Gaussian 09 GINC-KIMIK2070 CBGUSER 000277887 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28756.inp" -scrdir="/scratch/" chk=000277887.chk nprocshared=4 mem=3GB #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 000277887 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 3 9 16 28 16 30 31 6 7 9 17 8 18 19 8 20 21 22 23 10 11 12 13 24 14 25 15 26 15 27 29 1.2086 1.3754 1.3038 1.4391 1.028 1.4245 1.0081 1.016 1.5538 1.5567 1.5068 1.1102 1.5445 1.0946 1.0977 1.545 1.0972 1.0939 1.0959 1.0953 1.4904 1.4021 1.4038 1.398 1.0897 1.3967 1.088 1.3982 1.0889 1.3994 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 3 2 2 16 16 16 30 6 6 6 7 7 9 5 5 5 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 5 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 30 31 31 7 9 17 9 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 5 10 10 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 29 29 3 4 4 121.5508 115.3398 120.6777 118.6309 120.5513 114.7031 112.892 89.2867 117.6268 111.7722 115.635 112.8147 108.7342 90.3389 114.1704 114.9425 115.1134 114.1337 107.6552 90.2147 114.4608 114.6064 113.8401 114.7177 108.3279 90.0574 114.5362 114.6793 114.5308 114.6265 107.8488 127.7 114.5194 117.7574 120.2239 119.5324 120.2437 119.672 119.9195 120.4019 119.6599 120.0966 120.2418 120.2083 119.764 120.0263 120.2142 119.8403 119.9448 119.9988 120.0234 119.9766 126.5123 121.3649 112.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 3 3 2 2 28 28 30 30 31 31 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 5 5 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 28 5 10 1 4 1 4 1 3 1 3 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 2 10 2 10 2 10 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 29 14 29 13 29 13 29 169.3104 15.4958 -3.7068 178.1021 1.8609 -177.1874 156.2415 -22.8068 151.7993 -29.0965 11.5593 -169.3365 -2.4143 -120.3095 114.5659 -121.2194 120.8854 -4.2392 111.9538 -5.9414 -131.066 2.4135 -114.0577 119.906 122.971 6.4998 -119.5365 -110.9893 132.5395 6.5032 161.8097 -20.05 58.1845 -123.6753 -69.9052 108.235 2.4323 119.6165 -114.8934 119.4959 -123.32 2.1701 -115.2621 1.9221 127.4121 -2.4279 -119.6168 114.9447 114.5955 -2.5934 -128.0319 -119.8219 122.9891 -2.4493 -64.3118 115.7108 117.3055 -62.672 -179.3576 1.5735 0.6196 -178.4492 179.4651 -1.0136 -0.5123 179.009 -0.2491 -179.8163 178.8151 -0.752 0.0338 179.7191 -179.4868 0.1986 -0.2268 -179.83 179.3392 -0.264 0.3351 179.9385 -179.3499 0.2535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7305 LenP2D= 24220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.23D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00151 0.00192 0.00913 0.01270 0.01324 0.01468 0.01630 0.01749 0.01868 0.02074 0.02096 0.02104 0.02106 0.02112 0.02114 0.02117 0.02185 0.02225 0.02373 0.03139 0.04528 0.04639 0.04774 0.04799 0.05016 0.05113 0.05308 0.05642 0.06279 0.06335 0.06505 0.07217 0.08157 0.08416 0.11047 0.13831 0.15518 0.15903 0.16000 0.16001 0.16012 0.16022 0.16169 0.21094 0.21775 0.21974 0.22030 0.22492 0.23526 0.24239 0.24892 0.25190 0.25542 0.26858 0.27031 0.27977 0.30345 0.32613 0.33102 0.33944 0.34082 0.34168 0.34316 0.34328 0.34411 0.34831 0.34938 0.34961 0.35019 0.35286 0.37055 0.38979 0.41315 0.41579 0.41817 0.42928 0.44504 0.45132 0.45510 0.45710 0.46232 0.46560 0.47889 0.48693 0.67894 0.87528 RFO step: Lambda=-1.59683593D-08. 1 2 0.00056094 0.00000037 0.00000032 0.00000005 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 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 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37300 2.60591 2.50511 2.68215 1.94161 2.64332 1.92378 1.92138 2.98030 3.00507 2.88891 2.09886 2.95412 2.08187 2.08379 2.95219 2.08615 2.09189 2.08170 2.08650 2.82078 2.69265 2.68692 2.66138 2.06780 2.66948 2.06892 2.67696 2.07096 2.67016 2.07105 2.07073 2.09264 2.07567 2.12135 2.08538 2.16799 2.03204 2.07611 1.52783 2.08901 1.91519 2.06868 1.90785 1.92121 1.56047 2.04514 1.94119 2.04101 1.96147 1.89714 1.55283 1.94706 2.05814 1.95812 2.02561 1.90262 1.55365 2.04256 1.95711 2.03798 1.95532 1.89909 2.17362 1.99532 2.11423 2.09181 2.12424 2.06661 2.10691 2.06472 2.11147 2.10780 2.09546 2.07956 2.10158 2.08783 2.09378 2.09993 2.08793 2.09531 2.08349 2.10007 2.09961 2.17795 2.14700 1.95813 -3.07937 0.01950 0.04663 -3.08854 0.11877 -3.03821 -2.98099 0.14522 -2.99192 0.16473 0.02065 -3.10587 -0.29315 -2.39221 1.69411 -2.41753 1.76659 -0.43027 1.62057 -0.47849 -2.67535 0.29338 -1.68795 2.37367 2.43571 0.45439 -1.76718 -1.62755 2.67431 0.45274 2.62236 -0.52608 0.79510 -2.35333 -1.41848 1.71627 0.29832 2.38917 -1.68186 2.40098 -1.79135 0.42080 -1.67013 0.42073 2.63288 -0.29582 -2.39071 1.68603 1.67515 -0.41974 -2.62618 -2.40479 1.78350 -0.42294 -0.44700 2.65930 2.70078 -0.47611 3.11584 -0.01142 0.00839 -3.11887 -3.11145 0.00083 -0.00466 3.10761 -0.00351 3.13771 3.12336 -0.01861 -0.00398 3.13161 -3.11652 0.01908 -0.00523 3.13973 3.13674 -0.00148 0.00895 -3.13601 -3.12662 0.01160 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 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 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 -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 0.00000 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 0.00000 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 0.00008 0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00012 0.00021 -0.00011 -0.00001 -0.00004 0.00002 0.00000 0.00007 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00005 -0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 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-0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00007 -0.00014 0.00007 -0.00025 -0.00006 -0.00002 -0.00019 -0.00088 -0.00071 -0.00105 -0.00088 -0.00100 -0.00117 -0.00014 -0.00031 0.00003 -0.00004 0.00002 -0.00006 -0.00013 -0.00007 -0.00003 -0.00010 -0.00004 -0.00003 -0.00006 -0.00007 0.00011 0.00009 0.00008 -0.00005 -0.00008 -0.00009 0.00047 0.00065 0.00035 0.00053 0.00049 0.00067 -0.00003 -0.00008 -0.00010 0.00000 -0.00004 -0.00007 -0.00004 -0.00009 -0.00012 0.00004 0.00010 0.00014 0.00005 0.00011 0.00016 0.00008 0.00014 0.00018 -0.00004 -0.00008 -0.00020 -0.00025 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 0.00005 0.00004 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 2.37299 2.60604 2.50512 2.68206 1.94159 2.64333 1.92378 1.92139 2.98024 3.00510 2.88886 2.09886 2.95410 2.08187 2.08379 2.95219 2.08615 2.09190 2.08171 2.08649 2.82080 2.69261 2.68694 2.66140 2.06780 2.66945 2.06892 2.67693 2.07096 2.67019 2.07105 2.07073 2.09250 2.07562 2.12127 2.08551 2.16829 2.03186 2.07609 1.52783 2.08912 1.91521 2.06873 1.90779 1.92110 1.56049 2.04514 1.94120 2.04106 1.96145 1.89709 1.55282 1.94707 2.05811 1.95815 2.02559 1.90263 1.55365 2.04251 1.95719 2.03795 1.95537 1.89904 2.17366 1.99524 2.11427 2.09180 2.12424 2.06662 2.10690 2.06475 2.11144 2.10778 2.09546 2.07958 2.10158 2.08780 2.09381 2.09994 2.08795 2.09528 2.08349 2.10010 2.09959 2.17802 2.14686 1.95820 -3.07961 0.01943 0.04661 -3.08872 0.11789 -3.03892 -2.98205 0.14433 -2.99292 0.16357 0.02051 -3.10618 -0.29312 -2.39225 1.69413 -2.41759 1.76646 -0.43034 1.62055 -0.47859 -2.67539 0.29334 -1.68801 2.37360 2.43583 0.45448 -1.76710 -1.62760 2.67424 0.45266 2.62283 -0.52542 0.79546 -2.35280 -1.41798 1.71695 0.29829 2.38910 -1.68197 2.40098 -1.79140 0.42073 -1.67017 0.42064 2.63276 -0.29578 -2.39061 1.68617 1.67521 -0.41962 -2.62603 -2.40471 1.78364 -0.42276 -0.44704 2.65921 2.70058 -0.47636 3.11581 -0.01143 0.00840 -3.11884 -3.11144 0.00081 -0.00470 3.10755 -0.00348 3.13773 3.12337 -0.01860 -0.00395 3.13164 -3.11647 0.01912 -0.00527 3.13972 3.13670 -0.00149 0.00896 -3.13603 -3.12661 0.01159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.003265 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395355e-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 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 3 9 16 28 16 30 31 6 7 9 17 8 18 19 8 20 21 22 23 10 11 12 13 24 14 25 15 26 15 27 29 1.2557 1.379 1.3256 1.4193 1.0275 1.3988 1.018 1.0167 1.5771 1.5902 1.5287 1.1107 1.5633 1.1017 1.1027 1.5622 1.1039 1.107 1.1016 1.1041 1.4927 1.4249 1.4219 1.4083 1.0942 1.4126 1.0948 1.4166 1.0959 1.413 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 3 2 2 16 16 16 30 6 6 6 7 7 9 5 5 5 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 5 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 30 31 31 7 9 17 9 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 5 10 10 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 29 29 3 4 4 119.8992 118.9271 121.5447 119.4834 124.2165 116.4273 118.9524 87.538 119.6916 109.7323 118.5267 109.3117 110.0771 89.4084 117.1778 111.2222 116.9415 112.3841 108.6979 88.9709 111.5581 117.9227 112.1921 116.0589 109.0118 89.0176 117.0301 112.134 116.7678 112.0316 108.8097 124.5393 114.3234 121.1362 119.8519 121.7102 118.4079 120.7168 118.2999 120.9782 120.7682 120.0608 119.1501 120.4116 119.6236 119.9648 120.3172 119.6293 120.0525 119.3754 120.3253 120.299 124.7875 123.0138 112.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 3 3 2 2 28 28 30 30 31 31 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 5 5 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 16 28 5 10 1 4 1 4 1 3 1 3 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 2 10 2 10 2 10 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 29 14 29 13 29 13 -176.4348 1.117 2.6716 -176.9601 6.8049 -174.0766 -170.7983 8.3203 -171.4247 9.4386 1.1834 -177.9534 -16.7961 -137.0635 97.0656 -138.5142 101.2184 -24.6525 92.8519 -27.4155 -153.2864 16.8093 -96.7122 136.0012 139.5561 26.0347 -101.252 -93.2517 153.2269 25.9402 150.25 -30.1421 45.5561 -134.8359 -81.2727 98.3352 17.0924 136.8895 -96.3636 137.5659 -102.637 24.1098 -95.6912 24.106 150.8528 -16.9491 -136.9775 96.6025 95.9791 -24.0492 -150.4692 -137.7843 102.1873 -24.2327 -25.611 152.3664 154.7434 -27.2792 178.5246 -0.6541 0.4809 -178.6978 -178.2727 0.0473 -0.2671 178.0529 -0.2011 179.7773 178.9555 -1.0661 -0.2283 179.4283 -178.5634 1.0932 -0.2999 179.8934 179.7217 -0.0849 0.5129 -179.6804 -179.1422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760514 0.000000 2.366781 1.375377 0.000000 2.298296 3.624635 2.375669 0.000000 5.108971 2.524562 2.946042 5.145767 0.000000 6.553627 3.847948 4.439404 6.659329 1.553829 0.000000 5.485478 3.220825 3.153410 5.031255 1.556684 2.185731 0.000000 6.862453 4.352723 4.586551 6.570469 2.197350 1.544532 1.545012 0.000000 4.054621 1.303844 2.338451 4.704654 1.506824 2.618457 2.592954 3.379428 0.000000 4.864761 2.352492 3.656463 5.970883 2.565865 2.959465 3.744894 4.050614 1.490403 0.000000 5.209980 3.020256 4.315281 6.528351 3.623032 3.810689 4.441477 4.638815 2.508225 1.402143 0.000000 5.745635 3.402002 4.643445 6.885030 3.176918 3.283586 4.603619 4.689608 2.500933 1.403829 2.433022 0.000000 6.326759 4.328963 5.662241 7.834213 4.806447 4.711220 5.701693 5.664748 3.788591 2.421017 1.398045 2.801334 0.000000 6.770786 4.600788 5.913575 8.130781 4.480752 4.298375 5.828072 5.706658 3.782772 2.421195 2.801256 1.396735 2.422731 0.000000 7.028197 4.977182 6.343981 8.551986 5.155897 4.916593 6.294967 6.132279 4.286011 2.795656 2.424125 2.424117 1.398164 1.399381 0.000000 1.208628 2.378437 1.439116 1.424488 4.362499 5.863587 4.544770 6.006991 3.593638 4.710971 5.217904 5.648380 6.481008 6.829059 7.191901 0.000000 5.199895 2.916137 3.112076 5.063231 1.110201 2.219604 2.235188 2.922121 2.139545 3.202128 4.446592 3.470780 5.568548 4.827925 5.726322 4.413723 0.000000 7.269396 4.616597 5.173422 7.316110 2.237279 1.094622 2.986650 2.240282 3.382668 3.618509 4.608070 3.533164 5.351233 4.464030 5.290255 6.572853 2.416323 0.000000 6.764445 4.005673 4.858605 7.186639 2.248953 1.097671 2.948058 2.230882 2.737953 2.526943 3.112316 2.837864 3.814033 3.595446 4.020438 6.231996 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0.92951 0.12273 -0.14058 -0.62829 0.10407 -0.96729 -0.46825 -1.09266 0.79986 -0.75051 -0.34390 -0.21784 -0.14065 -0.14102 -0.12737 -0.37592 -0.20027 -0.00568 -0.14145 -0.00146 0.00220 0.00202 0.01720 0.01216 0.01855 -0.27576 0.66374 -0.09151 -0.24314 -0.02116 -0.03307 -0.07943 -0.04601 -0.02060 -0.01500 0.01539 0.00387 0.00106 -0.00198 -0.00133 0.00766 -0.01757 -0.00582 -0.00669 -0.00838 -0.03807 -0.01852 -0.01304 -0.00413 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85924 0.97623 0.81998 1.30211 1.06204 1.04861 0.42328 0.20951 0.36436 1.15986 0.83010 0.90003 0.76104 0.83806 1.13360 0.91497 -0.09577 0.22247 0.25917 1.15921 0.83111 0.83305 0.72648 0.90786 1.00417 1.17282 0.12202 0.21091 0.43493 1.15920 0.83123 0.83057 0.74111 0.94602 0.98045 1.19779 0.20236 0.17340 0.57026 1.17428 0.81405 0.72355 0.60003 0.87256 0.86526 0.90156 0.11941 0.01789 0.09952 1.17428 0.81418 0.72820 0.62513 0.88916 0.85784 0.91793 0.13246 0.12224 0.23571 1.17428 0.81421 0.72646 0.62751 0.89537 0.85980 0.90899 0.16732 0.14720 0.21350 1.17427 0.81426 0.72574 0.61720 0.84822 0.90039 0.91831 0.09863 0.14011 0.20359 1.17432 0.81394 0.76163 0.42107 0.89616 0.88241 0.81028 -0.05027 0.13461 0.24854 1.17434 0.81382 0.75670 0.42735 0.88998 0.79600 0.92689 -0.09405 0.15696 -0.23536 1.17437 0.81396 0.75480 0.53931 0.91046 0.78219 0.93100 0.12207 0.20533 0.16468 1.17435 0.81399 0.75311 0.53350 0.90173 0.79527 0.93418 0.08651 0.20534 0.19622 1.17439 0.81411 0.75614 0.50754 0.90163 0.78081 0.93855 0.02932 0.21034 0.10990 1.17439 0.81411 0.75566 0.50608 0.90437 0.78319 0.93417 0.08003 0.20405 0.07461 1.17439 0.81414 0.75550 0.51921 0.91816 0.78700 0.91583 0.15531 0.23158 -0.02821 1.17450 0.81450 0.79971 0.12105 0.84869 0.86693 0.78050 0.11710 0.07165 0.15027 0.51324 0.23836 0.51955 0.24954 0.51430 0.23282 0.51646 0.22774 0.52038 0.26010 0.51826 0.25092 0.51864 0.25740 0.51708 0.23073 0.52041 0.24061 0.51942 0.25076 0.51972 0.25059 0.49556 0.20979 0.51949 0.24957 0.50311 0.20655 0.49333 0.17979 -0.9072 -5.4707 0.6627 5.5849 -73.6749 -103.0693 -89.0578 13.7530 2.0224 -0.7269 14.9258 -14.4687 -0.4571 13.7530 2.0224 -0.7269 -89.9875 -9.2824 3.1881 20.3326 8.0783 -19.9227 15.2773 10.7829 7.8711 -2.4010 -2784.6259 -1808.3315 -393.8015 97.6391 107.8378 53.7958 84.8754 -45.7249 78.1759 -918.0501 -657.6221 -354.8557 13.3166 -35.7742 17.6667 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 0 202.14789999999994 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811404 0.000000 2.371731 1.378990 0.000000 2.333988 3.616692 2.338997 0.000000 5.115107 2.528323 2.881070 4.999600 0.000000 6.512911 3.878170 4.365071 6.450913 1.577105 0.000000 5.199651 3.201278 2.988774 4.631378 1.590216 2.191023 0.000000 6.698580 4.448300 4.484344 6.180609 2.209097 1.563254 1.562230 0.000000 4.131769 1.325647 2.341247 4.679279 1.528743 2.685665 2.681009 3.562504 0.000000 4.978896 2.369714 3.665024 5.972110 2.631551 3.158987 3.932605 4.433648 1.492693 0.000000 4.800053 2.800967 4.168273 6.296731 3.888324 4.409796 4.968105 5.588036 2.525040 1.424888 0.000000 6.324087 3.643282 4.832912 7.149251 3.089651 3.113828 4.552983 4.629305 2.545774 1.421855 2.445339 0.000000 6.018482 4.188069 5.560384 7.654503 5.066239 5.327850 6.225474 6.646109 3.822596 2.462476 1.408342 2.821004 0.000000 7.293068 4.794904 6.077274 8.372042 4.487895 4.323608 5.904998 5.869511 3.840149 2.464182 2.822673 1.412626 2.442738 0.000000 7.171379 5.021290 6.389512 8.601426 5.317501 5.299817 6.630760 6.773892 4.345549 2.853261 2.451521 2.450956 1.416586 1.412989 0.000000 1.255735 2.410299 1.419332 1.398785 4.297726 5.757454 4.234199 5.777701 3.625792 4.773759 4.955367 6.035912 6.293805 7.177392 7.296232 0.000000 5.448577 3.003197 3.156889 5.073076 1.110668 2.214417 2.220487 2.728920 2.176323 3.209263 4.538706 3.424968 5.660747 4.818810 5.784785 4.533855 0.000000 7.352703 4.628692 5.176628 7.272152 2.299593 1.101676 3.132500 2.284303 3.358892 3.563458 4.890120 3.062387 5.621733 4.138343 5.317971 6.592949 2.502571 0.000000 6.581029 3.973143 4.672629 6.838202 2.227604 1.102692 2.760936 2.229927 2.794805 2.896738 3.922435 2.909607 4.719623 3.925462 4.727294 5.994524 3.098035 1.791229 0.000000 4.777481 3.070469 2.890679 4.458308 2.244456 2.762714 1.103944 2.227571 2.794765 3.969312 4.735248 4.820438 6.014482 6.086989 6.603067 3.956777 3.107888 3.833810 2.925748 0.000000 5.165842 3.600442 2.961647 4.107879 2.324403 3.133956 1.106980 2.277139 3.366226 4.758645 5.784113 5.407680 7.097122 6.798958 7.542803 4.042025 2.518246 3.924037 3.835631 1.800080 0.000000 7.251830 5.146409 5.190237 6.784804 3.146735 2.285274 2.281272 1.101590 4.315223 5.068219 6.076563 5.289001 7.072826 6.415550 7.227638 6.393301 3.802033 2.986335 2.518976 2.510639 2.973969 0.000000 7.359460 5.155844 5.050092 6.567855 2.782778 2.227894 2.225701 1.104129 4.282380 5.192034 6.449211 5.225482 7.491318 6.474307 7.509757 6.334873 2.883272 2.513844 3.108574 3.105031 2.499019 1.793581 0.000000 3.937334 2.480650 3.731949 5.649485 4.164859 4.894954 4.991157 5.846478 2.707016 2.169330 1.094230 3.430222 2.183383 3.916677 3.448666 4.269047 4.868655 5.545538 4.433288 4.579398 5.712741 6.287481 6.754940 0.000000 6.770959 3.998213 4.982270 7.255291 2.773961 2.624170 4.269890 4.138377 2.773658 2.186290 3.443141 1.094828 3.915481 2.168141 3.435855 6.293054 2.864295 2.270426 2.751752 4.770163 5.054170 4.899229 4.542276 4.340140 0.000000 6.243828 4.842624 6.172129 8.106326 6.016079 6.318339 7.071814 7.567482 4.694242 3.451537 2.170311 3.916900 1.095905 3.437380 2.181402 6.713819 6.648256 6.672487 5.649626 6.741443 7.925755 7.927966 8.460197 2.513364 5.011362 0.000000 8.314025 5.755058 6.982704 9.279538 5.133107 4.763214 6.564421 6.323720 4.717827 3.452527 3.918568 2.174263 3.438555 1.095954 2.179148 8.136488 5.335643 4.332492 4.441971 6.856969 7.445063 6.864080 6.805208 5.012480 2.487810 4.347002 0.000000 3.265251 2.107074 1.027454 2.490782 2.533288 3.988702 2.326014 3.841705 2.591872 4.063733 4.819305 5.053313 6.209718 6.396542 6.895248 2.122647 2.673843 4.784633 4.487478 2.479232 2.037985 4.597556 4.266235 4.525723 4.990472 6.918002 7.211806 0.000000 8.123677 6.088530 7.461738 9.645519 6.387491 6.273734 7.696161 7.763450 5.441305 3.949040 3.444514 3.444714 2.185170 2.181647 1.095783 8.322362 6.833053 6.211661 5.658596 7.655591 8.623704 8.169515 8.486311 4.356523 4.339619 2.517228 2.514698 7.986957 0.000000 3.259094 3.924731 2.557321 1.018020 4.792760 6.210975 4.304981 5.790951 4.777731 6.177082 6.710779 7.230507 8.092520 8.531175 8.918728 2.143466 4.723401 6.976104 6.740066 4.324370 3.583404 6.439640 6.026158 6.190197 7.182619 8.650736 9.367123 2.292685 9.988697 0.000000 2.539559 4.449475 3.263041 1.016749 5.998630 7.442048 5.601187 7.150826 5.594263 6.818487 7.005638 8.040612 8.325270 9.214971 9.349452 2.063087 6.082526 8.278460 7.786659 5.349438 5.064898 7.705650 7.545343 6.264466 8.202441 8.679068 10.149922 3.501968 10.366521 1.752787 0.000000 0.6795182 0.3439951 0.2394654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7275 LenP2D= 24074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -704.425586255818 -704.344974882657 0.080611373160 -704.663610012160 -0.318635129503 -704.665690057416 -0.002080045256 -704.730104591489 -0.064414534073 -704.768353673028 -0.038249081539 -704.769133338265 -0.000779665237 -704.769565113280 -0.000431775015 -704.769582747754 -0.000017634473 -704.769586623561 -0.000003875807 -704.769704373962 -0.000117750401 -704.769704482821 -0.000000108859 -704.769704546000 -0.000000063179 -704.769704637788 -0.000000091788 -704.769704646499 -0.000000008711 -704.769704646740 -0.000000000241 -704.769704646817 -0.000000000077 -704.769704646834 -0.000000000017 -704.769704647 18 7.020227380888e+02 -3.735927827861e+03 1.282232693968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56902943e-01 -2.15235799e+00 2.60720289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018760342 0.060452422 -0.010906437 0.000030493 0.008267232 -0.012704022 -0.009847587 0.006272760 0.007928599 0.008981178 0.000766797 -0.004532675 -0.004447671 0.007953140 0.007985809 0.011071165 0.000208110 0.003595811 -0.011245551 -0.003944602 -0.005933365 0.001868118 -0.010381656 -0.004356838 0.010118936 0.003095461 0.003606133 -0.012118593 -0.002161270 0.002288578 -0.003078540 0.000868112 -0.005458393 0.000970173 -0.002888259 0.003050517 0.003220385 0.002754326 -0.009881624 0.005893438 0.001665882 0.009115114 0.009834852 0.004064530 -0.000994329 -0.025836499 -0.061076929 0.010653094 -0.001431428 -0.001811236 0.000080472 0.002156198 -0.001728801 0.004728326 0.000736755 0.001812722 -0.000824153 -0.001103151 0.002420357 -0.003019491 -0.006510252 -0.003396963 0.002249618 0.001502051 -0.000971946 -0.003969911 -0.000998518 -0.004359769 0.002412991 -0.002888129 -0.000721210 -0.001996524 -0.001998585 -0.001426628 0.004783412 0.001874780 0.001219772 -0.004269036 0.002904450 0.001081357 0.003971025 -0.003334072 -0.002483064 -0.000884137 0.004796173 0.001952576 -0.000520775 0.000615615 -0.014792143 0.000808554 -0.000496524 0.007288920 0.002993658 0.061076929 0.010888305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.787902409125 -704.787917178836 -0.000014769711 -704.787916995664 0.000000183172 -704.787917237090 -0.000000241427 -704.787917251324 -0.000000014233 -704.787917253780 -0.000000002456 -704.787917253892 -0.000000000113 -704.787917253880 0.000000000012 -704.787917253896 -0.000000000015 -704.787917254 9 7.013133013417e+02 -3.716672946266e+03 1.272991097984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.725913 -14.056222 -14.031275 -14.021482 -10.028295 -9.942908 -9.927254 -9.916261 -9.913649 -9.906247 -9.905931 -9.902463 -9.902135 -9.901392 -9.899166 -9.894273 -0.965848 -0.915209 -0.834042 -0.791414 -0.772960 -0.753867 -0.678899 -0.668036 -0.628355 -0.610720 -0.586394 -0.546739 -0.538847 -0.530903 -0.512331 -0.507044 -0.477562 -0.458036 -0.448861 -0.443718 -0.411361 -0.395158 -0.389715 -0.379556 -0.370084 -0.365901 -0.356502 -0.348746 -0.333183 -0.327290 -0.313336 -0.306560 -0.299805 -0.294388 -0.287151 -0.279442 -0.238240 -0.226988 -0.222383 -0.218545 -0.208123 -0.186108 -0.066429 -0.030865 -0.004729 0.019463 0.021707 0.059985 0.061504 0.074303 0.093847 0.099799 0.107733 0.110483 0.115705 0.131867 0.142371 0.145017 0.153053 0.155698 0.157915 0.161551 0.171174 0.173871 0.180963 0.200006 0.215397 0.215607 0.222495 0.227935 0.237277 0.253053 0.256176 0.260859 0.268208 0.273628 0.278386 0.285535 0.293941 0.299024 0.305044 0.319241 0.327594 0.344387 0.345552 0.350645 0.360088 0.361428 0.374203 0.378714 0.387030 0.391817 0.399658 0.403567 0.417789 0.420735 0.425906 0.437573 0.443328 0.447072 0.456373 0.466301 0.471764 0.476818 0.483368 0.507816 0.510488 0.517008 0.542664 0.551330 0.561221 0.592940 0.600286 0.607165 0.616260 0.636821 0.646877 0.666166 0.673539 0.686511 0.725065 0.742355 0.749586 0.790366 0.811719 0.846595 0.857183 0.870103 0.903596 0.914114 0.929307 0.938476 0.943459 0.958311 0.963399 0.978521 1.009285 1.014589 1.044423 1.055656 1.104007 1.115066 1.119562 1.135040 1.149695 1.151624 1.199434 1.208541 1.221846 1.249346 1.281143 1.313352 1.344596 1.366398 1.465748 1.505633 1.524707 1.658742 22.335530 22.350835 22.523257 22.551909 22.563793 22.572805 22.604503 22.637469 22.680559 22.691894 22.699752 22.785108 31.427334 31.442444 31.551265 41.547036 29.117807 22.045659 22.046010 22.046692 15.961210 15.954633 15.958009 15.957875 15.954357 15.958078 15.957528 15.954984 15.954931 15.956217 15.955726 15.954373 2.238545 2.296198 2.103743 1.559021 1.463870 1.791746 1.671229 1.615467 1.548044 1.365298 1.668823 1.695995 1.479424 1.523453 1.402509 1.430525 1.265979 1.004399 1.437398 1.128417 1.401106 1.333854 1.384055 1.271262 1.212448 1.194492 1.020008 2.404698 1.301968 1.288967 1.163216 1.399922 1.387450 1.375412 1.279097 1.406479 1.303944 1.982434 1.571006 1.505825 2.383378 1.661454 1.704965 1.383018 1.722628 2.232582 1.409432 1.327763 1.292324 1.154304 1.526039 1.240510 1.413617 1.383954 1.395708 1.251343 1.285009 1.264075 1.440685 1.350771 2.083386 1.925530 1.292965 1.394516 1.564399 1.026753 1.368728 1.166009 1.604101 1.201965 1.363883 1.179953 1.272894 1.537017 1.271660 1.221038 1.428893 1.408106 1.792206 1.375184 1.387487 1.795941 1.557020 1.462256 1.480315 1.903166 2.055046 1.584862 1.770166 1.461027 1.532703 1.711819 1.977023 1.782149 1.891874 1.933235 1.844857 2.125170 2.029557 2.504066 1.985461 2.242684 2.447342 2.239268 2.314443 1.916164 2.308221 2.877867 2.342236 2.640741 2.186371 2.121728 1.999573 2.021126 2.231794 2.861653 2.243798 2.066662 2.303456 1.841679 2.572581 2.301723 2.564235 2.677018 2.687129 2.689372 2.857201 2.708087 2.926884 2.998409 2.967014 2.975060 2.988381 3.045501 2.695645 2.906933 2.980813 3.044596 2.628444 3.047607 2.763394 2.616805 2.608824 2.697077 2.753720 2.626615 2.599872 2.785035 2.845529 2.809134 2.786601 3.323518 3.180095 3.343659 2.842120 3.008805 3.907835 5.073896 57.411716 57.397721 57.419128 57.412414 57.405018 57.402836 57.406747 57.397567 57.367389 57.394854 57.386477 57.380615 80.082039 80.080810 80.052551 105.847464 7.013133013417D+02 PT4074S 2018-03-26T00:39:15.000+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 27 28 29 30 31 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.197814 0.076476 -0.402562 -0.632387 -0.188124 -0.497119 -0.534646 -0.440710 -0.092684 0.387368 -0.398180 -0.394193 -0.222735 -0.230659 -0.242913 0.255113 0.248407 0.230907 0.252883 0.255799 0.219513 0.230828 0.223952 0.252186 0.238977 0.229823 0.229691 0.294643 0.230941 0.290345 0.326875 0.00000 -9.94291 -9.92725 -9.91626 -9.91365 -9.90625 -9.90593 -9.90246 -9.90214 -9.90139 -9.89917 -9.89427 -0.96585 -0.91521 -0.83404 -0.79141 -0.77296 -0.75387 -0.67890 -0.66804 -0.62835 -0.61072 -0.58639 -0.54674 -0.53885 -0.53090 -0.51233 -0.50704 -0.47756 -0.45804 -0.44886 -0.44372 -0.41136 -0.39516 -0.38971 -0.37956 -0.37008 -0.36590 -0.35650 -0.34875 -0.33318 -0.32729 -0.31334 -0.30656 -0.29981 -0.29439 -0.28715 -0.27944 -0.23824 -0.22699 -0.22238 -0.21855 -0.20812 -0.18611 -0.06643 -0.03086 -0.00473 0.01946 0.02171 0.05998 0.06150 0.07430 0.09385 0.09980 0.10773 0.11048 0.11570 0.13187 0.14237 0.14502 0.15305 0.15570 0.15791 0.16155 0.17117 0.17387 0.18096 0.20001 0.21540 0.21561 0.22250 0.22794 0.23728 0.25305 0.25618 0.26086 0.26821 0.27363 0.27839 0.28554 0.29394 0.29902 0.30504 0.31924 0.32759 0.34439 0.34555 0.35064 0.36009 0.36143 0.37420 0.37871 0.38703 0.39182 0.39966 0.40357 0.41779 0.42073 0.42591 0.43757 0.44333 0.44707 0.45637 0.46630 0.47176 0.47682 0.48337 0.50782 0.51049 0.51701 0.54266 0.55133 0.56122 0.59294 0.60029 0.60717 0.61626 0.63682 0.64688 0.66617 0.67354 0.68651 0.72507 0.74236 0.74959 0.79037 0.81172 0.84659 0.85718 0.87010 0.90360 0.91411 0.92931 0.93848 0.94346 0.95831 0.96340 0.97852 1.00929 1.01459 1.04442 1.05566 1.10401 1.11507 1.11956 1.13504 1.14970 1.15162 1.19943 1.20854 1.22185 1.24935 1.28114 1.31335 1.34460 1.36640 1.46575 1.50563 1.52471 1.65874 22.33553 22.35084 22.52326 22.55191 22.56379 22.57281 22.60450 22.63747 22.68056 22.69189 22.69975 22.78511 31.42733 31.44244 31.55127 41.54704 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 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85919 0.97733 0.83935 1.29732 1.03647 1.04666 0.44794 0.27529 0.33627 1.15989 0.83005 0.89857 0.79721 0.83009 1.10671 0.93014 -0.05627 0.23392 0.25915 1.15915 0.83118 0.83058 0.70636 0.91526 1.03075 1.15411 0.12405 0.23539 0.40484 1.15909 0.83139 0.82060 0.72220 0.95721 1.07643 1.11599 0.21055 0.34653 0.40935 1.17434 0.81406 0.71925 0.62794 0.85382 0.85389 0.90276 0.11148 0.03756 0.12997 1.17434 0.81421 0.72715 0.64703 0.88215 0.82589 0.93153 0.11424 0.09221 0.26018 1.17434 0.81421 0.72357 0.65988 0.88399 0.83752 0.91496 0.18614 0.10757 0.19599 1.17431 0.81424 0.72415 0.64166 0.83788 0.88444 0.92323 0.09784 0.13200 0.21842 1.17437 0.81395 0.76105 0.41524 0.88873 0.86664 0.80892 -0.07636 0.10060 0.22268 1.17438 0.81386 0.75373 0.47164 0.88776 0.84374 0.86340 -0.10599 0.05058 -0.07254 1.17440 0.81400 0.75467 0.56270 0.92921 0.81884 0.85857 0.11646 0.14637 0.19148 1.17437 0.81400 0.75121 0.55516 0.90181 0.84944 0.86476 0.04941 0.17723 0.21068 1.17441 0.81412 0.75420 0.53159 0.90167 0.84144 0.86189 -0.01066 0.20460 0.16247 1.17441 0.81412 0.75361 0.52537 0.91185 0.83254 0.86258 0.11969 0.12102 0.14115 1.17442 0.81416 0.75566 0.53004 0.91969 0.83231 0.84828 0.13437 0.15646 0.07592 1.17451 0.81457 0.79894 0.10345 0.84359 0.83552 0.80649 0.12486 0.08458 0.12405 0.51153 0.24077 0.51786 0.25599 0.51160 0.24524 0.51157 0.23556 0.51784 0.27939 0.51614 0.24788 0.51396 0.27721 0.51080 0.20950 0.51892 0.25793 0.51600 0.25658 0.51662 0.25953 0.49525 0.21236 0.51606 0.25651 0.49435 0.20628 0.48754 0.16893 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 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.248362 0.010537 -0.391671 -0.649334 -0.225085 -0.468927 -0.498168 -0.448160 0.024169 0.319433 -0.366695 -0.348067 -0.235730 -0.256343 -0.241311 0.289429 0.247696 0.226148 0.243164 0.252873 0.202771 0.235978 0.208824 0.279700 0.223148 0.227411 0.223854 0.292393 0.227428 0.299367 0.343529 0.00000 -5.25666039e-01 -2.10820763e+00 1.18831320e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3361 -5.3585 3.0204 6.2946 -72.7146 -98.3093 -95.8844 12.5750 -6.3638 -0.4864 16.2548 -9.3399 -6.9149 12.5750 -6.3638 -0.4864 -103.0022 7.6916 32.9825 22.0125 3.1827 33.2318 12.1358 0.3971 11.8819 -17.9286 -2767.6653 -1879.7301 -431.1525 -41.8580 -148.8713 -83.0700 218.8608 -186.6086 214.1528 -949.2201 -710.1729 -374.7218 55.2354 -122.3262 -20.7382 0 -704.7879173 4.568E-9 1.466E-5 12.0850468,-6.9439513,-5.1410955,9.3491999,-4.7313093,-0.3616273 C01 [X(C12H15N3O1)] -0.525666 -2.1082076 1.1883132 @ -0.000021105 -0.000008390 0.000019939 0.000049428 0.000032160 -0.000012158 -0.000070085 -0.000015423 0.000008842 0.000017899 -0.000023765 0.000025915 0.000019577 -0.000002693 -0.000021290 -0.000017027 -0.000000203 -0.000004717 0.000007938 -0.000000662 -0.000010682 0.000003802 0.000008738 0.000019139 -0.000027089 -0.000020252 0.000024845 0.000003718 0.000014060 -0.000015616 -0.000015023 -0.000007520 0.000009240 0.000006344 -0.000000737 0.000003899 0.000008475 0.000006170 0.000005609 -0.000011402 -0.000006736 0.000005605 -0.000003952 0.000013681 -0.000013295 0.000041136 0.000001263 -0.000020553 -0.000000154 0.000001281 -0.000001076 0.000010084 0.000002634 -0.000004775 0.000006503 0.000001288 -0.000002898 0.000001289 -0.000002699 -0.000000879 -0.000000153 -0.000003730 0.000004256 0.000005450 -0.000001162 -0.000008702 0.000006176 -0.000009385 -0.000012841 -0.000003173 0.000004767 0.000000195 0.000001199 -0.000000564 -0.000001075 -0.000008097 0.000006471 0.000000590 0.000002616 0.000003745 -0.000003232 0.000010790 0.000001020 0.000002855 -0.000002725 0.000004382 0.000001743 -0.000019498 -0.000003265 0.000002022 -0.000002940 0.000005525 -0.000000906 202.14789999999994 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000277887 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29700.inp" -scrdir="/scratch/" chk=000277887-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277887 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000154 0.000039 0.014772 0.004403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.162817e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.5806110315 190 444 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 202.14789999999994 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811405 0.000000 2.371732 1.378990 0.000000 2.333988 3.616692 2.338998 0.000000 5.115107 2.528323 2.881070 4.999600 0.000000 6.512912 3.878170 4.365071 6.450913 1.577106 0.000000 5.199652 3.201279 2.988774 4.631378 1.590216 2.191024 0.000000 6.698581 4.448300 4.484344 6.180609 2.209097 1.563254 1.562230 0.000000 4.131769 1.325646 2.341246 4.679279 1.528744 2.685666 2.681010 3.562505 0.000000 4.978896 2.369714 3.665024 5.972110 2.631551 3.158988 3.932606 4.433648 1.492693 0.000000 4.800053 2.800966 4.168273 6.296730 3.888325 4.409796 4.968106 5.588036 2.525040 1.424888 0.000000 6.324087 3.643281 4.832911 7.149250 3.089651 3.113828 4.552983 4.629304 2.545774 1.421855 2.445339 0.000000 6.018482 4.188068 5.560384 7.654503 5.066240 5.327850 6.225475 6.646109 3.822595 2.462476 1.408342 2.821004 0.000000 7.293068 4.794904 6.077274 8.372042 4.487895 4.323608 5.904998 5.869511 3.840149 2.464182 2.822673 1.412626 2.442738 0.000000 7.171379 5.021289 6.389512 8.601426 5.317502 5.299817 6.630760 6.773893 4.345549 2.853261 2.451522 2.450956 1.416587 1.412989 0.000000 1.255735 2.410300 1.419333 1.398785 4.297726 5.757454 4.234200 5.777701 3.625791 4.773759 4.955366 6.035912 6.293805 7.177392 7.296233 0.000000 5.448577 3.003197 3.156888 5.073076 1.110668 2.214417 2.220487 2.728920 2.176323 3.209263 4.538706 3.424967 5.660747 4.818810 5.784785 4.533855 0.000000 7.352704 4.628692 5.176628 7.272153 2.299593 1.101675 3.132500 2.284303 3.358893 3.563458 4.890120 3.062387 5.621733 4.138343 5.317971 6.592950 2.502572 0.000000 6.581028 3.973142 4.672628 6.838202 2.227604 1.102692 2.760936 2.229927 2.794805 2.896738 3.922435 2.909607 4.719623 3.925462 4.727294 5.994524 3.098035 1.791229 0.000000 4.777481 3.070468 2.890678 4.458309 2.244456 2.762714 1.103944 2.227572 2.794764 3.969311 4.735248 4.820437 6.014481 6.086988 6.603067 3.956777 3.107887 3.833810 2.925747 0.000000 5.165842 3.600442 2.961646 4.107879 2.324403 3.133956 1.106979 2.277139 3.366225 4.758644 5.784113 5.407679 7.097121 6.798958 7.542802 4.042025 2.518245 3.924037 3.835630 1.800080 0.000000 7.251830 5.146409 5.190236 6.784805 3.146735 2.285274 2.281272 1.101590 4.315223 5.068219 6.076564 5.289001 7.072827 6.415549 7.227638 6.393301 3.802033 2.986335 2.518976 2.510639 2.973969 0.000000 7.359460 5.155844 5.050091 6.567855 2.782777 2.227894 2.225700 1.104128 4.282380 5.192034 6.449211 5.225481 7.491318 6.474306 7.509757 6.334873 2.883272 2.513844 3.108573 3.105031 2.499019 1.793582 0.000000 3.937334 2.480649 3.731949 5.649484 4.164859 4.894954 4.991157 5.846478 2.707016 2.169330 1.094230 3.430221 2.183383 3.916677 3.448667 4.269047 4.868655 5.545538 4.433288 4.579397 5.712740 6.287480 6.754939 0.000000 6.770960 3.998213 4.982270 7.255292 2.773962 2.624170 4.269891 4.138377 2.773658 2.186291 3.443142 1.094828 3.915481 2.168141 3.435854 6.293054 2.864295 2.270427 2.751752 4.770163 5.054170 4.899230 4.542276 4.340140 0.000000 6.243828 4.842623 6.172129 8.106326 6.016079 6.318339 7.071814 7.567482 4.694242 3.451536 2.170311 3.916899 1.095905 3.437379 2.181402 6.713819 6.648256 6.672486 5.649626 6.741442 7.925754 7.927965 8.460196 2.513364 5.011361 0.000000 8.314025 5.755058 6.982704 9.279538 5.133108 4.763214 6.564422 6.323720 4.717828 3.452527 3.918568 2.174264 3.438555 1.095954 2.179147 8.136489 5.335643 4.332493 4.441972 6.856969 7.445063 6.864080 6.805208 5.012480 2.487810 4.347001 0.000000 3.265251 2.107074 1.027453 2.490782 2.533288 3.988703 2.326014 3.841705 2.591872 4.063733 4.819304 5.053312 6.209717 6.396542 6.895248 2.122647 2.673843 4.784633 4.487478 2.479233 2.037985 4.597557 4.266235 4.525722 4.990472 6.918002 7.211806 0.000000 8.123677 6.088530 7.461737 9.645519 6.387492 6.273734 7.696162 7.763450 5.441305 3.949040 3.444514 3.444714 2.185170 2.181647 1.095783 8.322362 6.833053 6.211661 5.658596 7.655590 8.623703 8.169515 8.486310 4.356524 4.339619 2.517228 2.514697 7.986956 0.000000 3.259094 3.924732 2.557321 1.018021 4.792759 6.210975 4.304981 5.790951 4.777731 6.177082 6.710779 7.230507 8.092520 8.531175 8.918728 2.143466 4.723401 6.976104 6.740066 4.324370 3.583404 6.439640 6.026158 6.190197 7.182619 8.650736 9.367123 2.292685 9.988697 0.000000 2.539559 4.449476 3.263042 1.016749 5.998631 7.442049 5.601187 7.150827 5.594264 6.818487 7.005638 8.040612 8.325270 9.214971 9.349452 2.063087 6.082526 8.278460 7.786659 5.349439 5.064899 7.705651 7.545343 6.264465 8.202442 8.679068 10.149923 3.501968 10.366522 1.752788 0.000000 C12H15N3O 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 0 202.14789999999994 AuxInfo=1/0/N:15,13,14,8,11,12,6,7,10,5,9,16,4,2,3,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,14.2,16.1/rA:31O1N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6s7;s2s5;s9;s10;s10;s11;s12;s13s14;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s3;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6795182 0.3439951 0.2394654 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= 8001 NPrTT= 40851 LenC2= 7275 LenP2D= 24074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -704.451691267359 -704.290881929367 0.160809337992 -704.675174124644 -0.384292195277 -704.720687825248 -0.045513700604 -704.772982336832 -0.052294511584 -704.786770597486 -0.013788260654 -704.787729994056 -0.000959396569 -704.787844964819 -0.000114970763 -704.787863693266 -0.000018728448 -704.787936730580 -0.000073037314 -704.787934246170 0.000002484411 -704.787937325949 -0.000003079780 -704.787937326656 -0.000000000707 -704.787937363299 -0.000000036642 -704.787937367956 -0.000000004657 -704.787937368011 -0.000000000056 -704.787937368060 -0.000000000049 -704.787937368061 -0.000000000001 -704.787937368 18 7.013132729864e+02 -3.716672905043e+03 1.272991083657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 5.73D+02 1.92D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.55D+02 3.88D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 4.65D-01 7.00D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 2.74D-04 1.85D-03. 61 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 3.17D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 2.81D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 8.95D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.690 -2.577 160.972 -1.978 -18.531 91.579 433.249 10.748 294.586 -9.738 -62.479 163.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.800S 2018-03-26T00:46:27.000+02:00 -18.72592 -14.05623 -14.03128 -14.02148 -10.02830 -9.94291 -9.92725 -9.91626 -9.91365 -9.90625 -9.90593 -9.90246 -9.90213 -9.90139 -9.89916 -9.89427 -0.96585 -0.91521 -0.83404 -0.79141 -0.77296 -0.75387 -0.67890 -0.66803 -0.62835 -0.61072 -0.58639 -0.54674 -0.53885 -0.53090 -0.51233 -0.50704 -0.47756 -0.45804 -0.44886 -0.44372 -0.41136 -0.39516 -0.38971 -0.37956 -0.37008 -0.36590 -0.35650 -0.34875 -0.33318 -0.32729 -0.31334 -0.30656 -0.29981 -0.29439 -0.28715 -0.27944 -0.23824 -0.22699 -0.22238 -0.21854 -0.20813 -0.18611 -0.06643 -0.03087 -0.00473 0.01946 0.02171 0.06000 0.06151 0.07430 0.09384 0.09979 0.10773 0.11049 0.11570 0.13187 0.14237 0.14502 0.15305 0.15570 0.15792 0.16155 0.17117 0.17387 0.18096 0.20000 0.21540 0.21561 0.22249 0.22793 0.23728 0.25305 0.25618 0.26086 0.26822 0.27363 0.27839 0.28554 0.29396 0.29904 0.30505 0.31924 0.32761 0.34440 0.34555 0.35064 0.36009 0.36144 0.37420 0.37871 0.38705 0.39182 0.39965 0.40358 0.41781 0.42073 0.42589 0.43756 0.44331 0.44706 0.45638 0.46630 0.47176 0.47681 0.48336 0.50782 0.51048 0.51700 0.54267 0.55133 0.56122 0.59294 0.60028 0.60716 0.61626 0.63682 0.64688 0.66619 0.67361 0.68651 0.72505 0.74234 0.74960 0.79039 0.81172 0.84658 0.85718 0.87014 0.90360 0.91411 0.92930 0.93848 0.94347 0.95831 0.96340 0.97852 1.00929 1.01458 1.04442 1.05567 1.10400 1.11507 1.11956 1.13505 1.14969 1.15163 1.19944 1.20854 1.22184 1.24934 1.28114 1.31337 1.34460 1.36640 1.46574 1.50564 1.52469 1.65869 22.33553 22.35084 22.52326 22.55191 22.56380 22.57281 22.60450 22.63747 22.68056 22.69190 22.69975 22.78511 31.42733 31.44244 31.55126 41.54703 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 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.248386 0.010608 -0.391706 -0.649354 -0.224935 -0.468948 -0.498176 -0.448261 0.023895 0.319614 -0.366659 -0.348139 -0.235743 -0.256413 -0.241290 0.289496 0.247662 0.226166 0.243165 0.252886 0.202767 0.235990 0.208876 0.279719 0.223133 0.227418 0.223889 0.292418 0.227406 0.299375 0.343527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C C C C C C -0.248386 0.010608 -0.099288 -0.006452 0.022727 0.000383 -0.042524 -0.003395 0.023895 0.319614 -0.086940 -0.125006 -0.008325 -0.032523 -0.013884 0.289496 0.00000 -6.04668958e-01 2.32986778e+00 -5.82363046e-01 2.39690391e+02 -2.57657973e+00 1.60971679e+02 -1.97829499e+00 -1.85314732e+01 9.15792592e+01 -0.0002 0.0002 0.0002 2.7586 5.7337 10.5451 32.8325 40.0434 56.1695 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 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 32.7829 39.9835 56.1607 66.7708 79.7505 115.2399 145.3897 175.3119 221.8937 259.8167 278.0246 283.2116 304.7583 363.4831 406.4115 412.4435 473.0615 487.3517 496.2349 549.1172 557.4541 614.9590 637.8069 645.9156 672.5725 700.2858 709.0197 750.7924 774.3002 784.8964 839.2606 851.7154 872.9306 923.2791 930.4862 948.9290 969.3869 978.4052 984.2084 990.1102 997.7837 1024.2757 1030.8914 1049.3319 1070.1413 1081.5926 1097.5004 1134.0892 1171.8174 1178.6046 1190.2350 1204.4916 1217.5903 1233.8501 1248.6902 1252.1541 1286.3555 1291.8570 1304.7775 1318.7567 1379.1898 1433.2563 1450.7404 1462.2531 1474.5383 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