Gaussian 09 GINC-KIMIK2019 CBGUSER 000241982 EM64L-G09RevD.01 18-Jan-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 300.2327999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13025.inp" -scrdir="/scratch/" chk=000241982.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 000241982 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 14 14 14 14 14 14 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 1 1 1 14.0030740 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 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 2 2 2 2 2 2 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 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 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 7 8 9 11 9 12 12 13 11 32 33 13 36 37 9 13 10 11 15 16 14 17 18 19 25 20 26 22 27 23 28 21 29 21 30 31 24 34 24 35 38 1.3773 1.3226 1.3854 1.355 1.3779 1.3608 1.3836 1.3688 1.3816 1.0128 1.0075 1.3696 1.0083 1.0095 1.4461 1.4503 1.4806 1.4764 1.4025 1.4036 1.4831 1.4072 1.4067 1.3978 1.0897 1.3968 1.0899 1.3965 1.0956 1.3964 1.0932 1.3985 1.0893 1.3993 1.0893 1.0889 1.3985 1.0886 1.3989 1.0883 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|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 A64 7 9 9 12 11 11 32 13 13 36 1 1 9 1 1 10 2 2 3 8 8 15 2 2 5 3 3 4 4 4 6 12 12 17 10 10 19 10 10 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 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 21 21 21 22 22 22 23 23 23 24 24 24 8 11 12 13 32 33 33 36 37 37 9 13 13 10 11 11 3 7 7 15 16 16 5 8 8 4 14 14 6 7 7 17 18 18 19 25 25 20 26 26 22 27 27 23 28 28 21 29 29 21 30 30 20 31 31 24 34 34 24 35 35 23 38 38 118.1505 117.5001 117.8315 118.4103 118.6938 119.9266 116.8596 120.6446 120.6109 118.6838 122.2982 121.1195 116.5822 118.9332 120.6146 120.452 118.9948 119.5451 121.458 119.9366 119.8022 120.2612 116.9314 121.87 121.1519 124.9999 117.8528 117.1473 117.5259 120.7172 121.7565 119.925 120.4868 119.5882 119.66 119.9482 120.389 119.6636 120.0264 120.3055 120.013 119.8224 120.1646 120.0251 119.915 120.0599 120.1935 119.8044 120.0016 120.19 119.8333 119.9759 120.029 120.0014 119.9687 120.1805 119.741 120.0786 120.1777 119.8048 120.0175 120.0155 119.9984 119.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 11 11 9 9 12 12 9 9 13 13 12 12 32 32 33 33 36 36 37 37 1 1 13 13 1 1 9 9 1 1 11 11 1 1 10 10 8 8 16 16 8 8 15 15 3 3 4 4 12 12 18 18 12 12 17 17 10 10 25 25 10 10 26 26 14 14 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 34 34 18 18 35 35 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 7 7 8 8 9 9 11 11 9 9 12 12 12 12 13 13 11 11 11 11 13 13 13 13 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 9 13 10 11 3 7 5 8 2 7 4 14 3 14 6 7 2 8 2 8 4 7 4 7 2 3 2 3 4 6 4 6 15 16 15 16 2 5 2 5 19 25 19 25 20 26 20 26 17 18 17 18 22 27 22 27 23 28 23 28 21 29 21 29 21 30 21 30 24 34 24 34 24 35 24 35 20 31 20 31 19 31 19 31 23 38 23 38 22 38 22 38 -0.634 179.4652 -179.9826 0.1942 -179.2273 1.2911 175.7898 -1.7524 -179.7143 -0.243 -0.0244 -179.9271 0.1938 -179.9029 179.6712 -0.0919 8.9762 -173.4628 164.3948 -18.0442 1.4065 -178.833 178.5354 -1.7041 -0.1105 -179.5789 179.7946 0.3262 179.7537 0.0008 -0.1526 -179.9055 -67.6885 112.3811 112.135 -67.7955 1.0449 -176.3946 -178.7756 3.785 -179.367 1.2397 0.5631 -178.8302 179.4452 -1.3268 -0.485 178.743 3.122 -176.8598 -176.7884 3.2298 179.999 -0.0607 -0.0191 179.9213 179.9875 -0.0493 0.0057 179.9689 -0.206 -179.9452 179.1846 -0.5547 0.0493 179.7025 -179.1765 0.4767 0.0164 -179.9962 -179.9237 0.0636 0.0104 179.9999 -179.9527 0.0367 -0.2274 -179.8957 179.5114 -0.157 0.3062 179.9747 -179.3465 0.3219 -0.0003 179.9975 -179.9876 0.0102 -0.0132 179.989 179.9974 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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= 14878 NPrTT= 77574 LenC2= 11984 LenP2D= 37938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.00982 0.01326 0.01458 0.01520 0.01636 0.01654 0.01691 0.01782 0.01827 0.01861 0.01882 0.01936 0.01968 0.02012 0.02061 0.02065 0.02069 0.02073 0.02080 0.02090 0.02098 0.02100 0.02104 0.02105 0.02107 0.02110 0.02114 0.02115 0.02121 0.02124 0.02129 0.02150 0.02786 0.03725 0.13936 0.15875 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16011 0.16039 0.16089 0.21993 0.22000 0.22001 0.22013 0.23441 0.23571 0.24164 0.24660 0.24982 0.24988 0.24995 0.24998 0.24999 0.25017 0.25078 0.25160 0.25539 0.28817 0.34169 0.34242 0.34441 0.34454 0.34803 0.34860 0.34889 0.34904 0.34930 0.34957 0.34995 0.35181 0.36231 0.37471 0.38368 0.41227 0.41608 0.41664 0.42077 0.44850 0.45107 0.45470 0.45527 0.45791 0.45802 0.45925 0.46008 0.46136 0.46343 0.46426 0.46540 0.46683 0.47479 0.48176 0.48966 0.50110 0.50934 0.51832 0.52481 0.53287 0.59399 RFO step: Lambda=-6.59605969D-07. 1 2 3 0.00240901 0.00000475 0.00000000 0.00000339 0.00000300 0.00000300 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 R41 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 A64 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 2.59517 2.55053 2.60448 2.56407 2.60156 2.57604 2.62211 2.56225 2.60432 1.92602 1.92101 2.58292 1.92222 1.92662 2.72107 2.73663 2.81184 2.77875 2.68693 2.69024 2.81033 2.68597 2.68487 2.66429 2.06883 2.66893 2.07145 2.66352 2.06754 2.66504 2.06673 2.67449 2.07045 2.67186 2.07051 2.07006 2.67624 2.07076 2.67493 2.07089 2.07149 2.06697 2.05394 2.03428 2.04727 2.04398 2.12635 2.10434 2.08590 2.06773 2.12867 2.13948 2.10008 2.04319 2.05576 2.07611 2.15104 2.07670 2.08487 2.12143 2.08199 2.12977 2.07058 2.02470 2.14104 2.11689 2.20714 2.04518 2.03086 2.09046 2.11297 2.07974 2.09439 2.10508 2.08371 2.10695 2.06951 2.10673 2.10352 2.09466 2.08341 2.09791 2.06074 2.12453 2.09861 2.06520 2.11938 2.09881 2.09037 2.09400 2.10010 2.08771 2.09530 2.08620 2.09886 2.09809 2.09823 2.09158 2.09337 2.09741 2.09224 2.09354 2.09049 2.09634 2.09636 0.01562 3.12463 -3.10803 0.05784 -3.13082 0.03156 -3.06328 0.04305 -3.10832 0.01203 -0.00313 3.13734 -0.00648 3.13623 -3.12844 0.00702 0.02524 -3.08162 3.02769 -0.07918 0.01091 -3.12466 3.10830 -0.02727 -0.06420 3.09873 3.10898 -0.01127 -3.10950 0.02599 0.00126 3.13675 -0.67596 2.42081 2.44023 -0.74619 -0.09155 3.01296 3.07573 -0.10295 3.11861 -0.02379 0.02031 -3.12209 -3.11004 -0.02951 -0.01299 3.06755 0.00202 -3.13941 -3.14058 0.00117 3.14110 -0.00038 -0.00065 3.14106 -3.14126 -0.00006 0.00049 -3.14150 -0.00986 3.13175 3.13256 -0.00902 -0.00480 3.12418 -3.08573 0.04325 0.00042 3.14148 -3.14129 -0.00024 -0.00009 3.14142 -3.14128 0.00023 -0.00821 -3.14048 3.13337 0.00110 0.01549 -3.13542 -3.11343 0.01884 -0.00001 3.14122 -3.14107 0.00016 -0.00015 -3.14139 3.14152 0.00029 0.00013 0.00012 0.00005 0.00000 -0.00002 0.00008 -0.00004 0.00006 0.00008 0.00003 0.00006 0.00003 0.00005 0.00001 -0.00005 0.00003 0.00023 0.00008 0.00005 0.00013 0.00002 0.00005 0.00004 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00002 0.00005 0.00002 0.00001 0.00005 0.00006 0.00000 -0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00006 -0.00009 0.00003 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00001 0.00001 0.00002 0.00001 0.00005 -0.00002 0.00006 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00012 0.00007 -0.00001 0.00006 0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00013 0.00001 0.00018 -0.00011 -0.00009 -0.00007 0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00004 0.00000 -0.00009 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00011 -0.00008 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00002 -0.00018 0.00020 0.00004 -0.00011 0.00007 0.00034 0.00014 -0.00049 -0.00004 0.00005 0.00001 0.00028 -0.00032 0.00008 0.00024 0.00005 -0.00033 -0.00001 -0.00002 0.00002 0.00007 -0.00007 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00020 -0.00016 -0.00003 -0.00002 0.00007 -0.00001 -0.00005 0.00006 -0.00001 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0.00125 0.00094 0.00015 -0.00016 0.00194 -0.00084 0.00221 -0.00057 0.00046 0.00078 0.00019 0.00051 0.00116 0.00119 0.00291 0.00293 0.00088 0.00149 -0.00089 -0.00028 -0.00010 -0.00018 -0.00013 -0.00021 0.00034 -0.00016 0.00036 -0.00014 -0.00074 -0.00086 0.00145 0.00133 -0.00003 -0.00015 0.00009 -0.00003 0.00003 0.00006 -0.00009 -0.00006 -0.00021 -0.00040 -0.00013 -0.00032 -0.00025 -0.00066 0.00025 -0.00016 -0.00005 0.00004 0.00007 0.00016 0.00005 0.00011 0.00002 0.00008 0.00033 0.00002 0.00051 0.00020 -0.00010 0.00021 0.00032 0.00063 0.00001 0.00003 -0.00008 -0.00005 -0.00001 -0.00003 -0.00006 -0.00009 0.00023 0.00007 0.00012 -0.00003 -0.00007 0.00013 -0.00008 0.00013 0.00011 0.00006 0.00012 0.00003 0.00010 0.00002 -0.00005 0.00001 0.00053 0.00017 0.00005 0.00017 0.00007 0.00007 0.00006 0.00006 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00008 0.00002 -0.00001 0.00001 0.00006 0.00007 0.00004 0.00008 0.00005 0.00003 0.00013 0.00013 0.00001 -0.00012 -0.00023 -0.00025 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-0.00008 0.00017 -0.00010 -0.00001 -0.00028 -0.00035 -0.00057 -0.00024 -0.00046 -0.00008 0.00001 0.00008 0.00017 0.00007 0.00012 0.00001 0.00007 0.00040 -0.00015 0.00067 0.00012 -0.00031 0.00024 -0.00009 0.00045 0.00001 0.00005 -0.00008 -0.00004 -0.00001 -0.00004 -0.00007 -0.00010 2.59540 2.55060 2.60459 2.56403 2.60149 2.57618 2.62203 2.56238 2.60443 1.92608 1.92113 2.58295 1.92231 1.92663 2.72102 2.73664 2.81237 2.77892 2.68698 2.69041 2.81039 2.68604 2.68493 2.66435 2.06881 2.66897 2.07146 2.66354 2.06755 2.66504 2.06676 2.67457 2.07048 2.67185 2.07052 2.07012 2.67631 2.07080 2.67501 2.07095 2.07152 2.06710 2.05407 2.03429 2.04716 2.04375 2.12611 2.10426 2.08579 2.06770 2.12882 2.13951 2.10005 2.04319 2.05606 2.07600 2.15087 2.07680 2.08483 2.12142 2.08212 2.12968 2.07058 2.02483 2.14111 2.11671 2.20719 2.04509 2.03090 2.09043 2.11304 2.07970 2.09439 2.10511 2.08368 2.10693 2.06948 2.10678 2.10355 2.09453 2.08351 2.09794 2.06059 2.12466 2.09862 2.06509 2.11947 2.09879 2.09044 2.09396 2.10002 2.08777 2.09533 2.08630 2.09880 2.09805 2.09823 2.09152 2.09343 2.09743 2.09218 2.09357 2.09046 2.09637 2.09636 0.01416 3.12285 -3.10762 0.05707 -3.12889 0.03000 -3.06405 0.04240 -3.11051 0.01340 -0.00497 3.13870 -0.00516 3.13437 -3.12916 0.00672 0.02553 -3.08146 3.02349 -0.08350 0.01161 -3.12437 3.10913 -0.02686 -0.06145 3.09790 3.11204 -0.01180 -3.10923 0.02668 0.00122 3.13714 -0.67879 2.41912 2.43864 -0.74663 -0.08963 3.01502 3.07639 -0.10215 3.11889 -0.02334 0.01949 -3.12273 -3.11027 -0.02984 -0.01208 3.06835 0.00097 -3.14058 -3.13876 0.00287 3.14111 -0.00052 -0.00052 3.14104 -3.14127 -0.00002 0.00036 -3.14157 -0.00968 3.13165 3.13255 -0.00930 -0.00515 3.12361 -3.08597 0.04280 0.00034 3.14149 -3.14121 -0.00006 -0.00002 3.14155 -3.14126 0.00031 -0.00782 -3.14063 3.13403 0.00123 0.01519 -3.13519 -3.11352 0.01929 0.00000 3.14127 -3.14115 0.00012 -0.00016 -3.14143 3.14146 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000035 0.009043 0.002409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523211e-06 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 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 7 8 9 11 9 12 12 13 11 32 33 13 36 37 9 13 10 11 15 16 14 17 18 19 25 20 26 22 27 23 28 21 29 21 30 31 24 34 24 35 38 1.3733 1.3497 1.3782 1.3568 1.3767 1.3632 1.3876 1.3559 1.3781 1.0192 1.0166 1.3668 1.0172 1.0195 1.4399 1.4482 1.488 1.4705 1.4219 1.4236 1.4872 1.4214 1.4208 1.4099 1.0948 1.4123 1.0962 1.4095 1.0941 1.4103 1.0937 1.4153 1.0956 1.4139 1.0957 1.0954 1.4162 1.0958 1.4155 1.0959 1.0962 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 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 A64 7 9 9 12 11 11 32 13 13 36 1 1 9 1 1 10 2 2 3 8 8 15 2 2 5 3 3 4 4 4 6 12 12 17 10 10 19 10 10 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 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 21 21 21 22 22 22 23 23 23 24 24 24 8 11 12 13 32 33 33 36 37 37 9 13 13 10 11 11 3 7 7 15 16 16 5 8 8 4 14 14 6 7 7 17 18 18 19 25 25 20 26 26 22 27 27 23 28 28 21 29 29 21 30 30 20 31 31 24 34 34 24 35 35 23 38 38 118.4289 117.6818 116.5555 117.3002 117.1114 121.8311 120.5699 119.5135 118.4722 121.9638 122.5834 120.3255 117.0663 117.7866 118.9522 123.2455 118.986 119.454 121.5489 119.2894 122.0266 118.6355 116.007 122.6724 121.289 126.4601 117.1802 116.3597 119.7745 121.0645 119.16 119.9997 120.6124 119.3879 120.7192 118.5741 120.7067 120.5227 120.0153 119.3706 120.2016 118.0717 121.7267 120.2414 118.3272 121.4315 120.2531 119.7693 119.9776 120.3268 119.6172 120.052 119.5303 120.2561 120.2115 120.2199 119.8387 119.9414 120.1727 119.8765 119.9509 119.7765 120.1112 120.1123 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 8 8 7 7 11 11 9 9 12 12 9 9 13 13 12 12 32 32 33 33 36 36 37 37 1 1 13 13 1 1 9 9 1 1 11 11 1 1 10 10 8 8 16 16 8 8 15 15 3 3 4 4 12 12 18 18 12 12 17 17 10 10 25 25 10 10 26 26 14 14 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 34 34 18 18 35 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 7 7 8 8 9 9 11 11 9 9 12 12 12 12 13 13 11 11 11 11 13 13 13 13 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 9 13 10 11 3 7 5 8 2 7 4 14 3 14 6 7 2 8 2 8 4 7 4 7 2 3 2 3 4 6 4 6 15 16 15 16 2 5 2 5 19 25 19 25 20 26 20 26 17 18 17 18 22 27 22 27 23 28 23 28 21 29 21 29 21 30 21 30 24 34 24 34 24 35 24 35 20 31 20 31 19 31 19 31 23 38 23 38 22 38 22 0.8952 179.0281 -178.0769 3.3142 -179.3829 1.808 -175.513 2.4668 -178.0937 0.6895 -0.1794 179.7561 -0.371 179.693 -179.2461 0.402 1.446 -176.5641 173.4736 -4.5364 0.6253 -179.0296 178.0923 -1.5626 -3.6782 177.5442 178.1316 -0.646 -178.1612 1.4891 0.0722 179.7225 -38.7299 138.7021 139.8147 -42.7534 -5.2452 172.63 176.2263 -5.8984 178.6831 -1.3633 1.1637 -178.8827 -178.1924 -1.6906 -0.7443 175.7575 0.1159 -179.8751 -179.942 0.067 179.9716 -0.0218 -0.0372 179.9693 -179.9811 -0.0035 0.0278 -179.9946 -0.5648 179.4358 179.4826 -0.5167 -0.2748 179.0024 -176.7991 2.4782 0.0239 179.9933 -179.9829 -0.0135 -0.005 179.9903 -179.9819 0.0134 -0.4707 -179.9363 179.5287 0.0631 0.8877 -179.6465 -178.3865 1.0794 -0.0008 179.9787 -179.9702 0.0093 -0.0087 -179.9882 179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2327999999998 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0.45331 0.89908 0.93445 0.78584 -0.08902 -0.26393 0.21457 1.17438 0.81396 0.75463 0.54201 0.93011 0.77301 0.91929 0.09548 0.21043 0.18452 1.17436 0.81398 0.75257 0.54143 0.92598 0.78345 0.91940 0.06007 0.24161 0.18649 1.17437 0.81396 0.75531 0.55643 0.94254 0.94063 0.73591 0.05819 0.16723 0.21638 1.17437 0.81398 0.75474 0.54582 0.92931 0.95093 0.74124 0.03130 0.19259 0.22433 1.17439 0.81412 0.75653 0.50870 0.92321 0.77539 0.92209 0.00845 0.23425 0.10328 1.17439 0.81412 0.75610 0.50953 0.92551 0.77353 0.92209 0.02988 0.21509 0.10311 1.17439 0.81414 0.75631 0.52282 0.94470 0.77266 0.90135 0.14647 0.21594 -0.01069 1.17438 0.81410 0.75427 0.51439 0.92723 0.93781 0.76032 -0.01942 0.12371 0.24729 1.17437 0.81410 0.75420 0.51306 0.93306 0.93083 0.76186 0.03801 0.06815 0.24728 1.17440 0.81412 0.75848 0.51030 0.94468 0.92054 0.74938 0.15237 -0.02393 0.23741 0.51667 0.22668 0.51694 0.22050 0.50974 0.20573 0.51254 0.21589 0.51846 0.24626 0.51845 0.24493 0.51854 0.24448 0.49045 0.18014 0.49629 0.17356 0.51961 0.25061 0.51999 0.25212 0.49198 0.18004 0.48983 0.16712 0.51959 0.25076 -5.3392 -1.1662 -0.5024 5.4881 -108.7795 -121.5154 -138.0955 -8.2751 0.9403 2.7974 14.0173 1.2814 -15.2987 -8.2751 0.9403 2.7974 -60.1068 -19.0037 7.6295 2.2382 25.1570 1.6854 -40.4330 -2.0462 -3.2570 -6.2571 -11480.1869 -1152.3899 -362.4688 81.6752 -18.8169 -110.1540 -75.0738 2.7716 -79.8101 -2383.0552 -2337.7575 -352.3242 70.3408 16.4979 20.1633 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 0 300.2327999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858523 0.000000 3.719808 2.373544 0.000000 3.684921 4.183475 2.455948 0.000000 3.688310 2.319520 4.692267 6.295282 0.000000 2.807730 4.858856 4.188399 2.355257 6.365240 0.000000 1.373307 2.434054 2.458264 2.441719 4.092207 2.427816 0.000000 1.349685 2.481410 4.167408 4.780586 2.483238 4.156991 2.339323 0.000000 2.467629 1.378231 1.376684 2.805603 3.578424 3.714692 1.439928 2.791475 0.000000 2.430661 3.847329 5.654135 6.097927 3.005268 5.048099 3.693738 1.487961 4.278789 0.000000 2.430091 1.356845 3.598193 4.960909 1.378147 5.014241 2.717395 1.470454 2.340523 2.602937 0.000000 4.112336 3.594791 1.363183 1.387559 5.884159 3.603838 2.739573 4.910838 2.330561 6.357875 4.670650 0.000000 2.447746 3.729097 2.821624 1.355885 5.537224 1.366822 1.448164 3.672123 2.463379 4.877290 4.163699 2.342976 0.000000 5.599227 4.806838 2.433515 2.443236 7.124665 4.798373 4.226643 6.369330 3.686417 7.828678 6.002625 1.487162 3.683188 0.000000 2.926596 4.932263 6.485196 6.505346 4.232653 5.035599 4.271141 2.511134 5.140717 1.421864 3.784008 6.995375 5.194662 8.478671 0.000000 3.646499 4.478475 6.504517 7.205416 3.074834 6.274632 4.803022 2.547037 5.161620 1.423612 3.175864 7.338173 6.044893 8.770345 2.447140 0.000000 6.443530 5.015216 2.820582 3.746985 7.265469 6.079551 5.097489 6.987312 4.197253 8.473307 6.333790 2.519061 4.859840 1.421356 9.267363 9.288746 0.000000 6.425112 6.083733 3.736188 2.826817 8.391101 4.997888 5.089897 7.371151 4.856128 8.778182 7.196480 2.526294 4.182656 1.420773 9.284264 9.795193 2.453731 0.000000 4.296534 6.225459 7.874957 7.861233 5.194541 6.239465 5.657295 3.812506 6.520580 2.461208 4.993066 8.390184 6.530921 9.875334 1.409881 2.824681 10.665910 10.659083 0.000000 4.814932 5.875523 7.892335 8.448766 4.309530 7.273454 6.068612 3.837240 6.538496 2.462451 4.552916 8.678389 7.224177 10.127370 2.822536 1.412335 10.685989 11.106642 2.444315 0.000000 5.084179 6.628742 8.500378 8.744737 5.230615 7.267744 6.434123 4.336659 7.126354 2.849287 5.310522 9.150272 7.441401 10.631368 2.449778 2.451601 11.317446 11.505665 1.415281 1.413889 0.000000 7.829669 6.393599 4.230053 4.897279 8.610727 7.252314 6.473106 8.396572 5.606717 9.882323 7.724357 3.813144 6.114189 2.454066 10.664719 10.687548 1.409476 2.827657 12.065285 12.086972 12.725650 0.000000 7.815438 7.261476 4.888245 4.237093 9.578781 6.375415 6.468048 8.718915 6.115616 10.145364 8.445835 3.818881 5.592923 2.454742 10.680242 11.130646 2.828610 1.410276 12.060115 12.460648 12.893903 2.449571 0.000000 8.436370 7.398164 5.090084 5.098136 9.680593 7.383409 7.063920 9.175707 6.433393 10.645912 8.680723 4.324438 6.425026 2.837290 11.311382 11.538833 2.449819 2.449333 12.710180 12.913762 13.459855 1.416203 1.415513 0.000000 2.663658 4.954566 6.191001 5.929326 4.678987 4.339240 3.898831 2.694633 4.924183 2.170088 4.005096 6.542305 4.620840 8.003146 1.094776 3.434049 8.885468 8.707635 2.182352 3.917202 3.446005 10.256534 10.103975 10.811119 0.000000 3.946875 4.157559 6.251556 7.233995 2.685167 6.608901 4.889665 2.778830 4.988567 2.188490 2.964980 7.195109 6.196630 8.560515 3.443996 1.096165 8.948194 9.662794 3.919579 2.171376 3.438921 10.321286 10.946423 11.247857 4.342932 0.000000 6.151772 4.306063 2.433644 4.071300 6.457403 6.279312 4.880942 6.495854 3.744153 7.972643 5.658737 2.699125 4.962469 2.163536 8.872207 8.690794 1.094097 3.433589 10.254605 10.100278 10.814898 2.192158 3.922350 3.452304 8.587382 8.279207 0.000000 6.122909 6.282321 4.064599 2.440997 8.531607 4.288077 4.872141 7.208787 4.956023 8.538378 7.254655 2.715618 3.727001 2.165487 8.908298 9.624531 3.435111 1.093668 10.247113 10.874456 11.163885 3.921069 2.189434 3.449554 8.265651 9.593701 4.319213 0.000000 4.973043 7.090536 8.596960 8.359021 6.169672 6.558310 6.303199 4.683272 7.275570 3.450659 5.913000 9.003030 7.019559 10.475944 2.173044 3.920312 11.342466 11.166606 1.095637 3.438418 2.180143 12.726018 12.570642 13.295827 2.512949 5.015106 10.994814 10.678297 0.000000 5.752065 6.538470 8.623031 9.317597 4.812436 8.230864 6.946566 4.717753 7.302168 3.451450 5.244681 9.472636 8.132931 10.891643 3.918020 2.173632 11.373441 11.912155 3.439045 1.095665 2.179713 12.759855 13.242331 13.636435 5.012591 2.491781 10.736255 11.724101 4.346628 0.000000 6.151598 7.710971 9.595232 9.793277 6.222117 8.226070 7.509705 5.432046 8.221516 3.944712 6.383958 10.232569 8.476526 11.715251 3.442754 3.444300 12.411687 12.569249 2.182960 2.181228 1.095430 13.819622 13.961919 14.545732 4.353271 4.342039 11.908500 12.200798 2.514680 2.513859 0.000000 4.477277 2.457631 4.716301 6.626536 1.019208 7.012135 4.637999 3.386860 3.828984 4.023399 2.053851 6.010712 6.046614 7.108505 5.233506 4.024689 7.049278 8.447380 6.187367 5.211309 6.182136 8.330496 9.541493 9.494685 5.630536 3.501803 6.143532 8.714559 7.150596 5.605098 7.141014 0.000000 4.033904 3.259149 5.618252 7.034635 1.016553 6.815769 4.708616 2.707909 4.424231 2.688508 2.100106 6.750824 6.146801 8.044488 3.830049 2.493520 8.247878 9.272036 4.575342 3.539859 4.460426 9.603665 10.495687 10.648650 4.445159 2.251176 7.460496 9.344583 5.561568 4.006482 5.391947 1.768061 0.000000 8.565678 6.832603 4.870588 5.872287 8.938846 8.222108 7.239177 9.004337 6.227762 10.486023 8.187048 4.690893 7.028181 3.446035 11.345467 11.208075 2.173559 3.923455 12.738435 12.618325 13.330927 1.095798 3.442748 2.180717 10.994962 10.767684 2.530129 5.016849 13.442582 13.237690 14.425172 8.540975 9.948304 0.000000 8.542275 8.229182 5.863007 4.876026 10.543140 6.810583 7.230867 9.532409 7.026527 10.922555 9.366651 4.698969 6.209515 3.446781 11.371058 11.948875 3.924480 2.174745 12.729426 13.247540 13.614582 3.442990 1.095870 2.180257 10.740992 11.812609 5.018195 2.526546 13.180183 14.053396 14.666068 10.553014 11.436438 4.348718 0.000000 3.824673 5.754074 4.774709 2.557946 7.360342 1.017194 3.353289 5.173874 4.527472 6.037425 6.001062 3.934255 2.067053 4.891556 5.945346 7.255915 6.263889 4.795031 7.088123 8.215162 8.151202 7.305832 6.096679 7.239740 5.198039 7.593511 6.628017 3.921918 7.317993 9.169956 9.072770 7.977543 7.829311 8.333828 6.378024 0.000000 2.423422 4.948651 4.756913 3.267742 6.108288 1.019521 2.585033 3.724962 4.009957 4.364462 4.822844 4.399754 2.058223 5.694310 4.189852 5.599766 6.913308 5.989162 5.316360 6.482381 6.371611 8.142549 7.376368 8.348480 3.499404 6.056323 7.005096 5.304825 5.596578 7.462065 7.295191 6.866691 6.418620 9.077439 7.828554 1.781039 0.000000 9.532525 8.441709 6.159713 6.167562 10.706007 8.425803 8.160103 10.264473 7.512642 11.736914 9.739510 5.420622 7.503411 3.933475 12.406350 12.616596 3.442523 3.442329 13.805686 13.995737 14.553544 2.182863 2.182253 1.096186 11.899702 12.304114 4.361795 4.358673 14.387125 14.706261 15.639938 10.476872 11.683791 2.513066 2.512587 8.230020 9.402674 0.000000 0.7815485 0.0999380 0.0898019 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= 247 247 247 247 247 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 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= 14878 NPrTT= 77574 LenC2= 11976 LenP2D= 37892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1021.19693194994 -1021.25493292600 -0.058000976062 -1021.45710204787 -0.202169121873 -1021.47542413796 -0.018322090089 -1021.50856443409 -0.033140296135 -1021.51424767304 -0.005683238946 -1021.51476498681 -0.000517313768 -1021.51479452262 -0.000029535816 -1021.51480654976 -0.000012027136 -1021.51489940150 -0.000092851737 -1021.51489928977 0.000000111732 -1021.51489972557 -0.000000435804 -1021.51489983664 -0.000000111069 -1021.51489986891 -0.000000032275 -1021.51489986984 -0.000000000929 -1021.51489986993 -0.000000000085 -1021.51489986989 0.000000000033 -1021.51489986992 -0.000000000023 -1021.51489987 18 1.017109707148e+03 -5.971816188131e+03 2.136001138647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10059204e+00 -4.58837173e-01 -1.97669505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 7 7 7 7 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 1 1 1 0.013489839 -0.014962920 -0.003162067 0.002618796 -0.001055005 0.001060411 -0.001728011 0.007377276 0.000439442 -0.004299052 -0.004039935 -0.000490414 0.001358010 -0.004916112 -0.006387998 -0.004559700 0.006108869 0.000974856 0.006085346 -0.001249683 -0.000524371 -0.006224059 0.019170577 0.002188702 0.001215902 -0.003438196 -0.001028351 0.010155787 0.002819474 -0.000045042 0.006173886 -0.002684654 0.004976921 -0.011786981 -0.002614583 0.000091510 0.011465679 0.001361333 -0.000250414 -0.013140689 -0.001695338 -0.000108185 0.002314768 -0.003336658 -0.006143410 0.001360255 0.004421095 0.005619970 -0.005516062 0.011790165 0.001132564 -0.001980929 -0.011570229 -0.001051328 -0.004477639 -0.004223962 -0.009438533 -0.006500202 0.001797100 0.009459459 -0.010965597 -0.001275441 0.000054564 0.001340390 0.008833401 0.000988254 0.004492416 -0.007439157 -0.000886333 0.012320618 0.001306589 0.000080218 0.002615060 -0.000319430 -0.002581909 0.001896350 0.001509631 0.002935685 -0.001942372 -0.003154145 -0.000415967 -0.002900017 0.001007207 0.000204272 -0.002081955 -0.001397329 -0.003541587 -0.002415951 0.000613548 0.003567321 -0.004578757 -0.000523077 -0.000100430 0.007420592 0.003952119 0.001753779 -0.011184022 -0.003278628 0.000929246 0.001891522 0.004403060 0.000515071 0.003266740 -0.003925470 -0.000501483 0.009401493 -0.002826383 -0.000291728 -0.009530005 0.002771133 -0.000064897 0.004928549 0.000683759 0.000042201 0.019170577 0.005497323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.52173460589 -1021.52367472028 -0.001940114385 -1021.52367208923 0.000002631047 -1021.52368045952 -0.000008370295 -1021.52368539711 -0.000004937584 -1021.52382151667 -0.000136119563 -1021.52382171780 -0.000000201127 -1021.52382162557 0.000000092226 -1021.52382184498 -0.000000219411 -1021.52382185514 -0.000000010158 -1021.52382185576 -0.000000000617 -1021.52382185578 -0.000000000025 -1021.52382185578 0.000000000002 -1021.52382186 13 1.016577753289e+03 -5.961663409047e+03 2.131194082135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V -14.028837 -14.025779 -14.024185 -14.002218 -13.991750 -13.984230 -10.000974 -9.993218 -9.975563 -9.970413 -9.965782 -9.947667 -9.935826 -9.924436 -9.923378 -9.922568 -9.921731 -9.920036 -9.905613 -9.901025 -9.897743 -9.896914 -9.894109 -9.892190 -0.929220 -0.900110 -0.868909 -0.856897 -0.822493 -0.791999 -0.782684 -0.767062 -0.726145 -0.697472 -0.690774 -0.668585 -0.664166 -0.623941 -0.616005 -0.584206 -0.565688 -0.558645 -0.543091 -0.534743 -0.518019 -0.511684 -0.506190 -0.481291 -0.475309 -0.455016 -0.445085 -0.440867 -0.437451 -0.420861 -0.415932 -0.407153 -0.397393 -0.389619 -0.387432 -0.380696 -0.370965 -0.366352 -0.361402 -0.345176 -0.336382 -0.325784 -0.317900 -0.311887 -0.308376 -0.299517 -0.288354 -0.278645 -0.259618 -0.249968 -0.244269 -0.240098 -0.218276 -0.217822 -0.215988 -0.209202 -0.195509 -0.185026 -0.104745 -0.070980 -0.057406 -0.054377 -0.032273 -0.022432 -0.001942 0.037032 0.062684 0.065072 0.082220 0.086322 0.104478 0.108763 0.110033 0.113765 0.120703 0.128171 0.137302 0.137616 0.140509 0.144193 0.148713 0.157405 0.162246 0.170885 0.183055 0.189462 0.194189 0.197474 0.200033 0.203425 0.210410 0.219359 0.223064 0.231324 0.234248 0.241605 0.251122 0.259833 0.262001 0.266186 0.270639 0.280861 0.284466 0.286845 0.292869 0.294958 0.299953 0.322398 0.323163 0.328564 0.331009 0.339209 0.340244 0.343051 0.343932 0.351210 0.357779 0.360218 0.365457 0.367565 0.371479 0.374368 0.374779 0.378926 0.387727 0.393194 0.398095 0.400871 0.401578 0.406012 0.415733 0.416858 0.420967 0.423308 0.427504 0.432110 0.437006 0.441314 0.446985 0.458997 0.465791 0.469529 0.473971 0.478300 0.486755 0.496218 0.500850 0.502528 0.521177 0.533062 0.547001 0.559946 0.572422 0.573671 0.585266 0.591961 0.602306 0.611620 0.619518 0.623757 0.629485 0.638499 0.644877 0.650894 0.663082 0.676722 0.681035 0.690811 0.709117 0.722252 0.731947 0.734731 0.744160 0.752135 0.773443 0.784993 0.796367 0.805716 0.817353 0.846891 0.868899 0.897497 0.900788 0.913803 0.920946 0.947542 0.953995 0.959557 0.975049 0.979649 0.998129 1.007248 1.016193 1.019881 1.028517 1.039576 1.070878 1.077296 1.088601 1.107941 1.120171 1.140600 1.150345 1.159118 1.168581 1.196107 1.215910 1.226628 1.247458 1.299124 1.317989 1.354148 1.367787 1.446742 1.465901 1.482090 1.507790 1.516087 1.553589 1.572289 22.272262 22.346785 22.415192 22.473836 22.520761 22.538554 22.562293 22.570979 22.587668 22.613364 22.619075 22.661860 22.676325 22.685088 22.697323 22.704951 22.761858 22.790675 31.465748 31.475313 31.538187 31.549726 31.580945 31.604931 22.045425 22.045223 22.045402 22.045052 22.045070 22.044478 15.956320 15.954987 15.954302 15.955472 15.953897 15.951970 15.953768 15.954503 15.955822 15.956097 15.955756 15.954534 15.953468 15.956175 15.955687 15.955638 15.954318 15.954195 1.773552 1.846201 1.967083 1.958009 1.981439 1.565928 2.117216 1.510912 1.719123 1.652957 1.611044 1.723967 1.618279 1.774148 1.756400 1.682300 1.530613 1.559408 1.529104 1.490266 1.459983 1.541873 1.564091 1.181306 1.466494 1.527337 1.478557 1.413996 1.660459 1.229544 1.497424 1.274355 1.454255 1.323913 1.348251 1.501369 1.215274 1.382371 1.194440 1.097594 1.130769 1.438856 1.328595 1.167520 1.447547 1.469670 1.368232 1.291600 1.845375 1.723710 1.353101 1.438280 1.902490 1.232784 1.383935 1.709079 1.492794 1.926148 1.716734 1.715995 1.559659 1.397804 1.616826 1.577253 1.737508 1.976762 1.470169 1.443207 1.598257 1.277942 1.476541 1.801915 1.284320 1.233155 1.196507 1.260167 1.533405 1.707420 1.117888 1.514882 1.314973 1.446152 1.557984 1.452862 1.689101 1.909732 1.964202 1.594374 1.303927 1.955601 1.358079 1.686239 1.077786 1.337027 1.366866 1.306483 1.651005 1.277719 1.358767 1.559230 1.387096 1.384141 2.108345 1.430987 1.814531 1.477230 1.592565 1.522894 1.414429 2.234455 1.475073 1.865881 1.689266 2.297020 1.473330 1.650218 1.661539 1.636471 1.843035 1.879066 1.626797 1.527708 1.770015 1.642520 2.003277 1.748640 1.704939 1.637988 1.723504 2.077154 2.229014 2.022237 2.120287 1.598254 1.957299 2.095536 2.293081 2.200411 2.473484 1.867420 2.307726 2.212476 2.066592 2.178601 2.052794 1.834707 1.751121 2.074589 2.384386 2.301101 1.768319 2.711719 1.991428 2.328641 2.901742 2.420906 2.928705 3.047087 2.313413 2.027148 2.543850 2.236215 2.717040 2.611176 2.013954 2.252223 2.394623 2.183101 2.556912 2.567127 2.180738 2.256480 2.107952 2.291097 2.397704 2.339167 2.335407 2.728795 2.347429 2.457344 2.763641 2.810511 2.938256 2.844755 2.803909 2.759122 2.901710 2.856195 2.982259 2.984269 2.746911 2.927108 2.897900 2.736772 3.095951 2.911064 3.042549 2.771734 2.898797 2.685216 2.820677 2.622947 2.505212 2.541893 2.557132 2.978526 2.586960 2.967408 2.796920 2.780158 2.740365 3.642727 2.846145 3.476933 3.811933 2.976334 3.256764 3.727952 4.212988 4.188263 57.412062 57.411007 57.414658 57.412324 57.411237 57.406335 57.403582 57.405466 57.406613 57.400407 57.399297 57.396200 57.390671 57.389273 57.397483 57.392367 57.380546 57.380854 80.070710 80.071966 80.069028 80.072545 80.067188 80.068827 1.016577753289D+03 PT3401.400S 2018-01-18T20:58:26.000+01:00 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 32 33 34 35 36 37 38 N N N N N N 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 H H H 0.036563 0.013621 -0.009875 -0.074852 -0.599159 -0.608784 -0.141859 -0.070395 -0.061824 0.295980 0.034727 -0.136581 0.105128 0.320533 -0.397811 -0.399346 -0.360954 -0.358602 -0.220411 -0.223361 -0.238092 -0.234070 -0.234911 -0.237765 0.256646 0.262560 0.284533 0.271566 0.235282 0.236613 0.236978 0.329417 0.330155 0.229777 0.227890 0.327974 0.343055 0.229654 0.00000 -13.98423 -10.00097 -9.99322 -9.97556 -9.97041 -9.96578 -9.94767 -9.93583 -9.92444 -9.92338 -9.92257 -9.92173 -9.92004 -9.90561 -9.90102 -9.89774 -9.89691 -9.89411 -9.89219 -0.92922 -0.90011 -0.86891 -0.85690 -0.82249 -0.79200 -0.78268 -0.76706 -0.72614 -0.69747 -0.69077 -0.66858 -0.66417 -0.62394 -0.61601 -0.58421 -0.56569 -0.55864 -0.54309 -0.53474 -0.51802 -0.51168 -0.50619 -0.48129 -0.47531 -0.45502 -0.44508 -0.44087 -0.43745 -0.42086 -0.41593 -0.40715 -0.39739 -0.38962 -0.38743 -0.38070 -0.37096 -0.36635 -0.36140 -0.34518 -0.33638 -0.32578 -0.31790 -0.31189 -0.30838 -0.29952 -0.28835 -0.27865 -0.25962 -0.24997 -0.24427 -0.24010 -0.21828 -0.21782 -0.21599 -0.20920 -0.19551 -0.18503 -0.10475 -0.07098 -0.05741 -0.05438 -0.03227 -0.02243 -0.00194 0.03703 0.06268 0.06507 0.08222 0.08632 0.10448 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0.000013789 -0.000004073 0.000007157 300.2327999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000241982 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23555.inp" -scrdir="/scratch/" chk=000241982-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 000241982 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 14 14 14 14 14 14 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 1 1 1 14.0030740 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 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 2 2 2 2 2 2 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 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| 0.000258 0.000067 0.020685 0.005690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.767506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.3677637782 268 632 268 82 82 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 0 300.2327999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858523 0.000000 3.719808 2.373543 0.000000 3.684921 4.183474 2.455948 0.000000 3.688310 2.319521 4.692266 6.295282 0.000000 2.807731 4.858856 4.188399 2.355257 6.365241 0.000000 1.373307 2.434053 2.458263 2.441719 4.092207 2.427817 0.000000 1.349684 2.481410 4.167407 4.780586 2.483238 4.156991 2.339323 0.000000 2.467630 1.378231 1.376683 2.805603 3.578424 3.714692 1.439927 2.791476 0.000000 2.430661 3.847330 5.654135 6.097927 3.005268 5.048099 3.693738 1.487961 4.278789 0.000000 2.430090 1.356845 3.598193 4.960908 1.378147 5.014240 2.717394 1.470453 2.340523 2.602938 0.000000 4.112337 3.594791 1.363184 1.387559 5.884159 3.603838 2.739574 4.910838 2.330561 6.357875 4.670650 0.000000 2.447746 3.729096 2.821624 1.355885 5.537224 1.366822 1.448164 3.672123 2.463379 4.877290 4.163699 2.342976 0.000000 5.599227 4.806837 2.433516 2.443236 7.124664 4.798373 4.226643 6.369330 3.686417 7.828678 6.002624 1.487161 3.683187 0.000000 2.926596 4.932263 6.485196 6.505346 4.232653 5.035599 4.271141 2.511134 5.140718 1.421864 3.784008 6.995376 5.194662 8.478671 0.000000 3.646499 4.478474 6.504517 7.205416 3.074833 6.274632 4.803021 2.547037 5.161620 1.423612 3.175864 7.338173 6.044893 8.770345 2.447140 0.000000 6.443530 5.015215 2.820582 3.746985 7.265468 6.079551 5.097489 6.987312 4.197252 8.473307 6.333789 2.519061 4.859840 1.421357 9.267363 9.288745 0.000000 6.425113 6.083733 3.736189 2.826818 8.391101 4.997888 5.089897 7.371152 4.856127 8.778182 7.196480 2.526293 4.182656 1.420773 9.284264 9.795193 2.453731 0.000000 4.296534 6.225459 7.874957 7.861233 5.194541 6.239465 5.657295 3.812506 6.520580 2.461208 4.993066 8.390184 6.530921 9.875334 1.409881 2.824681 10.665909 10.659083 0.000000 4.814932 5.875523 7.892334 8.448766 4.309530 7.273454 6.068612 3.837240 6.538496 2.462451 4.552916 8.678389 7.224177 10.127370 2.822536 1.412335 10.685989 11.106642 2.444315 0.000000 5.084179 6.628742 8.500378 8.744736 5.230615 7.267744 6.434122 4.336659 7.126355 2.849286 5.310522 9.150272 7.441401 10.631368 2.449778 2.451602 11.317445 11.505665 1.415282 1.413889 0.000000 7.829669 6.393599 4.230054 4.897280 8.610727 7.252314 6.473106 8.396573 5.606717 9.882324 7.724358 3.813144 6.114189 2.454067 10.664720 10.687548 1.409476 2.827657 12.065285 12.086972 12.725650 0.000000 7.815439 7.261475 4.888245 4.237093 9.578781 6.375415 6.468048 8.718915 6.115616 10.145364 8.445835 3.818881 5.592922 2.454743 10.680242 11.130646 2.828610 1.410276 12.060115 12.460648 12.893902 2.449572 0.000000 8.436371 7.398164 5.090085 5.098137 9.680593 7.383409 7.063920 9.175707 6.433393 10.645912 8.680723 4.324438 6.425026 2.837290 11.311382 11.538833 2.449820 2.449332 12.710181 12.913762 13.459855 1.416204 1.415513 0.000000 2.663657 4.954565 6.191000 5.929325 4.678987 4.339240 3.898831 2.694633 4.924183 2.170088 4.005096 6.542305 4.620840 8.003146 1.094776 3.434049 8.885468 8.707635 2.182352 3.917202 3.446005 10.256534 10.103974 10.811119 0.000000 3.946875 4.157558 6.251555 7.233995 2.685167 6.608901 4.889665 2.778829 4.988567 2.188490 2.964980 7.195109 6.196630 8.560514 3.443996 1.096166 8.948193 9.662793 3.919579 2.171376 3.438921 10.321285 10.946423 11.247857 4.342931 0.000000 6.151772 4.306063 2.433644 4.071300 6.457403 6.279312 4.880942 6.495853 3.744153 7.972644 5.658737 2.699125 4.962469 2.163536 8.872207 8.690793 1.094096 3.433589 10.254605 10.100278 10.814898 2.192158 3.922350 3.452304 8.587381 8.279207 0.000000 6.122909 6.282321 4.064600 2.440997 8.531607 4.288077 4.872142 7.208787 4.956023 8.538378 7.254655 2.715617 3.727001 2.165487 8.908298 9.624531 3.435111 1.093669 10.247113 10.874457 11.163885 3.921069 2.189433 3.449554 8.265651 9.593701 4.319213 0.000000 4.973043 7.090536 8.596959 8.359021 6.169672 6.558310 6.303199 4.683272 7.275571 3.450659 5.913000 9.003031 7.019559 10.475944 2.173044 3.920312 11.342466 11.166606 1.095636 3.438418 2.180143 12.726019 12.570642 13.295828 2.512949 5.015106 10.994814 10.678297 0.000000 5.752064 6.538469 8.623031 9.317596 4.812436 8.230864 6.946566 4.717752 7.302168 3.451450 5.244681 9.472636 8.132931 10.891643 3.918020 2.173632 11.373441 11.912155 3.439046 1.095664 2.179713 12.759855 13.242330 13.636435 5.012591 2.491781 10.736255 11.724101 4.346628 0.000000 6.151598 7.710971 9.595232 9.793277 6.222117 8.226071 7.509705 5.432046 8.221517 3.944713 6.383958 10.232570 8.476526 11.715251 3.442755 3.444300 12.411688 12.569249 2.182961 2.181228 1.095430 13.819623 13.961919 14.545733 4.353271 4.342039 11.908501 12.200798 2.514680 2.513860 0.000000 4.477276 2.457632 4.716301 6.626535 1.019207 7.012135 4.637999 3.386859 3.828984 4.023399 2.053851 6.010712 6.046614 7.108505 5.233505 4.024689 7.049278 8.447380 6.187367 5.211309 6.182135 8.330496 9.541493 9.494686 5.630535 3.501802 6.143532 8.714559 7.150595 5.605097 7.141014 0.000000 4.033904 3.259149 5.618251 7.034634 1.016552 6.815769 4.708616 2.707909 4.424231 2.688509 2.100106 6.750825 6.146801 8.044488 3.830049 2.493519 8.247878 9.272036 4.575342 3.539859 4.460426 9.603665 10.495687 10.648650 4.445159 2.251176 7.460496 9.344583 5.561568 4.006482 5.391947 1.768061 0.000000 8.565678 6.832602 4.870588 5.872286 8.938846 8.222108 7.239176 9.004336 6.227762 10.486023 8.187048 4.690892 7.028180 3.446034 11.345466 11.208074 2.173558 3.923454 12.738435 12.618325 13.330926 1.095797 3.442748 2.180717 10.994961 10.767683 2.530129 5.016849 13.442582 13.237689 14.425172 8.540975 9.948303 0.000000 8.542275 8.229182 5.863008 4.876027 10.543140 6.810583 7.230867 9.532409 7.026527 10.922556 9.366651 4.698969 6.209516 3.446782 11.371059 11.948875 3.924480 2.174745 12.729426 13.247541 13.614583 3.442990 1.095870 2.180257 10.740992 11.812609 5.018195 2.526546 13.180184 14.053396 14.666069 10.553014 11.436438 4.348717 0.000000 3.824674 5.754073 4.774709 2.557947 7.360342 1.017194 3.353290 5.173875 4.527472 6.037425 6.001062 3.934255 2.067053 4.891556 5.945346 7.255915 6.263890 4.795031 7.088123 8.215162 8.151202 7.305833 6.096679 7.239741 5.198039 7.593511 6.628017 3.921918 7.317994 9.169956 9.072771 7.977543 7.829311 8.333828 6.378025 0.000000 2.423422 4.948651 4.756913 3.267742 6.108288 1.019521 2.585033 3.724962 4.009957 4.364462 4.822843 4.399754 2.058223 5.694310 4.189852 5.599765 6.913308 5.989162 5.316359 6.482381 6.371610 8.142549 7.376368 8.348480 3.499403 6.056323 7.005095 5.304825 5.596578 7.462064 7.295191 6.866690 6.418620 9.077438 7.828555 1.781039 0.000000 9.532525 8.441709 6.159713 6.167561 10.706006 8.425803 8.160103 10.264473 7.512642 11.736914 9.739510 5.420621 7.503410 3.933475 12.406350 12.616596 3.442523 3.442329 13.805686 13.995737 14.553544 2.182863 2.182253 1.096185 11.899701 12.304114 4.361795 4.358673 14.387125 14.706260 15.639938 10.476872 11.683791 2.513066 2.512586 8.230020 9.402674 0.000000 C18H14N6 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 0 300.2327999999998 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,10,14,8,7,11,13,12,9,5,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:38N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s3s7;s8;s2s5s8;s3s4;s4s6s7;s12;s10;s10;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s15;s16;s17;s18;s19;s20;s21;s5;s5;s22;s23;s6;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7815486 0.0999380 0.0898019 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= 14878 NPrTT= 77574 LenC2= 11976 LenP2D= 37892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1021.22175002753 -1021.27300098175 -0.051250954227 -1021.46529497085 -0.192293989100 -1021.47877635003 -0.013481379177 -1021.51793220432 -0.039155854294 -1021.52317448414 -0.005242279819 -1021.52363701122 -0.000462527073 -1021.52366781125 -0.000030800029 -1021.52368102204 -0.000013210795 -1021.52380925903 -0.000128236992 -1021.52380914497 0.000000114062 -1021.52380958248 -0.000000437511 -1021.52380970539 -0.000000122912 -1021.52380973187 -0.000000026473 -1021.52380973313 -0.000000001260 -1021.52380973324 -0.000000000118 -1021.52380973321 0.000000000033 -1021.52380973320 0.000000000015 -1021.52380973 18 1.016577886693e+03 -5.961663575801e+03 2.131194115596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418992. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.64D+03 2.94D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.41D+02 2.79D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.01D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.08D-03 2.24D-03. 97 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.07D-07 3.72D-05. 20 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.96D-11 3.96D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.39D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.938 -8.478 242.194 1.119 -7.840 104.495 924.093 -52.022 574.809 2.699 -24.040 176.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3639.900S 2018-01-18T21:13:53.000+01:00 -14.02884 -14.02578 -14.02418 -14.00222 -13.99174 -13.98422 -10.00097 -9.99322 -9.97556 -9.97040 -9.96578 -9.94767 -9.93583 -9.92444 -9.92339 -9.92257 -9.92173 -9.92004 -9.90561 -9.90102 -9.89774 -9.89691 -9.89410 -9.89218 -0.92922 -0.90011 -0.86891 -0.85690 -0.82249 -0.79200 -0.78268 -0.76706 -0.72615 -0.69747 -0.69078 -0.66859 -0.66416 -0.62394 -0.61601 -0.58421 -0.56569 -0.55865 -0.54309 -0.53474 -0.51802 -0.51169 -0.50619 -0.48129 -0.47531 -0.45502 -0.44508 -0.44087 -0.43745 -0.42086 -0.41593 -0.40715 -0.39739 -0.38962 -0.38743 -0.38069 -0.37096 -0.36635 -0.36140 -0.34518 -0.33638 -0.32579 -0.31790 -0.31188 -0.30838 -0.29951 -0.28835 -0.27864 -0.25962 -0.24996 -0.24427 -0.24010 -0.21828 -0.21782 -0.21599 -0.20920 -0.19551 -0.18502 -0.10474 -0.07098 -0.05741 -0.05438 -0.03227 -0.02243 -0.00194 0.03703 0.06268 0.06508 0.08221 0.08631 0.10448 0.10876 0.11004 0.11378 0.12070 0.12817 0.13730 0.13761 0.14051 0.14420 0.14872 0.15740 0.16226 0.17089 0.18305 0.18946 0.19420 0.19747 0.20006 0.20341 0.21040 0.21936 0.22306 0.23131 0.23422 0.24162 0.25112 0.25983 0.26204 0.26619 0.27064 0.28084 0.28447 0.28685 0.29286 0.29497 0.29994 0.32238 0.32314 0.32857 0.33102 0.33920 0.34023 0.34304 0.34394 0.35120 0.35778 0.36019 0.36545 0.36758 0.37145 0.37434 0.37477 0.37892 0.38772 0.39318 0.39810 0.40089 0.40161 0.40601 0.41575 0.41686 0.42097 0.42329 0.42753 0.43215 0.43705 0.44132 0.44697 0.45898 0.46578 0.46953 0.47396 0.47829 0.48677 0.49620 0.50081 0.50252 0.52119 0.53305 0.54699 0.55994 0.57241 0.57366 0.58527 0.59196 0.60230 0.61161 0.61952 0.62371 0.62949 0.63849 0.64486 0.65089 0.66307 0.67671 0.68102 0.69081 0.70912 0.72225 0.73194 0.73473 0.74416 0.75214 0.77344 0.78497 0.79636 0.80572 0.81730 0.84688 0.86889 0.89748 0.90079 0.91380 0.92093 0.94752 0.95399 0.95955 0.97504 0.97963 0.99812 1.00724 1.01616 1.01987 1.02850 1.03954 1.07084 1.07728 1.08854 1.10794 1.12012 1.14059 1.15033 1.15912 1.16859 1.19608 1.21591 1.22662 1.24747 1.29913 1.31799 1.35412 1.36778 1.44675 1.46589 1.48208 1.50778 1.51607 1.55358 1.57229 22.27226 22.34679 22.41519 22.47383 22.52077 22.53855 22.56229 22.57098 22.58767 22.61337 22.61907 22.66186 22.67632 22.68509 22.69733 22.70496 22.76185 22.79068 31.46575 31.47532 31.53819 31.54973 31.58094 31.60494 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 N N N N N N 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 H H H -0.031928 0.002546 -0.011555 -0.062311 -0.633048 -0.614318 -0.148468 -0.020978 -0.044917 0.311968 0.053140 -0.124872 0.108257 0.305542 -0.380711 -0.425524 -0.357724 -0.354255 -0.226942 -0.229355 -0.234749 -0.231985 -0.232226 -0.233677 0.255540 0.276293 0.285773 0.272067 0.231115 0.232062 0.234341 0.335743 0.344926 0.225233 0.223340 0.327821 0.348034 0.225799 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 24 N N N N N N C C C C C C C C C C C C C C C C C C -0.031928 0.002546 -0.011555 -0.062311 0.047622 0.061537 -0.148468 -0.020978 -0.044917 0.311968 0.053140 -0.124872 0.108257 0.305542 -0.125171 -0.149231 -0.071952 -0.082188 0.004173 0.002708 -0.000408 -0.006752 -0.008886 -0.007878 0.00000 2.12253302e+00 4.97860666e-01 -1.19506811e-01 5.23938044e+02 -8.47795002e+00 2.42194003e+02 1.11947443e+00 -7.83974155e+00 1.04495188e+02 -4.9011 -4.0826 -0.0008 -0.0008 0.0003 6.2078 22.7323 42.0325 55.1862 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 22.6988 42.0224 55.1697 66.1284 75.1053 103.9144 126.0019 149.6217 201.3679 215.4955 224.8634 241.2655 282.5314 287.4545 316.4743 336.4237 397.9340 402.4031 406.9435 434.2483 458.1199 474.3692 478.5726 486.9933 515.7446 542.8409 546.2619 584.6616 593.3434 611.2773 613.0472 616.1670 617.4146 665.0155 669.6465 673.3417 692.1797 707.0534 708.7845 740.9060 753.3090 777.5468 797.6417 801.7504 827.5535 861.6781 867.0423 879.2704 934.5298 957.4915 984.3584 985.0816 989.3118 991.7048 999.7668 1001.5622 1005.5043 1011.0349 1025.1498 1035.9083 1049.6199 1075.2334 1083.5951 1118.6874 1169.1683 1169.7995 1174.3215 1178.8466 1191.3332 1227.8675 1272.0509 1295.4339 1307.7141 1319.3747 1341.1377 1360.6008 1376.3946 1390.3240 1398.2560 1418.1873 1432.0841 1439.7728 1452.8109 1483.4172 1486.7028 1510.2286 1531.5869 1535.3647 1582.6010 1587.3024 1604.7042 1608.1556 1611.3931 1613.1726 3123.1631 3124.9989 3132.5811 3136.7890 3145.0430 3152.9207 3156.5922 3167.6432 3168.8444 3173.8425 3525.9004 3529.7179 3685.6804 3687.2660 5.9983 3.8074 4.4643 5.0383 5.9333 5.2862 5.5003 6.0955 5.7739 6.3822 4.8393 5.0926 6.0662 5.1687 4.1698 5.8683 4.0915 2.6610 2.8821 4.9786 4.1122 1.2476 3.1507 4.1581 3.1663 2.4662 2.2867 1.5034 7.8211 3.9638 1.3367 4.8085 4.1915 7.8852 6.6149 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