Gaussian 09 GINC-KIMIK2029 CBGUSER 000282773 EM64L-G09RevD.01 26-Mar-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 206.1778999999999 0 1 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1803.inp" -scrdir="/scratch/" chk=000282773.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 000282773 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 9 13 28 3 4 10 5 11 6 18 19 7 20 21 7 22 23 24 25 9 10 12 11 26 27 13 14 15 16 29 17 30 17 31 32 1.4161 1.4143 1.0 1.4184 1.5062 1.4007 1.5062 1.401 1.5334 1.1115 1.1089 1.5331 1.112 1.109 1.5316 1.1054 1.1074 1.1055 1.1076 1.4371 1.3926 1.4526 1.3962 1.0883 1.0844 1.4403 1.3942 1.3997 1.3962 1.0877 1.3944 1.084 1.407 1.0876 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 3 3 4 2 2 5 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 9 9 10 1 1 8 2 2 8 3 3 9 8 8 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 28 28 4 10 10 5 11 11 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 10 12 12 8 11 11 8 26 26 9 27 27 13 14 14 12 15 15 16 29 29 17 30 30 17 31 31 16 32 32 108.224 125.8512 125.9247 121.4434 120.6091 117.9293 121.5482 120.8833 117.5487 113.3403 108.3454 110.1454 109.5685 109.3419 105.8204 113.4946 108.1493 110.1922 109.5782 109.4124 105.7139 110.3288 110.0109 109.8585 110.4399 109.9402 106.1813 110.3817 109.9815 109.842 110.471 109.8873 106.1934 119.2002 107.0375 133.7622 108.9222 129.3555 121.7223 119.5632 120.7216 119.7152 118.0217 121.0429 120.9354 106.9259 133.7035 119.3706 108.8904 129.293 121.8167 118.7629 120.2999 120.9372 117.189 121.4685 121.3425 121.2095 119.6278 119.1627 121.6514 119.294 119.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 13 13 28 28 9 9 28 28 4 4 10 10 3 3 3 10 10 10 3 3 4 4 2 2 2 11 11 11 2 2 5 5 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 14 14 8 8 13 13 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 3 3 3 3 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 11 8 11 12 15 12 15 5 11 5 11 6 18 19 6 18 19 8 26 8 26 7 20 21 7 20 21 9 27 9 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 1 11 1 11 2 26 2 26 13 14 13 14 3 27 3 27 1 15 1 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -0.0139 179.9025 179.9533 -0.1302 -0.0022 -179.9945 -179.9694 0.0383 3.3798 -178.2786 -178.204 0.1376 -18.5149 103.3152 -141.3705 163.0279 -75.142 40.1723 -0.088 179.9611 178.3826 -1.5682 -17.694 104.1097 -140.7879 163.9113 -74.2851 40.8173 -0.0346 -179.9843 178.3714 -1.5783 47.4516 169.5431 -73.9139 -73.6926 48.399 164.9419 170.75 -67.1585 49.3845 46.6359 168.782 -74.6871 -74.3681 47.778 164.3089 170.1572 -67.6967 48.8342 -62.2405 175.902 59.0556 175.9213 54.0638 -62.7826 59.0764 -62.7811 -179.6275 -179.9129 0.1631 0.0243 -179.8997 -0.0579 179.8934 -179.9748 -0.0234 -0.0252 179.9826 179.8989 -0.0933 179.9783 -0.0718 -0.1146 179.8352 0.0171 -179.9899 -179.9893 0.0036 179.9902 -0.0136 -0.0012 179.9949 179.9883 -0.0106 -0.0031 179.998 -0.0016 179.9975 -179.9977 0.0014 0.0002 -179.9994 179.9992 -0.0004 0.0021 -179.9983 -179.997 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7934 LenP2D= 26539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00633 0.00943 0.01280 0.01482 0.01521 0.01618 0.01668 0.01755 0.01784 0.01814 0.01821 0.02051 0.02084 0.02087 0.02109 0.02121 0.02130 0.02134 0.02141 0.02152 0.02685 0.03056 0.04043 0.04334 0.04920 0.05325 0.05777 0.06060 0.07221 0.07855 0.07884 0.09217 0.09560 0.09589 0.11668 0.12138 0.15868 0.15995 0.16000 0.16000 0.16000 0.16022 0.16033 0.18338 0.19005 0.22011 0.22652 0.23658 0.23864 0.24325 0.24582 0.24968 0.24982 0.25462 0.28084 0.28392 0.28638 0.31057 0.32354 0.32441 0.32473 0.32696 0.32758 0.32862 0.33085 0.33200 0.33252 0.34330 0.34858 0.35050 0.35111 0.35212 0.35476 0.35508 0.35973 0.38240 0.40693 0.41291 0.42068 0.42330 0.42650 0.43392 0.44375 0.45548 0.46028 0.46253 0.46724 0.47950 0.48999 RFO step: Lambda=-7.40585343D-08. 1 2 3 0.00144085 0.00000157 0.00000000 0.00000121 0.00000021 0.00000021 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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.65939 2.65616 1.92172 2.71103 2.89146 2.67369 2.88983 2.67655 2.91882 2.09925 2.09254 2.91739 2.09919 2.09277 2.91731 2.09102 2.09525 2.09115 2.09504 2.71494 2.66696 2.75893 2.65774 2.07359 2.07310 2.72137 2.67278 2.66544 2.66774 2.07081 2.66945 2.07051 2.68955 2.07003 2.07095 1.91045 2.18653 2.18620 2.11375 2.09117 2.07795 2.11463 2.09824 2.07002 1.97987 1.90002 1.91203 1.89236 1.92436 1.85044 1.97926 1.89708 1.91248 1.89365 1.92573 1.85089 1.92045 1.91571 1.91922 1.93252 1.90507 1.87025 1.92056 1.91525 1.91934 1.93278 1.90517 1.87011 2.07206 1.86657 2.34455 1.89184 2.26992 2.12143 2.10493 2.08075 2.09751 2.07853 2.08870 2.11596 1.86516 2.33723 2.08080 1.89076 2.26294 2.12949 2.07924 2.10453 2.09941 2.05264 2.12251 2.10803 2.10804 2.09158 2.08357 2.11616 2.08271 2.08432 -0.00053 -3.14147 -3.14037 0.00188 0.00012 3.14152 3.13996 -0.00183 0.06147 -3.10672 -3.10717 0.00783 -0.32208 1.78640 -2.48055 2.84636 -1.32834 0.68789 -0.00545 3.13863 3.10966 -0.02946 -0.32569 1.78194 -2.48586 2.84207 -1.33348 0.68191 -0.00540 3.13817 3.11027 -0.02934 0.83694 2.96781 -1.26207 -1.27585 0.85502 2.90832 2.98866 -1.16365 0.88965 0.84075 2.97173 -1.25853 -1.26882 0.86216 2.91509 2.99367 -1.15854 0.89439 -1.10939 3.05324 0.99843 3.05291 0.93236 -1.12245 0.99814 -1.12241 3.10597 -3.13930 0.00171 0.00071 -3.14146 0.00074 3.13983 -3.13874 0.00034 -0.00063 -3.14044 3.13903 -0.00078 3.14152 -0.00209 0.00065 3.14023 0.00032 -3.14109 3.14044 -0.00097 3.14024 -0.00125 0.00060 -3.14089 -3.14066 0.00058 0.00071 -3.14124 -0.00002 -3.14156 3.14147 -0.00007 -0.00011 3.14123 -3.14135 -0.00001 -0.00024 -3.14157 3.14131 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00014 -0.00004 0.00007 0.00011 -0.00001 0.00003 0.00004 0.00005 0.00003 -0.00003 0.00003 0.00005 -0.00006 0.00031 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00010 -0.00004 0.00012 -0.00003 -0.00006 0.00010 0.00008 0.00003 0.00002 -0.00001 0.00011 -0.00004 0.00000 0.00002 -0.00001 -0.00009 0.00006 0.00003 0.00000 -0.00007 0.00007 -0.00020 -0.00003 0.00022 0.00023 -0.00013 0.00015 -0.00019 0.00000 -0.00008 -0.00002 -0.00001 0.00018 -0.00034 0.00020 -0.00001 -0.00002 0.00008 0.00013 0.00005 -0.00011 -0.00012 -0.00023 0.00015 0.00011 -0.00001 0.00006 -0.00007 -0.00004 0.00002 0.00002 0.00006 0.00003 -0.00008 0.00012 0.00004 -0.00016 0.00010 0.00008 -0.00018 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00010 -0.00006 -0.00004 0.00006 -0.00009 0.00003 -0.00007 0.00007 0.00000 0.00001 0.00008 -0.00009 0.00005 -0.00010 0.00035 0.00020 0.00001 -0.00004 -0.00029 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0.00068 0.00093 0.00076 0.00085 0.00099 0.00082 0.00090 0.00029 0.00041 0.00040 0.00025 0.00037 0.00036 0.00040 0.00052 0.00051 0.00040 0.00014 0.00048 0.00021 -0.00017 0.00002 -0.00027 -0.00008 -0.00037 -0.00026 -0.00028 -0.00017 -0.00043 -0.00024 -0.00010 0.00009 0.00013 0.00013 0.00003 0.00003 -0.00015 -0.00007 -0.00003 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00002 0.00008 0.00013 -0.00001 0.00007 -0.00004 -0.00002 -0.00013 -0.00003 0.00000 0.00004 0.00002 -0.00005 0.00009 -0.00004 0.00016 0.00001 0.00002 0.00001 0.00001 -0.00012 0.00010 -0.00002 0.00013 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00006 0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00028 0.00001 0.00026 0.00040 -0.00034 0.00020 -0.00008 -0.00006 -0.00017 -0.00011 -0.00005 0.00032 -0.00043 0.00033 -0.00007 0.00019 0.00001 0.00018 0.00002 -0.00024 -0.00017 -0.00029 0.00015 0.00020 -0.00011 0.00011 -0.00004 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00019 -0.00023 -0.00001 0.00021 -0.00020 0.00004 0.00001 -0.00005 -0.00008 0.00004 0.00003 0.00005 -0.00010 0.00005 0.00000 -0.00007 0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00006 -0.00005 -0.00036 -0.00021 0.00039 0.00054 0.00018 0.00013 -0.00057 -0.00062 0.00185 0.00133 0.00095 0.00043 0.00041 0.00033 0.00005 0.00130 0.00122 0.00094 -0.00012 -0.00010 -0.00100 -0.00098 -0.00305 -0.00371 -0.00365 -0.00254 -0.00320 -0.00314 -0.00032 -0.00026 -0.00083 -0.00077 -0.00139 -0.00123 -0.00132 -0.00116 -0.00100 -0.00110 -0.00088 -0.00072 -0.00081 0.00193 0.00169 0.00185 0.00237 0.00213 0.00229 0.00252 0.00228 0.00244 0.00035 0.00044 0.00048 0.00019 0.00028 0.00033 0.00054 0.00063 0.00067 0.00054 0.00041 0.00040 0.00026 -0.00029 -0.00031 -0.00009 -0.00011 -0.00028 -0.00018 -0.00046 -0.00036 -0.00027 -0.00033 -0.00011 -0.00017 0.00007 0.00011 -0.00002 0.00002 -0.00013 -0.00010 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 2.65947 2.65629 1.92171 2.71110 2.89143 2.67367 2.88970 2.67653 2.91883 2.09929 2.09256 2.91734 2.09928 2.09273 2.91746 2.09103 2.09527 2.09116 2.09506 2.71482 2.66707 2.75891 2.65787 2.07359 2.07308 2.72139 2.67279 2.66545 2.66780 2.07083 2.66951 2.07052 2.68956 2.07003 2.07096 1.91045 2.18655 2.18619 2.11378 2.09113 2.07794 2.11435 2.09825 2.07028 1.98027 1.89968 1.91224 1.89229 1.92430 1.85026 1.97916 1.89703 1.91280 1.89321 1.92606 1.85082 1.92064 1.91572 1.91940 1.93254 1.90483 1.87008 1.92027 1.91540 1.91954 1.93266 1.90528 1.87007 2.07203 1.86662 2.34454 1.89183 2.26990 2.12145 2.10497 2.08093 2.09728 2.07852 2.08891 2.11576 1.86520 2.33724 2.08074 1.89068 2.26298 2.12952 2.07929 2.10443 2.09946 2.05265 2.12244 2.10810 2.10801 2.09162 2.08356 2.11615 2.08276 2.08427 -0.00089 3.14150 -3.13998 0.00241 0.00030 -3.14154 3.13939 -0.00245 0.06332 -3.10539 -3.10622 0.00826 -0.32167 1.78673 -2.48050 2.84766 -1.32712 0.68883 -0.00557 3.13852 3.10865 -0.03044 -0.32875 1.77823 -2.48951 2.83953 -1.33668 0.67877 -0.00571 3.13792 3.10945 -0.03011 0.83555 2.96658 -1.26340 -1.27701 0.85402 2.90722 2.98778 -1.16437 0.88884 0.84268 2.97342 -1.25668 -1.26645 0.86429 2.91738 2.99619 -1.15626 0.89683 -1.10904 3.05368 0.99891 3.05311 0.93264 -1.12212 0.99868 -1.12179 3.10664 -3.13876 0.00212 0.00111 -3.14120 0.00045 3.13952 -3.13884 0.00023 -0.00091 -3.14062 3.13856 -0.00114 3.14125 -0.00242 0.00054 3.14006 0.00039 -3.14098 3.14042 -0.00095 3.14011 -0.00135 0.00058 -3.14087 -3.14063 0.00061 0.00069 -3.14126 -0.00001 -3.14153 3.14145 -0.00007 -0.00009 3.14123 -3.14133 -0.00002 -0.00025 -3.14156 3.14127 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.008995 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.827265e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 9 13 28 3 4 10 5 11 6 18 19 7 20 21 7 22 23 24 25 9 10 12 11 26 27 13 14 15 16 29 17 30 17 31 32 1.4073 1.4056 1.0169 1.4346 1.5301 1.4149 1.5292 1.4164 1.5446 1.1109 1.1073 1.5438 1.1108 1.1074 1.5438 1.1065 1.1088 1.1066 1.1086 1.4367 1.4113 1.46 1.4064 1.0973 1.097 1.4401 1.4144 1.4105 1.4117 1.0958 1.4126 1.0957 1.4232 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 3 3 4 2 2 5 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 9 9 10 1 1 8 2 2 8 3 3 9 8 8 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 28 28 4 10 10 5 11 11 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 10 12 12 8 11 11 8 26 26 9 27 27 13 14 14 12 15 15 16 29 29 17 30 30 17 31 31 16 32 32 109.4609 125.279 125.26 121.1092 119.8151 119.0579 121.1593 120.2202 118.6034 113.4385 108.8631 109.5514 108.4243 110.2575 106.0222 113.4034 108.6946 109.5773 108.4979 110.3361 106.0482 110.0336 109.7621 109.9631 110.7251 109.1526 107.1573 110.0403 109.736 109.9701 110.7399 109.1582 107.1492 118.7201 106.9468 134.3331 108.3942 130.0568 121.549 120.6034 119.2182 120.1783 119.0909 119.6736 121.2354 106.8657 133.9132 119.221 108.3325 129.6568 122.0108 119.1316 120.5809 120.2875 117.6079 121.6107 120.7814 120.7815 119.8385 119.38 121.2472 119.3303 119.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 13 13 28 28 9 9 28 28 4 4 10 10 3 3 3 10 10 10 3 3 4 4 2 2 2 11 11 11 2 2 5 5 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 14 14 8 8 13 13 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 13 13 13 13 3 3 3 3 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 11 8 11 12 15 12 15 5 11 5 11 6 18 19 6 18 19 8 26 8 26 7 20 21 7 20 21 9 27 9 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 1 11 1 11 2 26 2 26 13 14 13 14 3 27 3 27 1 15 1 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -0.0302 180.0069 -179.9297 0.1074 0.0071 -180.0043 179.9066 -0.1048 3.5219 -178.0019 -178.0277 0.4485 -18.4536 102.3534 -142.125 163.0845 -76.1086 39.4131 -0.312 179.8301 178.1702 -1.6877 -18.6609 102.0975 -142.4293 162.8388 -76.4028 39.0704 -0.3093 179.804 178.2055 -1.6811 47.9529 170.0431 -72.3114 -73.1011 48.9891 166.6346 171.2377 -66.6721 50.9734 48.1715 170.2674 -72.1084 -72.6978 49.3981 167.0222 171.5246 -66.3795 51.2447 -63.5635 174.9377 57.2058 174.9191 53.4202 -64.3116 57.1895 -64.3094 177.9588 -179.8687 0.0979 0.0409 -179.9925 0.0423 179.8989 -179.8368 0.0198 -0.0361 -179.9341 179.853 -0.045 179.9957 -0.1195 0.0371 179.9219 0.0183 -179.9713 179.9342 -0.0555 179.9225 -0.0715 0.0343 -179.9597 -179.9466 0.0332 0.0406 -179.9795 -0.0011 -179.9983 179.9929 -0.0043 -0.0061 179.9792 -179.9861 -0.0008 -0.0136 -179.9989 179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183746 0.000000 3.762068 1.418431 0.000000 5.686043 1.506216 2.551398 0.000000 5.025475 2.552671 1.506178 2.993175 0.000000 6.524415 2.539705 2.891178 1.533397 2.516353 0.000000 6.279441 2.894240 2.541705 2.515755 1.533141 1.531626 0.000000 2.321698 2.413736 2.810036 3.776678 4.315796 4.939771 5.139146 0.000000 1.416078 2.785017 2.397913 4.290802 3.764943 5.113744 4.927463 1.437070 0.000000 3.628104 1.400696 2.448909 2.491380 3.836488 3.810314 4.287597 1.392610 2.440744 0.000000 2.542080 2.452476 1.400964 3.838104 2.486590 4.283691 3.810908 2.474778 1.396201 2.850739 0.000000 2.322427 3.831429 4.232522 5.104116 5.732922 6.346982 6.589113 1.452646 2.323499 2.616865 3.658124 0.000000 1.414259 4.663069 4.643803 6.086095 6.054070 7.158189 7.150552 2.324437 2.293038 3.704104 3.660400 1.440330 0.000000 3.631117 4.749665 5.413736 5.798885 6.917636 7.173769 7.612333 2.617755 3.704328 3.379163 5.002077 1.394206 2.447069 0.000000 2.542938 6.042766 6.036639 7.439595 7.428104 8.546472 8.546775 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15908 0.83118 0.81800 0.74312 0.95948 0.98937 1.18349 0.15799 0.16642 0.48215 1.17431 0.81384 0.74874 0.41609 0.91844 0.90575 0.78795 -0.09970 -0.17250 0.21361 1.17434 0.81385 0.75272 0.41269 0.91320 0.91728 0.77144 -0.10896 -0.20137 0.20645 1.17423 0.81418 0.72130 0.65118 0.87525 0.89672 0.91620 0.09680 0.18738 0.22063 1.17423 0.81418 0.72172 0.64699 0.87289 0.89973 0.91607 0.09785 0.18022 0.22201 1.17427 0.81426 0.72189 0.62544 0.88271 0.88046 0.90309 0.13589 0.10010 0.18151 1.17427 0.81425 0.72184 0.62624 0.89547 0.86708 0.90393 0.17084 0.06144 0.18267 1.17425 0.81375 0.74781 0.44111 0.92316 0.90708 0.81787 -0.10365 -0.12857 0.22342 1.17434 0.81384 0.75983 0.32536 0.87431 0.89905 0.81564 -0.05533 -0.03527 0.20383 1.17429 0.81390 0.74393 0.57698 0.92920 0.94167 0.77821 0.15256 0.23410 0.24890 1.17424 0.81402 0.73879 0.56310 0.91602 0.93799 0.81392 0.11208 0.23393 0.26960 1.17426 0.81379 0.74967 0.42487 0.91284 0.91544 0.81479 -0.11572 -0.10540 0.22911 1.17435 0.81387 0.76155 0.31595 0.90966 0.86275 0.81277 -0.09464 0.01270 0.20589 1.17433 0.81401 0.74988 0.54075 0.92874 0.94159 0.76733 0.08256 0.16880 0.24193 1.17428 0.81412 0.74488 0.52414 0.91158 0.94185 0.80224 0.05702 0.15745 0.26071 1.17435 0.81413 0.75090 0.51399 0.92212 0.92668 0.78045 0.04342 0.07950 0.25668 1.17438 0.81414 0.75489 0.51874 0.93985 0.91453 0.76497 0.13168 -0.04394 0.24808 0.51174 0.27192 0.51409 0.26564 0.51109 0.27046 0.51390 0.26633 0.51599 0.27685 0.51397 0.28024 0.51600 0.27733 0.51391 0.27967 0.52044 0.23343 0.52124 0.23335 0.50125 0.20408 0.51997 0.24241 0.52041 0.24168 0.51995 0.25557 0.51920 0.25655 -0.8241 1.5782 0.0273 1.7806 -90.9783 -84.6647 -105.4800 3.1653 0.0277 0.4313 2.7293 9.0430 -11.7723 3.1653 0.0277 0.4313 41.5134 23.1037 0.4343 27.2673 8.8423 0.5895 -5.1111 1.1803 0.2862 -0.3275 -5276.3989 -881.9048 -152.2131 0.6458 -3.8882 14.5000 -0.1158 -1.8756 1.6548 -1019.8384 -1013.6992 -207.5039 6.8234 0.9915 3.0577 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 0 206.1778999999999 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211697 0.000000 3.789822 1.434618 0.000000 5.738042 1.530097 2.582173 0.000000 5.080977 2.582049 1.529232 3.017503 0.000000 6.582005 2.570412 2.922656 1.544575 2.529828 0.000000 6.332972 2.922394 2.568541 2.530345 1.543818 1.543772 0.000000 2.306623 2.454927 2.846797 3.845308 4.375577 5.011897 5.202106 0.000000 1.407289 2.822274 2.433338 4.351924 3.825345 5.179657 4.987984 1.436684 0.000000 3.628879 1.414856 2.465434 2.538884 3.874455 3.861321 4.329571 1.411297 2.450399 0.000000 2.550673 2.471781 1.416371 3.879573 2.533483 4.331408 3.856909 2.481233 1.406418 2.851001 0.000000 2.307124 3.879585 4.276617 5.181223 5.800063 6.427546 6.659046 1.459965 2.327732 2.646328 3.672163 0.000000 1.405578 4.708981 4.684610 6.158721 6.118348 7.233391 7.216041 2.329235 2.296550 3.728733 3.674312 1.440088 0.000000 3.635435 4.814005 5.477388 5.892385 7.004241 7.273240 7.701442 2.645053 3.728979 3.427198 5.036312 1.414375 2.462312 0.000000 2.548651 6.100619 6.087290 7.525255 7.501325 8.633763 8.622266 3.680182 3.676952 5.044942 5.019070 2.493345 1.410493 2.878485 0.000000 4.191893 6.166615 6.704215 7.295051 8.230871 8.656543 9.023519 3.862503 4.688407 4.804992 6.074567 2.436681 2.804740 1.411708 2.471221 0.000000 3.771127 6.703132 6.956400 8.000537 8.441692 9.251306 9.423525 4.257729 4.664617 5.461983 6.064281 2.828650 2.414885 2.464762 1.412614 1.423249 0.000000 6.154350 2.162018 3.175792 1.110875 3.575904 2.168950 2.864255 4.231233 4.808689 2.940817 4.403247 5.486773 6.506905 6.103409 7.840149 7.494692 8.252428 0.000000 6.166444 2.168264 3.405960 1.107323 3.954385 2.190036 3.492407 4.086132 4.841165 2.705789 4.588275 5.270753 6.395502 5.769887 7.701521 7.175288 8.019453 1.771792 0.000000 5.385889 3.171745 2.159051 3.571438 1.110845 2.861173 2.169227 4.828947 4.211908 4.394291 2.934130 6.209719 6.458736 7.423956 7.811574 8.618615 8.783409 4.336296 4.318861 0.000000 5.163218 3.407320 2.167930 3.956887 1.107445 3.493012 2.190464 4.863968 4.069066 4.582907 2.696006 6.215054 6.332085 7.495378 7.662506 8.641006 8.710192 4.327612 4.960767 1.772167 0.000000 7.624810 3.510315 3.985429 2.183082 3.498276 1.106520 2.194685 5.947022 6.217949 4.701000 5.401094 7.327802 8.217101 8.067688 9.608393 9.470767 10.154250 2.430391 2.570315 3.822027 4.352683 0.000000 6.668866 2.928734 3.158186 2.187337 2.736997 1.108758 2.176171 5.196622 5.309353 4.134409 4.460503 6.580532 7.338043 7.438417 8.719691 8.794098 9.355326 3.083192 2.474241 2.623490 3.787974 1.782574 0.000000 7.228856 3.985686 3.508729 3.499079 2.182132 2.194924 1.106589 6.241195 5.924487 5.399822 4.695068 7.699800 8.190972 8.769146 9.591604 10.082486 10.443387 3.824369 4.352370 2.432914 2.568530 2.506288 2.552547 0.000000 6.485880 3.156275 2.925245 2.737506 2.186679 2.176163 1.108648 5.327767 5.170097 4.456717 4.128096 6.742196 7.320656 7.741932 8.705905 9.053922 9.474216 2.627656 3.788756 3.083816 2.476509 2.552337 3.089535 1.782448 0.000000 4.486700 2.172912 3.456343 2.720494 4.752429 4.202799 4.946619 2.180082 3.452153 1.097294 3.948241 2.984699 4.298672 3.304738 5.477957 4.714374 5.624423 2.962417 2.511404 5.262408 5.527861 4.856877 4.500332 6.008944 5.018098 0.000000 2.884308 3.463981 2.179005 4.758919 2.719807 4.950295 4.201201 3.480275 2.186701 3.948014 1.097040 4.511928 4.211704 5.915678 5.432248 6.828708 6.623943 5.272988 5.533693 2.961933 2.504219 6.011574 5.023567 4.853089 4.496697 5.045224 0.000000 1.016932 4.958496 4.290294 6.484882 5.389624 7.177572 6.756673 3.286916 2.160491 4.550061 2.910165 3.287755 2.158732 4.558220 2.904065 4.939979 4.274474 6.915649 6.990079 5.622000 5.298713 8.243670 7.231877 7.563819 6.925321 5.460414 2.853734 0.000000 4.493059 4.721360 5.638844 5.554991 7.129462 7.012394 7.623541 2.986430 4.299388 3.310345 5.467658 2.185938 3.463543 1.095824 3.974265 2.180404 3.457663 5.701676 5.277449 7.575603 7.729160 7.696978 7.208575 8.700714 7.643745 2.841213 6.446858 5.467682 0.000000 2.885655 6.854379 6.646068 8.330556 7.966561 9.339677 9.193736 4.519596 4.216045 5.921860 5.435654 3.491843 2.193181 3.974138 1.095669 3.465590 2.186353 8.666812 8.581374 8.229525 8.008455 10.351037 9.400255 10.110481 9.289018 6.454856 5.643643 2.851071 5.069898 0.000000 5.286412 6.978049 7.640271 7.983279 9.168754 9.399152 9.870897 4.796121 5.731708 5.578109 7.100630 3.431414 3.899983 2.175246 3.453946 1.095413 2.180665 8.132028 7.757448 9.564424 9.624224 10.147974 9.543721 10.942028 9.879637 5.305921 7.891273 6.030344 2.509409 4.358179 0.000000 4.697407 7.798701 8.026543 9.092995 9.499503 10.346415 10.506844 5.351679 5.697756 6.554518 7.085366 3.924403 3.411659 3.449896 2.170969 2.181528 1.095899 9.331869 9.094106 9.824271 9.733262 11.248825 10.438887 11.521193 10.549095 6.684002 7.578799 5.059674 4.352468 2.510195 2.499014 0.000000 1.4898118 0.2468603 0.2136858 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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7903 LenP2D= 26418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.49D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -672.282960001051 -672.362367749815 -0.079407748764 -672.517284849165 -0.154917099350 -672.141290292248 0.375994556917 -672.530110898450 -0.388820606202 -672.571957996486 -0.041847098036 -672.572092841820 -0.000134845335 -672.572102214917 -0.000009373097 -672.572104354203 -0.000002139286 -672.572249284078 -0.000144929875 -672.572249465513 -0.000000181435 -672.572249455059 0.000000010454 -672.572249636940 -0.000000181881 -672.572249641010 -0.000000004070 -672.572249641094 -0.000000000084 -672.572249641137 -0.000000000043 -672.572249641133 0.000000000004 -672.572249641 17 6.695939540180e+02 -3.758874046565e+03 1.318288800640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24207775e-01 6.20907325e-01 1.07280018e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002902514 -0.029005997 -0.000502217 -0.001815272 -0.004664506 0.000770311 -0.003353929 0.002496742 -0.000829832 -0.006064448 -0.009775802 -0.000674706 -0.008948171 0.007412304 0.001146544 -0.005493969 -0.004604659 0.000968387 -0.006302499 0.002554708 -0.001246767 0.010514744 0.010587639 -0.000023038 0.010896421 0.004350895 0.000347656 0.002154285 -0.001435087 0.000194251 0.008829547 -0.001163679 -0.000330750 -0.007046995 0.015202921 0.000289368 -0.009630820 0.005485463 0.000046103 -0.002301712 -0.008046697 -0.000140212 -0.005242012 0.006796260 0.000101743 0.007018598 -0.008944757 -0.000130472 0.012905746 -0.001415353 -0.000008680 -0.002114861 -0.000302141 0.000398712 0.000987187 0.000434095 -0.001068248 -0.001861174 -0.000621025 -0.000599337 0.001126332 -0.000097541 0.000937148 -0.000530918 -0.000971455 -0.000659588 0.000677309 0.001766034 0.000779285 -0.000765199 0.000802914 0.000605787 0.001138133 -0.001451800 -0.000618982 -0.001119430 -0.005918978 -0.000012590 -0.002878882 0.007682377 0.000030484 0.001867026 0.015094573 0.000250667 -0.001176256 -0.005476170 -0.000082118 0.003620436 0.006974874 0.000108398 0.003500648 -0.004210437 -0.000054228 0.004312649 0.000464283 0.000006922 0.029005997 0.005642628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.576738866145 -672.576745534156 -0.000006668010 -672.576745519843 0.000000014313 -672.576745552481 -0.000000032638 -672.576745553694 -0.000000001214 -672.576745554360 -0.000000000666 -672.576745554408 -0.000000000048 -672.576745554390 0.000000000018 -672.576745554 8 6.690267472536e+02 -3.740443112559e+03 1.309395885605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15908 0.83117 0.81822 0.74468 0.96213 0.98706 1.18209 0.14390 0.17841 0.47720 1.17436 0.81387 0.74733 0.44686 0.90825 0.89661 0.78188 -0.09741 -0.17741 0.21883 1.17440 0.81388 0.75130 0.44559 0.90274 0.90852 0.76456 -0.10480 -0.20867 0.21068 1.17425 0.81419 0.72114 0.65974 0.86631 0.89233 0.91614 0.09996 0.18964 0.21468 1.17425 0.81418 0.72162 0.65598 0.86299 0.89729 0.91570 0.10137 0.18344 0.21563 1.17429 0.81426 0.72187 0.63089 0.87817 0.87649 0.90129 0.13496 0.09854 0.18170 1.17429 0.81426 0.72186 0.63175 0.89241 0.86220 0.90182 0.16820 0.06236 0.18147 1.17426 0.81378 0.74605 0.46077 0.91602 0.90343 0.81705 -0.10963 -0.12174 0.22613 1.17434 0.81387 0.75943 0.32578 0.87356 0.90011 0.81663 -0.05653 -0.03467 0.20477 1.17433 0.81393 0.74301 0.59270 0.91876 0.93485 0.77398 0.14752 0.23127 0.25377 1.17427 0.81405 0.73747 0.57576 0.90738 0.92966 0.81212 0.11163 0.22755 0.27404 1.17428 0.81382 0.74788 0.44724 0.90623 0.91064 0.81351 -0.12006 -0.10536 0.23102 1.17435 0.81389 0.76125 0.31964 0.90691 0.86519 0.81357 -0.09877 0.01331 0.20674 1.17437 0.81404 0.74942 0.55635 0.91878 0.93396 0.76211 0.07866 0.16722 0.24617 1.17431 0.81415 0.74373 0.53842 0.90280 0.93322 0.79972 0.05347 0.15188 0.26486 1.17439 0.81416 0.75074 0.52630 0.91445 0.91914 0.77620 0.04371 0.07774 0.26113 1.17442 0.81416 0.75470 0.53220 0.93354 0.90545 0.76001 0.12765 -0.03694 0.25242 0.51168 0.27393 0.51427 0.26471 0.51122 0.27231 0.51419 0.26568 0.51525 0.27871 0.51339 0.28320 0.51526 0.27951 0.51333 0.28250 0.51652 0.24491 0.51582 0.24839 0.49364 0.20651 0.51627 0.25130 0.51530 0.25459 0.51620 0.26314 0.51619 0.26291 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.483946 0.286829 0.341804 -0.548383 -0.542466 -0.412462 -0.410632 0.173884 0.222716 -0.584124 -0.563923 0.180793 0.223935 -0.401067 -0.376564 -0.257960 -0.217614 0.214397 0.221026 0.216475 0.220124 0.206041 0.203418 0.205230 0.204164 0.238568 0.235789 0.299845 0.232438 0.230111 0.220662 0.220892 0.00000 -3.36902178e-01 6.32126265e-01 9.43492429e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8563 1.6067 0.0240 1.8208 -90.3709 -84.6032 -105.9990 3.3069 -0.0037 0.4731 3.2868 9.0545 -12.3413 3.3069 -0.0037 0.4731 38.5583 22.9993 0.2973 27.0000 8.4365 0.5078 -6.1926 1.3694 0.1216 -0.6808 -5376.2417 -887.5654 -153.8601 -0.9786 -4.5065 14.2328 -0.3597 -0.8409 1.9694 -1037.4758 -1041.2112 -209.9276 8.7049 1.6790 3.3108 0 -672.5767456 4.636E-9 2.233E-5 2.4436772,6.7317851,-9.1754622,2.4585727,-0.0027328,0.3517115 C01 [X(C16H15N1)] -0.3369022 0.6321263 0.0094349 @ -0.000000966 0.000037977 -0.000029974 -0.000045326 0.000001962 0.000020311 -0.000017379 0.000005752 -0.000015486 0.000004587 0.000063905 0.000022845 0.000049947 -0.000048868 -0.000042260 0.000040060 0.000001673 -0.000032000 0.000017133 0.000018978 0.000021683 0.000022307 0.000063625 0.000003046 -0.000004434 -0.000078362 0.000011385 -0.000030774 -0.000033095 -0.000014395 -0.000040943 0.000030068 -0.000016889 -0.000013308 0.000001014 0.000006597 0.000040966 -0.000037719 0.000003502 -0.000017016 0.000001298 0.000007533 0.000004305 0.000012793 -0.000003572 0.000034613 -0.000009069 0.000003763 0.000003424 -0.000018231 0.000002725 0.000014267 -0.000016228 -0.000003994 -0.000017695 -0.000012093 0.000005159 -0.000013951 0.000001208 0.000014492 -0.000010061 0.000020051 0.000020905 -0.000012995 -0.000000610 0.000008037 -0.000023903 0.000005279 0.000010395 -0.000012777 0.000001529 -0.000008914 -0.000013917 0.000000656 -0.000010575 0.000022668 0.000001908 0.000008952 0.000027986 0.000002540 -0.000009510 0.000003719 0.000002095 0.000004824 -0.000014820 -0.000006952 0.000006393 -0.000005813 0.000003611 -0.000002607 0.000001632 -0.000004903 0.000005809 0.000008463 -0.000011793 0.000001820 206.1778999999999 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000282773 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2304.inp" -scrdir="/scratch/" chk=000282773-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 000282773 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000090 0.000024 0.011950 0.002871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.225600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.4437481525 200 468 200 59 59 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 32 32 32 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 0 206.1778999999999 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211697 0.000000 3.789823 1.434618 0.000000 5.738043 1.530097 2.582173 0.000000 5.080977 2.582049 1.529233 3.017503 0.000000 6.582006 2.570412 2.922656 1.544575 2.529828 0.000000 6.332972 2.922394 2.568541 2.530345 1.543818 1.543772 0.000000 2.306623 2.454927 2.846797 3.845309 4.375577 5.011897 5.202106 0.000000 1.407289 2.822274 2.433338 4.351924 3.825346 5.179657 4.987984 1.436683 0.000000 3.628879 1.414855 2.465433 2.538885 3.874455 3.861321 4.329570 1.411296 2.450398 0.000000 2.550674 2.471781 1.416371 3.879573 2.533483 4.331408 3.856909 2.481233 1.406418 2.851001 0.000000 2.307124 3.879585 4.276616 5.181223 5.800063 6.427545 6.659046 1.459965 2.327731 2.646327 3.672163 0.000000 1.405577 4.708980 4.684609 6.158721 6.118348 7.233390 7.216041 2.329234 2.296549 3.728732 3.674312 1.440088 0.000000 3.635435 4.814004 5.477387 5.892385 7.004241 7.273239 7.701441 2.645052 3.728978 3.427197 5.036312 1.414374 2.462312 0.000000 2.548651 6.100619 6.087289 7.525255 7.501325 8.633763 8.622266 3.680182 3.676951 5.044942 5.019070 2.493345 1.410493 2.878484 0.000000 4.191893 6.166615 6.704215 7.295051 8.230871 8.656543 9.023519 3.862503 4.688407 4.804992 6.074567 2.436682 2.804740 1.411709 2.471221 0.000000 3.771126 6.703131 6.956399 8.000537 8.441692 9.251305 9.423525 4.257729 4.664617 5.461983 6.064281 2.828650 2.414885 2.464762 1.412613 1.423249 0.000000 6.154350 2.162017 3.175791 1.110875 3.575904 2.168949 2.864255 4.231233 4.808688 2.940817 4.403247 5.486772 6.506904 6.103408 7.840148 7.494691 8.252427 0.000000 6.166444 2.168263 3.405959 1.107323 3.954385 2.190036 3.492407 4.086132 4.841164 2.705789 4.588274 5.270752 6.395501 5.769887 7.701520 7.175288 8.019453 1.771792 0.000000 5.385889 3.171746 2.159051 3.571438 1.110845 2.861174 2.169227 4.828948 4.211909 4.394291 2.934131 6.209719 6.458735 7.423956 7.811575 8.618615 8.783409 4.336295 4.318861 0.000000 5.163219 3.407321 2.167931 3.956888 1.107445 3.493013 2.190465 4.863969 4.069067 4.582907 2.696006 6.215054 6.332085 7.495378 7.662506 8.641007 8.710192 4.327612 4.960767 1.772167 0.000000 7.624811 3.510316 3.985430 2.183082 3.498276 1.106521 2.194686 5.947023 6.217950 4.701001 5.401095 7.327802 8.217101 8.067688 9.608393 9.470768 10.154250 2.430392 2.570315 3.822028 4.352683 0.000000 6.668866 2.928734 3.158186 2.187337 2.736997 1.108757 2.176170 5.196622 5.309353 4.134409 4.460503 6.580531 7.338042 7.438416 8.719691 8.794097 9.355325 3.083191 2.474241 2.623490 3.787974 1.782575 0.000000 7.228856 3.985686 3.508729 3.499079 2.182132 2.194925 1.106589 6.241195 5.924487 5.399822 4.695068 7.699800 8.190972 8.769146 9.591604 10.082486 10.443386 3.824369 4.352370 2.432914 2.568530 2.506289 2.552548 0.000000 6.485880 3.156275 2.925245 2.737506 2.186679 2.176163 1.108649 5.327767 5.170097 4.456717 4.128096 6.742196 7.320656 7.741932 8.705905 9.053922 9.474215 2.627656 3.788757 3.083816 2.476509 2.552337 3.089534 1.782448 0.000000 4.486701 2.172912 3.456343 2.720494 4.752429 4.202798 4.946618 2.180082 3.452152 1.097294 3.948241 2.984698 4.298672 3.304737 5.477956 4.714374 5.624423 2.962417 2.511404 5.262408 5.527861 4.856878 4.500331 6.008944 5.018099 0.000000 2.884308 3.463981 2.179005 4.758919 2.719807 4.950295 4.201201 3.480275 2.186701 3.948013 1.097039 4.511928 4.211704 5.915678 5.432247 6.828708 6.623943 5.272987 5.533693 2.961933 2.504220 6.011574 5.023567 4.853089 4.496697 5.045223 0.000000 1.016932 4.958496 4.290293 6.484882 5.389624 7.177571 6.756672 3.286916 2.160491 4.550061 2.910164 3.287756 2.158733 4.558220 2.904065 4.939980 4.274474 6.915649 6.990078 5.621999 5.298713 8.243671 7.231876 7.563819 6.925321 5.460413 2.853734 0.000000 4.493059 4.721360 5.638844 5.554992 7.129462 7.012393 7.623540 2.986430 4.299388 3.310345 5.467658 2.185938 3.463543 1.095824 3.974265 2.180404 3.457664 5.701676 5.277448 7.575604 7.729160 7.696978 7.208574 8.700714 7.643745 2.841213 6.446858 5.467683 0.000000 2.885654 6.854379 6.646068 8.330556 7.966561 9.339677 9.193736 4.519596 4.216045 5.921859 5.435655 3.491843 2.193182 3.974138 1.095669 3.465589 2.186353 8.666811 8.581373 8.229525 8.008456 10.351037 9.400255 10.110481 9.289018 6.454856 5.643643 2.851072 5.069898 0.000000 5.286412 6.978049 7.640271 7.983280 9.168754 9.399152 9.870897 4.796121 5.731708 5.578109 7.100630 3.431415 3.899984 2.175247 3.453946 1.095413 2.180665 8.132027 7.757448 9.564425 9.624225 10.147975 9.543721 10.942029 9.879637 5.305921 7.891273 6.030345 2.509409 4.358179 0.000000 4.697407 7.798701 8.026542 9.092996 9.499503 10.346415 10.506844 5.351679 5.697756 6.554518 7.085366 3.924403 3.411660 3.449897 2.170969 2.181528 1.095899 9.331868 9.094106 9.824272 9.733262 11.248825 10.438887 11.521193 10.549096 6.684001 7.578799 5.059675 4.352468 2.510195 2.499015 0.000000 C16H15N 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 0 206.1778999999999 AuxInfo=1/0/N:6,7,16,17,4,5,14,15,10,11,2,3,12,8,13,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32NC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1s8;s2s8;s3s9;s8;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4898117 0.2468603 0.2136858 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= 8778 NPrTT= 44953 LenC2= 7903 LenP2D= 26418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.49D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -672.306387557779 -672.383442051577 -0.077054493798 -672.526462567856 -0.143020516279 -672.169334361307 0.357128206548 -672.535867939474 -0.366533578167 -672.576478466367 -0.040610526893 -672.576585816219 -0.000107349852 -672.576593727728 -0.000007911509 -672.576596124970 -0.000002397242 -672.576750501496 -0.000154376526 -672.576750771798 -0.000000270303 -672.576750702688 0.000000069110 -672.576750901371 -0.000000198683 -672.576750909311 -0.000000007940 -672.576750909529 -0.000000000217 -672.576750909558 -0.000000000030 -672.576750909551 0.000000000007 -672.576750910 17 6.690267344390e+02 -3.740443147614e+03 1.309395914113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.40D-15 1.01D-09 XBig12= 7.06D+02 1.92D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.40D-15 1.01D-09 XBig12= 1.18D+02 1.87D+00. 96 vectors produced by pass 2 Test12= 8.40D-15 1.01D-09 XBig12= 6.58D-01 6.31D-02. 96 vectors produced by pass 3 Test12= 8.40D-15 1.01D-09 XBig12= 2.18D-04 1.33D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.01D-09 XBig12= 4.04D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.01D-09 XBig12= 3.47D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.01D-09 XBig12= 2.28D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.586 7.468 175.364 0.295 1.191 86.041 528.480 17.559 381.999 1.014 4.594 140.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2000.100S 2018-03-26T12:10:37.000+02:00 -14.03460 -9.93867 -9.93621 -9.90478 -9.90227 -9.90224 -9.89983 -9.89979 -9.89917 -9.89873 -9.89645 -9.89394 -9.89375 -9.89336 -9.89063 -9.88923 -9.88841 -0.89199 -0.77359 -0.76070 -0.72930 -0.69813 -0.68364 -0.66598 -0.64809 -0.63093 -0.58850 -0.55593 -0.54197 -0.53222 -0.51745 -0.49388 -0.47872 -0.44574 -0.43868 -0.42236 -0.40178 -0.39248 -0.38271 -0.38145 -0.37696 -0.37512 -0.37173 -0.36162 -0.34129 -0.33739 -0.32997 -0.31751 -0.29968 -0.29811 -0.29626 -0.28411 -0.27415 -0.26843 -0.26749 -0.23819 -0.21690 -0.18314 -0.17282 -0.05246 -0.02375 -0.00231 0.00934 0.06007 0.09017 0.09923 0.10301 0.10689 0.11148 0.11349 0.12073 0.12925 0.13655 0.13701 0.14448 0.14937 0.16065 0.16557 0.17061 0.18373 0.19057 0.19379 0.19655 0.19995 0.21232 0.21889 0.22135 0.23225 0.23529 0.24211 0.25145 0.25844 0.26943 0.27699 0.28409 0.28596 0.28939 0.29202 0.29525 0.31123 0.31517 0.33037 0.33641 0.34367 0.35546 0.35910 0.36201 0.36667 0.37087 0.37737 0.38423 0.38611 0.39379 0.39804 0.40523 0.41270 0.41372 0.41976 0.42187 0.42790 0.43239 0.44073 0.45260 0.46075 0.47119 0.47930 0.48219 0.49612 0.50739 0.51728 0.55003 0.55708 0.56191 0.57693 0.58529 0.60685 0.61704 0.62416 0.62592 0.63079 0.65191 0.65656 0.69992 0.71245 0.73555 0.76236 0.79998 0.82055 0.83485 0.85325 0.87204 0.90382 0.90610 0.93301 0.93782 0.95535 0.97450 0.98780 0.99322 1.00518 1.01657 1.03975 1.07538 1.08516 1.10612 1.11177 1.12810 1.13158 1.14062 1.15625 1.18511 1.18682 1.20079 1.22077 1.24326 1.29125 1.29557 1.38232 1.40837 1.42468 1.46815 1.46996 1.50711 22.29769 22.46051 22.53670 22.55908 22.58469 22.59917 22.62032 22.63159 22.67571 22.68409 22.68976 22.70288 22.75047 22.77266 22.79113 22.83698 31.52949 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.483945 0.286835 0.341794 -0.548378 -0.542449 -0.412456 -0.410658 0.173896 0.222698 -0.584129 -0.563930 0.180814 0.223926 -0.401064 -0.376564 -0.257962 -0.217616 0.214399 0.221026 0.216472 0.220123 0.206042 0.203419 0.205233 0.204173 0.238569 0.235790 0.299845 0.232436 0.230108 0.220663 0.220892 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 N C C C C C C C C C C C C C C C C -0.184099 0.286835 0.341794 -0.112954 -0.105854 -0.002996 -0.001252 0.173896 0.222698 -0.345560 -0.328139 0.180814 0.223926 -0.168628 -0.146456 -0.037300 0.003276 0.00000 -3.32784615e-01 -6.34304515e-01 -9.98247578e-03 3.02585739e+02 7.46776424e+00 1.75364462e+02 2.95272482e-01 1.19056698e+00 8.60412186e+01 -6.1936 -0.0006 -0.0002 0.0002 5.1584 11.0605 60.4432 87.4826 115.0984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.3743 87.4749 115.0802 147.7202 193.8998 221.3295 285.1755 306.5067 334.9725 346.3750 367.6152 425.2416 444.9872 446.4053 478.6552 481.3489 510.5137 561.1703 571.4278 604.2276 639.8981 647.9696 712.8504 715.2247 731.4630 751.6065 772.1741 792.3938 821.1863 851.7056 852.8308 860.0603 876.4457 890.0865 922.1034 932.5186 933.7022 952.3162 970.0581 997.3945 1016.9184 1082.5768 1091.0812 1106.2254 1131.3280 1141.8780 1160.5065 1165.7965 1184.1768 1206.8824 1231.0784 1237.5893 1248.3238 1254.9950 1275.0450 1301.2911 1320.0935 1336.6041 1341.5933 1343.4204 1355.9860 1396.4523 1414.5992 1443.8441 1454.1379 1458.7375 1468.3974 1469.5044 1474.8396 1481.9026 1486.4854 1583.4332 1589.5505 1625.0171 1647.3453 2951.7836 2952.4385 2976.7283 2977.4645 3014.7294 3016.7421 3038.3951 3046.5957 3115.1030 3118.2161 3123.9910 3131.9138 3145.1079 3163.3042 3613.3963 3.8971 3.0148 2.8404 4.6418 3.5417 3.4297 3.0207 3.1618 3.8095 3.0196 3.5873 2.6518 3.1395 3.1805 2.4514 1.4097 3.6472 5.2029 3.6541 4.4652 4.1872 2.9715 4.8461 5.0924 2.6121 1.7209 2.9306 4.9107 1.4885 1.4540 4.2615 1.4800 2.6189 1.5019 1.4862 1.4024 2.5199 3.0832 1.3064 2.9361 1.9795 1.8419 1.6478 1.8789 1.2426 1.9365 1.3834 1.1414 1.7016 3.4935 1.4172 1.4539 1.3833 2.2930 1.2966 2.2983 1.5796 1.7175 1.7119 1.4130 1.8090 3.9673 4.1946 3.6075 1.3043 1.1001 1.8747 1.1711 1.1185 4.1558 3.6658 7.0881 6.5371 7.0507 7.9877 1.0648 1.0646 1.0640 1.0619 1.0934 1.0949 1.0985 1.1043 1.0912 1.0915 1.0849 1.0891 1.0951 1.1002 1.0801 0.0084 0.0136 0.0222 0.0597 0.0785 0.0990 0.1447 0.1750 0.2518 0.2134 0.2856 0.2825 0.3663 0.3734 0.3309 0.1924 0.5600 0.9653 0.7030 0.9605 1.0102 0.7351 1.4509 1.5348 0.8234 0.5728 1.0295 1.8167 0.5914 0.6214 1.8262 0.6450 1.1853 0.7011 0.7446 0.7185 1.2943 1.6475 0.7243 1.7209 1.2061 1.2719 1.1557 1.3547 0.9371 1.4877 1.0977 0.9140 1.4059 2.9980 1.2655 1.3120 1.2701 2.1278 1.2419 2.2930 1.6218 1.8078 1.8154 1.5025 1.9598 4.5583 4.9454 4.4310 1.6249 1.3792 2.3816 1.4900 1.4334 5.3771 4.7724 10.4707 9.7316 10.9698 12.7715 5.4661 5.4674 5.5551 5.5467 5.8552 5.8707 5.9750 6.0393 6.2387 6.2529 6.2385 6.2942 6.3824 6.4862 8.3087 1.1710 0.0514 1.6866 0.4887 0.6514 0.5440 0.5946 0.8076 0.8834 0.5961 0.6636 8.5681 0.6876 1.6089 26.3735 82.1870 2.7179 0.0804 2.9916 6.8897 1.5853 0.5197 0.7381 1.5033 29.7126 66.0986 14.4255 1.3864 10.1880 1.5706 2.4407 23.5902 0.8338 0.7700 21.3491 1.5748 2.0637 2.7419 0.0057 7.8321 6.3672 1.8373 0.0590 5.7226 0.7947 7.2689 1.3639 2.0655 4.5195 4.5495 4.9222 21.7338 34.4405 31.8263 1.4502 13.8671 3.3623 7.8400 42.1566 6.7099 16.4774 2.7064 21.2957 23.2270 1.8691 17.7334 40.1478 13.1801 2.8526 36.6722 28.7966 2.8540 2.1110 43.6921 15.0183 46.1057 20.5386 41.1085 34.7574 72.8610 4.6899 90.4185 70.4722 27.4721 0.5465 2.1707 3.1782 35.0068 37.8384 45.7747 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.08 0.01 0.01 -0.06 -0.01 0.01 0.05 -0.06 -0.01 0.17 0.06 0.00 0.22 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.19 0.15 0.10 -0.09 -0.07 -0.05 -0.17 -0.13 0.06 0.05 0.06 -0.02 0.01 -0.02 -0.01 0.29 -0.24 -0.03 0.18 0.02 0.00 0.39 0.24 0.01 0.22 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 0.17 0.00 0.00 0.30 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.01 -0.13 0.00 -0.02 0.22 0.03 -0.05 -0.14 -0.01 0.06 0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.09 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