Gaussian 09 GINC-KIMIK2024 CBGUSER 000290517 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8878.inp" -scrdir="/scratch/" chk=000290517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290517 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 14 12 12 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 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 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 2 0 0 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 9 13 3 4 5 6 11 7 9 10 13 8 15 12 14 10 17 16 21 12 22 23 24 18 25 19 26 18 27 20 28 29 20 30 31 1.4231 1.3038 1.4033 1.4399 1.4415 1.4417 1.4448 1.4147 1.4321 1.3735 1.4735 1.4208 1.43 1.4447 1.4157 1.4315 1.431 1.3942 1.0904 1.3619 1.0919 1.0898 1.0998 1.3873 1.0888 1.3735 1.0911 1.408 1.0908 1.373 1.0896 1.0907 1.4233 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 6 2 2 7 2 2 10 3 3 8 4 4 12 6 6 10 1 1 4 5 5 8 3 3 12 7 7 11 1 1 5 7 7 18 6 6 19 9 9 18 8 8 20 14 14 16 15 15 20 17 17 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 13 4 5 5 6 11 11 7 9 9 10 13 13 8 15 15 12 14 14 10 17 17 4 16 16 8 21 21 12 22 22 11 23 23 5 24 24 18 25 25 19 26 26 18 27 27 20 28 28 16 29 29 20 30 30 19 31 31 119.3181 120.4743 120.9149 118.6108 119.079 118.2494 122.6717 120.3429 119.7138 119.9433 119.9457 116.8245 123.2298 119.3115 122.1131 118.5755 118.183 118.9491 122.8679 120.2675 119.3811 120.3514 120.8063 119.2598 119.9338 120.4814 120.9647 118.5539 121.6457 117.7546 120.5997 121.1046 117.8767 121.0187 124.7266 117.7374 117.536 120.4023 119.338 120.2598 120.9201 118.6277 120.4522 119.534 119.9551 120.5109 120.6292 118.6465 120.7244 121.2376 119.9132 118.8493 120.3783 120.7694 118.8523 120.1159 120.9407 118.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 13 13 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 6 6 2 2 9 9 2 2 7 7 2 2 13 13 2 2 10 10 3 3 15 15 3 3 8 8 4 4 14 14 4 4 12 12 6 6 17 17 6 6 10 10 1 1 4 4 3 3 22 22 7 7 25 25 6 6 26 26 9 9 27 27 8 8 28 28 15 15 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 4 16 5 24 6 11 6 11 7 9 7 9 10 13 10 13 8 15 8 15 12 22 12 22 12 14 12 14 1 16 1 16 8 21 8 21 1 24 1 24 10 17 10 17 19 26 19 26 11 23 11 23 18 25 18 25 5 21 5 21 20 28 20 28 18 27 18 27 7 23 7 23 16 29 16 29 20 30 20 30 14 29 14 29 19 31 19 31 17 31 17 31 -0.0044 179.9953 0.0 179.9996 -179.9917 0.0101 0.009 -179.9892 -0.0032 179.9944 179.9961 -0.0063 0.0021 -179.9986 -179.9973 0.002 -0.0151 179.9815 179.983 -0.0204 -0.0079 179.9888 179.994 -0.0094 -0.0061 179.9928 179.9964 -0.0048 0.0076 -179.9921 -179.9948 0.0055 -0.0069 179.9933 179.9938 -0.006 0.0012 -179.9984 -179.9995 0.0008 0.0105 -179.9906 -179.9862 0.0127 179.9974 -0.0021 -0.006 179.9945 0.0084 -179.9879 -179.9903 0.0133 0.0014 -179.9979 -179.9998 0.0009 0.0006 -179.9996 -179.9983 0.0015 -0.0107 179.9905 179.9883 -0.0106 179.9976 -0.0016 -0.0027 179.9981 -0.0015 179.9947 -179.998 -0.0018 0.0014 -179.9986 -179.9993 0.0007 -0.0031 179.9949 179.9963 -0.0057 -0.0008 179.9993 179.9984 -0.0016 0.0015 179.9988 -179.9996 -0.0024 0.0054 -179.9919 -179.9926 0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 10153 NPrTT= 53103 LenC2= 9170 LenP2D= 30854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01439 0.01621 0.01661 0.01664 0.01682 0.01701 0.01711 0.01723 0.01730 0.01756 0.01777 0.01896 0.01921 0.01945 0.01951 0.01995 0.02012 0.02038 0.02065 0.02076 0.02101 0.02104 0.02112 0.02129 0.02155 0.02165 0.02217 0.02266 0.12774 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16183 0.22001 0.22095 0.22402 0.22711 0.22959 0.23506 0.23628 0.24045 0.24716 0.24937 0.24999 0.25026 0.25909 0.31448 0.33277 0.33728 0.34627 0.34721 0.34736 0.34768 0.34824 0.34841 0.34874 0.34884 0.34929 0.34972 0.35813 0.36749 0.37644 0.38210 0.38746 0.38932 0.39664 0.39841 0.40337 0.41091 0.41886 0.42198 0.42626 0.43100 0.44172 0.45693 0.47505 0.48391 0.49130 0.50314 0.50851 0.60352 RFO step: Lambda=-1.07351111D-06. 1 2 0.00068754 0.00000023 0.00000016 0.00000001 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 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 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 D90 D91 D92 2.67115 2.51165 2.70481 2.71087 2.73811 2.74815 2.72773 2.71817 2.72451 2.64872 2.75231 2.74648 2.70744 2.72469 2.69428 2.70086 2.71374 2.67159 2.07380 2.62518 2.06694 2.07190 2.07709 2.66116 2.07153 2.64239 2.06746 2.67793 2.06777 2.63539 2.07200 2.06990 2.70147 2.07031 2.06963 2.05319 2.11323 2.11335 2.05660 2.07572 2.05194 2.15553 2.10000 2.08810 2.09509 2.08743 2.05393 2.14182 2.07979 2.14545 2.05794 2.05771 2.07714 2.14833 2.09721 2.08429 2.10169 2.13012 2.06931 2.08375 2.11286 2.09251 2.07782 2.12433 2.08765 2.07121 2.11916 2.06956 2.09447 2.18444 2.03454 2.06421 2.10229 2.08172 2.09917 2.11931 2.09224 2.07163 2.10042 2.06114 2.12163 2.11315 2.06903 2.10100 2.10768 2.09123 2.08428 2.10295 2.09238 2.08786 2.08874 2.10298 2.09147 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 0.00008 -0.00018 0.00009 0.00005 -0.00027 0.00005 0.00000 0.00003 -0.00010 0.00009 -0.00009 -0.00006 0.00022 -0.00012 0.00005 0.00002 0.00003 -0.00003 -0.00024 0.00010 -0.00003 -0.00002 0.00000 -0.00004 -0.00011 0.00007 -0.00010 -0.00002 -0.00008 -0.00002 -0.00001 0.00012 -0.00005 -0.00002 0.00010 -0.00004 -0.00003 0.00007 0.00007 0.00006 -0.00013 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00018 0.00014 -0.00008 -0.00004 0.00011 -0.00005 -0.00009 0.00014 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00008 0.00006 0.00001 0.00005 -0.00006 -0.00009 -0.00006 0.00015 0.00001 0.00002 -0.00003 -0.00005 -0.00007 0.00012 -0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00006 -0.00008 0.00001 -0.00005 -0.00003 0.00007 0.00005 -0.00008 0.00003 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 0.00000 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 0.00005 -0.00009 -0.00002 0.00004 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00009 -0.00004 0.00004 0.00006 0.00003 0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 2.67109 2.51182 2.70443 2.71114 2.73824 2.74755 2.72785 2.71821 2.72461 2.64856 2.75253 2.74628 2.70733 2.72523 2.69399 2.70097 2.71380 2.67168 2.07372 2.62474 2.06718 2.07180 2.07703 2.66115 2.07142 2.64219 2.06763 2.67766 2.06771 2.63523 2.07193 2.06988 2.70171 2.07017 2.06956 2.05361 2.11311 2.11318 2.05689 2.07598 2.05206 2.15515 2.10015 2.08781 2.09522 2.08739 2.05389 2.14190 2.07989 2.14485 2.05844 2.05744 2.07699 2.14875 2.09702 2.08394 2.10223 2.13009 2.06941 2.08368 2.11291 2.09218 2.07809 2.12439 2.08726 2.07154 2.11921 2.06990 2.09407 2.18407 2.03402 2.06510 2.10232 2.08185 2.09902 2.11914 2.09182 2.07222 2.10023 2.06100 2.12195 2.11313 2.06918 2.10087 2.10793 2.09081 2.08444 2.10274 2.09215 2.08829 2.08898 2.10249 2.09172 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000058 0.003822 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.745109e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 9 13 3 4 5 6 11 7 9 10 13 8 15 12 14 10 17 16 21 12 22 23 24 18 25 19 26 18 27 20 28 29 20 30 31 1.4135 1.3291 1.4313 1.4345 1.4489 1.4543 1.4435 1.4384 1.4417 1.4016 1.4565 1.4534 1.4327 1.4418 1.4257 1.4292 1.436 1.4137 1.0974 1.3892 1.0938 1.0964 1.0991 1.4082 1.0962 1.3983 1.0941 1.4171 1.0942 1.3946 1.0965 1.0953 1.4296 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 6 2 2 7 2 2 10 3 3 8 4 4 12 6 6 10 1 1 4 5 5 8 3 3 12 7 7 11 1 1 5 7 7 18 6 6 19 9 9 18 8 8 20 14 14 16 15 15 20 17 17 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 13 4 5 5 6 11 11 7 9 9 10 13 13 8 15 15 12 14 14 10 17 17 4 16 16 8 21 21 12 22 22 11 23 23 5 24 24 18 25 25 19 26 26 18 27 27 20 28 28 16 29 29 20 30 30 19 31 31 117.6389 121.0793 121.0863 117.8344 118.93 117.5672 123.5028 120.3212 119.6391 120.0397 119.6012 117.6817 122.7171 119.1634 122.9255 117.9111 117.8984 119.0115 123.0901 120.1613 119.4208 120.4179 122.0468 118.5629 119.3902 121.0578 119.8922 119.05 121.7152 119.6133 118.6716 121.4187 118.5773 120.004 125.1591 116.5706 118.2703 120.4525 119.2739 120.2736 121.4276 119.8768 118.6956 120.345 118.0944 121.5605 121.0748 118.5469 120.3783 120.761 119.8186 119.4203 120.49 119.8845 119.6255 119.6757 120.492 119.8323 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D89 D90 D91 13 13 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 6 6 2 2 9 9 2 2 7 7 2 2 13 13 2 2 10 10 3 3 15 15 3 3 8 8 4 4 14 14 4 4 12 12 6 6 17 17 6 6 10 10 1 1 4 4 3 3 22 22 7 7 25 25 6 6 26 26 9 9 27 27 8 8 28 28 15 15 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 4 16 5 24 6 11 6 11 7 9 7 9 10 13 10 13 8 15 8 15 12 22 12 22 12 14 12 14 1 16 1 16 8 21 8 21 1 24 1 24 10 17 10 17 19 26 19 26 11 23 11 23 18 25 18 25 5 21 5 21 20 28 20 28 18 27 18 27 7 23 7 23 16 29 16 29 20 30 20 30 14 29 14 29 19 31 19 31 17 31 17 -0.0001 179.9999 0.0 180.0001 -179.9997 0.0003 0.0004 -179.9997 0.0 180.0 -180.0 -0.0001 -0.0001 180.0 180.0 0.0 -0.0003 179.9996 -180.0003 -0.0004 -0.0004 179.9994 179.9996 -0.0006 -0.0002 179.9999 179.9998 -0.0001 0.0001 -179.9999 180.0001 0.0001 -0.0002 179.9997 179.9997 -0.0004 0.0 -180.0 -179.9999 0.0 0.0001 180.0001 -179.9999 0.0002 -180.0002 -0.0005 -0.0002 179.9995 0.0002 -179.9999 -180.0 0.0 0.0001 -180.0 -179.9998 0.0001 0.0002 -179.9997 -179.9998 0.0003 0.0 -179.9999 -180.0 0.0002 -180.0 0.0 0.0 180.0 0.0002 -179.9998 -179.9996 0.0004 0.0 -180.0 -180.0 0.0001 0.0001 -179.9998 -179.9996 0.0005 0.0 180.0 180.0 -0.0001 -0.0001 179.9999 179.9998 -0.0002 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.874742 0.000000 4.278012 1.403275 0.000000 2.482607 1.439923 2.468212 0.000000 2.461655 1.441533 2.475026 2.477765 0.000000 5.133250 2.452394 1.441711 3.779921 2.844671 0.000000 3.770056 2.476491 2.866305 1.414726 3.778338 4.307817 0.000000 4.896860 2.819299 2.470361 4.258828 2.435258 1.420772 5.140379 0.000000 1.423055 2.483636 3.769083 1.432079 2.840130 4.935639 2.464717 5.102126 0.000000 3.707416 2.437501 2.848165 3.735939 1.373546 2.473446 4.912705 1.431474 4.213562 0.000000 5.124950 2.444597 1.444847 2.817575 3.780702 2.532800 2.444335 3.812843 4.249653 4.291749 0.000000 4.935909 2.824618 2.450955 2.453396 4.265973 3.776373 1.444690 4.921128 3.772055 5.105357 1.361905 0.000000 1.303777 2.483183 3.786663 2.796436 1.473486 4.316218 4.210061 3.812282 2.354121 2.505190 4.924369 5.089064 0.000000 4.237758 3.761931 4.281660 2.438170 4.915460 5.722894 1.415736 6.512613 2.814800 6.156730 3.748791 2.512254 5.016039 0.000000 6.542406 3.776049 2.513004 4.980516 4.273683 1.429967 5.224168 2.450907 6.242191 3.768079 2.981836 4.343562 5.745895 6.618374 0.000000 2.430710 3.757647 4.914756 2.446888 4.234269 6.190948 2.833990 6.468409 1.394201 5.607619 5.092151 4.278027 3.613946 2.435766 7.426052 0.000000 6.169367 4.250292 3.777773 5.689803 3.738913 2.461973 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6.496030 1.094054 7.639971 3.923211 7.604629 2.149712 3.438002 5.627523 2.035125 4.496616 7.140480 6.799608 0.000000 2.619472 4.640749 5.918951 3.447688 4.847078 7.126158 3.949732 7.240166 2.157074 6.221587 6.192622 5.390409 3.942049 3.454651 8.431678 1.094216 8.609602 2.197423 9.593908 9.677774 6.676080 7.265925 6.022200 4.608360 4.363219 8.645428 0.000000 6.387078 4.911042 4.688471 6.313629 4.095130 3.481219 7.337765 2.183885 6.918150 2.697130 6.001881 7.162591 5.090617 8.687721 3.925905 8.331731 1.096457 9.114450 3.441803 2.166482 2.448617 6.251264 8.131810 4.973976 9.512416 5.019666 8.911956 0.000000 4.604574 5.367237 6.234602 3.932747 6.171071 7.654715 3.450800 8.219876 3.442746 7.555699 5.906567 4.688634 5.764662 2.171844 8.713244 2.175520 9.655334 1.095343 10.042303 10.472648 8.276096 6.821734 4.863242 6.669056 2.505525 8.606117 2.527954 10.200493 0.000000 8.617467 5.932798 4.697526 7.186610 6.215233 3.458611 7.430843 3.939150 8.418109 5.368346 5.078061 6.455552 7.654459 8.822411 2.163800 9.646953 3.430297 9.820172 1.095561 2.189130 5.973217 4.504170 6.964221 8.102098 9.215994 2.469493 10.567706 4.343213 10.865702 0.000000 8.358759 6.218865 5.419722 7.640493 5.900473 3.965806 8.316929 3.459675 8.578041 4.651236 6.350876 7.707864 7.159254 9.740394 3.441962 9.950676 2.166644 10.464553 2.191074 1.095200 4.793081 6.158418 8.470392 7.264816 10.367199 4.331984 10.699586 2.504797 11.556845 2.515947 0.000000 0.8380520 0.2519077 0.1936877 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= 216 216 216 216 216 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 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= 10153 NPrTT= 53103 LenC2= 9145 LenP2D= 30739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.149945716420 -784.224777635658 -0.074831919238 -784.312795608134 -0.088017972477 -784.316906136402 -0.004110528268 -784.355841996753 -0.038935860351 -784.358368690902 -0.002526694149 -784.358599999978 -0.000231309075 -784.358638651641 -0.000038651664 -784.358641299670 -0.000002648029 -784.358542915853 0.000098383817 -784.358542907745 0.000000008108 -784.358543119377 -0.000000211632 -784.358543169940 -0.000000050563 -784.358543184148 -0.000000014207 -784.358543184714 -0.000000000567 -784.358543184779 -0.000000000065 -784.358543184781 -0.000000000002 -784.358543185 17 7.810625999300e+02 -4.529353418393e+03 1.609895568860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.94592862e-01 8.06471465e-01 3.12108543e-06 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 7 6 6 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 -0.025804361 0.002816269 -0.000007323 -0.014058125 -0.006263978 0.000002786 0.004691307 0.013639584 -0.000001356 0.008384225 -0.010658663 -0.000000200 -0.026336150 -0.005769813 -0.000004964 -0.001566916 0.014752070 -0.000004128 0.002752213 0.012904592 -0.000002890 0.003422472 -0.017844361 0.000004896 0.014992636 -0.013944300 0.000004211 0.019689038 -0.000528467 0.000006347 0.022121632 -0.004835229 -0.000001089 -0.020773967 0.002162396 0.000001687 0.025232100 0.003110378 0.000005721 0.003796511 0.010466630 0.000003646 -0.016511154 0.004866674 0.000006704 -0.009530238 -0.002756094 0.000001177 -0.009049514 -0.010419804 0.000000231 -0.013630520 -0.004001303 -0.000003895 0.015836187 0.000475968 -0.000004751 0.013377052 0.007365779 0.000002342 0.000590296 -0.004582967 -0.000001011 -0.002381666 0.002963393 -0.000000165 -0.000658181 0.004446268 -0.000003226 -0.000760118 -0.000536472 -0.000000027 -0.001418588 0.004741437 0.000000328 0.002720345 0.001968994 -0.000003617 0.000658122 -0.003075230 0.000000388 0.001203350 -0.004334431 -0.000000830 -0.003183137 0.001055006 -0.000000466 0.002210044 0.003609668 0.000001541 0.003985107 -0.001793994 -0.000002069 0.026336150 0.008502045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.364750335349 -784.364779418308 -0.000029082960 -784.364772171954 0.000007246354 -784.364781196189 -0.000009024235 -784.364781417561 -0.000000221372 -784.364781464354 -0.000000046793 -784.364781475995 -0.000000011641 -784.364781476615 -0.000000000620 -784.364781476739 -0.000000000124 -784.364781476725 0.000000000014 -784.364781477 10 7.803476929805e+02 -4.506823143575e+03 1.599047279735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -14.001103 -9.942525 -9.941386 -9.931353 -9.930200 -9.929111 -9.928732 -9.927083 -9.925354 -9.924120 -9.920177 -9.918201 -9.917338 -9.917007 -9.916709 -9.916605 -9.916412 -9.914621 -9.914233 -9.909224 -0.867693 -0.812184 -0.791348 -0.764922 -0.739615 -0.711632 -0.703504 -0.689427 -0.667378 -0.651883 -0.599969 -0.582084 -0.577316 -0.569070 -0.544647 -0.518193 -0.488943 -0.477857 -0.468541 -0.465552 -0.441734 -0.424848 -0.417907 -0.404777 -0.400949 -0.386116 -0.385834 -0.380538 -0.378362 -0.363340 -0.359718 -0.352434 -0.345392 -0.328306 -0.324368 -0.319345 -0.310344 -0.304344 -0.295064 -0.277945 -0.259196 -0.248455 -0.236263 -0.215336 -0.205436 -0.186343 -0.105618 -0.071312 -0.056539 -0.046533 -0.020492 -0.009611 0.044765 0.056224 0.084611 0.093635 0.105605 0.110304 0.110459 0.112311 0.120664 0.125341 0.134774 0.144162 0.147945 0.162565 0.165344 0.171608 0.188145 0.193983 0.200411 0.203910 0.209009 0.218562 0.224429 0.228795 0.237895 0.245544 0.249391 0.251765 0.266578 0.267657 0.268101 0.273290 0.277858 0.293047 0.294251 0.299930 0.308326 0.318550 0.325920 0.326235 0.332228 0.335777 0.341544 0.344504 0.345249 0.350706 0.353781 0.360669 0.366616 0.371468 0.378616 0.380693 0.383457 0.384101 0.393079 0.394237 0.398655 0.407789 0.409219 0.427864 0.428464 0.431045 0.436085 0.443048 0.454215 0.462200 0.473329 0.485319 0.491133 0.500725 0.518521 0.519441 0.533521 0.544694 0.552491 0.569362 0.571088 0.588574 0.599953 0.605361 0.613250 0.622333 0.630903 0.633307 0.642318 0.673333 0.678124 0.678914 0.699485 0.712039 0.715076 0.747332 0.776045 0.798187 0.814235 0.858447 0.874929 0.882644 0.912950 0.930534 0.942225 0.950765 0.957672 0.969165 0.977945 0.988988 0.991837 1.009724 1.018503 1.036586 1.050702 1.088984 1.114491 1.132841 1.151408 1.166475 1.171108 1.191008 1.222591 1.233632 1.240724 1.267871 1.298352 1.312541 1.355682 1.393216 1.423434 1.445849 1.498628 1.517137 22.233541 22.436825 22.489886 22.521497 22.558146 22.576894 22.595623 22.610794 22.629186 22.641056 22.673825 22.679932 22.711641 22.746436 22.755438 22.769786 22.782369 22.785810 22.829836 31.556446 22.045830 15.953553 15.953447 15.953468 15.952822 15.953098 15.951384 15.951782 15.952900 15.951094 15.952771 15.955342 15.953750 15.954481 15.954035 15.955032 15.954218 15.954243 15.955651 15.954209 1.794508 1.537708 1.524732 1.524092 1.576252 1.606125 1.675488 1.647254 1.685413 1.676818 1.592823 1.564185 1.454711 1.499592 1.488206 1.584787 1.161248 1.394264 1.321472 1.537664 1.228769 1.271116 1.402916 1.359134 1.392781 0.924785 1.451786 1.352531 1.457040 1.354268 1.406382 0.970042 1.344717 1.074536 1.490560 1.458338 1.017692 1.564719 1.552549 1.133937 1.119391 1.231093 1.178727 1.233754 1.896682 1.295150 1.458625 1.435033 1.483501 1.494190 1.483073 1.586940 1.646957 1.695050 1.251944 1.174430 1.221690 1.224956 1.822079 1.187867 1.261703 1.176436 1.173916 1.306099 1.187343 1.447896 1.946820 1.279499 1.576096 1.292094 1.456762 1.402218 1.036258 1.284971 1.638870 1.184029 1.169132 1.303220 1.349796 1.128713 1.399404 1.311459 1.394875 1.403249 2.018343 1.314856 1.706190 1.736722 1.417448 1.801644 1.477007 1.368553 2.081033 1.422021 1.722136 1.997166 1.412556 1.979742 2.325783 1.909387 1.776516 1.605006 1.485212 1.796698 1.442912 1.721114 1.515015 2.345223 2.203866 2.107893 2.137995 2.257509 1.517470 2.096525 2.305654 1.467163 2.346894 1.508217 1.505862 1.940400 2.393926 2.135254 1.556300 2.560331 1.580807 2.411218 2.525795 1.996071 1.614518 2.362284 2.426489 2.698892 2.885485 1.672656 2.866574 2.474193 2.593962 3.280724 2.632212 2.524439 2.936248 1.886073 2.696905 1.963668 2.394706 2.125799 2.262497 2.462677 2.275108 2.468085 2.585444 2.713538 2.833514 2.948575 2.804537 2.862672 2.785517 2.877181 2.795169 2.890783 2.833232 2.830882 2.827581 2.932189 2.719696 2.742776 3.029403 2.551797 2.833071 2.928945 2.914698 2.928544 3.098498 2.781895 3.183144 2.992309 2.850434 2.936836 2.859389 2.873659 3.144800 3.740979 57.413417 57.407325 57.408582 57.407228 57.402608 57.405771 57.404960 57.407978 57.407620 57.411248 57.403487 57.402217 57.406722 57.400365 57.394876 57.392251 57.386110 57.392393 57.385101 80.066606 7.803476929805D+02 PT1237.400S 2018-04-12T08:25:08.000+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 N C C 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 0.010874 0.144226 0.309404 0.046102 0.405367 0.166016 0.490974 0.464338 -0.026528 -0.781792 -0.421248 -0.524244 -0.588765 -0.479343 -0.344029 -0.346378 -0.456921 -0.218607 -0.266003 -0.247107 0.249952 0.223646 0.242440 0.255115 0.248351 0.225803 0.265076 0.250531 0.232652 0.234671 0.235427 0.00000 -9.92911 -9.92873 -9.92708 -9.92535 -9.92412 -9.92018 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0.24846 0.00000 0.59686 -0.12247 0.76098 -1.20657 0.50436 0.06369 -0.19984 -0.58435 0.01030 -0.22332 -0.18401 0.11369 0.13797 0.74623 -1.27312 -0.46077 0.05773 0.03431 0.55435 -0.22955 -0.71931 -0.25811 -0.51041 1.61739 -0.42812 2.11893 -1.18481 1.38090 0.36749 1.23356 0.52131 0.17039 0.36599 0.44429 1.33126 -0.39813 -2.49157 0.81885 0.79905 0.52947 -0.03662 0.08545 -0.04772 -0.03063 -0.06704 -0.01393 -0.00925 -0.00760 -0.03217 -0.01140 -0.01635 0.01456 -0.03784 -0.08887 0.01118 0.05692 0.02061 0.04845 0.02032 0.00065 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15980 0.83023 0.88920 0.76640 1.04772 1.04045 0.82087 0.04277 0.12361 0.28233 1.17429 0.81364 0.74673 0.49620 0.92657 0.92018 0.77483 -0.15039 -0.06457 0.21810 1.17432 0.81373 0.74935 0.47533 0.91551 0.91896 0.77673 -0.17909 -0.16925 0.21618 1.17428 0.81365 0.74690 0.49214 0.92306 0.92262 0.78094 -0.07739 -0.05726 0.22093 1.17430 0.81374 0.74911 0.45970 0.93251 0.91455 0.77769 -0.08254 -0.35280 0.21599 1.17434 0.81373 0.74987 0.48801 0.91752 0.91364 0.77107 -0.09354 -0.14533 0.21781 1.17433 0.81379 0.75473 0.45078 0.92771 0.91514 0.77210 -0.12654 -0.37471 0.20473 1.17434 0.81377 0.75311 0.45704 0.92650 0.91390 0.76953 -0.09022 -0.38652 0.20769 1.17436 0.81382 0.76113 0.39917 0.93957 0.85618 0.78968 -0.03510 0.11626 0.22405 1.17434 0.81385 0.74590 0.63991 0.92653 0.93659 0.75432 0.31750 0.21098 0.25193 1.17435 0.81397 0.74763 0.56276 0.93740 0.92134 0.76219 0.15905 0.10420 0.24778 1.17437 0.81395 0.74937 0.57563 0.92605 0.93220 0.75397 0.19367 0.14717 0.24900 1.17441 0.81395 0.76428 0.55934 0.88532 0.95755 0.73961 0.26762 0.20213 0.22205 1.17437 0.81398 0.75094 0.57258 0.91410 0.94175 0.75614 0.08766 0.20975 0.25118 1.17436 0.81399 0.75085 0.54769 0.92126 0.93772 0.76009 0.02699 0.17650 0.24670 1.17440 0.81400 0.75511 0.55646 0.92524 0.93785 0.74315 0.12585 0.07332 0.23149 1.17438 0.81397 0.75271 0.56504 0.91394 0.94474 0.75428 0.08102 0.20529 0.24870 1.17441 0.81413 0.75397 0.54412 0.94332 0.91374 0.75057 0.12894 -0.04521 0.24720 1.17441 0.81409 0.75424 0.54136 0.93192 0.92288 0.74785 0.06850 0.05476 0.24495 1.17441 0.81413 0.75398 0.54011 0.94356 0.91191 0.75189 0.13964 -0.02584 0.24371 0.51403 0.24086 0.51853 0.25549 0.51530 0.24638 0.51671 0.22569 0.51563 0.23979 0.51884 0.25358 0.51176 0.22636 0.51621 0.23644 0.51560 0.25434 0.51572 0.25380 0.51566 0.25162 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 N C C 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 -0.003384 0.144405 0.308235 0.060122 0.397745 0.192888 0.487935 0.460865 -0.039116 -0.771853 -0.430671 -0.515385 -0.586263 -0.472447 -0.356149 -0.336878 -0.454077 -0.225188 -0.254961 -0.247484 0.245108 0.225981 0.238322 0.257609 0.244577 0.227582 0.261884 0.247348 0.230057 0.230475 0.232718 0.00000 8.24191988e-01 8.16842241e-01 -4.89816676e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0949 2.0762 -0.0001 2.9494 -97.4184 -103.1598 -122.1408 -8.7393 0.0017 -0.0024 10.1546 4.4132 -14.5678 -8.7393 0.0017 -0.0024 14.3996 22.9897 0.0208 28.9061 26.2650 0.0032 -4.8148 -4.5584 0.0037 -0.0017 -4735.8701 -1620.5304 -136.1592 -58.6986 -0.0565 -103.1324 0.0518 -0.1207 0.0919 -1141.5100 -1055.9734 -348.7364 0.0039 -0.0216 5.4675 0 -784.3647815 5.957E-9 9.182E-5 7.549723,3.2810891,-10.8308121,-6.4974632,0.0012962,-0.0017553 C01 [X(C19H11N1)] 0.824192 0.8168422 -0.000049 @ -0.000025362 0.000096788 -0.000000129 0.000146892 0.000085062 0.000000006 0.000129958 -0.000246412 0.000000054 -0.000086187 0.000150902 0.000000041 0.000150605 0.000023441 -0.000000130 -0.000065172 -0.000070627 0.000000009 -0.000302154 -0.000053637 -0.000000003 -0.000046797 0.000014871 0.000000146 -0.000013386 -0.000085136 0.000000057 -0.000116324 0.000030733 0.000000057 -0.000317393 0.000112446 0.000000021 0.000364113 0.000055318 -0.000000097 0.000141522 -0.000160593 0.000000068 0.000084859 0.000003623 0.000000128 0.000108846 0.000011450 -0.000000110 -0.000152436 0.000108009 0.000000071 0.000117192 0.000044647 -0.000000253 0.000107293 -0.000127652 -0.000000142 -0.000029532 0.000089615 0.000000073 -0.000077157 -0.000116729 0.000000117 -0.000059443 0.000007137 -0.000000210 0.000122883 0.000029794 -0.000000200 0.000073355 -0.000008387 0.000000174 -0.000114838 -0.000009752 0.000000036 0.000001734 -0.000028016 0.000000010 -0.000096377 0.000040013 0.000000274 0.000033327 0.000013670 -0.000000012 0.000003523 0.000014411 0.000000115 0.000016271 0.000059695 0.000000026 -0.000064668 -0.000016994 -0.000000135 -0.000035149 -0.000067688 -0.000000061 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290517 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C19H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9300.inp" -scrdir="/scratch/" chk=000290517-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290517 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 14 12 12 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 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 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 2 0 0 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 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| 0.000365 0.000092 0.003845 0.000965 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.156621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.0633658049 222 524 222 66 66 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901609 0.000000 4.332901 1.431326 0.000000 2.497869 1.434529 2.495290 0.000000 2.473311 1.448946 2.507942 2.469483 0.000000 5.188778 2.485435 1.454258 3.811113 2.883117 0.000000 3.801116 2.492041 2.899626 1.438394 3.796725 4.353386 0.000000 4.937533 2.854928 2.507404 4.288564 2.464609 1.453376 5.195503 0.000000 1.413510 2.486391 3.804821 1.441749 2.824204 4.970954 2.494776 5.125804 0.000000 3.743142 2.463820 2.880342 3.753504 1.401641 2.498470 4.954550 1.429235 4.225642 0.000000 5.168013 2.458566 1.443455 2.840337 3.802725 2.552607 2.469217 3.856390 4.282062 4.321836 0.000000 4.965391 2.837485 2.474206 2.467531 4.285978 3.820006 1.441845 4.980479 3.794509 5.145899 1.389188 0.000000 1.329111 2.486257 3.812321 2.795446 1.456462 4.338447 4.232605 3.816260 2.346828 2.508513 4.942249 5.105364 0.000000 4.264544 3.784405 4.324993 2.467983 4.936771 5.778318 1.425749 6.574780 2.851600 6.204448 3.786032 2.521178 5.044058 0.000000 6.604657 3.819221 2.536245 5.029488 4.314184 1.432714 5.292176 2.472731 6.292392 3.786379 3.029761 4.418476 5.770192 6.698326 0.000000 2.430553 3.773256 4.960454 2.465338 4.237932 6.240949 2.855643 6.511171 1.413743 5.639302 5.130963 4.296640 3.629702 2.456138 7.493112 0.000000 6.211158 4.290976 3.817919 5.724518 3.773626 2.494995 6.603417 1.436049 6.522810 2.486618 5.046290 6.275811 4.995125 7.995367 2.829487 7.919979 0.000000 3.734203 4.271915 5.163531 2.837412 5.106395 6.573014 2.459887 7.124858 2.455834 6.481819 4.928760 3.798843 4.802274 1.408226 7.661376 1.417102 8.560452 0.000000 7.566615 4.953835 3.813461 6.265256 5.142967 2.469223 6.649239 2.843600 7.437666 4.272809 4.427733 5.816089 6.574259 8.065056 1.398290 8.707358 2.441838 8.976047 0.000000 7.401023 5.150365 4.324532 6.564389 4.928874 2.870691 7.221848 2.464654 7.541909 3.765856 5.279975 6.626915 6.250322 8.645513 2.455060 8.900585 1.394587 9.381731 1.429557 0.000000 4.077091 3.462370 3.977729 4.635797 2.168424 3.486999 5.924870 2.184084 4.854893 1.097410 5.419162 6.214788 2.749446 7.103757 4.655241 6.244217 2.703621 7.232631 4.896481 4.094321 0.000000 6.240125 3.454029 2.200052 3.933988 4.698822 2.798920 3.449913 4.238582 5.375734 4.989166 1.093775 2.141080 5.934283 4.659882 2.716777 6.195030 5.210658 5.895226 4.061389 5.150002 6.073116 0.000000 5.936086 3.933885 3.465671 3.457898 5.382324 4.707615 2.189379 5.963051 4.677777 6.219471 2.157598 1.096400 6.169137 2.754461 5.074481 4.939584 7.197888 4.154788 6.460437 7.413322 7.295937 2.462256 0.000000 2.069197 3.477224 4.700597 3.894591 2.201329 4.981447 5.331578 4.166726 3.336078 2.742773 5.928966 6.181161 1.099148 6.109346 6.383637 4.497924 5.117345 5.764528 7.007023 6.465408 2.525366 6.875852 7.253162 0.000000 5.360631 4.669645 4.969902 3.460434 5.918497 6.411500 2.182410 7.357060 3.947796 7.127160 4.142951 2.760471 6.119273 1.096205 7.161792 3.449274 8.748644 2.177435 8.555310 9.274729 8.072692 4.830284 2.539189 7.192551 0.000000 7.088982 4.199543 2.781494 5.197740 4.982830 2.193456 5.156921 3.471491 6.567990 4.683654 2.710036 4.047648 6.413069 6.496030 1.094054 7.639971 3.923210 7.604628 2.149712 3.438001 5.627522 2.035125 4.496616 7.140480 6.799608 0.000000 2.619471 4.640749 5.918950 3.447688 4.847078 7.126158 3.949732 7.240165 2.157074 6.221587 6.192622 5.390409 3.942049 3.454651 8.431678 1.094216 8.609602 2.197423 9.593908 9.677773 6.676080 7.265925 6.022199 4.608360 4.363219 8.645427 0.000000 6.387078 4.911042 4.688471 6.313629 4.095129 3.481218 7.337765 2.183885 6.918150 2.697129 6.001881 7.162591 5.090617 8.687722 3.925905 8.331731 1.096457 9.114450 3.441803 2.166482 2.448617 6.251264 8.131809 4.973976 9.512416 5.019666 8.911956 0.000000 4.604574 5.367237 6.234602 3.932747 6.171071 7.654715 3.450801 8.219876 3.442745 7.555700 5.906567 4.688634 5.764662 2.171843 8.713244 2.175520 9.655333 1.095343 10.042303 10.472648 8.276096 6.821734 4.863242 6.669056 2.505525 8.606117 2.527953 10.200493 0.000000 8.617467 5.932798 4.697526 7.186609 6.215233 3.458611 7.430842 3.939150 8.418109 5.368346 5.078060 6.455552 7.654459 8.822411 2.163800 9.646953 3.430297 9.820171 1.095561 2.189130 5.973217 4.504169 6.964221 8.102098 9.215994 2.469494 10.567706 4.343213 10.865702 0.000000 8.358759 6.218864 5.419722 7.640493 5.900472 3.965805 8.316929 3.459675 8.578041 4.651235 6.350876 7.707864 7.159254 9.740394 3.441962 9.950675 2.166644 10.464552 2.191073 1.095200 4.793080 6.158418 8.470391 7.264816 10.367198 4.331984 10.699585 2.504797 11.556845 2.515947 0.000000 C19H11N 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,18,17,14,15,16,12,11,10,13,7,8,5,6,3,9,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s5s8;s3;s7s11;s1s5;s7;s6;s9;s8;s14s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8380518 0.2519077 0.1936877 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= 10153 NPrTT= 53103 LenC2= 9145 LenP2D= 30739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.172325153225 -784.241096446900 -0.068771293675 -784.310420439213 -0.069323992313 -784.301489491101 0.008930948111 -784.358038474330 -0.056548983228 -784.364144582540 -0.006106108211 -784.364748415058 -0.000603832517 -784.364835726713 -0.000087311656 -784.364841471642 -0.000005744929 -784.364779753906 0.000061717736 -784.364779562831 0.000000191075 -784.364779975556 -0.000000412725 -784.364780016440 -0.000000040884 -784.364780047441 -0.000000031001 -784.364780048817 -0.000000001376 -784.364780048970 -0.000000000153 -784.364780048974 -0.000000000004 -784.364780049005 -0.000000000031 -784.364780049 18 7.803477029682e+02 -4.506823116562e+03 1.599047267739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921887. 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= 24753 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= 1.07D-14 1.04D-09 XBig12= 2.19D+03 3.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.07D-14 1.04D-09 XBig12= 4.42D+02 4.94D+00. 93 vectors produced by pass 2 Test12= 1.07D-14 1.04D-09 XBig12= 4.00D+00 2.31D-01. 93 vectors produced by pass 3 Test12= 1.07D-14 1.04D-09 XBig12= 1.36D-03 3.42D-03. 82 vectors produced by pass 4 Test12= 1.07D-14 1.04D-09 XBig12= 1.68D-07 4.16D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.04D-09 XBig12= 2.37D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.04D-09 XBig12= 6.61D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.097 9.939 230.865 -0.014 -0.016 77.907 1037.898 59.354 572.586 -0.043 -0.047 120.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.300S 2018-04-12T08:36:04.000+02:00 -14.00110 -9.94252 -9.94139 -9.93135 -9.93020 -9.92911 -9.92873 -9.92708 -9.92535 -9.92412 -9.92018 -9.91820 -9.91734 -9.91701 -9.91671 -9.91661 -9.91641 -9.91462 -9.91423 -9.90922 -0.86769 -0.81218 -0.79135 -0.76492 -0.73961 -0.71163 -0.70350 -0.68943 -0.66738 -0.65188 -0.59997 -0.58208 -0.57732 -0.56907 -0.54465 -0.51819 -0.48894 -0.47786 -0.46854 -0.46555 -0.44173 -0.42485 -0.41791 -0.40478 -0.40095 -0.38612 -0.38583 -0.38054 -0.37836 -0.36334 -0.35972 -0.35243 -0.34539 -0.32831 -0.32437 -0.31934 -0.31034 -0.30434 -0.29506 -0.27795 -0.25920 -0.24845 -0.23626 -0.21534 -0.20544 -0.18634 -0.10562 -0.07131 -0.05654 -0.04653 -0.02049 -0.00961 0.04476 0.05622 0.08461 0.09364 0.10561 0.11030 0.11046 0.11231 0.12066 0.12534 0.13477 0.14416 0.14795 0.16257 0.16534 0.17161 0.18814 0.19398 0.20041 0.20391 0.20901 0.21856 0.22443 0.22880 0.23790 0.24554 0.24939 0.25177 0.26658 0.26766 0.26810 0.27329 0.27786 0.29305 0.29425 0.29993 0.30833 0.31855 0.32592 0.32624 0.33223 0.33578 0.34154 0.34450 0.34525 0.35071 0.35378 0.36067 0.36662 0.37147 0.37862 0.38069 0.38346 0.38410 0.39308 0.39424 0.39866 0.40779 0.40922 0.42786 0.42846 0.43105 0.43609 0.44305 0.45422 0.46220 0.47333 0.48532 0.49113 0.50073 0.51852 0.51944 0.53352 0.54469 0.55249 0.56936 0.57109 0.58857 0.59995 0.60536 0.61325 0.62233 0.63090 0.63331 0.64232 0.67333 0.67812 0.67891 0.69949 0.71204 0.71508 0.74733 0.77604 0.79819 0.81423 0.85845 0.87493 0.88264 0.91295 0.93053 0.94222 0.95077 0.95767 0.96917 0.97794 0.98899 0.99184 1.00972 1.01850 1.03659 1.05070 1.08898 1.11449 1.13284 1.15141 1.16648 1.17111 1.19101 1.22259 1.23363 1.24072 1.26787 1.29835 1.31254 1.35568 1.39322 1.42343 1.44585 1.49863 1.51714 22.23354 22.43683 22.48989 22.52150 22.55815 22.57689 22.59562 22.61079 22.62919 22.64106 22.67382 22.67993 22.71164 22.74644 22.75544 22.76979 22.78237 22.78581 22.82984 31.55645 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 N C C 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 -0.003386 0.144406 0.308233 0.060123 0.397746 0.192888 0.487934 0.460867 -0.039116 -0.771852 -0.430671 -0.515386 -0.586263 -0.472447 -0.356149 -0.336878 -0.454077 -0.225188 -0.254961 -0.247484 0.245108 0.225980 0.238322 0.257609 0.244577 0.227582 0.261884 0.247348 0.230057 0.230475 0.232718 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 N C C C C C C C C C C C C C C C C C C C -0.003386 0.144406 0.308233 0.060123 0.397746 0.192888 0.487934 0.460867 -0.039116 -0.526744 -0.204690 -0.277063 -0.328654 -0.227870 -0.128567 -0.074994 -0.206729 0.004869 -0.024485 -0.014766 0.00000 8.23733225e-01 -8.17306225e-01 4.88694578e-05 4.17097310e+02 9.93948836e+00 2.30865076e+02 -1.44829050e-02 -1.56392951e-02 7.79074510e+01 -6.5484 -0.0009 -0.0007 0.0006 7.7779 14.0131 63.2708 91.7091 154.9123 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 63.2596 91.7006 154.9123 189.3385 208.7040 213.8277 283.8013 309.1398 330.1623 373.6187 401.2391 459.7869 462.1486 479.0429 509.6702 512.8473 517.9197 518.0447 557.4073 558.7656 570.5437 609.6744 627.9709 689.4156 704.5305 711.9484 761.7530 767.1158 777.2316 782.2104 797.8348 843.6702 854.0336 860.7510 870.1956 881.9596 908.3019 925.6864 958.1591 969.4563 980.0094 980.5284 990.4523 994.2919 1018.1094 1037.1051 1069.0200 1103.8314 1133.0595 1163.7530 1176.9419 1178.6661 1201.4052 1229.6297 1240.5354 1262.4759 1294.9930 1317.9961 1321.1421 1368.3740 1400.3518 1403.4068 1414.0952 1422.9135 1433.0225 1442.3389 1446.7837 1466.8073 1490.2954 1518.5883 1547.1061 1574.5466 1591.4878 1604.1302 1622.8094 1625.2378 3093.9617 3119.3316 3124.3484 3126.6804 3128.7727 3134.9419 3149.0092 3151.6323 3161.6686 3168.2656 3170.8531 5.1683 4.2102 4.9849 4.0121 5.0381 4.2847 4.9962 4.3104 7.4097 5.7134 3.6001 5.7292 3.1823 6.2829 5.4603 3.4632 3.5242 7.6662 6.5230 3.4524 3.2781 7.0320 6.7986 6.1133 4.0147 3.1385 1.3206 6.1450 1.7476 1.5521 5.9912 4.7574 1.6752 2.5371 1.6275 5.8702 1.6986 1.5695 1.5796 1.5534 1.4337 5.9830 1.3961 1.3666 4.9959 2.3371 1.9654 2.9400 1.9295 1.4231 1.2189 1.1182 1.4844 1.7651 2.1052 1.8785 1.9546 2.4729 2.6853 2.2120 3.0788 3.2901 3.1869 6.5210 2.6882 3.5810 4.2549 4.6479 3.6555 3.9858 5.8664 7.3616 6.7778 6.6936 7.4271 6.4394 1.0908 1.0913 1.0865 1.0881 1.0872 1.0888 1.0930 1.0948 1.0961 1.0975 1.0972 0.0122 0.0209 0.0705 0.0847 0.1293 0.1154 0.2371 0.2427 0.4759 0.4699 0.3415 0.7136 0.4005 0.8495 0.8357 0.5367 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