 0.82863 0.13963 0.11363 0.09387 0.51361 0.26275 0.51072 0.26599 0.50763 0.24637 0.50657 0.23371 0.50959 0.26861 0.50063 0.23083 0.50490 0.22128 0.51778 0.24828 0.50933 0.21003 0.51508 0.25009 0.51472 0.24699 0.51479 0.24703 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.197343 -0.288093 -0.078403 0.068749 -0.125885 0.117542 -0.711719 0.302109 -0.644521 -0.346551 -0.345699 -0.248408 -0.223535 -0.220912 0.223643 0.223293 0.246003 0.259717 0.221794 0.268535 0.273825 0.233941 0.280633 0.234827 0.238282 0.238176 0.00000 -2.44846307e+00 -6.77919883e-01 -1.36994345e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2234 -1.7231 -3.4820 7.3365 -94.5539 -80.3499 -81.1057 -0.5482 -7.7092 0.3401 -9.2174 4.9866 4.2308 -0.5482 -7.7092 0.3401 -191.5973 -8.6030 -9.3613 3.0271 -9.8474 -25.0824 -2.4082 -6.3022 -9.8958 -19.5968 -3924.5881 -575.1785 -372.3092 -168.8074 -118.2649 -139.6188 -37.3767 -12.5499 -36.3689 -684.6052 -655.7414 -151.6768 21.2970 -7.4156 -45.0383 0 -647.3113051 9.338E-9 2.062E-5 -6.8529414,3.7074506,3.1454908,-0.4076033,-5.7316043,0.2528246 C01 [X(C10H12N2O2)] -2.4484631 -0.6779199 -1.3699435 @ -0.000009612 0.000013199 0.000002179 -0.000010824 -0.000016662 -0.000001988 -0.000054411 0.000063120 -0.000094504 0.000084587 -0.000004311 0.000041808 -0.000047179 -0.000032723 0.000016430 -0.000012024 -0.000032086 -0.000008009 0.000004360 0.000004076 -0.000007788 0.000015166 0.000014406 0.000021979 0.000017182 -0.000006309 0.000019762 -0.000008040 0.000002711 -0.000009630 0.000009028 -0.000009155 -0.000000915 -0.000000305 0.000002385 0.000002735 0.000002313 -0.000000693 0.000001639 0.000004543 0.000002242 0.000002014 0.000015211 0.000002709 0.000002910 -0.000002024 0.000001120 -0.000004763 -0.000007163 -0.000001337 0.000003229 -0.000001670 -0.000010202 -0.000003542 0.000001762 0.000004547 0.000000616 0.000001114 -0.000001573 0.000000098 0.000004695 -0.000006430 0.000001186 -0.000008735 0.000004613 0.000000759 -0.000000075 -0.000001484 0.000004085 -0.000002375 0.000005989 0.000001246 0.000002755 -0.000002330 0.000004440 0.000001720 0.000004179 0.000004024 180.11919999999992 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000130640 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19100.inp" -scrdir="/scratch/" chk=000130640-Freq.chk nprocshared=8 mem=21GB #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 000130640 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000160 0.000040 0.025950 0.007680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.9242255770 164 384 164 51 51 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 26 26 26 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 0 180.11919999999992 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313944 0.000000 2.767042 2.253468 0.000000 3.530535 1.284921 1.390314 0.000000 2.446365 3.590146 1.472845 2.442630 0.000000 1.262927 4.490273 2.491334 3.472835 1.557942 0.000000 3.345828 4.006052 2.518088 2.722242 1.551050 2.532379 0.000000 2.411445 5.953033 3.850144 4.881551 2.634910 1.501856 3.295815 0.000000 3.159630 2.719272 1.471892 2.509359 2.553517 3.110949 3.899135 4.350675 0.000000 3.711741 6.621106 4.421748 5.479997 3.047226 2.576067 3.486972 1.422796 4.965041 0.000000 2.822268 6.936297 4.977206 5.946901 3.919397 2.502072 4.512044 1.423026 5.331013 2.451381 0.000000 4.868954 8.030266 5.827036 6.886330 4.457393 3.858607 4.772647 2.458666 6.290760 1.411035 2.824958 0.000000 4.229297 8.289688 6.257110 7.261008 5.091853 3.808611 5.563511 2.459234 6.582076 2.829077 1.407704 2.449931 0.000000 5.078884 8.773535 6.617309 7.668645 5.311623 4.341442 5.674148 2.840955 6.996310 2.448891 2.445654 1.414353 1.416196 0.000000 3.250143 4.244696 2.086499 3.199204 1.109361 2.183347 2.177039 2.773771 2.765771 2.716224 4.164856 4.071121 5.150554 5.115412 0.000000 3.753331 5.102375 3.454871 3.818043 2.182168 2.760588 1.103168 2.988491 4.717709 2.881964 4.166110 4.000687 5.003613 4.937983 2.490861 0.000000 4.291756 3.877057 2.763433 2.683794 2.194017 3.500455 1.101873 4.278157 4.146725 4.262347 5.559917 5.516906 6.568802 6.553455 2.530045 1.796506 0.000000 3.219903 3.854929 2.821479 2.637641 2.199829 2.781490 1.100839 3.696739 4.242845 4.186444 4.682089 5.425223 5.813791 6.131608 3.100443 1.793689 1.780742 0.000000 3.731074 3.623240 2.120435 3.312466 2.765315 3.386369 4.190454 4.337488 1.104359 4.686382 5.397749 5.931741 6.507352 6.738663 2.519504 4.851513 4.372791 4.770912 0.000000 4.032455 2.249315 2.086870 2.572723 3.437923 4.123378 4.587612 5.427145 1.102709 6.035013 6.387498 7.373545 7.663117 8.097262 3.679299 5.516310 4.649476 4.831408 1.811003 0.000000 2.619942 3.289425 2.127194 3.118385 2.947615 2.925419 4.351600 4.134034 1.104691 4.994138 4.858217 6.246921 6.137816 6.740257 3.304178 5.088409 4.822706 4.546086 1.806277 1.796362 0.000000 4.081195 6.228114 4.055466 5.077197 2.696057 2.830199 3.051114 2.196056 4.680888 1.095029 3.452869 2.162586 3.923915 3.432112 2.084919 2.491932 3.595319 3.961478 4.302730 5.684692 4.950804 0.000000 2.453018 6.758417 5.022424 5.886828 4.205805 2.658406 4.846334 2.165379 5.301114 3.433488 1.095065 3.919759 2.187298 3.447415 4.660292 4.689669 5.925296 4.804069 5.550087 6.284074 4.655491 4.347375 0.000000 5.840191 8.668363 6.466534 7.510241 5.090957 4.746871 5.293955 3.449592 6.942141 2.174680 3.920182 1.095226 3.442645 2.178977 4.535872 4.448745 5.879108 6.054565 6.467082 7.995384 7.021083 2.483093 5.014966 0.000000 4.876530 9.091522 7.144389 8.112328 6.055594 4.674725 6.521231 3.450343 7.406634 3.924290 2.172979 3.442592 1.095213 2.181022 6.184068 5.984101 7.557665 6.663212 7.385295 8.465490 6.848952 5.019110 2.524518 4.347926 0.000000 6.149486 9.864289 7.698629 8.752636 6.381726 5.436931 6.688388 3.936573 8.051944 3.440791 3.438460 2.179557 2.182382 1.095619 6.131800 5.886793 7.534012 7.151204 7.744146 9.154220 7.789174 4.332405 4.356393 2.509455 2.513698 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:7,9,14,12,13,10,11,5,8,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s5;s6;s3;s8;s8;s10;s11;s12s13;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8280808 0.3333166 0.3140989 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= 5886 NPrTT= 30220 LenC2= 5427 LenP2D= 18521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.93D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.016471485260 -647.060014270935 -0.043542785675 -647.102829684387 -0.042815413452 -644.800536953464 2.302292730923 -646.861397376868 -2.060860423404 -647.251047675174 -0.389650298306 -647.290653504895 -0.039605829721 -647.307822396375 -0.017168891480 -647.310791086120 -0.002968689745 -647.311258061933 -0.000466975813 -647.311303734268 -0.000045672335 -647.311311219118 -0.000007484851 -647.311316929748 -0.000005710630 -647.311317010721 -0.000000080973 -647.311316942807 0.000000067914 -647.311317116436 -0.000000173630 -647.311317153308 -0.000000036872 -647.311317156465 -0.000000003157 -647.311317156597 -0.000000000132 -647.311317156636 -0.000000000039 -647.311317156630 0.000000000006 -647.311317157 21 6.442442859092e+02 -3.207515577784e+03 1.067035749142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 2818572288 MDV= 2726933216 LenX= 2726933216 LenY= 2726905879 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 4.69D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 3.02D+02 4.83D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 8.48D-01 1.13D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 4.14D-04 2.01D-03. 52 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 6.88D-08 3.90D-05. 6 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 5.57D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.38D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.501 -6.087 113.730 -9.699 10.246 83.814 375.185 -32.967 237.534 -41.648 44.748 148.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.400S 2017-07-17T06:40:50.000+02:00 -18.77267 -18.76727 -14.10054 -14.06482 -10.00687 -9.97176 -9.94155 -9.93876 -9.93605 -9.93352 -9.93107 -9.92964 -9.92964 -9.90677 -1.03112 -0.97005 -0.87636 -0.80383 -0.73372 -0.70513 -0.70070 -0.68310 -0.61757 -0.59691 -0.57204 -0.53566 -0.49859 -0.48570 -0.46070 -0.45176 -0.44091 -0.42636 -0.41240 -0.40733 -0.39903 -0.39225 -0.37578 -0.37006 -0.35754 -0.35087 -0.34743 -0.33867 -0.33603 -0.32687 -0.32199 -0.31232 -0.25486 -0.25149 -0.23274 -0.21463 -0.17763 -0.11451 -0.08204 -0.06333 -0.02612 0.05736 0.07128 0.07968 0.08653 0.09539 0.10603 0.11000 0.11886 0.12892 0.13736 0.13967 0.14772 0.15034 0.16373 0.17012 0.17416 0.18333 0.18989 0.19436 0.21134 0.21852 0.22472 0.24600 0.24824 0.25542 0.26236 0.26757 0.27304 0.28876 0.29714 0.30886 0.32580 0.32972 0.33355 0.34070 0.35340 0.35870 0.37141 0.37964 0.38799 0.39053 0.40101 0.40359 0.42512 0.43822 0.46042 0.46637 0.47317 0.47947 0.49271 0.51653 0.53062 0.53932 0.57128 0.58387 0.59225 0.59771 0.61727 0.63586 0.64683 0.65384 0.70755 0.71757 0.73798 0.75107 0.77387 0.78671 0.85726 0.87870 0.88476 0.89264 0.91502 0.93907 0.94706 0.97323 0.98170 1.01270 1.02911 1.04768 1.08596 1.10339 1.11769 1.12268 1.14237 1.15205 1.17646 1.20234 1.25283 1.27852 1.29730 1.34603 1.45405 1.47034 1.64387 1.70373 22.27751 22.47619 22.52628 22.53277 22.56767 22.59636 22.62264 22.65418 22.67008 22.75143 31.32258 31.46487 41.50973 41.53846 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.197322 -0.288075 -0.078392 0.068727 -0.125809 0.117631 -0.711838 0.301968 -0.644588 -0.346541 -0.345799 -0.248439 -0.223542 -0.220876 0.223671 0.223319 0.246021 0.259752 0.221810 0.268545 0.273855 0.233946 0.280686 0.234851 0.238281 0.238158 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 O O N N C C C C C C C C C C -0.197322 -0.288075 -0.078392 0.068727 0.097862 0.117631 0.017254 0.301968 0.119622 -0.112594 -0.065113 -0.013589 0.014739 0.017283 0.00000 -2.51492054e+00 9.24091526e-01 1.07366266e+00 1.94501470e+02 -6.08698335e+00 1.13729604e+02 -9.69910624e+00 1.02457717e+01 8.38138832e+01 -10.7565 -0.0001 0.0006 0.0007 6.1275 7.3937 32.2594 41.3510 56.6287 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 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 31.9896 41.3354 56.6087 91.5265 128.8498 146.7908 176.7192 211.1551 254.5065 269.8840 280.2091 324.5066 357.7746 394.4780 400.0590 427.0940 449.6125 474.3524 612.6218 624.6161 681.8578 698.3603 700.6665 748.7530 793.5788 806.5773 857.4421 918.1690 943.6247 954.3146 989.1265 991.4721 1012.5294 1015.9230 1028.0837 1051.2278 1083.3998 1094.7167 1103.7351 1175.4230 1181.9955 1193.0447 1221.7685 1262.2723 1277.2495 1316.0607 1343.4527 1359.9088 1386.8802 1399.4246 1406.1346 1435.6382 1449.9025 1467.6253 1477.2365 1479.6532 1493.2009 1570.5302 1597.6839 1612.3707 2974.2505 2986.7696 3012.9997 3079.2948 3102.5347 3110.8368 3125.0621 3131.8450 3140.3004 3151.1186 3160.7439 3171.6612 5.4742 6.6651 3.6571 1.3246 2.5495 4.6648 4.3629 4.1126 1.1527 3.2287 4.6238 7.1761 3.4812 5.8175 2.7919 3.9304 6.0162 3.6871 6.3695 5.8238 4.5938 1.7237 3.3011 3.2611 2.1435 4.6793 1.2514 2.4470 1.4790 2.9466 5.5765 1.4134 1.3490 2.3217 2.0979 2.3944 1.4851 1.4735 1.5323 1.0654 2.8365 1.1274 2.4834 1.9438 3.6951 1.3555 3.9416 1.5192 8.4842 1.1940 1.2594 2.2432 1.0588 1.0468 1.0967 2.0158 1.0538 6.9072 6.7320 6.7237 1.0806 1.0331 1.0352 1.1019 1.0997 1.1004 1.1007 1.0852 1.0880 1.0923 1.0961 1.1014 0.0033 0.0067 0.0069 0.0065 0.0249 0.0592 0.0803 0.1080 0.0440 0.1386 0.2139 0.4452 0.2625 0.5334 0.2633 0.4224 0.7166 0.4888 1.4085 1.3387 1.2584 0.4953 0.9549 1.0772 0.7953 1.7936 0.5421 1.2154 0.7759 1.5811 3.2145 0.8186 0.8148 1.4118 1.3064 1.5590 1.0271 1.0404 1.0998 0.8672 2.3349 0.9454 2.1841 1.8247 3.5516 1.3832 4.1915 1.6553 9.6148 1.3777 1.4671 2.7240 1.3114 1.3284 1.4100 2.6002 1.3844 10.0380 10.1246 10.2988 5.6323 5.4301 5.5370 6.1562 6.2368 6.2742 6.3335 6.2713 6.3214 6.3904 6.4519 6.5279 1.5096 2.2749 0.8528 1.0187 2.4425 0.1611 3.3628 5.0446 0.6073 1.0107 2.7641 5.2966 3.7381 2.3710 0.0335 1.6076 1.5030 0.9999 0.1757 19.3322 4.9677 69.5879 7.6736 5.0801 30.9099 22.3332 1.0026 145.2793 13.2663 28.2693 0.9471 1.9892 2.3330 80.6421 1.7938 25.7613 13.1823 10.8407 49.9411 3.5765 62.9403 14.2255 125.5627 15.8037 7.9760 0.7570 162.3142 8.7064 2.2842 14.7200 46.3468 18.6222 19.6029 14.7757 13.5235 2.2851 29.3995 76.1659 45.9696 11.3344 22.0030 29.2482 12.5924 14.5685 3.0105 28.4165 8.6918 0.7402 5.4566 17.7725 17.7773 19.9629 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 0.21 -0.07 -0.12 -0.22 0.03 0.05 0.03 -0.08 -0.10 -0.14 0.00 0.02 0.10 0.02 -0.01 0.13 -0.08 0.04 0.11 0.01 -0.01 0.04 0.13 0.15 0.09 -0.02 -0.05 0.11 0.03 0.04 -0.12 -0.02 -0.04 0.02 0.02 0.05 -0.22 -0.01 0.01 -0.15 0.03 0.00 0.12 -0.09 0.04 0.18 -0.06 0.03 0.08 -0.14 0.06 0.08 0.25 0.25 0.10 0.15 0.14 -0.02 0.09 0.15 0.23 -0.03 -0.09 0.24 0.05 0.07 -0.16 -0.04 -0.08 0.08 0.03 0.09 -0.34 -0.01 0.02 -0.22 -0.07 -0.17 0.21 0.11 0.31 0.02 0.02 -0.08 -0.07 0.05 0.19 0.03 -0.01 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