Gaussian 09 GINC-KIMIK2021 CBGUSER 000198376 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6855.inp" -scrdir="/scratch/" chk=000198376.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 000198376 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 16 14 14 14 12 12 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 1 15.9949146 14.0030740 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 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 1.0078250 0 2 2 2 0 0 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 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 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 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 28 5 6 4 9 13 7 8 12 19 20 10 21 11 22 10 11 23 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4084 1.0101 1.4436 1.4943 1.2556 1.4391 1.4446 1.4102 1.4102 1.525 1.1164 1.1144 1.3903 1.0919 1.3919 1.0885 1.4091 1.4096 1.0931 1.0925 1.0983 1.0958 1.0977 1.4068 1.4087 1.3961 1.091 1.3955 1.0906 1.3989 1.0893 1.3996 1.0892 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 1 1 5 4 3 2 2 7 2 2 2 12 12 19 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 6 6 6 25 25 26 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 5 6 6 9 13 7 8 8 12 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 110.098 111.8316 109.5917 117.5107 117.8501 117.6512 119.8528 119.8424 119.9561 115.4613 106.5032 106.6618 110.4487 110.9658 106.2912 120.078 119.6246 120.2732 119.8975 120.5446 119.5481 125.5449 114.505 119.9424 120.013 120.2353 119.7511 120.1053 120.2586 119.6359 112.1544 112.2454 110.8723 107.507 106.9628 106.7913 124.9425 114.6135 120.4073 119.4725 119.9861 120.5414 119.3883 119.8863 120.7254 120.2687 119.7588 119.9725 120.3177 119.7594 119.9228 120.1447 119.9518 119.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 28 28 1 1 6 6 1 1 1 5 5 5 9 4 4 3 3 2 2 8 8 2 2 7 7 2 2 2 19 19 19 20 20 20 5 5 21 21 5 5 22 22 3 3 11 11 3 3 10 10 4 4 15 15 4 4 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 5 5 5 5 6 6 6 6 6 6 4 9 9 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 7 8 7 8 12 19 20 12 19 20 13 10 11 14 15 10 21 10 21 11 22 11 22 25 26 27 25 26 27 25 26 27 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -68.9983 63.128 -18.0602 168.7212 -146.0787 40.7027 -75.1299 47.8707 161.0784 53.9514 176.952 -69.8403 -179.3862 6.9172 -174.0974 18.3778 -163.8296 -173.779 4.4334 -0.5681 177.6443 173.3856 -5.4686 0.1741 -178.6801 -57.4133 63.7486 -176.9109 -178.2988 -57.137 62.2036 64.0889 -174.7492 -55.4087 0.1751 179.9131 -178.0256 1.7124 0.6079 -179.5786 179.4735 -0.7129 179.5409 -0.1984 0.6064 -179.1329 179.9517 0.1369 -1.0011 179.1842 177.7246 -2.24 0.0516 -179.9131 -178.1864 1.8255 -0.2844 179.7275 0.1634 -179.881 -179.8721 0.0835 0.3038 -179.8331 -179.7082 0.1549 -0.1449 179.9311 179.8995 -0.0245 -0.0917 179.8323 -179.9547 -0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 7936 LenP2D= 25717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00482 0.00554 0.00577 0.01122 0.01199 0.01203 0.01830 0.01850 0.01941 0.02008 0.02013 0.02033 0.02052 0.02061 0.02074 0.02092 0.02100 0.02101 0.02112 0.02116 0.02118 0.02126 0.02204 0.02240 0.04035 0.05210 0.05499 0.05685 0.07881 0.09744 0.12886 0.15627 0.15843 0.15964 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16027 0.16040 0.16189 0.16647 0.21527 0.21940 0.21996 0.22094 0.22164 0.22736 0.23068 0.23541 0.24155 0.24842 0.25034 0.25232 0.25500 0.29325 0.31869 0.32211 0.32703 0.33689 0.33960 0.34118 0.34259 0.34513 0.34533 0.34614 0.34747 0.34787 0.34902 0.34927 0.35003 0.35087 0.35761 0.37919 0.39430 0.41070 0.41398 0.41666 0.42180 0.43837 0.44114 0.44808 0.45422 0.45540 0.45941 0.45968 0.46710 0.49572 0.51384 0.73787 RFO step: Lambda=-2.13342031D-07. 1 2 3 0.00152912 0.00000189 0.00000000 0.00000189 0.00000056 0.00000056 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 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75373 1.89957 2.65089 2.78640 2.48314 2.68511 2.70838 2.70974 2.70406 2.92420 2.08490 2.08678 2.64378 2.06576 2.64929 2.06676 2.69667 2.68625 2.06815 2.06959 2.08686 2.08895 2.08750 2.69308 2.68444 2.65967 2.06790 2.66588 2.06968 2.68153 2.07158 2.67390 2.07038 2.07092 1.86570 2.02265 1.95616 2.17934 2.00442 1.99563 2.09387 2.11454 2.07403 1.99879 1.85558 1.87411 1.92690 1.93652 1.86537 2.10383 2.07602 2.10270 2.09350 2.10746 2.08223 2.19060 2.02194 2.07064 2.10636 2.11065 2.06612 2.11791 2.10620 2.05903 1.94493 1.93849 1.92001 1.89511 1.88787 1.87532 2.18297 2.01045 2.08976 2.08821 2.07036 2.12461 2.09892 2.06207 2.12220 2.10392 2.09079 2.08847 2.09402 2.09327 2.09589 2.09153 2.09499 2.09666 -1.10412 1.54808 -0.31863 2.86510 -2.90053 0.28320 -1.33283 0.79989 2.79161 1.26723 -2.88323 -0.89151 -3.13607 0.02548 -3.12060 0.01473 -3.12855 -3.11180 -0.00858 -0.01137 3.09185 3.10402 -0.03790 0.00410 -3.13783 -1.02079 1.09464 -3.11455 -3.11422 -0.99879 1.07520 1.10418 -3.06358 -0.98959 0.00624 3.13671 -3.09639 0.03408 0.00838 3.14002 -3.13288 -0.00124 -3.14009 0.01234 0.00610 -3.12464 3.13225 0.00035 -0.01350 3.13778 3.14072 -0.00030 0.00088 -3.14014 -3.14145 -0.00001 -0.00144 3.14000 0.00003 -3.14097 3.14103 0.00003 0.00109 -3.14146 -3.14035 0.00029 -0.00039 -3.14092 3.14062 0.00008 -0.00017 3.14036 -3.14081 -0.00027 -0.00003 0.00001 -0.00006 -0.00003 0.00022 -0.00009 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00012 -0.00007 0.00006 -0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00002 0.00002 0.00018 0.00011 0.00014 0.00012 -0.00005 0.00005 0.00005 -0.00002 -0.00006 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00001 0.00013 0.00002 0.00007 0.00002 0.00004 -0.00003 -0.00002 -0.00010 -0.00009 0.00007 0.00008 -0.00002 0.00007 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00003 -0.00007 0.00004 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-0.00002 -0.00002 0.00003 0.00002 -0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 -0.00023 0.00024 0.00038 0.00043 -0.00042 -0.00029 0.00027 -0.00030 0.00002 -0.00019 -0.00004 0.00005 0.00012 -0.00015 0.00024 0.00001 -0.00008 0.00008 -0.00002 -0.00005 0.00007 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00015 0.00006 0.00006 0.00003 0.00010 -0.00009 0.00006 -0.00006 0.00000 -0.00004 -0.00010 0.00014 0.00000 -0.00003 0.00002 0.00004 0.00001 -0.00006 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00344 -0.00145 0.00129 0.00178 -0.00096 -0.00047 0.00028 0.00028 0.00056 0.00242 0.00242 0.00270 0.00028 -0.00024 -0.00077 0.00006 -0.00001 0.00028 0.00054 -0.00020 0.00006 -0.00035 0.00001 0.00013 0.00049 -0.00026 -0.00029 -0.00032 -0.00017 -0.00019 -0.00023 -0.00045 -0.00048 -0.00051 0.00000 -0.00005 -0.00026 -0.00031 0.00014 0.00007 -0.00021 -0.00028 -0.00028 -0.00023 0.00027 0.00031 0.00015 0.00023 -0.00034 -0.00027 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-0.00010 -0.00013 0.00022 0.00233 0.00230 0.00265 -0.00022 -0.00023 -0.00061 0.00108 0.00081 0.00015 0.00032 -0.00031 -0.00013 -0.00017 0.00029 0.00028 0.00073 -0.00042 -0.00043 -0.00052 -0.00019 -0.00020 -0.00030 -0.00060 -0.00061 -0.00071 0.00002 0.00005 -0.00015 -0.00012 0.00003 0.00010 -0.00041 -0.00035 -0.00011 -0.00014 0.00028 0.00026 0.00005 -0.00002 -0.00031 -0.00038 -0.00023 -0.00027 0.00005 0.00001 0.00009 0.00004 -0.00017 -0.00021 0.00008 0.00021 0.00012 0.00025 0.00016 0.00020 0.00020 0.00024 -0.00009 -0.00007 -0.00022 -0.00019 -0.00003 -0.00005 -0.00007 -0.00009 2.75333 1.89960 2.65051 2.78633 2.48358 2.68503 2.70844 2.70968 2.70412 2.92436 2.08487 2.08680 2.64371 2.06571 2.64921 2.06679 2.69668 2.68627 2.06815 2.06959 2.08677 2.08896 2.08747 2.69315 2.68440 2.65956 2.06789 2.66588 2.06968 2.68153 2.07156 2.67383 2.07036 2.07091 1.86558 2.02288 1.95666 2.17979 2.00407 1.99537 2.09418 2.11421 2.07403 1.99850 1.85545 1.87423 1.92710 1.93635 1.86569 2.10383 2.07597 2.10275 2.09349 2.10742 2.08227 2.19066 2.02187 2.07064 2.10636 2.11071 2.06606 2.11790 2.10622 2.05902 1.94471 1.93859 1.92004 1.89517 1.88806 1.87518 2.18304 2.01036 2.08979 2.08816 2.07021 2.12481 2.09892 2.06201 2.12225 2.10395 2.09080 2.08843 2.09398 2.09334 2.09586 2.09157 2.09501 2.09661 -1.10947 1.54499 -0.31641 2.86777 -2.90090 0.28328 -1.33294 0.79976 2.79184 1.26956 -2.88093 -0.88885 -3.13629 0.02525 -3.12122 0.01580 -3.12774 -3.11166 -0.00826 -0.01168 3.09172 3.10386 -0.03761 0.00438 -3.13710 -1.02121 1.09422 -3.11508 -3.11441 -0.99899 1.07490 1.10357 -3.06419 -0.99029 0.00627 3.13676 -3.09654 0.03395 0.00841 3.14012 -3.13330 -0.00159 -3.14021 0.01220 0.00639 -3.12438 3.13230 0.00033 -0.01382 3.13740 3.14048 -0.00058 0.00093 -3.14014 -3.14136 0.00003 -0.00161 3.13979 0.00011 -3.14076 3.14115 0.00028 0.00125 -3.14127 -3.14014 0.00053 -0.00048 -3.14099 3.14040 -0.00011 -0.00020 3.14031 -3.14088 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000026 0.007665 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059018e-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 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 28 5 6 4 9 13 7 8 12 19 20 10 21 11 22 10 11 23 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4572 1.0052 1.4028 1.4745 1.314 1.4209 1.4332 1.4339 1.4309 1.5474 1.1033 1.1043 1.399 1.0932 1.4019 1.0937 1.427 1.4215 1.0944 1.0952 1.1043 1.1054 1.1047 1.4251 1.4205 1.4074 1.0943 1.4107 1.0952 1.419 1.0962 1.415 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 1 1 5 4 3 2 2 7 2 2 2 12 12 19 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 6 6 6 25 25 26 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 5 6 6 9 13 7 8 8 12 19 20 19 20 20 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 106.8968 115.8893 112.0797 124.8672 114.8449 114.3413 119.9696 121.1542 118.8331 114.5221 106.3171 107.3784 110.4032 110.9543 106.8779 120.5404 118.9469 120.4758 119.9487 120.7484 119.3029 125.5121 115.8484 118.639 120.6855 120.9314 118.3802 121.3475 120.6762 117.974 111.4363 111.0675 110.0086 108.5818 108.1673 107.4477 125.075 115.1905 119.7344 119.6459 118.6229 121.7312 120.2592 118.1478 121.5931 120.546 119.7934 119.6606 119.9786 119.9357 120.0857 119.836 120.034 120.13 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 1 1 6 6 1 1 1 5 5 5 9 4 4 3 3 2 2 8 8 2 2 7 7 2 2 2 19 19 19 20 20 20 5 5 21 21 5 5 22 22 3 3 11 11 3 3 10 10 4 4 15 15 4 4 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 5 5 5 5 6 6 6 6 6 6 4 9 9 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 7 8 7 8 12 19 20 12 19 20 13 10 11 14 15 10 21 10 21 11 22 11 22 25 26 27 25 26 27 25 26 27 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -63.2617 88.6982 -18.2561 164.1581 -166.1881 16.2261 -76.3658 45.8302 159.9475 72.6071 -165.1969 -51.0796 -179.6836 1.4599 -178.7974 0.8439 -179.2526 -178.2932 -0.4916 -0.6516 177.1501 177.8475 -2.1716 0.2348 -179.7843 -58.4871 62.7183 -178.4507 -178.4317 -57.2263 61.6046 63.2646 -175.53 -56.6991 0.3578 179.7204 -177.4102 1.9524 0.4802 179.9101 -179.5009 -0.0711 -179.9141 0.7073 0.3497 -179.0289 179.4649 0.0201 -0.7738 179.7815 179.9498 -0.0174 0.0503 -179.9169 -179.9917 -0.0005 -0.0826 179.9086 0.0017 -179.9644 179.9679 0.0018 0.0624 -179.9925 -179.9285 0.0166 -0.0222 -179.9615 179.944 0.0046 -0.0099 179.9293 -179.955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 226.1692999999999 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408416 0.000000 6.381571 5.674586 0.000000 6.923572 6.430698 1.255591 0.000000 2.362189 1.443630 4.236580 5.008474 0.000000 2.372365 1.494335 6.528471 7.405561 2.511982 0.000000 2.700016 2.469704 3.780234 4.232039 1.410191 3.739615 0.000000 3.669676 2.469589 3.692396 4.726747 1.410209 2.972465 2.441998 0.000000 4.957349 4.241194 1.439125 2.309948 2.801904 5.147712 2.424536 2.427502 0.000000 4.088775 3.740875 2.532652 2.848329 2.426292 4.899278 1.390326 2.811248 1.409082 0.000000 4.784849 3.740539 2.396047 3.539005 2.425451 4.343933 2.808199 1.391890 1.409644 2.440380 0.000000 3.097548 2.553077 6.586430 7.418310 3.065069 1.525039 4.111675 3.367501 5.295927 5.114294 4.542070 0.000000 8.366785 7.839768 2.312315 1.444569 6.408378 8.768093 5.675282 5.995925 3.641946 4.291267 4.704521 8.736125 0.000000 9.203793 8.502791 2.856287 2.528555 7.074683 9.335810 6.552590 6.420779 4.286418 5.217457 5.047798 9.355981 1.406756 0.000000 9.090115 8.740898 3.527882 2.401288 7.337750 9.722600 6.424110 7.103354 4.698256 5.050346 5.888295 9.607243 1.408666 2.443215 0.000000 10.578622 9.897297 4.240882 3.779948 8.467579 10.722328 7.912357 7.804798 5.674408 6.558117 6.425134 10.705302 2.420857 1.396081 2.806622 0.000000 10.480026 10.100422 4.715061 3.695862 8.686202 11.057152 7.806563 8.370249 5.988450 6.426440 7.098654 10.922195 2.421001 2.805520 1.395537 2.425396 0.000000 11.156839 10.621303 5.001496 4.233660 9.186641 11.511118 8.462549 8.678458 6.398252 7.074865 7.329457 11.422339 2.793406 2.423827 2.424554 1.398936 1.399632 0.000000 2.493267 2.104115 7.562245 8.397835 3.415342 1.116432 4.512971 4.026302 6.157391 5.778655 5.408570 2.182163 9.783650 10.380815 10.706462 11.772329 12.057383 12.545322 0.000000 3.287415 2.104761 6.488843 7.493584 2.826824 1.114446 4.207499 2.797454 5.187383 5.205032 4.150323 2.187232 8.788687 9.194342 9.860135 10.569329 11.148087 11.469918 1.785065 0.000000 2.331953 2.686991 4.682581 4.934910 2.168672 4.037363 1.091893 3.428620 3.417154 2.157740 3.899579 4.448541 6.364087 7.352580 6.948017 8.675294 8.337451 9.110559 4.592772 4.696609 0.000000 4.060219 2.702165 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3.817384 2.492811 4.353728 4.730444 5.908986 3.371430 2.608932 4.096141 0.000000 8.899455 7.988646 2.496825 2.781043 6.606182 8.753728 6.275965 5.754079 3.845768 5.024493 4.352483 9.001964 2.173142 1.094287 3.443407 2.190516 3.932337 3.456427 9.759638 8.419686 7.188400 6.345111 5.123095 3.883273 8.134695 9.578061 9.721141 8.821950 0.000000 8.723764 8.469218 3.873619 2.568678 7.183449 9.720893 6.053333 7.189901 4.751830 4.738008 6.110446 10.087036 2.164574 3.441651 1.095227 3.920706 2.192833 3.450170 10.538138 9.811372 6.389416 8.195550 3.913260 6.445333 9.420382 10.256756 11.085574 8.533995 4.328336 0.000000 11.346281 10.493296 4.882296 4.699530 9.101830 11.280089 8.657098 8.281711 6.289206 7.330113 6.880059 11.487760 3.443186 2.171595 3.922083 1.096232 3.443418 2.180565 12.286252 10.938026 9.490175 8.851890 7.205366 6.368702 10.584599 12.037984 12.192029 11.232482 2.527731 5.016935 0.000000 11.213818 10.870914 5.721037 4.584656 9.536888 12.054897 8.502451 9.347056 6.889983 7.142472 8.118705 12.365415 3.447221 3.933918 2.175558 3.446371 1.095600 2.180992 12.921456 12.052405 8.903403 10.271434 6.404864 8.200186 11.611495 12.592162 13.315346 11.012033 5.027921 2.531280 4.349573 0.000000 12.325177 11.712892 6.087788 5.358597 10.316009 12.707362 9.556684 9.779803 7.473508 8.158809 8.412296 12.953407 3.929456 3.444811 3.440456 2.184305 2.181700 1.095881 13.663333 12.518742 10.187713 10.530782 7.698384 8.160554 12.093837 13.349464 13.781246 12.156800 4.362600 4.360765 2.509993 2.514278 0.000000 1.6404293 0.1317912 0.1243374 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 7884 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.550139266036 -780.648504950776 -0.098365684741 -780.782697739349 -0.134192788573 -780.815459526376 -0.032761787027 -780.824538136578 -0.009078610202 -780.826868101513 -0.002329964935 -780.826982371634 -0.000114270121 -780.827009681344 -0.000027309710 -780.827012515319 -0.000002833975 -780.827053329210 -0.000040813891 -780.827053134768 0.000000194442 -780.827053578291 -0.000000443524 -780.827053685330 -0.000000107039 -780.827053703045 -0.000000017715 -780.827053703549 -0.000000000503 -780.827053703603 -0.000000000054 -780.827053703627 -0.000000000025 -780.827053703631 -0.000000000004 -780.827053704 18 7.775974112697e+02 -4.139955712675e+03 1.420704055564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.81138407e-01 1.09763676e+00 1.99535209e-03 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 8 7 7 7 6 6 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 1 0.014572880 -0.012365009 0.032722736 -0.016322378 0.020682742 -0.015851052 0.029480777 0.014094250 -0.047381964 -0.028960456 -0.012253783 0.048108125 0.020349339 -0.008201934 -0.004750769 0.010023835 -0.011586704 -0.018084671 0.002920671 -0.005083902 0.009533624 0.002682794 0.002834212 -0.006517956 -0.019174912 0.001250700 -0.003410796 -0.006842354 -0.001355972 0.007233101 -0.000600411 0.002673712 -0.004334864 -0.003634210 0.007237746 0.001395123 0.017423060 -0.002032978 0.003738661 0.006065617 0.000519473 -0.009349763 0.002885649 -0.001652546 0.004816028 -0.001339149 0.000696156 -0.009476519 -0.006134361 0.001006811 0.009327855 -0.012064150 0.001230878 -0.000038470 -0.008353789 0.000438564 -0.001478164 0.001486826 0.001349849 0.005781369 0.000565666 -0.000791918 -0.000510320 0.001946035 0.000923415 -0.002808198 -0.002409291 0.000385429 -0.000364337 -0.002934734 0.000129803 0.000116371 -0.003860602 0.000135952 -0.001127550 0.002140733 0.000303704 0.007308195 0.004128367 0.001279482 -0.002158802 -0.001634374 -0.001064455 -0.001788823 0.003522486 -0.000346170 -0.000712846 0.003562843 -0.000817227 0.001106891 -0.002035998 0.000033926 -0.004059700 -0.002672061 0.000210824 0.003462332 -0.004784348 0.000134973 -0.000444846 0.048108125 0.011009815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.839871536927 -780.839895018919 -0.000023481992 -780.839894128713 0.000000890206 -780.839895422522 -0.000001293809 -780.839895448049 -0.000000025527 -780.839895497419 -0.000000049370 -780.839895498581 -0.000000001162 -780.839895498672 -0.000000000091 -780.839895498699 -0.000000000026 -780.839895498711 -0.000000000012 -780.839895499 10 7.769796623088e+02 -4.116748718653e+03 1.409558444126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V -18.819116 -14.078656 -14.025757 -14.021478 -9.963980 -9.952768 -9.927846 -9.927058 -9.914238 -9.912520 -9.910989 -9.908734 -9.907738 -9.906922 -9.905737 -9.905407 -9.902976 -9.900338 -1.005318 -0.925721 -0.829783 -0.784966 -0.768247 -0.725424 -0.696528 -0.683711 -0.672885 -0.656866 -0.616925 -0.582247 -0.558308 -0.548302 -0.538812 -0.510661 -0.504288 -0.469716 -0.465404 -0.433169 -0.425876 -0.414721 -0.402255 -0.397928 -0.390644 -0.383289 -0.381065 -0.371220 -0.369116 -0.367961 -0.354380 -0.346814 -0.333490 -0.329689 -0.321878 -0.311351 -0.309334 -0.299077 -0.291871 -0.272562 -0.262573 -0.234692 -0.224903 -0.219696 -0.176601 -0.167572 -0.103918 -0.043038 -0.034504 -0.026825 -0.008560 0.010518 0.042528 0.079138 0.086032 0.102477 0.105961 0.108282 0.109839 0.117024 0.134662 0.137382 0.142270 0.144961 0.151763 0.157465 0.158630 0.165240 0.170483 0.175229 0.182675 0.190911 0.199062 0.208418 0.213990 0.221801 0.240108 0.243700 0.250528 0.267120 0.270722 0.272861 0.280092 0.280784 0.288496 0.299558 0.304002 0.323875 0.325174 0.333636 0.335543 0.338647 0.339726 0.351059 0.354265 0.357055 0.363136 0.370408 0.378303 0.380223 0.386235 0.391390 0.397458 0.402732 0.409161 0.411143 0.417952 0.420859 0.429605 0.431487 0.438391 0.444946 0.449990 0.465946 0.478088 0.482356 0.494009 0.503289 0.527446 0.543468 0.569627 0.577820 0.591528 0.605395 0.616627 0.619773 0.627839 0.640461 0.645931 0.652911 0.660132 0.661534 0.684337 0.692641 0.715504 0.730408 0.761910 0.784115 0.817664 0.833730 0.844254 0.892144 0.905771 0.916050 0.928870 0.944279 0.952042 0.959998 0.979327 0.989829 1.004991 1.011399 1.039485 1.046957 1.051034 1.061292 1.082617 1.091152 1.112708 1.114653 1.132713 1.170946 1.197081 1.222564 1.260747 1.293598 1.306421 1.347113 1.465480 1.473417 1.487943 1.529602 1.579237 1.632253 22.276032 22.285947 22.503821 22.542169 22.556633 22.562750 22.569898 22.606870 22.624264 22.638111 22.673981 22.716926 22.770312 22.771632 31.485523 31.514953 31.607200 41.440768 29.118551 22.047668 22.045569 22.045611 15.956302 15.958400 15.955154 15.954515 15.954801 15.954368 15.954629 15.954552 15.957113 15.956338 15.955954 15.956163 15.954812 15.954854 2.414221 2.080002 2.069634 1.614659 1.566718 1.659163 1.642860 1.615152 1.615714 1.729496 1.672834 1.632644 1.505746 1.575474 1.587307 1.668503 1.286305 1.349053 1.309166 1.404572 1.277947 1.223676 1.430744 1.336539 1.337584 1.374191 1.235085 1.196371 1.247659 1.500073 1.514675 1.359800 1.204362 1.138851 1.568501 1.390706 1.315644 1.480639 1.634136 2.186241 1.543610 1.139909 1.146429 1.439575 1.665540 1.966764 1.763781 1.375883 1.398488 1.895695 2.091600 1.965131 1.928774 1.284118 1.131172 1.548219 1.418761 1.350815 1.535336 1.802449 1.134866 1.129497 1.144063 1.408748 1.334355 1.211298 1.265658 1.396114 1.470572 1.385848 1.518449 1.539987 1.557491 1.293744 1.529548 0.941734 1.416782 1.501601 1.299658 1.598594 1.395168 1.731786 1.365956 1.557149 1.432791 1.723105 1.765709 1.796780 1.889069 1.329925 1.322005 1.370291 1.414568 1.370255 1.733225 1.827501 1.883706 1.956837 2.055866 1.589213 1.783206 1.653281 1.953783 1.724347 1.660984 1.757558 1.922905 1.994042 1.859908 2.089734 2.014592 2.306714 2.457346 2.153084 1.519914 2.172396 2.202511 1.529869 2.321283 2.138973 2.384875 2.360865 2.252426 2.035641 2.486065 2.902213 2.801077 2.439056 2.004613 2.387491 2.407252 2.250080 1.931957 2.657256 2.174840 2.308217 2.228608 2.514548 2.627752 2.605749 2.649936 2.801280 2.890741 2.885703 2.921090 2.834837 2.778330 2.873978 2.867865 2.962256 2.908294 2.772662 2.969105 3.075443 2.749855 2.571922 2.710403 2.678328 2.786966 2.674932 2.602966 2.559971 2.599362 2.720019 2.692112 2.781650 2.756714 2.825788 2.985958 3.796017 3.003311 4.164808 4.240873 4.708579 57.411408 57.412966 57.409067 57.409756 57.406983 57.411501 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-0.02775 -0.04818 -0.01085 -0.00095 0.00554 0.02181 -0.00981 0.00249 0.00201 0.04191 -0.03127 0.02407 0.01447 -0.00094 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13256 0.85917 0.96868 0.93678 1.31854 1.14978 0.89929 0.50401 0.39340 0.22998 1.15936 0.83084 0.83553 0.75997 0.95524 1.22376 0.80620 0.04983 0.39063 0.09230 1.15994 0.82999 0.90042 0.84496 0.93346 0.84260 1.06922 0.06678 0.27120 0.19245 1.15994 0.82999 0.89944 0.85574 0.92593 0.85283 1.06401 0.06615 0.27604 0.20370 1.17442 0.81406 0.77095 0.33303 0.82588 0.81188 0.92999 -0.12181 0.12863 -0.08399 1.17432 0.81426 0.73669 0.63368 0.86789 0.87633 0.89191 0.15891 0.08965 0.14674 1.17433 0.81409 0.74552 0.55619 0.91466 0.80947 0.90575 0.05760 0.23491 0.17509 1.17431 0.81414 0.74566 0.52448 0.92768 0.82177 0.88896 0.09622 0.24870 0.11146 1.17436 0.81406 0.76702 0.35035 0.85057 0.83267 0.90827 0.00047 0.18235 -0.02853 1.17439 0.81405 0.75505 0.54717 0.93475 0.76516 0.90736 0.03374 0.20773 0.13054 1.17442 0.81399 0.75569 0.56558 0.92340 0.76535 0.91320 0.05931 0.22032 0.16403 1.17423 0.81440 0.72478 0.68366 0.93033 0.85983 0.92209 0.22561 0.11735 0.22411 1.17443 0.81404 0.77287 0.34630 0.85033 0.80607 0.91533 -0.00158 0.18727 -0.04359 1.17438 0.81410 0.75541 0.53547 0.93332 0.76656 0.91066 0.04557 0.21488 0.15144 1.17442 0.81406 0.75735 0.54527 0.92216 0.76583 0.91498 0.04796 0.22824 0.17617 1.17442 0.81415 0.75601 0.52559 0.91619 0.77378 0.91264 -0.02317 0.23399 0.11900 1.17442 0.81418 0.75631 0.51656 0.92261 0.77572 0.90730 0.03502 0.22427 0.07910 1.17444 0.81417 0.75784 0.53113 0.93849 0.76638 0.89072 0.14711 0.21396 0.00769 0.51133 0.23427 0.51326 0.26645 0.51154 0.21963 0.51655 0.25255 0.50939 0.21506 0.51207 0.23955 0.50925 0.24938 0.50971 0.27546 0.50805 0.26141 0.48183 0.17530 0.51014 0.21772 0.51243 0.23986 0.51570 0.25943 0.51588 0.25642 0.51578 0.25662 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 31 32 33 O N N N C C 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 H -0.392196 -0.103648 -0.111008 -0.133778 0.416961 -0.390382 -0.387617 -0.353370 0.148413 -0.269944 -0.355307 -0.676395 0.178523 -0.301798 -0.346434 -0.202596 -0.205490 -0.241923 0.254397 0.220289 0.268830 0.230906 0.275550 0.248386 0.241366 0.214838 0.230547 0.342869 0.272133 0.247709 0.224866 0.227698 0.227606 0.00000 1.20540879e+00 9.09926477e-01 -1.32291516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0638 2.3128 -0.3363 3.8535 -77.4766 -110.9618 -96.2661 11.4679 -2.9320 -1.7955 17.4249 -16.0603 -1.3646 11.4679 -2.9320 -1.7955 -21.4886 -7.3394 -38.8149 -0.8620 59.1087 -37.1064 -5.0867 3.0150 -17.3310 24.5575 -8765.5846 -383.0507 -659.8538 146.0853 -241.2776 -134.1253 125.6388 -39.4496 103.4997 -1854.3475 -1653.3415 -182.3066 36.8619 -29.7692 -7.6863 0 -780.8398955 4.761E-9 4.994E-5 12.9550156,-11.9404558,-1.0145598,8.5261085,-2.1798693,-1.3349457 C01 [X(C14H15N3O1)] 1.2054088 0.9099265 -0.1322915 @ -0.000044625 -0.000040483 -0.000016457 0.000006044 0.000074999 -0.000027927 0.000175392 0.000073952 -0.000244576 -0.000122515 -0.000097402 0.000230669 0.000030893 -0.000014467 0.000093067 -0.000002634 -0.000056446 0.000003307 -0.000067287 -0.000014657 -0.000035087 -0.000010690 -0.000002484 0.000000582 -0.000110637 0.000016842 0.000068483 0.000059219 -0.000002367 -0.000002367 0.000028385 -0.000014205 -0.000023176 -0.000021954 0.000031624 -0.000001708 0.000057779 0.000021375 -0.000030131 -0.000069667 0.000013918 -0.000027601 -0.000007767 -0.000000071 0.000015276 0.000045385 -0.000006276 0.000020466 -0.000008159 0.000005265 -0.000016205 0.000010813 -0.000005887 0.000020259 -0.000011318 -0.000006775 0.000008187 -0.000023358 0.000017105 -0.000028210 0.000009630 0.000016084 -0.000003524 0.000009645 -0.000012599 -0.000008399 -0.000002879 -0.000004948 0.000003876 0.000002896 -0.000000344 0.000001064 0.000018356 -0.000024441 -0.000000984 0.000006183 0.000008186 -0.000014449 0.000002847 -0.000004025 0.000014050 0.000020629 0.000023212 -0.000009518 0.000009563 -0.000005123 0.000009961 -0.000000212 0.000004956 -0.000003727 -0.000003417 -0.000004071 0.000008771 0.000004557 0.000006932 -0.000005236 0.000008903 0.000002622 0.000001266 226.1692999999999 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198376 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.inp" -scrdir="/scratch/" chk=000198376-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 000198376 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 16 14 14 14 12 12 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 1 15.9949146 14.0030740 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 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 1.0078250 0 2 2 2 0 0 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 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 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| 0.000263 0.000065 0.098898 0.030105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.554284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.3706899000 210 492 210 64 64 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 33 33 33 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 0 0 0 226.1692999999999 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457210 0.000000 6.466973 5.675495 0.000000 6.969307 6.405838 1.314022 0.000000 2.424125 1.402790 4.273243 5.028765 0.000000 2.431655 1.474499 6.622577 7.512184 2.550860 0.000000 2.785803 2.456345 3.790457 4.198702 1.433931 3.833929 0.000000 3.745881 2.468255 3.715559 4.764054 1.430927 3.005739 2.466326 0.000000 5.064423 4.258271 1.420901 2.305339 2.855936 5.255262 2.455875 2.461626 0.000000 4.177811 3.735410 2.531988 2.802255 2.460127 5.003044 1.399028 2.835370 1.427018 0.000000 4.865434 3.740459 2.408499 3.582041 2.452746 4.403782 2.822648 1.401944 1.421501 2.449803 0.000000 3.163666 2.542172 6.977693 7.883284 3.294956 1.547418 4.487213 3.539945 5.688962 5.535933 4.807245 0.000000 8.399587 7.801808 2.309375 1.433212 6.412227 8.855580 5.630805 6.009710 3.604697 4.235164 4.717506 9.177754 0.000000 9.241594 8.465942 2.793981 2.536236 7.064566 9.359877 6.520683 6.390015 4.214821 5.174108 5.002795 9.628031 1.425117 0.000000 9.149675 8.731249 3.580066 2.409392 7.381690 9.891347 6.403764 7.172830 4.714659 5.021995 5.960348 10.224886 1.420547 2.461113 0.000000 10.628949 9.872232 4.198120 3.796553 8.470530 10.762381 7.893272 7.786435 5.618490 6.528228 6.393608 11.004840 2.448689 1.407434 2.825867 0.000000 10.554154 10.104618 4.761841 3.720604 8.740793 11.230535 7.802575 8.443308 6.006872 6.414451 7.170133 11.533126 2.455151 2.838319 1.410721 2.452262 0.000000 11.230017 10.620989 5.011224 4.263028 9.225346 11.628347 8.461382 8.714828 6.387452 7.063794 7.358161 11.890830 2.833579 2.454480 2.446855 1.419005 1.414968 0.000000 2.528108 2.074965 7.581977 8.414332 3.389963 1.103281 4.528054 4.014765 6.191563 5.800671 5.411169 2.191369 9.783829 10.340774 10.770129 11.746535 12.129353 12.578630 0.000000 3.337664 2.089554 6.462340 7.471825 2.775592 1.104279 4.176155 2.760223 5.171781 5.172730 4.120458 2.199121 8.749311 9.114460 9.877700 10.501303 11.172313 11.457328 1.773160 0.000000 2.418110 2.676309 4.693240 4.885042 2.183685 4.132916 1.093151 3.452615 3.448928 2.168767 3.915054 4.828231 6.306550 7.327498 6.897647 8.662125 8.308167 9.100807 4.609870 4.664631 0.000000 4.139678 2.728584 4.567702 5.712050 2.200899 2.693560 3.466112 1.093685 3.444400 3.928950 2.159272 3.150387 6.876641 7.097307 8.107056 8.464509 9.329016 9.490391 3.712761 2.145607 4.367824 0.000000 4.824130 4.627654 2.779372 2.508536 3.458688 5.970464 2.174636 3.929526 2.172277 1.094415 3.434383 6.488682 3.875652 5.037810 4.381605 6.295841 5.792059 6.619254 6.700790 6.207654 2.516194 5.022985 0.000000 5.854617 4.638325 2.573642 3.879134 3.451960 5.072522 3.917532 2.175206 2.163466 3.433206 1.095179 5.366262 4.753585 4.717118 6.110062 6.041713 7.183201 7.157784 6.102924 4.617453 5.009925 2.495995 4.323784 0.000000 3.619674 2.825533 6.225021 7.170651 3.087275 2.205235 4.235340 3.027927 5.032222 5.064077 4.117188 1.104317 8.401444 8.780308 9.486399 10.133201 10.752948 11.048127 3.115479 2.582575 4.764937 2.675379 6.035322 4.588832 0.000000 2.937083 2.851695 7.449073 8.222999 3.705527 2.201419 4.652360 4.249315 6.142763 5.777525 5.463064 1.105424 9.548540 10.116314 10.491390 11.488062 11.822825 12.281521 2.530750 3.118139 4.780667 4.068564 6.619063 6.128498 1.794288 0.000000 4.120708 3.478385 7.833631 8.813703 4.272822 2.187355 5.538085 4.321419 6.590949 6.555522 5.575068 1.104655 10.067772 10.418583 11.169856 11.779770 12.450995 12.733135 2.542050 2.519780 5.901150 3.699569 7.538342 5.986175 1.788988 1.781710 0.000000 1.005211 1.996347 6.400094 6.850734 2.646506 2.835321 2.848846 3.906648 5.042280 4.140219 4.923861 3.071419 8.263868 9.129683 8.976497 10.499886 10.372133 11.068333 3.101925 3.817385 2.492811 4.353729 4.730444 5.908986 3.371430 2.608933 4.096141 0.000000 8.899454 7.988645 2.496825 2.781043 6.606181 8.753728 6.275964 5.754080 3.845768 5.024493 4.352483 9.001964 2.173142 1.094288 3.443407 2.190516 3.932338 3.456428 9.759638 8.419686 7.188400 6.345110 5.123096 3.883273 8.134695 9.578060 9.721141 8.821950 0.000000 8.723764 8.469218 3.873619 2.568678 7.183449 9.720892 6.053332 7.189901 4.751830 4.738008 6.110445 10.087036 2.164575 3.441651 1.095227 3.920707 2.192834 3.450171 10.538138 9.811372 6.389415 8.195550 3.913260 6.445333 9.420381 10.256755 11.085573 8.533995 4.328336 0.000000 11.346281 10.493295 4.882295 4.699530 9.101828 11.280088 8.657097 8.281711 6.289206 7.330112 6.880058 11.487760 3.443186 2.171594 3.922083 1.096231 3.443418 2.180565 12.286252 10.938026 9.490174 8.851889 7.205366 6.368701 10.584599 12.037983 12.192028 11.232482 2.527731 5.016934 0.000000 11.213817 10.870913 5.721037 4.584655 9.536887 12.054897 8.502450 9.347056 6.889983 7.142471 8.118704 12.365415 3.447221 3.933918 2.175557 3.446371 1.095600 2.180992 12.921457 12.052405 8.903403 10.271434 6.404864 8.200186 11.611495 12.592161 13.315346 11.012032 5.027921 2.531280 4.349573 0.000000 12.325176 11.712891 6.087787 5.358596 10.316008 12.707362 9.556683 9.779803 7.473508 8.158808 8.412295 12.953407 3.929456 3.444811 3.440455 2.184305 2.181699 1.095881 13.663333 12.518742 10.187713 10.530782 7.698383 8.160554 12.093837 13.349463 13.781246 12.156799 4.362600 4.360765 2.509993 2.514278 0.000000 C14H15N3O 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 0 0 0 226.1692999999999 AuxInfo=1/0/N:12,6,18,16,17,14,15,10,11,7,8,13,9,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:33ONN2N2C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s5;s5;s3;s7s9;s8s9;s6;s4;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s10;s11;s12;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6404293 0.1317912 0.1243374 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= 9591 NPrTT= 49251 LenC2= 7884 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.567603681943 -780.661996738625 -0.094393056682 -780.777472343746 -0.115475605121 -780.308990230967 0.468482112779 -780.791923599160 -0.482933368193 -780.835293984556 -0.043370385396 -780.838587151101 -0.003293166545 -780.839616774660 -0.001029623559 -780.839633865688 -0.000017091028 -780.839646189410 -0.000012323723 -780.839841268261 -0.000195078851 -780.839841079717 0.000000188544 -780.839841493298 -0.000000413581 -780.839841633326 -0.000000140028 -780.839841666153 -0.000000032827 -780.839841667134 -0.000000000981 -780.839841667576 -0.000000000442 -780.839841667611 -0.000000000035 -780.839841667604 0.000000000007 -780.839841668 19 7.769799980716e+02 -4.116749372059e+03 1.409558842420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139842. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.72D+03 4.89D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.62D+02 5.46D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.95D+00 1.61D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.15D-03 2.92D-03. 73 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.22D-07 4.90D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.59D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 2.03D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.277 -0.222 168.097 8.606 8.869 85.073 1028.433 4.560 360.549 47.286 26.394 132.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.500S Fri Nov 3 16:28:04 2017 -18.81911 -14.07865 -14.02575 -14.02147 -9.96397 -9.95277 -9.92784 -9.92705 -9.91423 -9.91252 -9.91098 -9.90873 -9.90774 -9.90691 -9.90573 -9.90540 -9.90297 -9.90033 -1.00531 -0.92572 -0.82978 -0.78496 -0.76824 -0.72542 -0.69653 -0.68371 -0.67288 -0.65686 -0.61692 -0.58225 -0.55830 -0.54830 -0.53881 -0.51066 -0.50428 -0.46971 -0.46540 -0.43316 -0.42587 -0.41472 -0.40225 -0.39793 -0.39064 -0.38329 -0.38106 -0.37122 -0.36911 -0.36796 -0.35438 -0.34681 -0.33348 -0.32969 -0.32188 -0.31135 -0.30933 -0.29907 -0.29187 -0.27256 -0.26257 -0.23469 -0.22490 -0.21969 -0.17660 -0.16757 -0.10391 -0.04304 -0.03450 -0.02682 -0.00855 0.01052 0.04254 0.07914 0.08603 0.10248 0.10597 0.10830 0.10984 0.11703 0.13467 0.13739 0.14227 0.14496 0.15177 0.15747 0.15863 0.16525 0.17049 0.17523 0.18269 0.19092 0.19907 0.20842 0.21401 0.22182 0.24013 0.24371 0.25053 0.26713 0.27074 0.27288 0.28017 0.28081 0.28851 0.29957 0.30401 0.32388 0.32518 0.33364 0.33556 0.33863 0.33973 0.35110 0.35428 0.35705 0.36314 0.37042 0.37831 0.38023 0.38624 0.39140 0.39749 0.40276 0.40917 0.41113 0.41798 0.42093 0.42963 0.43151 0.43843 0.44496 0.44999 0.46597 0.47811 0.48236 0.49402 0.50334 0.52746 0.54348 0.56963 0.57782 0.59154 0.60538 0.61660 0.61977 0.62783 0.64046 0.64593 0.65291 0.66015 0.66154 0.68437 0.69264 0.71551 0.73042 0.76190 0.78412 0.81767 0.83373 0.84425 0.89214 0.90577 0.91606 0.92887 0.94428 0.95204 0.96002 0.97932 0.98983 1.00501 1.01140 1.03948 1.04697 1.05105 1.06129 1.08263 1.09116 1.11271 1.11465 1.13275 1.17096 1.19710 1.22258 1.26077 1.29361 1.30644 1.34711 1.46548 1.47344 1.48795 1.52961 1.57924 1.63226 22.27604 22.28595 22.50382 22.54218 22.55664 22.56276 22.56991 22.60687 22.62427 22.63812 22.67399 22.71693 22.77032 22.77164 31.48553 31.51496 31.60720 41.44077 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 31 32 33 O N N N C C 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 H -0.392196 -0.103684 -0.111041 -0.133817 0.417260 -0.390359 -0.387797 -0.353480 0.148403 -0.269856 -0.355316 -0.676443 0.178552 -0.301766 -0.346401 -0.202609 -0.205474 -0.241934 0.254403 0.220258 0.268876 0.230907 0.275511 0.248386 0.241366 0.214847 0.230562 0.342868 0.272116 0.247703 0.224857 0.227697 0.227599 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 17 18 O N N N C C C C C C C C C C C C C C -0.049328 -0.103684 -0.111041 -0.133817 0.417260 0.084302 -0.118921 -0.122573 0.148403 0.005655 -0.106929 0.010331 0.178552 -0.029650 -0.098698 0.022248 0.022223 -0.014335 0.00000 -1.22722201e+00 -5.30070302e-01 7.15302738e-01 4.84277218e+02 -2.21562194e-01 1.68096639e+02 8.60586956e+00 8.86931062e+00 8.50729203e+01 -16.5629 -7.4077 -0.0006 -0.0005 0.0009 2.5470 21.1831 31.1501 55.4880 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 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|A|A|A|A|A|A|A|A|A 20.9403 31.0864 55.4708 65.7731 77.4498 103.9296 130.8722 167.9084 184.4911 203.4375 238.4326 270.4630 286.9028 315.8472 363.3151 386.6591 405.9136 408.0572 425.9577 465.9126 499.8985 507.3253 532.0077 548.4483 605.0730 610.6587 628.8456 693.1214 701.8660 739.6142 774.5301 780.9401 813.0409 814.5585 851.3351 852.8053 896.7708 904.4669 937.5258 937.7759 961.1922 984.9068 985.1146 988.5562 992.9076 998.7970 1013.8132 1060.2876 1073.5148 1092.5785 1115.1961 1140.0789 1145.0383 1157.2280 1168.4466 1189.3914 1244.7596 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