Gaussian 09 GINC-KIMIK2062 CBGUSER 000051098 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2147999999998 0 1 AuxInfo=1/0/N:18,23,14,15,20,21,10,11,16,17,7,22,8,12,13,9,19,6,4,2,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.2,23.1/rA:38O1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s1s2s7;s8;s8;;s4s12;s10;s11;s12;s12;s14s15;s3s4s5;s16;s17;s6s13;s20s21;s7;s7;s10;s11;s2;s14;s15;s16;s17;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20850.inp" -scrdir="/scratch/" chk=000051098.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051098 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 16 14 14 14 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 23 9 3 9 28 19 34 13 19 6 19 22 8 9 24 25 10 11 14 26 15 27 13 16 17 22 18 29 18 30 20 31 21 32 33 23 35 23 36 37 38 1.2299 1.3595 1.3804 1.014 1.4109 1.011 1.3388 1.3415 1.3492 1.3476 1.3454 1.5054 1.5141 1.0969 1.0972 1.388 1.388 1.3949 1.0865 1.3949 1.0864 1.4469 1.395 1.395 1.3679 1.3947 1.086 1.3949 1.0861 1.3948 1.0867 1.3948 1.0871 1.086 1.3947 1.0862 1.395 1.0859 1.0822 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 3 3 9 2 2 19 13 6 5 8 8 8 9 9 24 7 7 10 1 1 2 8 8 14 8 8 15 13 13 16 4 4 12 10 10 18 11 11 18 12 12 20 12 12 21 14 14 15 3 3 4 16 16 23 17 17 23 6 6 13 20 20 21 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 28 28 19 34 34 19 19 22 9 24 25 24 25 25 10 11 11 2 7 7 14 26 26 15 27 27 16 17 17 12 22 22 18 29 29 18 30 30 20 31 31 21 32 32 15 33 33 4 5 5 23 35 35 23 36 36 13 37 37 21 38 38 118.0991 116.4898 125.4111 119.0459 118.7744 119.9254 114.4081 117.8042 118.7798 111.454 109.8705 110.5637 111.2143 107.8407 105.7293 119.4977 119.5105 120.9917 125.5498 121.7708 112.6667 119.5061 121.0518 119.4419 119.495 121.0915 119.4134 119.9951 120.0165 119.9883 115.7754 122.3336 121.891 120.0014 120.0013 119.9972 120.0067 119.9981 119.9952 120.0101 122.344 117.6304 120.0026 121.729 118.2609 119.999 119.9933 120.0077 117.0425 116.8845 126.073 119.9969 120.0393 119.9631 119.9977 120.0869 119.9143 120.6014 114.6498 124.7343 120.0044 120.0023 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 9 9 28 28 3 3 28 28 2 2 34 34 19 19 13 13 19 6 6 5 5 9 9 24 24 25 25 8 8 24 24 25 25 7 7 11 11 7 7 10 10 8 8 26 26 8 8 27 27 16 16 17 17 13 13 17 17 13 13 16 16 4 4 12 12 10 10 29 29 11 11 30 30 12 12 31 31 12 12 32 32 16 16 35 35 17 17 36 36 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 3 3 3 3 9 9 9 9 19 19 19 19 13 13 19 19 6 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 19 34 19 34 1 7 1 7 4 5 4 5 12 22 3 5 22 3 4 13 37 10 11 10 11 10 11 1 2 1 2 1 2 14 26 14 26 15 27 15 27 18 29 18 29 18 30 18 30 4 22 4 22 20 31 20 31 21 32 21 32 6 37 6 37 15 33 15 33 14 33 14 33 23 35 23 35 23 36 23 36 21 38 21 38 20 38 20 38 102.9974 -94.059 -77.1067 85.837 -0.0006 -178.7227 -179.8863 1.3917 -13.2255 166.8263 -175.9693 4.0824 179.9032 0.0016 -179.9416 0.0013 -0.0038 179.9428 -0.0002 0.0067 -178.6752 -89.9817 90.0004 33.7591 -146.2588 150.0838 -29.9342 -60.0003 118.7767 177.0237 -4.1993 61.5296 -119.6934 179.9929 0.1523 0.0111 -179.8295 -179.9867 -0.0792 -0.0049 179.9026 -0.0119 179.8984 179.8312 -0.2584 -0.0004 179.9685 -179.9095 0.0594 150.093 -30.0048 -29.9278 149.9744 179.9887 -1.4794 0.0095 178.5413 -179.9841 -0.9955 -0.0049 178.9837 -0.0057 178.5365 -179.9014 -1.3592 0.0067 -179.989 -179.9036 0.1006 -0.0005 179.9952 -179.9694 0.0263 -0.0157 179.6864 -178.6157 1.0864 0.0065 179.6205 -179.0169 0.5971 0.0173 -179.9831 -179.685 0.3146 -0.0127 179.9877 -179.6273 0.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12385 LenP2D= 39313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.38D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00390 0.00711 0.00887 0.01437 0.01641 0.01760 0.01924 0.02027 0.02124 0.02148 0.02152 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02169 0.02175 0.02192 0.02205 0.02214 0.02249 0.02373 0.02412 0.02483 0.02711 0.03405 0.04091 0.04667 0.05876 0.06550 0.09831 0.13460 0.14860 0.15465 0.15894 0.15965 0.15982 0.15998 0.16000 0.16000 0.16002 0.16004 0.16005 0.16021 0.16053 0.21837 0.21970 0.22002 0.22003 0.22028 0.22209 0.23351 0.23446 0.23603 0.23695 0.24414 0.24709 0.25005 0.25027 0.25085 0.25352 0.25935 0.30814 0.32047 0.33989 0.34080 0.35110 0.35169 0.35221 0.35235 0.35262 0.35265 0.35272 0.35279 0.35282 0.35412 0.35766 0.38871 0.41300 0.42196 0.42340 0.42669 0.43038 0.45239 0.45320 0.45953 0.46343 0.46445 0.46482 0.46547 0.46766 0.46860 0.47224 0.47662 0.49333 0.50451 0.51352 0.52961 0.54661 0.56498 0.57755 0.80060 0.89120 RFO step: Lambda=-5.08950106D-08. 1 2 0.00120295 0.00000084 0.00000048 0.00000011 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 R35 R36 R37 R38 R39 R40 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 A56 A57 A58 A59 A60 A61 A62 A63 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 D83 D84 D85 D86 D87 D88 D89 2.37949 2.63308 2.65095 1.93251 2.62586 1.93253 2.58944 2.57368 2.58259 2.62931 2.58874 2.89129 2.90172 2.08876 2.08924 2.67804 2.68216 2.67342 2.07376 2.66820 2.07077 2.80140 2.68875 2.68769 2.69748 2.67094 2.07107 2.67461 2.07051 2.66446 2.06983 2.66245 2.06756 2.07113 2.67412 2.06993 2.67456 2.06942 2.06222 2.07071 2.11570 2.02994 2.09711 2.12176 2.06346 2.03723 2.02183 2.03256 2.07817 1.95816 1.92107 1.91782 1.93742 1.85198 1.87434 2.10216 2.10373 2.07720 2.13599 2.16011 1.98703 2.10589 2.08947 2.08777 2.10025 2.08126 2.10160 2.12161 2.08411 2.07747 2.05426 2.07417 2.15475 2.09493 2.09019 2.09805 2.10113 2.08819 2.09387 2.10168 2.10264 2.07861 2.10135 2.07219 2.10961 2.08693 2.09880 2.09743 2.07770 1.98530 2.21918 2.09729 2.09034 2.09555 2.09863 2.08377 2.10078 2.13926 1.99779 2.14609 2.08993 2.09503 2.09823 1.33993 -1.42229 -1.50031 2.02067 0.14092 -3.01205 2.96971 -0.18326 0.22628 -2.95998 2.99389 -0.19237 3.13952 0.00199 3.13000 0.03970 0.00904 -3.13872 -0.04612 0.02929 -3.10159 -2.17674 0.98008 -0.01007 -3.13644 2.05061 -1.07576 -1.32643 1.82672 2.79921 -0.33082 0.76816 -2.36187 -3.11762 0.01287 0.00898 3.13946 3.12006 -0.03451 -0.00652 3.12210 -0.00405 3.13109 -3.13455 0.00060 -0.00085 3.14073 -3.12932 0.01226 2.87223 -0.27362 -0.26984 2.86749 3.13899 -0.02651 -0.00213 3.11556 -3.13459 -0.00295 0.00654 3.13818 -0.03559 3.09437 3.11031 -0.04291 -0.00341 3.13091 -3.13853 -0.00421 0.00585 -3.12847 -3.13573 0.01313 -0.00296 3.13327 -3.12097 0.01526 -0.00587 3.12994 -3.13730 -0.00148 0.00368 -3.13846 -3.13253 0.00851 0.00073 -3.14032 -3.13503 0.00711 -0.00002 0.00003 0.00000 0.00000 -0.00011 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 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 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 2.37942 2.63318 2.65108 1.93254 2.62566 1.93244 2.58949 2.57367 2.58256 2.62930 2.58884 2.89129 2.90175 2.08876 2.08924 2.67805 2.68215 2.67339 2.07376 2.66822 2.07079 2.80138 2.68874 2.68765 2.69748 2.67095 2.07107 2.67460 2.07051 2.66447 2.06983 2.66246 2.06756 2.07113 2.67412 2.06993 2.67455 2.06942 2.06222 2.07071 2.11554 2.02977 2.09700 2.12194 2.06352 2.03760 2.02180 2.03261 2.07814 1.95825 1.92111 1.91777 1.93735 1.85197 1.87433 2.10215 2.10373 2.07720 2.13604 2.16018 1.98691 2.10588 2.08946 2.08779 2.10027 2.08129 2.10155 2.12154 2.08414 2.07750 2.05428 2.07420 2.15469 2.09495 2.09019 2.09803 2.10111 2.08818 2.09390 2.10167 2.10263 2.07864 2.10133 2.07225 2.10956 2.08693 2.09877 2.09746 2.07770 1.98531 2.21920 2.09728 2.09032 2.09557 2.09863 2.08377 2.10077 2.13924 1.99780 2.14609 2.08994 2.09504 2.09821 1.34137 -1.42271 -1.49731 2.02179 0.14129 -3.01193 2.96846 -0.18476 0.22482 -2.96091 2.99421 -0.19152 3.13940 0.00197 3.13023 0.03932 0.00885 -3.13881 -0.04563 0.02912 -3.10166 -2.17689 0.98005 -0.01023 -3.13648 2.05045 -1.07580 -1.32678 1.82662 2.79880 -0.33098 0.76779 -2.36199 -3.11751 0.01297 0.00897 3.13944 3.11998 -0.03449 -0.00649 3.12223 -0.00407 3.13112 -3.13456 0.00063 -0.00088 3.14075 -3.12945 0.01218 2.87148 -0.27448 -0.27064 2.86659 3.13893 -0.02653 -0.00214 3.11559 -3.13449 -0.00288 0.00659 3.13820 -0.03531 3.09455 3.11069 -0.04263 -0.00339 3.13090 -3.13855 -0.00426 0.00585 -3.12844 -3.13577 0.01312 -0.00299 3.13327 -3.12104 0.01521 -0.00593 3.12988 -3.13732 -0.00152 0.00371 -3.13843 -3.13253 0.00852 0.00074 -3.14031 -3.13501 0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000012 0.006510 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099348e-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 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 23 9 3 9 28 19 34 13 19 6 19 22 8 9 24 25 10 11 14 26 15 27 13 16 17 22 18 29 18 30 20 31 21 32 33 23 35 23 36 37 38 1.2592 1.3934 1.4028 1.0226 1.3895 1.0227 1.3703 1.3619 1.3666 1.3914 1.3699 1.53 1.5355 1.1053 1.1056 1.4172 1.4193 1.4147 1.0974 1.412 1.0958 1.4824 1.4228 1.4223 1.4274 1.4134 1.096 1.4153 1.0957 1.41 1.0953 1.4089 1.0941 1.096 1.4151 1.0954 1.4153 1.0951 1.0913 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A56 A57 A58 A59 A60 A61 A62 A63 3 3 9 2 2 19 13 6 5 8 8 8 9 9 24 7 7 10 1 1 2 8 8 14 8 8 15 13 13 16 4 4 12 10 10 18 11 11 18 12 12 20 12 12 21 14 14 15 3 3 4 16 16 23 17 17 23 6 6 13 20 20 21 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 28 28 19 34 34 19 19 22 9 24 25 24 25 25 10 11 11 2 7 7 14 26 26 15 27 27 16 17 17 12 22 22 18 29 29 18 30 30 20 31 31 21 32 32 15 33 33 4 5 5 23 35 35 23 36 36 13 37 37 21 38 38 121.2204 116.3069 120.1555 121.5682 118.2278 116.7246 115.8423 116.4574 119.0705 112.1942 110.0692 109.8831 111.0061 106.1107 107.3916 120.4449 120.5348 119.0147 122.3833 123.7651 113.8482 120.6589 119.718 119.6201 120.3357 119.2473 120.4128 121.5591 119.4105 119.0304 117.7006 118.8411 123.4579 120.0306 119.7588 120.2095 120.3857 119.6444 119.9699 120.4176 120.4726 119.0959 120.3983 118.7276 120.8716 119.5722 120.2525 120.174 119.0435 113.7496 127.1495 120.1657 119.7675 120.0661 120.2425 119.3912 120.3656 122.5704 114.4648 122.9618 119.7444 120.0361 120.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 9 9 28 28 3 3 28 28 2 2 34 34 19 19 13 13 19 6 6 5 5 9 9 24 24 25 25 8 8 24 24 25 25 7 7 11 11 7 7 10 10 8 8 26 26 8 8 27 27 16 16 17 17 13 13 17 17 13 13 16 16 4 4 12 12 10 10 29 29 11 11 30 30 12 12 31 31 12 12 32 32 16 16 35 35 17 17 36 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 3 3 3 3 9 9 9 9 19 19 19 19 13 13 19 19 6 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 19 34 19 34 1 7 1 7 4 5 4 5 12 22 3 5 22 3 4 13 37 10 11 10 11 10 11 1 2 1 2 1 2 14 26 14 26 15 27 15 27 18 29 18 29 18 30 18 30 4 22 4 22 20 31 20 31 21 32 21 32 6 37 6 37 15 33 15 33 14 33 14 33 23 35 23 35 23 36 23 36 21 38 21 38 20 38 20 76.7721 -81.491 -85.9612 115.7757 8.0742 -172.578 170.152 -10.5002 12.9648 -169.5942 171.5371 -11.0219 179.881 0.1138 179.3357 2.2746 0.5181 -179.8354 -2.6424 1.6781 -177.7079 -124.7179 56.1546 -0.5771 -179.7046 117.4912 -61.6362 -75.999 104.6634 160.3829 -18.9547 44.0122 -135.3253 -178.6262 0.7373 0.5144 179.8779 178.7663 -1.9771 -0.3735 178.8831 -0.2322 179.3984 -179.5963 0.0343 -0.0488 179.9504 -179.2966 0.7026 164.5669 -15.6775 -15.4606 164.2949 179.8508 -1.5191 -0.1218 178.5083 -179.5987 -0.169 0.3745 179.8042 -2.0393 177.2946 178.2077 -2.4584 -0.1954 179.3879 -179.8243 -0.241 0.3353 -179.2483 -179.6639 0.7525 -0.1696 179.5231 -178.8184 0.8743 -0.3365 179.3326 -179.7539 -0.0847 0.211 -179.8205 -179.4809 0.4877 0.0416 -179.9268 -179.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 290.2147999999998 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4.374609 7.376548 7.043447 6.898704 6.008884 7.736126 2.062697 8.134173 7.394898 4.558114 8.354351 4.498008 4.861247 6.253405 5.519374 2.792988 8.157035 7.614810 7.024550 5.349686 8.731378 0.000000 8.859200 8.482903 8.216073 5.860019 7.323430 6.438397 9.187627 8.301888 8.726259 8.124098 7.984859 3.448764 4.706087 7.636060 7.484549 2.172877 3.922348 7.303179 7.005467 1.095360 3.441832 5.091843 2.180686 9.537458 10.129021 8.615920 8.365871 8.453719 7.785773 7.509684 2.486465 5.016350 7.198692 9.059977 0.000000 6.629031 6.380519 6.854204 4.875705 7.255633 7.116636 6.006060 4.738182 6.213900 4.210752 4.548695 3.444380 4.674704 3.392834 3.800797 3.920846 2.167635 3.142845 6.215340 3.443563 1.095090 5.954211 2.183879 6.322406 6.867566 4.828408 5.336375 6.190774 3.508734 4.178447 5.015946 2.507793 3.070385 7.850014 4.351544 0.000000 6.308835 6.035065 5.127795 3.415965 3.311203 2.075028 7.637000 7.469389 6.496389 7.956631 7.237445 2.856965 2.218911 8.222971 7.524485 2.798058 4.236209 8.020128 3.741788 4.139081 5.216843 1.091280 5.183062 8.084629 8.465106 8.385048 7.111066 6.402360 8.826134 7.630660 2.167702 4.734593 8.490457 5.610859 4.594711 6.243532 0.000000 8.587510 8.298178 8.448746 6.163776 8.221460 7.675614 8.349202 7.171391 8.306455 6.711951 6.857139 3.937203 5.419447 5.885923 6.048533 3.440741 3.441847 5.514942 7.498816 2.180704 2.182880 6.331930 1.095770 8.670089 9.242366 7.256540 7.483387 8.144354 5.852288 6.130352 4.336107 4.353347 5.173013 9.409973 2.512353 2.520425 6.195479 0.000000 0.2835296 0.2444726 0.1431820 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= 258 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12503 LenP2D= 39699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1004.04089320293 -1003.49891844373 0.541974759207 -1004.10273186984 -0.603813426117 -1004.38704333600 -0.284311466158 -1004.38319578249 0.003847553508 -1004.39482809395 -0.011632311456 -1004.40028763020 -0.005459536254 -1004.40052921727 -0.000241587070 -1004.40058036192 -0.000051144647 -1004.40058807836 -0.000007716439 -1004.40059239645 -0.000004318089 -1004.40073413561 -0.000141739166 -1004.40073936315 -0.000005227532 -1004.40073761645 0.000001746695 -1004.40073975099 -0.000002134538 -1004.40073977815 -0.000000027165 -1004.40073977964 -0.000000001490 -1004.40073977980 -0.000000000156 -1004.40073977980 0.000000000002 -1004.40073977984 -0.000000000037 -1004.40073978 20 1.001151486713e+03 -5.907267785864e+03 2.117763137636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.82285114e-01 -1.33336423e+00 1.65862367e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 7 7 7 6 6 6 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 -0.004219114 0.011564499 -0.037440571 0.004616661 0.009550665 -0.002189630 -0.041069438 -0.005335405 -0.003695944 0.018509794 -0.000028849 0.005722116 -0.011561623 0.030515448 -0.003376428 -0.017083527 0.018940900 -0.005893563 0.006366342 0.002295262 0.011503607 -0.001239374 0.023673361 0.010052197 0.014942471 -0.016427375 0.030578593 -0.008505288 -0.010188877 0.006333565 0.010893214 0.000292345 -0.011132420 -0.003548339 0.000831773 -0.000973659 0.022130239 -0.032672314 0.007596252 -0.006786283 -0.009315641 0.004048049 0.008020553 -0.001466086 -0.008996597 -0.014153779 -0.008764283 0.003284481 0.017350181 -0.004988166 -0.003610489 0.002621381 -0.012313867 -0.004827371 0.037338486 0.016050973 0.005305579 -0.009171643 -0.005076268 0.002977556 0.008198251 -0.002984934 -0.001698902 -0.032620783 0.012761072 -0.009717485 0.000962754 -0.013782489 0.000944039 -0.002755092 -0.000274341 0.006266325 0.004114153 0.003155353 -0.002892227 -0.004323274 0.002481031 0.004768330 0.001271802 0.005979844 -0.001029620 0.006669466 -0.007272999 0.006859206 -0.003194469 -0.005664424 0.003047279 0.004531944 -0.000997192 -0.004719756 -0.003743325 0.005916921 0.000750420 0.001251401 0.007273969 0.000063877 0.001503342 -0.006336592 -0.002273917 -0.004707876 0.009267451 -0.004623761 -0.005091314 -0.003260202 0.001836612 0.005826567 -0.002097195 -0.001794742 -0.003690901 -0.004502403 -0.001409345 0.000346438 -0.006800964 0.000358345 0.041069438 0.011563340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.42754614519 -1004.42756348580 -0.000017340616 -1004.42756295518 0.000000530621 -1004.42756363236 -0.000000677182 -1004.42756365862 -0.000000026258 -1004.42756366448 -0.000000005860 -1004.42756366470 -0.000000000215 -1004.42756366472 -0.000000000020 -1004.42756366474 -0.000000000018 -1004.42756366 9 9.995737447091e+02 -5.900679167275e+03 2.115441164450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751441 -14.074558 -14.070075 -14.050988 -14.038031 -14.024066 -10.019777 -10.017133 -9.980252 -9.946742 -9.933047 -9.930262 -9.927720 -9.923905 -9.922035 -9.920501 -9.916831 -9.916249 -9.915918 -9.914583 -9.914177 -9.913052 -9.908497 -0.986265 -0.963326 -0.927591 -0.868611 -0.810676 -0.789319 -0.786392 -0.746472 -0.716731 -0.703271 -0.688210 -0.681699 -0.654025 -0.634652 -0.617185 -0.572148 -0.559736 -0.555651 -0.554596 -0.538518 -0.521922 -0.513551 -0.483063 -0.474294 -0.468884 -0.447982 -0.439742 -0.426868 -0.419163 -0.415989 -0.411319 -0.405058 -0.393632 -0.386966 -0.384850 -0.380509 -0.376641 -0.354876 -0.349180 -0.344621 -0.327813 -0.322950 -0.321137 -0.313855 -0.309293 -0.306955 -0.306215 -0.277792 -0.265809 -0.247894 -0.241000 -0.237421 -0.234221 -0.232509 -0.223345 -0.213038 -0.188843 -0.112652 -0.073896 -0.053296 -0.048474 -0.046172 -0.035063 -0.027951 0.035981 0.048097 0.065860 0.080177 0.085718 0.086793 0.097477 0.100760 0.107726 0.111800 0.115198 0.122849 0.124939 0.128605 0.130042 0.139088 0.148393 0.155148 0.157789 0.158448 0.163785 0.172219 0.177476 0.191488 0.199600 0.203377 0.208924 0.214021 0.222595 0.227248 0.242055 0.248438 0.256074 0.261384 0.263977 0.269936 0.278216 0.280681 0.282945 0.289230 0.295325 0.307971 0.310876 0.318363 0.319482 0.324699 0.327523 0.337292 0.338659 0.345801 0.351197 0.355753 0.357562 0.360871 0.366236 0.371942 0.374408 0.379780 0.380246 0.385914 0.389980 0.395538 0.403590 0.406911 0.415169 0.418686 0.422179 0.429101 0.434627 0.439879 0.446437 0.458823 0.467684 0.471858 0.477531 0.483021 0.486044 0.493299 0.496632 0.508526 0.509425 0.521912 0.531741 0.542134 0.552138 0.564790 0.576223 0.578554 0.589217 0.604060 0.607290 0.611911 0.619060 0.622331 0.628664 0.644817 0.652563 0.664833 0.675848 0.681425 0.693484 0.710580 0.729769 0.731425 0.742441 0.748892 0.775472 0.797322 0.803080 0.817310 0.833817 0.854018 0.868796 0.881602 0.896312 0.903825 0.916102 0.930488 0.933211 0.949683 0.957819 0.960780 0.978587 0.992868 1.005541 1.022903 1.034193 1.072556 1.089125 1.105844 1.120221 1.127973 1.142049 1.167778 1.177443 1.185168 1.228176 1.263613 1.276621 1.305665 1.318362 1.334114 1.372079 1.418635 1.431510 1.444111 1.481467 1.507778 1.527580 1.688043 22.270115 22.284866 22.424490 22.451943 22.479735 22.535776 22.548195 22.555262 22.578610 22.620456 22.621338 22.654273 22.670739 22.679318 22.695120 22.767599 22.774645 31.397143 31.439672 31.480600 31.521440 31.545697 41.541855 29.117298 22.046915 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85917 0.97568 0.85430 1.26799 1.06308 1.04568 0.43230 0.37471 0.22654 1.15919 0.83116 0.82822 0.70875 0.91246 1.16866 1.00502 0.16272 0.39296 0.18605 1.15909 0.83124 0.82015 0.72296 0.91032 0.98946 1.20790 0.12561 0.15800 0.39535 1.15971 0.83030 0.88444 0.74946 1.06070 0.95455 0.92290 0.26722 -0.02964 0.28397 1.16003 0.82997 0.91163 0.80152 0.85699 1.11412 0.86233 0.05853 0.28470 0.22277 1.16012 0.82990 0.92089 0.80772 1.00405 0.96935 0.83302 0.20370 0.06888 0.24233 1.17420 0.81413 0.72101 0.73175 0.89160 0.88440 0.92762 0.17630 0.12132 0.23032 1.17442 0.81402 0.75694 0.38754 0.77175 0.87876 0.92217 0.21634 -0.14775 -0.24856 1.17461 0.81404 0.79630 0.25235 0.85750 0.75626 0.84434 0.07428 0.15000 0.01756 1.17440 0.81406 0.75204 0.55243 0.76678 0.91556 0.92712 0.25665 0.07701 0.19267 1.17439 0.81404 0.75277 0.56586 0.75245 0.93436 0.92592 0.22733 0.09707 0.11799 1.17435 0.81383 0.75423 0.46307 0.92202 0.89266 0.79320 -0.24226 -0.11421 0.20855 1.17444 0.81389 0.77527 0.39243 0.85351 0.93206 0.77064 0.06839 -0.11360 0.15985 1.17442 0.81416 0.75565 0.51953 0.75513 0.92212 0.92601 0.24731 0.06726 0.04406 1.17442 0.81414 0.75654 0.52194 0.74861 0.91508 0.93817 0.24218 -0.02667 0.13500 1.17439 0.81400 0.75271 0.56204 0.92757 0.92455 0.75731 0.14593 0.06194 0.24018 1.17440 0.81392 0.75646 0.57082 0.93224 0.93684 0.73528 0.14452 0.07028 0.21364 1.17442 0.81417 0.75488 0.53403 0.75761 0.93588 0.90988 0.24995 0.13724 -0.01744 1.17442 0.81423 0.79263 0.24255 0.86088 0.87908 0.79796 0.04993 0.19238 0.16425 1.17441 0.81414 0.75511 0.52590 0.92392 0.92179 0.76100 0.08590 0.03566 0.23656 1.17441 0.81408 0.75564 0.53389 0.93134 0.91983 0.75511 0.09565 -0.00239 0.23920 1.17433 0.81410 0.76361 0.49107 0.91536 0.86546 0.83261 0.21082 0.09446 0.22461 1.17444 0.81413 0.75810 0.53469 0.90541 0.94290 0.74627 -0.01675 0.14922 0.23066 0.51308 0.27662 0.50479 0.23549 0.51656 0.25606 0.51096 0.21724 0.49181 0.18066 0.51594 0.25471 0.51549 0.25363 0.51673 0.25591 0.50950 0.20231 0.51571 0.25289 0.48398 0.16785 0.51554 0.25313 0.51502 0.24835 0.51402 0.23650 0.51545 0.25230 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 34 35 36 37 38 O N N N N N C C C 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 -0.231960 -0.355181 -0.320073 -0.083621 -0.102587 -0.039954 -0.672655 0.474378 0.262749 -0.428723 -0.362177 0.334557 0.173117 -0.225653 -0.219413 -0.360616 -0.348400 -0.250618 0.031696 -0.234379 -0.216754 -0.386422 -0.239082 0.210295 0.259717 0.227377 0.271800 0.327522 0.229355 0.230888 0.227363 0.288185 0.231395 0.348171 0.231330 0.236630 0.249487 0.232255 0.00000 8.37265328e-01 -1.72071133e+00 1.36654549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1281 -4.3736 3.4734 5.9768 -133.8914 -128.4008 -129.5465 14.9708 6.3727 13.1225 -3.2784 2.2121 1.0664 14.9708 6.3727 13.1225 -28.1574 -82.2988 1.2245 38.2956 -64.0761 2.6788 21.2906 3.6168 31.4784 -2.9922 -5308.4348 -3994.8044 -566.2575 372.3339 -188.7474 176.8020 29.0818 -216.0440 -63.0834 -1659.5756 -943.2496 -857.8739 58.3710 -62.6216 -27.9765 0 -1004.4275637 6.032E-9 2.48E-5 -2.4374396,1.644617,0.7928226,11.1304266,4.7379394,9.7562262 C01 [X(C17H15N5O1)] 0.8372653 -1.7207113 1.3665455 @ 0.000011006 0.000002051 0.000024718 0.000071793 0.000012186 0.000038964 -0.000116181 -0.000012526 -0.000096763 0.000031172 0.000004927 0.000014377 0.000024046 -0.000026748 -0.000009071 -0.000008566 0.000082328 -0.000001439 0.000028024 -0.000000266 0.000016084 -0.000007883 -0.000006229 0.000022161 -0.000035937 0.000003607 -0.000048523 0.000000113 -0.000008493 -0.000004668 0.000000208 -0.000005130 -0.000004005 0.000022290 -0.000015048 -0.000003010 -0.000026402 0.000002485 -0.000011690 0.000003223 0.000001494 -0.000001243 -0.000000546 0.000000247 -0.000007409 -0.000015897 0.000006629 0.000007549 -0.000008304 0.000023764 -0.000012997 -0.000001903 0.000001784 0.000001357 0.000033651 0.000068142 0.000080624 0.000003666 -0.000004568 -0.000002377 -0.000005793 -0.000011111 -0.000002686 0.000013285 -0.000074703 -0.000003936 0.000000423 0.000005898 -0.000002422 -0.000005257 0.000006381 0.000000376 -0.000002790 -0.000009565 -0.000004161 -0.000000067 -0.000000170 0.000001352 0.000001490 0.000002345 -0.000002494 -0.000023029 -0.000022257 -0.000003827 -0.000006201 -0.000004017 -0.000000189 -0.000000622 0.000000635 0.000000543 0.000002442 0.000008214 -0.000003537 0.000001197 -0.000003778 0.000004013 0.000001155 -0.000003301 0.000001715 0.000019884 -0.000036180 0.000019427 -0.000003717 0.000004668 -0.000002734 0.000002029 0.000000854 -0.000001392 -0.000002011 0.000004925 -0.000000327 0.000000009 0.000000524 -0.000002364 290.2147999999998 AuxInfo=1/0/N:18,23,14,15,20,21,10,11,16,17,7,22,8,12,13,9,19,6,4,2,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.2,23.1/rA:38O1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s1s2s7;s8;s8;;s4s12;s10;s11;s12;s12;s14s15;s3s4s5;s16;s17;s6s13;s20s21;s7;s7;s10;s11;s2;s14;s15;s16;s17;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051098 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2147999999998 0 1 AuxInfo=1/0/N:18,23,14,15,20,21,10,11,16,17,7,22,8,12,13,9,19,6,4,2,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.2,23.1/rA:38O1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s1s2s7;s8;s8;;s4s12;s10;s11;s12;s12;s14s15;s3s4s5;s16;s17;s6s13;s20s21;s7;s7;s10;s11;s2;s14;s15;s16;s17;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000051098-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 000051098 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 16 14 14 14 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000187 0.000045 0.124637 0.028077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.458308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.2366721163 260 612 260 80 80 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 38 38 38 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 0 0 0 0 0 290.2147999999998 AuxInfo=1/0/N:18,23,14,15,20,21,10,11,16,17,7,22,8,12,13,9,19,6,4,2,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.2,23.1/rA:38O1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s1s2s7;s8;s8;;s4s12;s10;s11;s12;s12;s14s15;s3s4s5;s16;s17;s6s13;s20s21;s7;s7;s10;s11;s2;s14;s15;s16;s17;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333564 0.000000 2.806850 1.393366 0.000000 3.629962 2.793105 2.371324 0.000000 4.245673 3.631018 2.328955 2.465659 0.000000 5.185290 4.762776 3.574902 2.826591 1.366650 0.000000 2.468315 2.463249 3.775057 4.367537 5.796184 6.753220 0.000000 3.209334 3.429182 4.608547 4.393549 6.290908 7.000653 1.530007 0.000000 1.259172 1.402823 2.436327 3.354155 4.373291 5.394894 1.535525 2.544344 0.000000 4.520505 4.193243 5.390753 4.903208 7.054822 7.685457 2.558635 1.417159 3.673014 0.000000 3.223242 4.194775 5.132353 4.600265 6.436535 6.972293 2.561650 1.419338 3.097624 2.444193 0.000000 5.525103 5.068799 4.813274 2.442090 4.284882 3.822333 6.006393 5.420732 5.352247 5.567032 5.281930 0.000000 4.696428 4.157938 3.595797 1.370275 2.802613 2.453491 5.580753 5.368628 4.609781 5.782350 5.333239 1.482434 0.000000 5.534177 5.402220 6.475736 5.542388 7.864003 8.295692 3.862741 2.460572 4.856238 1.414711 2.827107 5.596897 6.149571 0.000000 4.531366 5.398259 6.257036 5.270700 7.309214 7.634599 3.860027 2.456107 4.431730 2.819922 1.411951 5.308491 5.724034 2.444467 0.000000 6.879420 6.447887 6.078695 3.739052 5.178877 4.393043 7.417796 6.758954 6.765743 6.807821 6.534019 1.422825 2.535726 6.655744 6.371155 0.000000 5.286865 4.898147 5.041562 2.837183 5.129509 4.952868 5.274923 4.419943 4.967757 4.376133 4.300769 1.422263 2.508221 4.234532 4.151589 2.451794 0.000000 5.542592 5.917888 6.859018 5.712946 7.983610 8.276058 4.374544 2.844718 5.167671 2.449595 2.453252 5.473013 6.126001 1.413402 1.415341 6.438407 4.123087 0.000000 3.343516 2.428889 1.389545 1.361932 1.391369 2.344783 4.528042 4.971668 3.209612 5.680022 5.246228 3.671708 2.315052 6.529529 6.150476 4.839823 4.191948 6.743784 0.000000 7.827015 7.448708 7.257518 4.889960 6.551263 5.799926 8.094000 7.212864 7.660093 7.058540 6.927951 2.458429 3.824773 6.628106 6.485304 1.409973 2.827016 6.330108 6.098781 0.000000 6.471889 6.157962 6.414626 4.240558 6.511192 6.232632 6.192143 5.089618 6.131461 4.761048 4.879529 2.456781 3.805344 4.195550 4.325661 2.825800 1.408909 3.954660 5.598388 2.448033 0.000000 5.352742 4.956446 4.040195 2.408802 2.358746 1.369901 6.652187 6.601902 5.475227 7.137816 6.484776 2.562912 1.427446 7.545257 6.925647 3.031938 3.821281 7.449309 2.652626 4.435405 5.005907 0.000000 7.655114 7.329728 7.405681 5.095297 7.125779 6.593431 7.564834 6.494044 7.392404 6.165560 6.211377 2.841433 4.323692 5.531539 5.579362 2.448610 2.448833 5.212241 6.420128 1.415082 1.415314 5.258514 0.000000 3.334758 2.539945 3.933055 4.693278 6.118874 7.139990 1.105327 2.173323 2.190070 2.633821 3.468414 6.389385 5.968159 4.046406 4.629081 7.788293 5.651277 4.864631 4.822816 8.449611 6.535865 7.068905 7.904837 0.000000 2.662178 3.243189 4.477732 5.299941 6.495708 7.498677 1.105576 2.171132 2.126571 3.260709 2.875692 6.960097 6.496155 4.474535 4.198296 8.366280 6.230496 4.853383 5.325698 9.037778 7.108664 7.486876 8.485738 1.781734 0.000000 4.975182 4.176696 5.432522 5.191714 7.263000 7.986044 2.760840 2.180480 3.930171 1.097387 3.440221 6.036748 6.170016 2.177221 3.917290 7.276433 4.922575 3.441127 5.871915 7.562355 5.341126 7.516796 6.709562 2.371042 3.497655 0.000000 2.605748 4.160111 4.946039 4.649514 6.134650 6.699163 2.756178 2.176030 2.900596 3.435121 1.095807 5.542701 5.380467 3.922838 2.181946 6.796831 4.785770 3.447816 5.080685 7.328683 5.515008 6.355630 6.771269 3.822599 2.831070 4.343028 0.000000 3.237026 1.022640 2.061612 3.065062 4.204348 5.267139 2.598169 3.451159 2.110693 3.875907 4.467747 5.154968 4.410381 5.110927 5.568260 6.509481 4.867898 5.845755 2.952078 7.419899 6.034142 5.340246 7.220968 2.274524 3.510294 3.627003 4.665914 0.000000 6.538526 6.159885 7.229120 6.224344 8.606472 8.999588 4.734972 3.449712 5.768495 2.177546 3.923042 6.084024 6.767348 1.095965 3.440571 7.021990 4.697203 2.181212 7.266308 6.837965 4.422981 8.188711 5.647531 4.722584 5.368844 2.501076 5.018772 5.724733 0.000000 4.980896 6.153710 6.876830 5.784908 7.684069 7.885563 4.733832 3.445769 5.125858 3.915574 2.173581 5.597508 6.060782 3.438365 1.095667 6.526722 4.555584 2.180140 6.648960 6.580260 4.631475 7.142619 5.720879 5.596848 4.960678 5.012950 2.508647 6.438826 4.348251 0.000000 7.348703 6.888730 6.307878 4.102529 5.024261 4.019841 8.123148 7.603667 7.311596 7.740972 7.383632 2.191977 2.772739 7.682260 7.317796 1.095304 3.450429 7.474553 4.979569 2.165563 3.920862 2.727795 3.434558 8.489362 9.060134 8.171813 7.541285 7.007100 8.071948 7.436637 0.000000 4.388637 4.002421 4.364079 2.474488 4.900405 5.013049 4.184945 3.357364 3.968380 3.410357 3.373752 2.171583 2.696621 3.500344 3.458912 3.437676 1.094105 3.528098 3.761829 3.921025 2.182664 4.099096 3.445661 4.577361 5.147966 3.979143 3.905376 3.974824 4.113634 4.044356 4.349308 0.000000 6.551653 6.953688 7.834860 6.495615 8.802595 8.969968 5.470402 3.940662 6.232252 3.444341 3.445833 5.883397 6.732171 2.181695 2.182602 6.655168 4.520752 1.095994 7.608882 6.319216 4.012382 8.033731 5.082116 5.940113 5.925155 4.347547 4.353313 6.864785 2.517029 2.513585 7.720622 4.158620 0.000000 3.091502 2.082115 1.022650 3.272103 2.445345 3.804821 4.343499 5.358539 2.951771 6.236002 5.844263 5.689739 4.374609 7.376547 7.043448 6.898704 6.008884 7.736125 2.062697 8.134174 7.394898 4.558115 8.354351 4.498007 4.861246 6.253405 5.519374 2.792987 8.157034 7.614810 7.024550 5.349686 8.731377 0.000000 8.859200 8.482903 8.216073 5.860019 7.323429 6.438397 9.187627 8.301888 8.726259 8.124099 7.984859 3.448764 4.706087 7.636060 7.484549 2.172877 3.922348 7.303179 7.005467 1.095360 3.441833 5.091843 2.180686 9.537459 10.129021 8.615920 8.365871 8.453719 7.785773 7.509684 2.486465 5.016350 7.198692 9.059977 0.000000 6.629031 6.380519 6.854204 4.875705 7.255633 7.116635 6.006059 4.738182 6.213900 4.210751 4.548695 3.444380 4.674704 3.392834 3.800797 3.920847 2.167635 3.142844 6.215340 3.443564 1.095089 5.954211 2.183880 6.322406 6.867565 4.828407 5.336375 6.190774 3.508733 4.178447 5.015946 2.507793 3.070384 7.850013 4.351544 0.000000 6.308834 6.035065 5.127795 3.415965 3.311202 2.075028 7.637001 7.469390 6.496389 7.956631 7.237445 2.856966 2.218911 8.222971 7.524485 2.798058 4.236209 8.020128 3.741788 4.139081 5.216844 1.091280 5.183062 8.084629 8.465105 8.385049 7.111066 6.402360 8.826134 7.630661 2.167702 4.734593 8.490457 5.610859 4.594711 6.243532 0.000000 8.587511 8.298178 8.448747 6.163776 8.221461 7.675614 8.349202 7.171392 8.306456 6.711951 6.857139 3.937203 5.419448 5.885923 6.048533 3.440742 3.441848 5.514942 7.498817 2.180705 2.182880 6.331931 1.095771 8.670089 9.242366 7.256541 7.483387 8.144355 5.852288 6.130353 4.336107 4.353347 5.173012 9.409973 2.512354 2.520426 6.195480 0.000000 C17H15N5O 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 0 0 0 0 0 290.2147999999998 AuxInfo=1/0/N:18,23,14,15,20,21,10,11,16,17,7,22,8,12,13,9,19,6,4,2,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.2,23.1/rA:38O1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s1s2s7;s8;s8;;s4s12;s10;s11;s12;s12;s14s15;s3s4s5;s16;s17;s6s13;s20s21;s7;s7;s10;s11;s2;s14;s15;s16;s17;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2835296 0.2444726 0.1431820 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= 14196 NPrTT= 73681 LenC2= 12503 LenP2D= 39699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1004.09889858027 -1003.53458559599 0.564312984282 -1004.09999780154 -0.565412205546 -1004.40005165228 -0.300053850741 -1004.40901504595 -0.008963393670 -1004.42613150154 -0.017116455592 -1004.42713692861 -0.001005427074 -1004.42734600774 -0.000209079121 -1004.42737698094 -0.000030973208 -1004.42738952594 -0.000012544995 -1004.42739908180 -0.000009555858 -1004.42740926300 -0.000010181205 -1004.42751828404 -0.000109021040 -1004.42752064450 -0.000002360462 -1004.42752040953 0.000000234970 -1004.42752408570 -0.000003676170 -1004.42752439367 -0.000000307966 -1004.42752440380 -0.000000010129 -1004.42752440417 -0.000000000373 -1004.42752440429 -0.000000000115 -1004.42752440428 0.000000000010 -1004.42752440 21 9.995741063591e+02 -5.900679771565e+03 2.115441468685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 8.33D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.10D+02 2.41D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.90D-01 8.83D-02. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.66D-04 2.19D-03. 96 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.37D-07 3.56D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.31D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.585 -6.111 294.460 -20.968 -2.536 144.620 386.977 -8.278 619.967 -66.183 -11.656 311.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5685.500S 2017-05-16T07:18:21.000+02:00 -18.75145 -14.07456 -14.07006 -14.05099 -14.03803 -14.02404 -10.01979 -10.01712 -9.98025 -9.94674 -9.93304 -9.93026 -9.92773 -9.92390 -9.92203 -9.92049 -9.91682 -9.91624 -9.91591 -9.91458 -9.91418 -9.91305 -9.90849 -0.98627 -0.96332 -0.92759 -0.86860 -0.81067 -0.78931 -0.78639 -0.74647 -0.71673 -0.70327 -0.68821 -0.68170 -0.65403 -0.63465 -0.61718 -0.57215 -0.55973 -0.55565 -0.55460 -0.53852 -0.52192 -0.51355 -0.48306 -0.47429 -0.46888 -0.44799 -0.43974 -0.42686 -0.41916 -0.41599 -0.41132 -0.40505 -0.39364 -0.38696 -0.38485 -0.38051 -0.37665 -0.35488 -0.34917 -0.34462 -0.32781 -0.32295 -0.32113 -0.31385 -0.30929 -0.30696 -0.30621 -0.27779 -0.26579 -0.24790 -0.24100 -0.23742 -0.23422 -0.23251 -0.22334 -0.21304 -0.18884 -0.11265 -0.07389 -0.05330 -0.04847 -0.04617 -0.03506 -0.02795 0.03598 0.04810 0.06586 0.08018 0.08573 0.08680 0.09748 0.10076 0.10774 0.11180 0.11520 0.12286 0.12493 0.12860 0.13005 0.13908 0.14838 0.15513 0.15778 0.15845 0.16379 0.17222 0.17748 0.19149 0.19961 0.20340 0.20892 0.21404 0.22260 0.22725 0.24205 0.24844 0.25609 0.26138 0.26398 0.26995 0.27820 0.28067 0.28292 0.28925 0.29532 0.30797 0.31087 0.31832 0.31947 0.32475 0.32754 0.33733 0.33866 0.34580 0.35118 0.35578 0.35756 0.36091 0.36625 0.37196 0.37442 0.37979 0.38025 0.38590 0.39001 0.39553 0.40360 0.40689 0.41515 0.41869 0.42216 0.42915 0.43466 0.43988 0.44641 0.45882 0.46768 0.47187 0.47755 0.48302 0.48605 0.49330 0.49663 0.50852 0.50945 0.52190 0.53174 0.54212 0.55215 0.56479 0.57623 0.57854 0.58923 0.60405 0.60729 0.61190 0.61905 0.62232 0.62867 0.64480 0.65255 0.66482 0.67593 0.68140 0.69348 0.71060 0.72974 0.73143 0.74244 0.74891 0.77547 0.79730 0.80307 0.81731 0.83381 0.85401 0.86879 0.88161 0.89632 0.90382 0.91611 0.93046 0.93320 0.94968 0.95782 0.96077 0.97860 0.99285 1.00556 1.02290 1.03417 1.07256 1.08914 1.10587 1.12024 1.12798 1.14206 1.16778 1.17742 1.18516 1.22819 1.26362 1.27662 1.30567 1.31835 1.33411 1.37208 1.41862 1.43152 1.44408 1.48147 1.50777 1.52759 1.68808 22.27012 22.28487 22.42450 22.45194 22.47974 22.53578 22.54820 22.55527 22.57862 22.62046 22.62134 22.65427 22.67074 22.67932 22.69513 22.76760 22.77465 31.39715 31.43967 31.48060 31.52146 31.54571 41.54185 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 34 35 36 37 38 O N N N N N C C C 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 -0.231934 -0.355214 -0.320095 -0.083464 -0.102485 -0.039946 -0.672872 0.474463 0.262727 -0.428694 -0.362222 0.334495 0.173052 -0.225616 -0.219495 -0.360541 -0.348344 -0.250658 0.031570 -0.234404 -0.216772 -0.386363 -0.239062 0.210386 0.259787 0.227333 0.271864 0.327526 0.229327 0.230958 0.227340 0.288117 0.231410 0.348168 0.231334 0.236627 0.249459 0.232238 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 19 20 21 22 23 O N N N N N C C C C C C C C C C C C C C C C C -0.231934 -0.027688 0.028073 -0.083464 -0.102485 -0.039946 -0.202699 0.474463 0.262727 -0.201361 -0.090358 0.334495 0.173052 0.003712 0.011463 -0.133201 -0.060226 -0.019248 0.031570 -0.003071 0.019855 -0.136904 -0.006824 0.00000 8.71490673e-01 1.71402804e+00 -1.35389403e+00 2.12585086e+02 -6.11140222e+00 2.94460068e+02 -2.09678322e+01 -2.53561273e+00 1.44620426e+02 -7.9341 -3.1739 -0.0003 0.0001 0.0005 6.4147 14.1749 28.4698 30.6433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3365 28.4345 30.4676 35.8522 43.5601 53.0242 88.7910 105.7888 122.1616 136.7418 202.6653 226.2301 249.6076 288.5492 307.2740 313.8203 340.0583 401.0852 403.3115 404.2093 439.6449 462.0044 467.5726 484.3805 503.4507 520.1419 572.6586 607.6051 615.0520 619.0623 636.0782 660.3771 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